dataset of thermodynamic data for gwb programs dataset format: jul22 activity model: h-m-w fugacity model: tsonopoulos * * -- based on the data0.ypf.R2 data file * Yucca Mountain Pitzer File Version 2.0 * PITZER THERMODYNAMIC DATABASE INCLUDING ACTINIDES AND TRANSITION METALS * (09/28/2006) * The original file (data0.ypf.R2) is attached at the end of this file! * * Credits: * * Jove-Colon, C., Wolery T, Rard, J, Wijesinghe, A, Jareck, and R, Helean K: 2007. * Pitzer database development: Description of the Pitzer geochemical thermodynamic * database data0.ypf.R2. Appendix I. In In-Drift Precipitates/Salts Model, * Report ANL-EBS-MD-000045 REV 03, DOC.20070306.0037 Las Vegas, Nevada: Sandia * National Laboratories. * * Re-formatted for the GWB by Frank Bok, Helmholtz-Zentrum Dresden-Rossendorf * temperatures 0.0000 25.0000 60.0000 100.0000 150.0000 200.0000 250.0000 300.0000 * pressures 1.0132 1.0132 1.0132 1.0132 4.7572 15.5365 39.7365 85.8378 * debye huckel a (adh) .4939 .5114 .5465 .5995 .6855 .7994 .9593 1.2180 * debye huckel b (bdh) .3253 .3288 .3346 .3421 .3525 .3639 .3766 .3925 40 elements Aluminium (Al) mole wt.= 26.9815 g Americium (Am) mole wt.= 243.0000 g Boron (B ) mole wt.= 10.8110 g Barium (Ba) mole wt.= 137.3270 g Bromine (Br) mole wt.= 79.9040 g Carbon (C ) mole wt.= 12.0110 g Calcium (Ca) mole wt.= 40.0780 g Chlorine (Cl) mole wt.= 35.4527 g Curium (Cm) mole wt.= 247.0000 g Cobalt (Co) mole wt.= 58.9332 g Chromium (Cr) mole wt.= 51.9961 g Cesium (Cs) mole wt.= 132.9054 g Copper (Cu) mole wt.= 63.5460 g Fluorine (F ) mole wt.= 18.9984 g Iron (Fe) mole wt.= 55.8470 g Gadolinium (Gd) mole wt.= 157.2500 g Hydrogen (H ) mole wt.= 1.0079 g Iodine (I ) mole wt.= 126.9045 g Potassium (K ) mole wt.= 39.0983 g Lithium (Li) mole wt.= 6.9410 g Magnesium (Mg) mole wt.= 24.3050 g Manganese (Mn) mole wt.= 54.9380 g Molybdenum (Mo) mole wt.= 95.9400 g Nitrogen (N ) mole wt.= 14.0067 g Sodium (Na) mole wt.= 22.9898 g Neodymium (Nd) mole wt.= 144.2400 g Nickel (Ni) mole wt.= 58.6934 g Neptunium (Np) mole wt.= 237.0000 g Oxygen (O ) mole wt.= 15.9994 g Phosphorus (P ) mole wt.= 30.9738 g Plutonium (Pu) mole wt.= 244.0000 g Rubidium (Rb) mole wt.= 85.4678 g Sulfur (S ) mole wt.= 32.0660 g Silicon (Si) mole wt.= 28.0855 g Strontium (Sr) mole wt.= 87.6200 g Technetium (Tc) mole wt.= 99.0000 g Thorium (Th) mole wt.= 232.0381 g Uranium (U ) mole wt.= 238.0289 g Zinc (Zn) mole wt.= 65.3900 g Zirconium (Zr) mole wt.= 91.2240 g -end- 41 basis species H2O charge= 0 ion size= 500.0 A mole wt.= 18.0152 g 2 elements in species 2.000 H 1.000 O Al+++ charge= 3 ion size= 500.0 A mole wt.= 26.9815 g 1 elements in species 1.000 Al Am+++ charge= 3 ion size= 500.0 A mole wt.= 243.0000 g 1 elements in species 1.000 Am B(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 61.8329 g 3 elements in species 1.000 B 3.000 H 3.000 O Ba++ charge= 2 ion size= 500.0 A mole wt.= 137.3270 g 1 elements in species 1.000 Ba Br- charge= -1 ion size= 500.0 A mole wt.= 79.9040 g 1 elements in species 1.000 Br Ca++ charge= 2 ion size= 500.0 A mole wt.= 40.0780 g 1 elements in species 1.000 Ca Cl- charge= -1 ion size= 500.0 A mole wt.= 35.4527 g 1 elements in species 1.000 Cl Cm+++ charge= 3 ion size= 500.0 A mole wt.= 247.0000 g 1 elements in species 1.000 Cm Co++ charge= 2 ion size= 500.0 A mole wt.= 58.9332 g 1 elements in species 1.000 Co Cr+++ charge= 3 ion size= 500.0 A mole wt.= 51.9961 g 1 elements in species 1.000 Cr Cs+ charge= 1 ion size= 500.0 A mole wt.= 132.9054 g 1 elements in species 1.000 Cs Cu++ charge= 2 ion size= 500.0 A mole wt.= 63.5460 g 1 elements in species 1.000 Cu F- charge= -1 ion size= 500.0 A mole wt.= 18.9984 g 1 elements in species 1.000 F Fe++ charge= 2 ion size= 500.0 A mole wt.= 55.8470 g 1 elements in species 1.000 Fe Gd+++ charge= 3 ion size= 500.0 A mole wt.= 157.2500 g 1 elements in species 1.000 Gd H+ charge= 1 ion size= 500.0 A mole wt.= 1.0079 g 1 elements in species 1.000 H HCO3- charge= -1 ion size= 500.0 A mole wt.= 61.0171 g 3 elements in species 1.000 C 1.000 H 3.000 O HPO4-- charge= -2 ion size= 500.0 A mole wt.= 95.9793 g 3 elements in species 1.000 H 4.000 O 1.000 P I- charge= -1 ion size= 500.0 A mole wt.= 126.9045 g 1 elements in species 1.000 I K+ charge= 1 ion size= 500.0 A mole wt.= 39.0983 g 1 elements in species 1.000 K Li+ charge= 1 ion size= 500.0 A mole wt.= 6.9410 g 1 elements in species 1.000 Li Mg++ charge= 2 ion size= 500.0 A mole wt.= 24.3050 g 1 elements in species 1.000 Mg Mn++ charge= 2 ion size= 500.0 A mole wt.= 54.9380 g 1 elements in species 1.000 Mn MoO4-- charge= -2 ion size= 500.0 A mole wt.= 159.9376 g 2 elements in species 1.000 Mo 4.000 O Na+ charge= 1 ion size= 500.0 A mole wt.= 22.9898 g 1 elements in species 1.000 Na Nd+++ charge= 3 ion size= 500.0 A mole wt.= 144.2400 g 1 elements in species 1.000 Nd Ni++ charge= 2 ion size= 500.0 A mole wt.= 58.6934 g 1 elements in species 1.000 Ni NO3- charge= -1 ion size= 500.0 A mole wt.= 62.0049 g 2 elements in species 1.000 N 3.000 O NpO2+ charge= 1 ion size= 500.0 A mole wt.= 268.9988 g 2 elements in species 1.000 Np 2.000 O O2(aq) charge= 0 ion size= 500.0 A mole wt.= 31.9988 g 1 elements in species 2.000 O PuO2+ charge= 1 ion size= 500.0 A mole wt.= 275.9988 g 2 elements in species 2.000 O 1.000 Pu Rb+ charge= 1 ion size= 500.0 A mole wt.= 85.4678 g 1 elements in species 1.000 Rb SiO2(aq) charge= 0 ion size= 500.0 A mole wt.= 60.0843 g 2 elements in species 2.000 O 1.000 Si SO4-- charge= -2 ion size= 500.0 A mole wt.= 96.0636 g 2 elements in species 4.000 O 1.000 S Sr++ charge= 2 ion size= 500.0 A mole wt.= 87.6200 g 1 elements in species 1.000 Sr TcO4- charge= -1 ion size= 500.0 A mole wt.= 162.9976 g 2 elements in species 4.000 O 1.000 Tc Th++++ charge= 4 ion size= 500.0 A mole wt.= 232.0381 g 1 elements in species 1.000 Th UO2++ charge= 2 ion size= 500.0 A mole wt.= 270.0277 g 2 elements in species 2.000 O 1.000 U Zn++ charge= 2 ion size= 500.0 A mole wt.= 65.3900 g 1 elements in species 1.000 Zn Zr++++ charge= 4 ion size= 500.0 A mole wt.= 91.2240 g 1 elements in species 1.000 Zr -end- 24 redox couples Am++ charge= 2 ion size= 500.0 A mole wt.= 243.0000 g 4 species in reaction -.250 O2(g) 1.000 Am+++ .500 H2O -1.000 H+ 66.1230 59.6550 52.1783 45.3165 38.5253 33.1271 28.7110 25.0128 * Source: data0.ymp.R2 Am++++ charge= 4 ion size= 500.0 A mole wt.= 243.0000 g 4 species in reaction .250 O2(g) 1.000 Am+++ -.500 H2O 1.000 H+ 24.4899 23.4320 22.1496 20.9176 19.6484 18.6122 17.7614 17.0643 * Source: data0.ymp.R2 AmO2+ charge= 1 ion size= 500.0 A mole wt.= 274.9988 g 4 species in reaction .500 O2(g) 1.000 Am+++ 1.000 H2O -2.000 H+ 18.4277 16.8332 15.0507 13.4700 11.9471 10.7457 9.7386 8.8443 * Source: data0.ymp.R2 AmO2++ charge= 2 ion size= 500.0 A mole wt.= 274.9988 g 4 species in reaction .750 O2(g) 1.000 Am+++ .500 H2O -1.000 H+ 24.7620 23.0358 21.0145 19.1413 17.2626 15.7368 14.4484 13.3263 * Source: data0.ymp.R2 BH4- charge= -1 ion size= 500.0 A mole wt.= 14.8426 g 4 species in reaction -2.000 O2(g) 1.000 B(OH)3(aq) 1.000 H2O -1.000 H+ 253.9170 231.3073 205.4201 181.8507 158.7428 140.6243 126.1057 114.3374 * Source: data0.ymp.R2 ClO4- charge= -1 ion size= 500.0 A mole wt.= 99.4503 g 2 species in reaction 2.000 O2(g) 1.000 Cl- 22.1034 21.5057 20.7973 20.1214 19.4174 18.8212 18.2962 17.8103 * Source: data0.ymp.R2 CrO4-- charge= -2 ion size= 500.0 A mole wt.= 115.9937 g 4 species in reaction .750 O2(g) 1.000 Cr+++ 2.500 H2O -5.000 H+ 13.3037 11.8888 10.4704 9.3902 8.5746 8.1635 8.0620 8.2996 * Source: data0.ymp.R2; reversed sign Fe+++ charge= 3 ion size= 500.0 A mole wt.= 55.8470 g 4 species in reaction .250 O2(g) 1.000 Fe++ 1.000 H+ -.500 H2O -9.3693 -7.7654 -5.9151 -4.2176 -2.5286 -1.1656 -.0198 .9786 * Source: data0.ymp.R2 H2(aq) charge= 0 ion size= 500.0 A mole wt.= 2.0158 g 2 species in reaction -.500 O2(g) 1.000 H2O 49.1500 44.6575 39.4400 34.6224 29.8242 25.9892 22.8409 20.1881 * Source: data0.ymp.R2 HPO3-- charge= -2 ion size= 500.0 A mole wt.= 79.9799 g 2 species in reaction -.500 O2(g) 1.000 HPO4-- 53.7617 48.6057 42.6351 37.1358 31.6711 27.3143 23.7497 20.7711 * Source: data0.ymp.R2 HS- charge= -1 ion size= 500.0 A mole wt.= 33.0739 g 3 species in reaction -2.000 O2(g) 1.000 SO4-- 1.000 H+ 146.7859 132.5203 116.0105 100.8144 85.7147 73.6540 63.7280 55.2988 * Source: data0.ymp.R2 Mn+++ charge= 3 ion size= 500.0 A mole wt.= 54.9380 g 4 species in reaction .250 O2(g) 1.000 Mn++ 1.000 H+ -.500 H2O 3.9465 4.7324 5.6681 6.5533 7.4678 8.2424 8.9310 9.5653 * Source: data0.ymp.R2 MnO4-- charge= -2 ion size= 500.0 A mole wt.= 118.9356 g 4 species in reaction 1.000 O2(g) 1.000 Mn++ 2.000 H2O -4.000 H+ 37.5469 35.2396 32.8320 30.8816 29.2557 28.2614 27.7523 27.7201 * Source: data0.ymp.R2 NH4+ charge= 1 ion size= 500.0 A mole wt.= 18.0383 g 4 species in reaction 2.000 H+ 1.000 H2O 1.000 NO3- -2.000 O2(g) 52.7954 47.0625 40.4141 34.2836 28.1770 23.2805 19.2218 15.7197 * Source: data0.ymp.R2 * (Obtained by combining the reactions on data0.ymp.R2 for NH4+ and NH3(aq)) * [AuxBasisSpecies.xls] NO2- charge= -1 ion size= 500.0 A mole wt.= 46.0055 g 2 species in reaction -.500 O2(g) 1.000 NO3- 15.4265 13.7857 11.9100 10.2042 8.5327 7.2212 6.1674 5.3062 * Source: data0.ymp.R2 * (Obtained by combining the reactions on data0.ymp.R2 for NO2- and NO3-) * [AuxBasisSpecies.xls] Np+++ charge= 3 ion size= 500.0 A mole wt.= 237.0000 g 4 species in reaction -.500 O2(g) 1.000 NpO2+ -1.000 H2O 2.000 H+ 30.2579 27.6311 24.5634 21.7116 18.8682 16.6225 14.8388 13.4272 * Source: data0.ymp.R2 Np++++ charge= 4 ion size= 500.0 A mole wt.= 237.0000 g 4 species in reaction -.250 O2(g) 1.000 NpO2+ -1.500 H2O 3.000 H+ 10.3964 10.5500 10.6102 10.5572 10.4156 10.2690 10.1733 10.1622 * Source: data0.ymp.R2 NpO2++ charge= 2 ion size= 500.0 A mole wt.= 268.9988 g 4 species in reaction .250 O2(g) 1.000 NpO2+ -.500 H2O 1.000 H+ -1.6314 -1.1851 -.7603 -.4470 -.2064 -.0606 .0386 .1247 * Source: data0.ymp.R2 Pu+++ charge= 3 ion size= 500.0 A mole wt.= 244.0000 g 4 species in reaction -.500 O2(g) 1.000 PuO2+ -1.000 H2O 2.000 H+ 6.8918 6.3912 5.7651 5.1429 4.4937 3.9785 3.5945 3.3384 * Source: data0.ymp.R2 Pu++++ charge= 4 ion size= 500.0 A mole wt.= 244.0000 g 4 species in reaction -.250 O2(g) 1.000 PuO2+ -1.500 H2O 3.000 H+ 2.3229 3.3087 4.3247 5.1444 5.8616 6.3924 6.8445 7.2858 * Source: data0.ymp.R2 PuO2++ charge= 2 ion size= 500.0 A mole wt.= 275.9988 g 4 species in reaction .250 O2(g) 1.000 PuO2+ -.500 H2O 1.000 H+ -5.8743 -4.9576 -3.9924 -3.1857 -2.4595 -1.9308 -1.5218 -1.1800 * Source: data0.ymp.R2 SO3-- charge= -2 ion size= 500.0 A mole wt.= 80.0642 g 2 species in reaction -.500 O2(g) 1.000 SO4-- 49.5676 45.1752 40.1313 35.5297 31.0086 27.4518 24.5835 22.2231 * Source: data0.ymp.R2 TcO++ charge= 2 ion size= 500.0 A mole wt.= 114.9994 g 4 species in reaction -.750 O2(g) 1.000 TcO4- -1.500 H2O 3.000 H+ 500.0000 28.8779 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U++++ charge= 4 ion size= 500.0 A mole wt.= 238.0289 g 4 species in reaction -.500 O2(g) 1.000 UO2++ -1.000 H2O 2.000 H+ 34.7704 32.5032 29.8712 27.4343 25.0144 23.1150 21.6202 20.4500 * Source: data0.ymp.R2 -end- 171 aqueous species (UO2)11(CO3)6(OH)12-- charge= -2 ion size= 500.0 A mole wt.= 3534.4475 g 4 species in reaction 11.000 UO2++ 6.000 HCO3- 12.000 H2O -18.000 H+ 500.0000 25.8549 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 (UO2)2(OH)2++ charge= 2 ion size= 500.0 A mole wt.= 574.0700 g 3 species in reaction 2.000 UO2++ 2.000 H2O -2.000 H+ 6.2899 5.6565 4.9922 4.4421 3.9459 3.5707 3.2501 2.9307 * Source: data0.ymp.R2 (UO2)2CO3(OH)3- charge= -1 ion size= 500.0 A mole wt.= 651.0865 g 4 species in reaction 2.000 UO2++ 1.000 HCO3- 3.000 H2O -4.000 H+ 500.0000 11.2448 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 (UO2)2NpO2(CO3)6------ charge= -6 ion size= 500.0 A mole wt.= 1169.1094 g 4 species in reaction 2.000 UO2++ 1.000 NpO2++ 6.000 HCO3- -6.000 H+ 500.0000 8.4965 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)2OH+++ charge= 3 ion size= 500.0 A mole wt.= 557.0627 g 3 species in reaction 2.000 UO2++ 1.000 H2O -1.000 H+ 500.0000 2.7291 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)2PuO2(CO3)6------ charge= -6 ion size= 500.0 A mole wt.= 1176.1094 g 4 species in reaction 2.000 UO2++ 1.000 PuO2++ 6.000 HCO3- -6.000 H+ 500.0000 9.3821 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)3(CO3)6------ charge= -6 ion size= 500.0 A mole wt.= 1170.1383 g 3 species in reaction 3.000 UO2++ 6.000 HCO3- -6.000 H+ 8.5924 8.0930 7.7089 7.5275 7.4843 7.4990 7.4593 7.2623 * Source: data0.ymp.R2 (UO2)3(OH)4++ charge= 2 ion size= 500.0 A mole wt.= 878.1123 g 3 species in reaction 3.000 UO2++ 4.000 H2O -4.000 H+ 500.0000 11.9618 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)3(OH)5+ charge= 1 ion size= 500.0 A mole wt.= 895.1196 g 3 species in reaction 3.000 UO2++ 5.000 H2O -5.000 H+ 17.2568 15.6191 13.9164 12.5227 11.2846 10.3646 9.5883 8.8195 * Source: data0.ymp.R2 (UO2)3(OH)7- charge= -1 ion size= 500.0 A mole wt.= 929.1342 g 3 species in reaction 3.000 UO2++ 7.000 H2O -7.000 H+ 500.0000 31.0836 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)3O(OH)2(HCO3)+ charge= 1 ion size= 500.0 A mole wt.= 921.1142 g 4 species in reaction 3.000 UO2++ 1.000 HCO3- 3.000 H2O -4.000 H+ 500.0000 9.7457 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 (UO2)4(OH)7+ charge= 1 ion size= 500.0 A mole wt.= 1199.1619 g 3 species in reaction 4.000 UO2++ 7.000 H2O -7.000 H+ 500.0000 21.9946 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AlF++ charge= 2 ion size= 500.0 A mole wt.= 45.9799 g 2 species in reaction 1.000 Al+++ 1.000 F- 500.0000 -7.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AlF2+ charge= 1 ion size= 500.0 A mole wt.= 64.9783 g 2 species in reaction 1.000 Al+++ 2.000 F- 500.0000 -12.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AlF3(aq) charge= 0 ion size= 500.0 A mole wt.= 83.9767 g 2 species in reaction 1.000 Al+++ 3.000 F- 500.0000 -16.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AlF4- charge= -1 ion size= 500.0 A mole wt.= 102.9751 g 2 species in reaction 1.000 Al+++ 4.000 F- 500.0000 -19.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 * data0.ymp.R2 = -19.1 AlO+ charge= 1 ion size= 500.0 A mole wt.= 42.9809 g 3 species in reaction 1.000 H2O 1.000 Al+++ -2.000 H+ 500.0000 10.5940 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table 5.1.1 AlO2- charge= -1 ion size= 500.0 A mole wt.= 58.9803 g 3 species in reaction 2.000 H2O 1.000 Al+++ -4.000 H+ 500.0000 22.8790 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table 5.1.1 AlOH++ charge= 2 ion size= 500.0 A mole wt.= 43.9888 g 3 species in reaction 1.000 H2O 1.000 Al+++ -1.000 H+ 500.0000 4.9570 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table 5.1.1 Am(CO3)+ charge= 1 ion size= 500.0 A mole wt.= 303.0092 g 3 species in reaction 1.000 Am+++ 1.000 HCO3- -1.000 H+ 500.0000 2.2288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Am(CO3)+ => Am+++ + CO3-- logK = -8.1000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II Am(CO3)+ + H+ => Am+++ + HCO3- logK = 2.2288 * * Original: * 2 species in reaction * 1.000 Am+++ 1.000 CO3-- * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Am(CO3)2- charge= -1 ion size= 500.0 A mole wt.= 363.0184 g 3 species in reaction 1.000 Am+++ 2.000 HCO3- -2.000 H+ 500.0000 7.6576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Am(CO3)2- => Am+++ + 2 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Am(CO3)2- + 2 H+ => Am+++ + 2 HCO3- logK = 7.6576 * * Original: * 2 species in reaction * 1.000 Am+++ 2.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Am(CO3)3--- charge= -3 ion size= 500.0 A mole wt.= 423.0276 g 3 species in reaction 1.000 Am+++ 3.000 HCO3- -3.000 H+ 500.0000 15.7864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Am(CO3)3--- => Am+++ + 3 CO3-- logK = -15.2000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II Am(CO3)3--- + 3 H+ => Am+++ + 3 HCO3- logK = 15.7864 * * Original: * 2 species in reaction * 1.000 Am+++ 3.000 CO3-- * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Am(CO3)4----- charge= -5 ion size= 500.0 A mole wt.= 483.0368 g 3 species in reaction 1.000 Am+++ 4.000 HCO3- -4.000 H+ 500.0000 28.3152 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Am(CO3)4----- => Am+++ + 4 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+4II Am(CO3)4----- + 4 H+ => Am+++ + 4 HCO3- logK = 28.3152 * * Original: * 2 species in reaction * 1.000 Am+++ 4.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Am(H2PO4)++ charge= 2 ion size= 500.0 A mole wt.= 339.9872 g 3 species in reaction 1.000 Am+++ 1.000 HPO4-- 1.000 H+ 500.0000 -11.4119 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Am(NO3)++ charge= 2 ion size= 500.0 A mole wt.= 305.0049 g 2 species in reaction 1.000 Am+++ 1.000 NO3- 500.0000 -1.3104 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Am(OH)++ charge= 2 ion size= 500.0 A mole wt.= 260.0073 g 3 species in reaction 1.000 Am+++ 1.000 H2O -1.000 H+ 500.0000 7.5551 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Am(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 277.0146 g 3 species in reaction 1.000 Am+++ 2.000 H2O -2.000 H+ 500.0000 15.6902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Am(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 294.0219 g 3 species in reaction 1.000 Am+++ 3.000 H2O -3.000 H+ 500.0000 25.7218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Am(SO4)+ charge= 1 ion size= 500.0 A mole wt.= 339.0636 g 2 species in reaction 1.000 Am+++ 1.000 SO4-- 500.0000 -3.2500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) Am(SO4)2- charge= -1 ion size= 500.0 A mole wt.= 435.1272 g 2 species in reaction 1.000 Am+++ 2.000 SO4-- 500.0000 -3.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) AmCl++ charge= 2 ion size= 500.0 A mole wt.= 278.4527 g 2 species in reaction 1.000 Am+++ 1.000 Cl- 500.0000 -.2400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) AmCl2+ charge= 1 ion size= 500.0 A mole wt.= 313.9054 g 2 species in reaction 1.000 Am+++ 2.000 Cl- 500.0000 .7400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) AmF++ charge= 2 ion size= 500.0 A mole wt.= 261.9984 g 2 species in reaction 1.000 Am+++ 1.000 F- 500.0000 -3.3601 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AmF2+ charge= 1 ion size= 500.0 A mole wt.= 280.9968 g 2 species in reaction 1.000 Am+++ 2.000 F- 500.0000 -5.7204 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 B(OH)4- charge= -1 ion size= 500.0 A mole wt.= 78.8402 g 3 species in reaction -1.000 H+ 1.000 B(OH)3(aq) 1.000 H2O 500.0000 9.2390 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * B3O3(OH)4- charge= -1 ion size= 500.0 A mole wt.= 148.4604 g 3 species in reaction -2.000 H2O -1.000 H+ 3.000 B(OH)3(aq) 500.0000 7.6188 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] B4O5(OH)4-- charge= -2 ion size= 500.0 A mole wt.= 191.2702 g 3 species in reaction -3.000 H2O -2.000 H+ 4.000 B(OH)3(aq) 500.0000 16.2554 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] CaB(OH)4+ charge= 1 ion size= 500.0 A mole wt.= 118.9182 g 4 species in reaction 1.000 B(OH)3(aq) 1.000 Ca++ 1.000 H2O -1.000 H+ 500.0000 7.5886 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] CaCl+ charge= 1 ion size= 500.0 A mole wt.= 75.5307 g 2 species in reaction 1.000 Ca++ 1.000 Cl- .7865 .7659 .6105 .3008 -.2261 -.8623 -1.5765 500.0000 * Source: 98ste/fel (Model 3) * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] CaCl2(aq) charge= 0 ion size= 500.0 A mole wt.= 110.9834 g 2 species in reaction 1.000 Ca++ 2.000 Cl- 20.3922 16.4677 12.1405 8.4156 5.0495 2.6927 1.0556 500.0000 * Source: 98ste/fel (Model 3) * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] CaCO3(aq) charge= 0 ion size= 500.0 A mole wt.= 100.0872 g 3 species in reaction 1.000 Ca++ 1.000 HCO3- -1.000 H+ 7.5046 7.0017 6.4546 5.9746 5.4924 5.0570 4.5885 3.9784 * Source: data0.ymp.R2 CaOH+ charge= 1 ion size= 500.0 A mole wt.= 57.0853 g 3 species in reaction 1.000 Ca++ 1.000 H2O -1.000 H+ 14.0851 12.8333 11.4163 10.1423 8.9034 7.9283 7.1264 6.4342 * Source: data0.ymp.R2 CaSO4(aq) charge= 0 ion size= 500.0 A mole wt.= 136.1416 g 2 species in reaction 1.000 Ca++ 1.000 SO4-- -1.2151 -1.6503 -2.1498 -2.6059 -3.0548 -3.7203 -4.6901 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Cm(CO3)+ charge= 1 ion size= 500.0 A mole wt.= 307.0092 g 3 species in reaction 1.000 Cm+++ 1.000 HCO3- -1.000 H+ 500.0000 2.2288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Cm(CO3)+ => Cm+++ + CO3-- logK = -8.1000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II Cm(CO3)+ + H+ => Cm+++ + HCO3- logK = 2.2288 * * Original: * 2 species in reaction * 1.000 Cm+++ 1.000 CO3-- * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Cm(CO3)2- charge= -1 ion size= 500.0 A mole wt.= 367.0184 g 3 species in reaction 1.000 Cm+++ 2.000 HCO3- -2.000 H+ 500.0000 7.6576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Cm(CO3)2- => Cm+++ + 2 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Cm(CO3)2- + 2 H+ => Cm+++ + 2 HCO3- logK = 7.6576 * * Original: * 2 species in reaction * 1.000 Cm+++ 2.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Cm(CO3)3--- charge= -3 ion size= 500.0 A mole wt.= 427.0276 g 3 species in reaction 1.000 Cm+++ 3.000 HCO3- -3.000 H+ 500.0000 15.7864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Cm(CO3)3--- => Cm+++ + 3 CO3-- logK = -15.2000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II Cm(CO3)3--- + 3 H+ => Cm+++ + 3 HCO3- logK = 15.7864 * * Original: * 2 species in reaction * 1.000 Cm+++ 3.000 CO3-- * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Cm(CO3)4----- charge= -5 ion size= 500.0 A mole wt.= 487.0368 g 3 species in reaction 1.000 Cm+++ 4.000 HCO3- -4.000 H+ 500.0000 28.3152 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Cm(CO3)4----- => Cm+++ + 4 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+4II Cm(CO3)4----- + 4 H+ => Cm+++ + 4 HCO3- logK = 28.3152 * * Original: * 2 species in reaction * 1.000 Cm+++ 4.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Cm(OH)++ charge= 2 ion size= 500.0 A mole wt.= 264.0073 g 3 species in reaction 1.000 Cm+++ 1.000 H2O -1.000 H+ 500.0000 7.5551 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Cm(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 281.0146 g 3 species in reaction 1.000 Cm+++ 2.000 H2O -2.000 H+ 500.0000 15.6902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Cm(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 298.0219 g 3 species in reaction 1.000 Cm+++ 3.000 H2O -3.000 H+ 500.0000 25.7218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2; same as Am(OH)3(aq) Cm(SO4)+ charge= 1 ion size= 500.0 A mole wt.= 343.0636 g 2 species in reaction 1.000 Cm+++ 1.000 SO4-- 500.0000 -3.2500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) Cm(SO4)2- charge= -1 ion size= 500.0 A mole wt.= 439.1272 g 2 species in reaction 1.000 Cm+++ 2.000 SO4-- 500.0000 -3.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) CmCl++ charge= 2 ion size= 500.0 A mole wt.= 282.4527 g 2 species in reaction 1.000 Cm+++ 1.000 Cl- 500.0000 -.2400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) CmCl2+ charge= 1 ion size= 500.0 A mole wt.= 317.9054 g 2 species in reaction 1.000 Cm+++ 2.000 Cl- 500.0000 .7400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) CO2(aq) charge= 0 ion size= 500.0 A mole wt.= 44.0098 g 3 species in reaction -1.000 H2O 1.000 HCO3- 1.000 H+ -6.5804 -6.3447 -6.2684 -6.3882 -6.7235 -7.1969 -7.7868 -8.5280 * Source: data0.ymp.R2 CO3-- charge= -2 ion size= 500.0 A mole wt.= 60.0092 g 2 species in reaction 1.000 HCO3- -1.000 H+ 10.6241 10.3288 10.1304 10.0836 10.2003 10.4648 10.8707 11.4638 * Source: data0.ymp.R2 Cr(OH)++ charge= 2 ion size= 500.0 A mole wt.= 69.0034 g 3 species in reaction 1.000 Cr+++ 1.000 H2O -1.000 H+ 500.0000 3.5700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor (Table 10), stated uncertainty 0.08 Cr(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 86.0107 g 3 species in reaction 1.000 Cr+++ 2.000 H2O -2.000 H+ 500.0000 9.8400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor (Table 10) Cr(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 103.0180 g 3 species in reaction 1.000 Cr+++ 3.000 H2O -3.000 H+ 500.0000 16.1900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor (Table 10) Cr(OH)4- charge= -1 ion size= 500.0 A mole wt.= 120.0253 g 3 species in reaction 1.000 Cr+++ 4.000 H2O -4.000 H+ 500.0000 27.6500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor (Table 10), stated uncertainty 0.12 Cr2O2(OH)4-- charge= -2 ion size= 500.0 A mole wt.= 204.0202 g 3 species in reaction 2.000 Cr+++ 6.000 H2O -8.000 H+ 500.0000 51.9302 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Rai/Hes, Table IV (modified reaction), uncertainty 0.24 Cr2O7-- charge= -2 ion size= 500.0 A mole wt.= 215.9880 g 3 species in reaction -1.000 H2O 2.000 CrO4-- 2.000 H+ -14.9370 -14.7024 -14.6961 -14.9431 -15.4932 -16.2543 -17.2399 -18.5679 * Source: data0.ymp.R2 * In excellent agreement with 98Bal/Nor -14.7(0.1), Table 9 CrBr++ charge= 2 ion size= 500.0 A mole wt.= 131.9001 g 2 species in reaction 1.000 Cr+++ 1.000 Br- 5.4088 4.7427 3.8137 2.8184 1.6618 .5582 -.5523 -1.7586 * Source: data0.ymp.R2 Fe(CO3)2-- charge= -2 ion size= 500.0 A mole wt.= 175.8654 g 3 species in reaction 1.000 Fe++ 2.000 HCO3- -2.000 H+ 500.0000 13.4976 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Fe(CO3)2-- => Fe++ + 2 CO3-- logK = -7.1600 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Fe(CO3)2-- + 2 H+ => Fe++ + 2 HCO3- logK = 13.4976 * * Original: * 2 species in reaction * 1.000 Fe++ 2.000 CO3-- * 500.0000 -7.1600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Mil/Yao (Table 1) Fe(OH)2(aq) charge= 0 ion size= 500.0 A mole wt.= 89.8616 g 3 species in reaction 1.000 Fe++ -2.000 H+ 2.000 H2O 500.0000 20.6100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao (Table 1) Fe(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 89.8616 g 3 species in reaction 1.000 Fe+++ -2.000 H+ 2.000 H2O 500.0000 6.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Liu/Mil Fe(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 106.8689 g 3 species in reaction 1.000 Fe+++ -3.000 H+ 3.000 H2O 500.0000 14.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Liu/Mil Fe(OH)4- charge= -1 ion size= 500.0 A mole wt.= 123.8762 g 3 species in reaction 1.000 Fe+++ -4.000 H+ 4.000 H2O 500.0000 22.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Liu/Mil Fe(SO4)2- charge= -1 ion size= 500.0 A mole wt.= 247.9742 g 2 species in reaction 1.000 Fe+++ 2.000 SO4-- 500.0000 -6.1100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao FeCl+ charge= 1 ion size= 500.0 A mole wt.= 91.2997 g 2 species in reaction 1.000 Fe++ 1.000 Cl- .1522 .1605 .0364 -.2061 -.6047 -1.0921 -1.6835 -2.4419 * Source: data0.ymp.R2 FeCl++ charge= 2 ion size= 500.0 A mole wt.= 91.2997 g 2 species in reaction 1.000 Fe+++ 1.000 Cl- 500.0000 -1.2800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao FeCl2+ charge= 1 ion size= 500.0 A mole wt.= 126.7524 g 2 species in reaction 1.000 Fe+++ 2.000 Cl- 500.0000 -1.1600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao FeCO3(aq) charge= 0 ion size= 500.0 A mole wt.= 115.8562 g 3 species in reaction 1.000 Fe++ 1.000 HCO3- -1.000 H+ 500.0000 4.8788 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 FeF+ charge= 1 ion size= 500.0 A mole wt.= 74.8454 g 2 species in reaction 1.000 Fe++ 1.000 F- -1.4631 -1.4272 -1.5151 -1.7150 -2.0595 -2.4951 -3.0404 -3.7621 * Source: data0.ymp.R2 FeF++ charge= 2 ion size= 500.0 A mole wt.= 74.8454 g 2 species in reaction 1.000 Fe+++ 1.000 F- 500.0000 -6.0300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao FeF2+ charge= 1 ion size= 500.0 A mole wt.= 93.8438 g 2 species in reaction 1.000 Fe+++ 2.000 F- 500.0000 -10.6600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao FeHCO3+ charge= 1 ion size= 500.0 A mole wt.= 116.8641 g 2 species in reaction 1.000 Fe++ 1.000 HCO3- 500.0000 -1.4700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 FeOH+ charge= 1 ion size= 500.0 A mole wt.= 72.8543 g 3 species in reaction 1.000 Fe++ -1.000 H+ 1.000 H2O 500.0000 9.5100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao (Table 1) FeOH++ charge= 2 ion size= 500.0 A mole wt.= 72.8543 g 3 species in reaction 1.000 Fe+++ -1.000 H+ 1.000 H2O 500.0000 2.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Liu/Mil FeSO4+ charge= 1 ion size= 500.0 A mole wt.= 151.9106 g 2 species in reaction 1.000 Fe+++ 1.000 SO4-- 500.0000 -4.2700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 95Mil/Yao H2CrO4(aq) charge= 0 ion size= 500.0 A mole wt.= 118.0095 g 2 species in reaction 2.000 H+ 1.000 CrO4-- 500.0000 -6.3100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor, Table 10 H2PO4- charge= -1 ion size= 500.0 A mole wt.= 96.9872 g 2 species in reaction 1.000 HPO4-- 1.000 H+ -7.3231 -7.2054 -7.1888 -7.2876 -7.5259 -7.8671 -8.3189 -8.9357 * Source: data0.ymp.R2 H3PO4(aq) charge= 0 ion size= 500.0 A mole wt.= 97.9951 g 2 species in reaction 1.000 HPO4-- 2.000 H+ -9.3933 -9.3751 -9.5434 -9.8805 -10.4425 -11.1429 -12.0169 -13.1928 * Source: data0.ymp.R2 HAlO2(aq) charge= 0 ion size= 500.0 A mole wt.= 59.9882 g 3 species in reaction 2.000 H2O 1.000 Al+++ -3.000 H+ 500.0000 16.4320 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table 5.1.1 HCrO4- charge= -1 ion size= 500.0 A mole wt.= 117.0016 g 2 species in reaction 1.000 H+ 1.000 CrO4-- -6.5276 -6.5238 -6.6671 -6.9386 -7.3746 -7.8968 -8.5190 -9.3091 * Within error to 98Bal/Nor, Table 10, -6.55(0.04) * Source: data0.ymp.R2 HSiO3- charge= -1 ion size= 500.0 A mole wt.= 77.0916 g 3 species in reaction 1.000 SiO2(aq) 1.000 H2O -1.000 H+ 10.2895 9.8419 9.3658 9.0315 8.8598 8.8949 9.0985 9.4741 * Source: 97sve/sho * [Silicic_acid_data0_ymp_R5.xls and file HSiO3_aq_species.kxy] HSO4- charge= -1 ion size= 500.0 A mole wt.= 97.0715 g 2 species in reaction 1.000 SO4-- 1.000 H+ -1.7193 -1.9791 -2.4371 -3.0002 -3.7234 -4.4683 -5.2633 -6.1799 * Source: data0.ymp.R2 HUO4- charge= -1 ion size= 500.0 A mole wt.= 303.0344 g 3 species in reaction 1.000 UO2++ 2.000 H2O -3.000 H+ 20.4249 19.2454 17.9434 16.8200 15.7991 15.0824 14.5986 14.3352 * COMMENT: HUO4- is the nonconventional equivalent of * UO2(OH)3-; the delG0f value adopted for HUO4- is * consistent with those given for UO2(OH)3- and H2O by * 92gre/fug and 91joh/nor, respectively. See data0.ymp.R2 * for more information on these sources. * Source: data0.ymp.R2 MgB(OH)4+ charge= 1 ion size= 500.0 A mole wt.= 103.1452 g 4 species in reaction 1.000 B(OH)3(aq) 1.000 Mg++ 1.000 H2O -1.000 H+ 500.0000 7.8397 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea [Minerals_Aq_Species_Solid_Boron_Actn.xls] MgCO3(aq) charge= 0 ion size= 500.0 A mole wt.= 84.3142 g 3 species in reaction 1.000 Mg++ 1.000 HCO3- -1.000 H+ 7.7424 7.3499 6.9292 6.5742 6.2284 5.9109 5.5428 5.0192 * Source: data0.ymp.R2 MgHCO3+ charge= 1 ion size= 500.0 A mole wt.= 85.3221 g 2 species in reaction 1.000 Mg++ 1.000 HCO3- -1.0770 -1.0357 -1.1604 -1.4229 -1.8523 -2.3688 -2.9844 -3.7577 * Source: data0.ymp.R2 MgOH+ charge= 1 ion size= 500.0 A mole wt.= 41.3123 g 3 species in reaction -1.000 H+ 1.000 Mg++ 1.000 H2O 12.6741 11.6825 10.5017 9.3988 8.2907 7.3921 6.6344 5.9667 * Source: data0.ymp.R2 Nd(CO3)+ charge= 1 ion size= 500.0 A mole wt.= 204.2492 g 3 species in reaction 1.000 Nd+++ 1.000 HCO3- -1.000 H+ 500.0000 2.2288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Nd(CO3)+ => Nd+++ + CO3-- logK = -8.1000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II Nd(CO3)+ + H+ => Nd+++ + HCO3- logK = 2.2288 * * Original: * 2 species in reaction * 1.000 Nd+++ 1.000 CO3-- * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Nd(CO3)2- charge= -1 ion size= 500.0 A mole wt.= 264.2584 g 3 species in reaction 1.000 Nd+++ 2.000 HCO3- -2.000 H+ 500.0000 7.6576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Nd(CO3)2- => Nd+++ + 2 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Nd(CO3)2- + 2 H+ => Nd+++ + 2 HCO3- logK = 7.6576 * * Original: * 2 species in reaction * 1.000 Nd+++ 2.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Nd(CO3)3--- charge= -3 ion size= 500.0 A mole wt.= 324.2676 g 3 species in reaction 1.000 Nd+++ 3.000 HCO3- -3.000 H+ 500.0000 15.7864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Nd(CO3)3--- => Nd+++ + 3 CO3-- logK = -15.2000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II Nd(CO3)3--- + 3 H+ => Nd+++ + 3 HCO3- logK = 15.7864 * * Original: * 2 species in reaction * 1.000 Nd+++ 3.000 CO3-- * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Nd(CO3)4----- charge= -5 ion size= 500.0 A mole wt.= 384.2768 g 3 species in reaction 1.000 Nd+++ 4.000 HCO3- -4.000 H+ 500.0000 28.3152 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Nd(CO3)4----- => Nd+++ + 4 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+4II Nd(CO3)4----- + 4 H+ => Nd+++ + 4 HCO3- logK = 28.3152 * * Original: * 2 species in reaction * 1.000 Nd+++ 4.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Nd(OH)++ charge= 2 ion size= 500.0 A mole wt.= 161.2473 g 3 species in reaction 1.000 Nd+++ 1.000 H2O -1.000 H+ 500.0000 7.5551 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Nd(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 178.2546 g 3 species in reaction 1.000 Nd+++ 2.000 H2O -2.000 H+ 500.0000 15.6902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Nd(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 195.2619 g 3 species in reaction 1.000 Nd+++ 3.000 H2O -3.000 H+ 500.0000 26.3852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Nd(SO4)+ charge= 1 ion size= 500.0 A mole wt.= 240.3036 g 2 species in reaction 1.000 Nd+++ 1.000 SO4-- 500.0000 -3.2500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) Nd(SO4)2- charge= -1 ion size= 500.0 A mole wt.= 336.3672 g 2 species in reaction 1.000 Nd+++ 2.000 SO4-- 500.0000 -3.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) NdCl++ charge= 2 ion size= 500.0 A mole wt.= 179.6927 g 2 species in reaction 1.000 Nd+++ 1.000 Cl- 500.0000 -.2400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) NdCl2+ charge= 1 ion size= 500.0 A mole wt.= 215.1454 g 2 species in reaction 1.000 Nd+++ 2.000 Cl- 500.0000 .7400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) NH3(aq) charge= 0 ion size= 500.0 A mole wt.= 17.0304 g 2 species in reaction 1.000 NH4+ -1.000 H+ 10.0691 9.2410 8.2847 7.4010 6.5156 5.7992 5.1995 4.6767 * Source: data0.ymp.R2 * (reversed the reaction and data for NH4+ as given in data0.ymp.R2) Ni(OH)+ charge= 1 ion size= 500.0 A mole wt.= 75.7007 g 3 species in reaction 1.000 Ni++ 1.000 H2O -1.000 H+ 500.0000 9.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * Uncertainty stated +/-0.36 Ni(OH)2(aq) charge= 0 ion size= 500.0 A mole wt.= 92.7080 g 3 species in reaction 1.000 Ni++ 2.000 H2O -2.000 H+ 500.0000 18.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * Uncertainty stated +/-1.4 Ni(OH)3- charge= -1 ion size= 500.0 A mole wt.= 109.7153 g 3 species in reaction 1.000 Ni++ 3.000 H2O -3.000 H+ 500.0000 29.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * Uncertainty stated +/-2.0 Ni(OH)4-- charge= -2 ion size= 500.0 A mole wt.= 126.7226 g 3 species in reaction 1.000 Ni++ 4.000 H2O -4.000 H+ 500.0000 44.9600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * Uncertainty stated +/-0.88 NiBr+ charge= 1 ion size= 500.0 A mole wt.= 138.5974 g 2 species in reaction 1.000 Ni++ 1.000 Br- 500.0000 .3700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NiCO3(aq) charge= 0 ion size= 500.0 A mole wt.= 118.7026 g 3 species in reaction 1.000 Ni++ 1.000 HCO3- -1.000 H+ 500.0000 6.3288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 (= 4.0 +/-0.3) * Reaction expressed on HCO3- basis using the log K value of 10.3288 * for the reaction CO3-- + H+ = HCO3-. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] NiCrO4(aq) charge= 0 ion size= 500.0 A mole wt.= 174.6871 g 2 species in reaction 1.000 Ni++ 1.000 CrO4-- 500.0000 -2.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 94Cas/Ola, Table 1; uncertainty 0.04 NiF+ charge= 1 ion size= 500.0 A mole wt.= 77.6918 g 2 species in reaction 1.000 Ni++ 1.000 F- -1.1222 -1.1200 -1.2364 -1.4527 -1.8036 -2.2359 -2.7722 -3.4825 * Source: data0.ymp.R2 * Fairly consistent with NAGRA NTB 02-16 value (25C) = -1.3 NiH2PO4+ charge= 1 ion size= 500.0 A mole wt.= 155.6806 g 3 species in reaction 1.000 Ni++ 1.000 HPO4-- 1.000 H+ 500.0000 -8.7494 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 - log K expressed using H2PO4- in reaction. NiHCO3+ charge= 1 ion size= 500.0 A mole wt.= 119.7105 g 2 species in reaction 1.000 Ni++ 1.000 HCO3- 500.0000 -1.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1, (an approximate value) NiHP2O7- charge= -1 ion size= 500.0 A mole wt.= 233.6447 g 4 species in reaction 1.000 Ni++ 2.000 HPO4-- 1.000 H+ -1.000 H2O 500.0000 -9.2680 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Consistent with NAGRA NTP 02-16 value of -9.258 NiHPO4(aq) charge= 0 ion size= 500.0 A mole wt.= 154.6727 g 2 species in reaction 1.000 Ni++ 1.000 HPO4-- 500.0000 -2.9340 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 NiNO3+ charge= 1 ion size= 500.0 A mole wt.= 120.6983 g 2 species in reaction 1.000 Ni++ 1.000 NO3- 500.0000 -.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 NiP2O7-- charge= -2 ion size= 500.0 A mole wt.= 232.6368 g 3 species in reaction 1.000 Ni++ 2.000 HPO4-- -1.000 H2O 500.0000 -3.0880 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 NiPO4- charge= -1 ion size= 500.0 A mole wt.= 153.6648 g 3 species in reaction 1.000 Ni++ 1.000 HPO4-- -1.000 H+ 500.0000 3.9478 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NiPO4- => Ni++ + PO4--- logK = -8.3740 * II PO4--- + H+ => HPO4-- logK = 12.3218 * I+II NiPO4- + H+ => Ni++ + HPO4-- logK = 3.9478 * * Original: * 2 species in reaction * 1.000 Ni++ 1.000 PO4--- * 500.0000 -8.3740 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 Np(OH)2++ charge= 2 ion size= 500.0 A mole wt.= 271.0146 g 3 species in reaction 1.000 Np++++ 2.000 H2O -2.000 H+ 500.0000 -.3098 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim Np(OH)3+ charge= 1 ion size= 500.0 A mole wt.= 288.0219 g 3 species in reaction 1.000 Np++++ 3.000 H2O -3.000 H+ 500.0000 2.7853 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim; table (11) Np(OH)4(aq) charge= 0 ion size= 500.0 A mole wt.= 305.0292 g 3 species in reaction 1.000 Np++++ 4.000 H2O -4.000 H+ 500.0000 8.2804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim NpO2(CO3)2--- charge= -3 ion size= 500.0 A mole wt.= 389.0172 g 3 species in reaction 1.000 NpO2+ 2.000 HCO3- -2.000 H+ 500.0000 14.1876 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NpO2(CO3)2--- => NpO2+ + 2 CO3-- logK = -6.4700 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II NpO2(CO3)2--- + 2 H+ => NpO2+ + 2 HCO3- logK = 14.1876 * * Original: * 2 species in reaction * 1.000 NpO2+ 2.000 CO3-- * 500.0000 -6.4700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Fel/Rai (Table VI) NpO2(CO3)3----- charge= -5 ion size= 500.0 A mole wt.= 449.0264 g 3 species in reaction 1.000 NpO2+ 3.000 HCO3- -3.000 H+ 500.0000 25.6164 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NpO2(CO3)3----- => NpO2+ + 3 CO3-- logK = -5.3700 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II NpO2(CO3)3----- + 3 H+ => NpO2+ + 3 HCO3- logK = 25.6164 * * Original: * 2 species in reaction * 1.000 NpO2+ 3.000 CO3-- * 500.0000 -5.3700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Fel/Rai (Table VI) NpO2(OH)2- charge= -1 ion size= 500.0 A mole wt.= 303.0134 g 3 species in reaction 1.000 NpO2+ 2.000 H2O -2.000 H+ 500.0000 32.4502 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 95Fan/Nec (Table 5) NpO2CO3- charge= -1 ion size= 500.0 A mole wt.= 329.0080 g 3 species in reaction 1.000 NpO2+ 1.000 HCO3- -1.000 H+ 500.0000 5.2988 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NpO2CO3- => NpO2+ + CO3-- logK = -5.0300 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II NpO2CO3- + H+ => NpO2+ + HCO3- logK = 5.2988 * * Original: * 2 species in reaction * 1.000 NpO2+ 1.000 CO3-- * 500.0000 -5.0300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Fel/Rai (Table VI) NpO2OH(aq) charge= 0 ion size= 500.0 A mole wt.= 286.0061 g 3 species in reaction 1.000 NpO2+ 1.000 H2O -1.000 H+ 500.0000 16.6851 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 95Fan/Nec (Table 5) NpOH+++ charge= 3 ion size= 500.0 A mole wt.= 254.0073 g 3 species in reaction 1.000 Np++++ 1.000 H2O -1.000 H+ 500.0000 -.5049 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim OH- charge= -1 ion size= 500.0 A mole wt.= 17.0073 g 2 species in reaction 1.000 H2O -1.000 H+ 14.9398 13.9951 13.0272 12.2551 11.6308 11.2836 11.1675 11.3002 * Source: data0.ymp.R2 PO4--- charge= -3 ion size= 500.0 A mole wt.= 94.9714 g 2 species in reaction 1.000 HPO4-- -1.000 H+ 12.6143 12.3218 12.1388 12.1176 12.2727 12.5798 13.0291 13.6570 * Source: data0.ymp.R2 * in redox block in data0.ypf.R2 Pu(CO3)+ charge= 1 ion size= 500.0 A mole wt.= 304.0092 g 3 species in reaction 1.000 Pu+++ 1.000 HCO3- -1.000 H+ 500.0000 2.2288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Pu(CO3)+ => Pu+++ + CO3-- logK = -8.1000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II Pu(CO3)+ + H+ => Pu+++ + HCO3- logK = 2.2288 * * Original: * 2 species in reaction * 1.000 Pu+++ 1.000 CO3-- * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Pu(CO3)2- charge= -1 ion size= 500.0 A mole wt.= 364.0184 g 3 species in reaction 1.000 Pu+++ 2.000 HCO3- -2.000 H+ 500.0000 7.6576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Pu(CO3)2- => Pu+++ + 2 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Pu(CO3)2- + 2 H+ => Pu+++ + 2 HCO3- logK = 7.6576 * * Original: * 2 species in reaction * 1.000 Pu+++ 2.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Pu(CO3)3--- charge= -3 ion size= 500.0 A mole wt.= 424.0276 g 3 species in reaction 1.000 Pu+++ 3.000 HCO3- -3.000 H+ 500.0000 15.7864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Pu(CO3)3--- => Pu+++ + 3 CO3-- logK = -15.2000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II Pu(CO3)3--- + 3 H+ => Pu+++ + 3 HCO3- logK = 15.7864 * * Original: * 2 species in reaction * 1.000 Pu+++ 3.000 CO3-- * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Pu(CO3)4----- charge= -5 ion size= 500.0 A mole wt.= 484.0368 g 3 species in reaction 1.000 Pu+++ 4.000 HCO3- -4.000 H+ 500.0000 28.3152 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Pu(CO3)4----- => Pu+++ + 4 CO3-- logK = -13.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+4II Pu(CO3)4----- + 4 H+ => Pu+++ + 4 HCO3- logK = 28.3152 * * Original: * 2 species in reaction * 1.000 Pu+++ 4.000 CO3-- * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (Table 1) Pu(OH)++ charge= 2 ion size= 500.0 A mole wt.= 261.0073 g 3 species in reaction 1.000 Pu+++ 1.000 H2O -1.000 H+ 500.0000 7.5551 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Pu(OH)+++ charge= 3 ion size= 500.0 A mole wt.= 261.0073 g 3 species in reaction 1.000 Pu++++ 1.000 H2O -1.000 H+ 500.0000 -.6049 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) Pu(OH)2+ charge= 1 ion size= 500.0 A mole wt.= 278.0146 g 3 species in reaction 1.000 Pu+++ 2.000 H2O -2.000 H+ 500.0000 15.6902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source = 98Fan/Kim (Table 1) Pu(OH)2++ charge= 2 ion size= 500.0 A mole wt.= 278.0146 g 3 species in reaction 1.000 Pu++++ 2.000 H2O -2.000 H+ 500.0000 -.6098 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) Pu(OH)3(aq) charge= 0 ion size= 500.0 A mole wt.= 295.0219 g 3 species in reaction 1.000 Pu+++ 3.000 H2O -3.000 H+ 500.0000 25.7218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2; same as Am(OH)3(aq) Pu(OH)3+ charge= 1 ion size= 500.0 A mole wt.= 295.0219 g 3 species in reaction 1.000 Pu++++ 3.000 H2O -3.000 H+ 500.0000 2.2853 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) Pu(OH)4(aq) charge= 0 ion size= 500.0 A mole wt.= 312.0292 g 3 species in reaction 1.000 Pu++++ 4.000 H2O -4.000 H+ 500.0000 7.8804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) Pu(SO4)+ charge= 1 ion size= 500.0 A mole wt.= 340.0636 g 2 species in reaction 1.000 Pu+++ 1.000 SO4-- 500.0000 -3.2500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) Pu(SO4)2- charge= -1 ion size= 500.0 A mole wt.= 436.1272 g 2 species in reaction 1.000 Pu+++ 2.000 SO4-- 500.0000 -3.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source = 98Fan/Kim (Table 1) PuCl++ charge= 2 ion size= 500.0 A mole wt.= 279.4527 g 2 species in reaction 1.000 Pu+++ 1.000 Cl- 500.0000 -.2400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) PuCl2+ charge= 1 ion size= 500.0 A mole wt.= 314.9054 g 2 species in reaction 1.000 Pu+++ 2.000 Cl- 500.0000 .7400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (Table 1) PuO2(CO3)2-- charge= -2 ion size= 500.0 A mole wt.= 396.0172 g 3 species in reaction 1.000 PuO2++ 2.000 HCO3- -2.000 H+ 500.0000 5.6576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I PuO2(CO3)2-- => PuO2++ + 2 CO3-- logK = -15.0000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II PuO2(CO3)2-- + 2 H+ => PuO2++ + 2 HCO3- logK = 5.6576 * * Original: * 2 species in reaction * 1.000 PuO2++ 2.000 CO3-- * 500.0000 -15.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.59) PuO2(CO3)3---- charge= -4 ion size= 500.0 A mole wt.= 456.0264 g 3 species in reaction 1.000 PuO2++ 3.000 HCO3- -3.000 H+ 500.0000 13.4564 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I PuO2(CO3)3---- => PuO2++ + 3 CO3-- logK = -17.5300 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II PuO2(CO3)3---- + 3 H+ => PuO2++ + 3 HCO3- logK = 13.4564 * * Original: * 2 species in reaction * 1.000 PuO2++ 3.000 CO3-- * 500.0000 -17.5300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.59) PuO2CO3(aq) charge= 0 ion size= 500.0 A mole wt.= 336.0080 g 3 species in reaction 1.000 PuO2++ 1.000 HCO3- -1.000 H+ 500.0000 .7688 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I PuO2CO3 => PuO2++ + CO3-- logK = -9.5600 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II PuO2CO3 + H+ => PuO2++ + HCO3- logK = 0.7688 * * Original: * 2 species in reaction * 1.000 PuO2++ 1.000 CO3-- * 500.0000 -9.5600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.59) Th(CO3)5------ charge= -6 ion size= 500.0 A mole wt.= 532.0841 g 3 species in reaction 1.000 Th++++ 5.000 HCO3- -5.000 H+ 500.0000 19.3140 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Th(OH)+++ charge= 3 ion size= 500.0 A mole wt.= 249.0454 g 3 species in reaction 1.000 Th++++ 1.000 H2O -1.000 H+ 500.0000 2.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th(OH)2++ charge= 2 ion size= 500.0 A mole wt.= 266.0527 g 3 species in reaction 1.000 Th++++ 2.000 H2O -2.000 H+ 500.0000 6.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th(OH)3+ charge= 1 ion size= 500.0 A mole wt.= 283.0600 g 3 species in reaction 1.000 Th++++ 3.000 H2O -3.000 H+ 500.0000 11.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th(OH)4(aq) charge= 0 ion size= 500.0 A mole wt.= 300.0673 g 3 species in reaction 1.000 Th++++ 4.000 H2O -4.000 H+ 500.0000 17.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th(SO4)2(aq) charge= 0 ion size= 500.0 A mole wt.= 424.1653 g 2 species in reaction 1.000 Th++++ 2.000 SO4-- 500.0000 -11.5900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Fel/Rai (Table IV) Th(SO4)3-- charge= -2 ion size= 500.0 A mole wt.= 520.2289 g 2 species in reaction 1.000 Th++++ 3.000 SO4-- 500.0000 -12.4200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Fel/Rai (Table IV) Th(SO4)4---- charge= -4 ion size= 500.0 A mole wt.= 616.2925 g 2 species in reaction 1.000 Th++++ 4.000 SO4-- 500.0000 -8.4882 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Th2(OH)2++++++ charge= 6 ion size= 500.0 A mole wt.= 498.0908 g 3 species in reaction 2.000 Th++++ 2.000 H2O -2.000 H+ 500.0000 5.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th4(OH)12++++ charge= 4 ion size= 500.0 A mole wt.= 1132.2400 g 3 species in reaction 4.000 Th++++ 12.000 H2O -12.000 H+ 500.0000 26.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th4(OH)8++++++++ charge= 8 ion size= 500.0 A mole wt.= 1064.2108 g 3 species in reaction 4.000 Th++++ 8.000 H2O -8.000 H+ 500.0000 20.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) Th6(OH)15+++++++++ charge= 9 ion size= 500.0 A mole wt.= 1647.3381 g 3 species in reaction 6.000 Th++++ 15.000 H2O -15.000 H+ 500.0000 33.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Nec/Mul (Table 1) U(OH)2++ charge= 2 ion size= 500.0 A mole wt.= 272.0435 g 3 species in reaction 1.000 U++++ 2.000 H2O -2.000 H+ 500.0000 1.0902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) U(OH)3+ charge= 1 ion size= 500.0 A mole wt.= 289.0508 g 3 species in reaction 1.000 U++++ 3.000 H2O -3.000 H+ 500.0000 4.6853 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) U(OH)4(aq) charge= 0 ion size= 500.0 A mole wt.= 306.0581 g 3 species in reaction 1.000 U++++ 4.000 H2O -4.000 H+ 500.0000 9.9804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) UO2(CO3)2-- charge= -2 ion size= 500.0 A mole wt.= 390.0461 g 3 species in reaction 1.000 UO2++ 2.000 HCO3- -2.000 H+ 500.0000 3.7176 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I UO2(CO3)2-- => UO2++ + 2 CO3-- logK = -16.9400 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II UO2(CO3)2-- + 2 H+ => UO2++ + 2 HCO3- logK = 3.7176 * * Original: * 2 species in reaction * 1.000 UO2++ 2.000 CO3-- * 500.0000 -16.9400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.58) UO2(CO3)3---- charge= -4 ion size= 500.0 A mole wt.= 450.0553 g 3 species in reaction 1.000 UO2++ 3.000 HCO3- -3.000 H+ 500.0000 9.6864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I UO2(CO3)3---- => UO2++ + 3 CO3-- logK = -21.3000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II UO2(CO3)3---- + 3 H+ => UO2++ + 3 HCO3- logK = 9.6864 * * Original: * 2 species in reaction * 1.000 UO2++ 3.000 CO3-- * 500.0000 -21.3000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.58) UO2Cl+ charge= 1 ion size= 500.0 A mole wt.= 305.4804 g 2 species in reaction 1.000 UO2++ 1.000 Cl- -.0446 -.1463 -.3285 -.5583 -.8768 -1.2492 -1.7129 -2.3428 * Source: data0.ymp.R2 UO2CO3(aq) charge= 0 ion size= 500.0 A mole wt.= 330.0369 g 3 species in reaction 1.000 UO2++ 1.000 HCO3- -1.000 H+ 500.0000 .6488 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I UO2CO3 => UO2++ + CO3-- logK = -9.6800 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II UO2CO3 + H+ => UO2++ + HCO3- logK = 0.6488 * * Original: * 2 species in reaction * 1.000 UO2++ 1.000 CO3-- * 500.0000 -9.6800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Cze (p.58) UO2OH+ charge= 1 ion size= 500.0 A mole wt.= 287.0350 g 3 species in reaction 1.000 UO2++ 1.000 H2O -1.000 H+ 5.9334 5.2173 4.4467 3.7912 3.1893 2.7386 2.3762 2.0587 * Source: data0.ymp.R2 UO3(aq) charge= 0 ion size= 500.0 A mole wt.= 286.0271 g 3 species in reaction 1.000 UO2++ 1.000 H2O -2.000 H+ 500.0000 12.1500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * * Source 03Gui * * ALTERNATE DATA * * *** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 11.1590 10.3117 9.4020 8.6276 * 7.9106 7.3615 6.9000 6.4644 * * COMMENT: UO3(aq) is the nonconventional equivalent of * UO2(OH)2(aq); the delG0f value adopted for UO3(aq) is * consistent with those given for UO2(OH)2(aq) and H2O by * 92gre/fug and 91joh/nor, respectively. See data0.ymp.R2 * for more information on these sources. * Source: data0.ymp.R2 UO4-- charge= -2 ion size= 500.0 A mole wt.= 302.0265 g 3 species in reaction 1.000 UO2++ 2.000 H2O -4.000 H+ 35.3913 33.0259 30.5152 28.4318 26.6347 25.4776 24.8227 24.6639 * * Source: data0.ymp.R2 * COMMENT: UO4-- is the nonconventional equivalent of * UO2(OH)4--; the delG0f value adopted for UO4-- is * consistent with those given for UO2(OH)4-- and H2O by * 92gre/fug and 91joh/nor, respectively. UOH+++ charge= 3 ion size= 500.0 A mole wt.= 255.0362 g 3 species in reaction 1.000 U++++ 1.000 H2O -1.000 H+ 500.0000 .3951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * Source: 01Nec/Kim (Table 11) -end- 1 free electron e- charge= -1 ion size= 0.0 A mole wt.= 0.0000 g 3 species in reaction .500 H2O -.250 O2(g) -1.000 H+ 22.7612 20.77623 18.51335 16.46603 14.47323 12.9212 11.6814 10.6707 * Required for datasets in oct13 format or later considering redox reactions * Rebalanced from Log K for eh reaction -end- 470 minerals (NH4)2SO4 type= formula= (NH4)2SO4 mole vol.= 0.0000 cc mole wt.= 132.1402 g 2 species in reaction 2.000 NH4+ 1.000 SO4-- .1596 .3081 .3010 .1227 -.2793 -.8600 -1.6532 -2.7831 * Mascagnite * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] Albite type= silicate formula= AlNaO8Si3 mole vol.= 100.2500 cc mole wt.= 262.2230 g 5 species in reaction 1.000 Al+++ 1.000 Na+ 2.000 H2O 3.000 SiO2(aq) -4.000 H+ 3.9014 2.8495 1.4033 .0345 -1.2965 -2.3537 -3.2926 -4.2839 * Source: data0.ymp.R2 Alunite type= sulfate formula= Al3H6KO14S2 mole vol.= 293.6000 cc mole wt.= 414.2138 g 5 species in reaction 3.000 Al+++ 1.000 K+ 6.000 H2O 2.000 SO4-- -6.000 H+ .7320 -2.4018 -6.4727 -10.6430 -15.3731 -19.8693 -24.4474 -29.5161 * Source: data0.ymp.R2 Am(OH)3 type= formula= Am(OH)3 mole vol.= 0.0000 cc mole wt.= 294.0219 g 3 species in reaction 1.000 Am+++ 3.000 H2O -3.000 H+ 500.0000 14.4853 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I Am(OH)3 => Am+++ + 3 OH- logK = -27.5000 * II OH- + H+ = H2O logK = 13.9951 * I+3II Am(OH)3 + 3 H+ => Am+++ + 3 H2O logK = 14.4853 * * Original: * 2 species in reaction * 1.000 Am+++ 3.000 OH- * 500.0000 -27.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 98Fan/Kim (p.737) Am(OH)3(am) type= hydroxide formula= Am(OH)3 mole vol.= 0.0000 cc mole wt.= 294.0219 g 3 species in reaction 1.000 Am+++ 3.000 H2O -3.000 H+ 19.3393 17.0218 14.3626 11.9470 9.5664 7.6523 6.0294 4.5792 * Source: data0.ymp.R2 Am2(CO3)3 type= carbonate formula= Am2(CO3)3 mole vol.= 0.0000 cc mole wt.= 666.0276 g 3 species in reaction 2.000 Am+++ 3.000 HCO3- -3.000 H+ -.8493 -2.3699 -4.4022 -6.5495 -9.0744 -11.5713 -14.2171 -17.2721 * Source: data0.ymp.R2 Am2O3 type= oxide formula= Am2O3 mole vol.= 0.0000 cc mole wt.= 533.9982 g 3 species in reaction 2.000 Am+++ 3.000 H2O -6.000 H+ 56.6597 51.7908 46.1583 40.9880 35.8295 31.6288 28.0295 24.7887 * Source: data0.ymp.R2 AmCl3 type= halide formula= AmCl3 mole vol.= 0.0000 cc mole wt.= 349.3581 g 2 species in reaction 1.000 Am+++ 3.000 Cl- 500.0000 14.3513 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Americium type= native formula= Am mole vol.= 17.7100 cc mole wt.= 243.0000 g 4 species in reaction 1.000 Am+++ 1.500 H2O -3.000 H+ -.750 O2(aq) 184.496025 169.390825 151.969975 136.0049 120.21565 107.66005 97.3675 88.685175 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Amesite-14A type= silicate formula= Al4H8Mg4O18Si2 mole vol.= 205.4000 cc mole wt.= 557.3694 g 5 species in reaction 4.000 Al+++ 4.000 Mg++ 14.000 H2O 2.000 SiO2(aq) -20.000 H+ 83.8687 71.5387 57.1989 44.1066 31.1666 20.6994 11.7058 3.4494 * Source: data0.ymp.R2 Amesite-7A type= silicate formula= Al2H4Mg2O9Si mole vol.= 103.0000 cc mole wt.= 278.6847 g 5 species in reaction 2.000 Al+++ 2.000 Mg++ 7.000 H2O 1.000 SiO2(aq) -10.000 H+ 45.5694 39.1427 31.6777 24.8682 18.1455 12.7178 8.0675 3.8149 * Source: data0.ymp.R2 AmF3 type= formula= AmF3 mole vol.= 0.0000 cc mole wt.= 299.9952 g 2 species in reaction 1.000 Am+++ 3.000 F- 500.0000 -13.1190 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AmF4 type= formula= AmF4 mole vol.= 0.0000 cc mole wt.= 318.9936 g 2 species in reaction 1.000 Am++++ 4.000 F- 500.0000 -25.1354 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 AmO2 type= oxide formula= AmO2 mole vol.= 0.0000 cc mole wt.= 274.9988 g 3 species in reaction 1.000 Am++++ 2.000 H2O -4.000 H+ -8.6735 -9.4204 -10.2313 -10.9260 -11.5914 -12.1512 -12.6959 -13.2889 * Source: data0.ymp.R2 AmOCl type= formula= AmOCl mole vol.= 0.0000 cc mole wt.= 294.4521 g 4 species in reaction 1.000 Am+++ 1.000 H2O 1.000 Cl- -2.000 H+ 13.1941 11.3230 9.0586 6.8791 4.5741 2.5549 .6662 -1.2460 * Source: data0.ymp.R2 AmOHCO3 type= formula= AmOHCO3 mole vol.= 0.0000 cc mole wt.= 320.0165 g 4 species in reaction 1.000 Am+++ 1.000 H2O 1.000 HCO3- -2.000 H+ 4.2073 3.1520 1.8474 .5652 -.8331 -2.1156 -3.3861 -4.7621 * Source: data0.ymp.R2 AmPO4(am) type= formula= AmPO4 mole vol.= 0.0000 cc mole wt.= 337.9714 g 3 species in reaction 1.000 Am+++ 1.000 HPO4-- -1.000 H+ -11.9415 -12.4683 -13.3169 -14.3338 -15.6548 -17.0676 -18.6503 -20.5543 * Source: data0.ymp.R2 Analcime type= silicate formula= Al0.96H2Na0.96O7Si2.04 mole vol.= 0.0000 cc mole wt.= 219.2785 g 5 species in reaction .960 Al+++ .960 Na+ 2.920 H2O 2.040 SiO2(aq) -3.840 H+ 7.3411 6.0057 4.3207 2.7687 1.2666 .0739 -.9734 -2.0317 * Source: data0.ymp.R4 Analcime-dehy type= silicate formula= Al0.96Na0.96O6Si2.04 mole vol.= 89.1000 cc mole wt.= 201.2633 g 5 species in reaction .960 Al+++ .960 Na+ 1.920 H2O 2.040 SiO2(aq) -3.840 H+ 14.3700 12.3685 9.9558 7.7943 5.7799 4.2869 3.1077 2.0570 * Source: data0.ymp.R2 Anhydrite type= sulfate formula= CaSO4 mole vol.= 45.9400 cc mole wt.= 136.1416 g 2 species in reaction 1.000 Ca++ 1.000 SO4-- -4.1258 -4.3193 -4.7307 -5.3507 -6.2957 -7.2880 -8.4114 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Antarcticite type= chloride formula= CaCl2:6H2O mole vol.= 0.0000 cc mole wt.= 219.0746 g 3 species in reaction 1.000 Ca++ 2.000 Cl- 6.000 H2O 3.4916 4.0875 4.1676 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: Calibrated to Pitzer & Shi (1993) solubility data to new * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * [cacl2_hydrates_min_cal_CFJC2.xls] Antigorite(am) type= formula= Mg3Si2O5(OH)4 mole vol.= 0.0000 cc mole wt.= 277.1122 g 4 species in reaction 3.000 Mg++ 2.000 SiO2(aq) 5.000 H2O -6.000 H+ 37.3589 34.5025 31.2224 28.2271 25.2793 22.9545 21.0741 19.5218 * Source: 05gun/arn [Solids_j_Mg_Silicates_CFJC_KBH1.xls] Aragonite type= carbonate formula= CaCO3 mole vol.= 34.1500 cc mole wt.= 100.0872 g 3 species in reaction 1.000 Ca++ 1.000 HCO3- -1.000 H+ 2.3715 1.9931 1.4762 .9179 .2467 -.4315 -1.1673 -2.0495 * Source: data0.ymp.R2, equivalent to Nagra = 1.993 Arcanite type= sulfate formula= K2SO4 mole vol.= 65.5000 cc mole wt.= 174.2602 g 2 species in reaction 2.000 K+ 1.000 SO4-- -2.1629 -1.7916 -1.4973 -1.3970 -1.5208 -1.8398 -2.2979 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Artinite type= carbonate formula= Mg2CO3(OH)2:3H2O mole vol.= 96.9000 cc mole wt.= 196.6794 g 4 species in reaction 2.000 Mg++ 1.000 HCO3- 5.000 H2O -3.000 H+ 21.7371 19.6560 17.2642 15.1018 12.9693 11.2206 9.6546 8.0823 * Source: data0.ymp.R2 Barite type= sulfate formula= BaSO4 mole vol.= 52.1000 cc mole wt.= 233.3906 g 2 species in reaction 1.000 Ba++ 1.000 SO4-- -10.4859 -9.9711 -9.6122 -9.5108 -9.6963 -10.1581 -10.8987 -12.0273 * Source: data0.ymp.R2 Beidellite-Ca type= silicate formula= Al2.33H2Ca0.165O12Si3.67 mole vol.= 129.7660 cc mole wt.= 366.5621 g 5 species in reaction 2.330 Al+++ .165 Ca++ 4.660 H2O 3.670 SiO2(aq) -7.320 H+ 7.6185 4.9352 1.4241 -1.9769 -5.4668 -8.3955 -11.0397 -13.6677 * Source: data0.ymp.R2 Beidellite-H type= silicate formula= Al2.33H2.33O12Si3.67 mole vol.= 128.9130 cc mole wt.= 360.2819 g 4 species in reaction 2.330 Al+++ 4.660 H2O 3.670 SiO2(aq) -6.990 H+ 6.5291 3.9773 .6217 -2.6329 -5.9722 -8.7737 -11.3044 -13.8242 * Source: data0.ymp.R2 Beidellite-K type= silicate formula= Al2.33H2K0.33O12Si3.67 mole vol.= 134.1520 cc mole wt.= 372.8517 g 5 species in reaction 2.330 Al+++ .330 K+ 4.660 H2O 3.670 SiO2(aq) -7.320 H+ 7.1513 4.6522 1.3538 -1.8507 -5.1429 -7.9101 -10.4166 -12.9220 * Source: data0.ymp.R2 Beidellite-Mg type= silicate formula= Al2.33H2Mg0.165O12Si3.67 mole vol.= 128.7250 cc mole wt.= 363.9596 g 5 species in reaction 2.330 Al+++ .165 Mg++ 4.660 H2O 3.670 SiO2(aq) -7.320 H+ 7.6307 4.8971 1.3296 -2.1202 -5.6543 -8.6151 -11.2835 -13.9303 * Source: data0.ymp.R2 Beidellite-Na type= silicate formula= Al2.33H2Na0.33O12Si3.67 mole vol.= 130.7270 cc mole wt.= 367.5359 g 5 species in reaction 2.330 Al+++ .330 Na+ 4.660 H2O 3.670 SiO2(aq) -7.320 H+ 7.5710 4.9911 1.6049 -1.6729 -5.0287 -7.8389 -10.3752 -12.9025 * Source: data0.ymp.R2 Bieberite type= formula= CoSO4:7H2O mole vol.= 144.3000 cc mole wt.= 281.1032 g 3 species in reaction 1.000 Co++ 7.000 H2O 1.000 SO4-- -2.7295 -2.5051 -2.3388 -2.2449 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Bischofite type= chloride formula= MgCl2:6H2O mole vol.= 129.5700 cc mole wt.= 203.3016 g 3 species in reaction 1.000 Mg++ 2.000 Cl- 6.000 H2O 4.5811 4.3570 4.0253 3.6643 3.2042 2.6742 1.9838 .9732 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Bloedite type= sulfate formula= Na2Mg(SO4)2:4H2O mole vol.= 149.9800 cc mole wt.= 334.4726 g 4 species in reaction 2.000 Na+ 1.000 Mg++ 2.000 SO4-- 4.000 H2O 500.0000 -2.3469 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Boehmite type= formula= AlO2H mole vol.= 19.5350 cc mole wt.= 59.9882 g 3 species in reaction 1.000 Al+++ 2.000 H2O -3.000 H+ 10.4913 8.6014 6.4055 4.3826 2.3539 .6866 -.7620 -2.0895 * Source: data0.ymp.R2 Boltwoodite-Na type= formula= NaUO2SiO3OH:1.5H2O mole vol.= 97.0400 cc mole wt.= 413.1313 g 5 species in reaction 1.000 UO2++ -3.000 H+ 3.500 H2O 1.000 Na+ 1.000 SiO2(aq) 6.7139 5.9649 5.0994 4.3697 3.7353 3.2886 2.9273 2.5534 * Source: data0.ymp.R2 Borax type= borate formula= Na2B4O5(OH)4:8H2O mole vol.= 0.0000 cc mole wt.= 381.3714 g 4 species in reaction 4.000 B(OH)3(aq) 2.000 Na+ 5.000 H2O -2.000 H+ 500.0000 12.4640 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] Boric_acid type= formula= B(OH)3 mole vol.= 0.0000 cc mole wt.= 61.8329 g 1 species in reaction 1.000 B(OH)3(aq) 500.0000 -.0304 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] Brucite type= hydroxide formula= Mg(OH)2 mole vol.= 24.6300 cc mole wt.= 58.3196 g 3 species in reaction 1.000 Mg++ 2.000 H2O -2.000 H+ 500.0000 17.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 03Alt/Met, p. 3599 (+/- 0.2) Brushite type= formula= CaH5PO6 mole vol.= 74.6300 cc mole wt.= 172.0877 g 3 species in reaction 1.000 Ca++ 1.000 HPO4-- 2.000 H2O -6.7577 -6.7334 -6.8839 -7.2007 -7.7580 -8.4892 -9.4410 -10.7493 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Burkeite type= formula= Na6CO3(SO4)2 mole vol.= 151.1900 cc mole wt.= 390.0752 g 4 species in reaction 6.000 Na+ 2.000 SO4-- 1.000 HCO3- -1.000 H+ 500.0000 9.5671 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Ca(NO3)2 type= formula= CaN2O6 mole vol.= 0.0000 cc mole wt.= 164.0878 g 2 species in reaction 1.000 Ca++ 2.000 NO3- 5.7482 5.5269 5.0984 4.5333 3.7473 2.8627 1.8277 .5123 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Ca(NO3)2:2H2O type= formula= CaH4N2O8 mole vol.= 0.0000 cc mole wt.= 200.1182 g 3 species in reaction 1.000 Ca++ 2.000 NO3- 2.000 H2O 3.2389 3.4941 3.6502 3.6622 3.4941 3.1414 2.5723 1.6704 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Ca(NO3)2:3H2O type= formula= CaH6N2O9 mole vol.= 0.0000 cc mole wt.= 218.1334 g 3 species in reaction 1.000 Ca++ 2.000 NO3- 3.000 H2O 2.1248 2.5539 2.9315 3.1709 3.2556 3.1282 2.7619 2.0444 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Ca(NO3)2:4H2O type= formula= CaH8N2O10 mole vol.= 0.0000 cc mole wt.= 236.1486 g 3 species in reaction 1.000 Ca++ 2.000 NO3- 4.000 H2O 1.2398 1.7958 2.3419 2.7615 3.0541 3.1180 2.9283 2.3743 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Ca(UO2)6O4(OH)6:8H2O type= formula= Ca(UO2)6O4(OH)6:8H2O mole vol.= 66.0800 cc mole wt.= 1970.4072 g 4 species in reaction 6.000 UO2++ -14.000 H+ 18.000 H2O 1.000 Ca++ 500.0000 41.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Rai/Fel (Table 3): phase also known as becquerelite Ca2Cl2(OH)2:H2O type= formula= Ca2Cl2H4O3 mole vol.= 0.0000 cc mole wt.= 203.0912 g 4 species in reaction 2.000 Ca++ 2.000 Cl- 3.000 H2O -2.000 H+ 500.0000 26.5313 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Ca4Cl2(OH)6:13H2O type= formula= Ca4Cl2H32O19 mole vol.= 0.0000 cc mole wt.= 567.4588 g 4 species in reaction 4.000 Ca++ 2.000 Cl- 19.000 H2O -6.000 H+ 500.0000 68.7343 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] * logk 68.7343 * no analytical function CaBr2 type= formula= CaBr2 mole vol.= 0.0000 cc mole wt.= 199.8860 g 2 species in reaction 1.000 Ca++ 2.000 Br- 18.5084 16.9439 14.9480 12.9261 10.6770 8.6097 6.5864 4.4113 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] CaCl2 type= halide formula= CaCl2 mole vol.= 0.0000 cc mole wt.= 110.9834 g 2 species in reaction 1.000 Ca++ 2.000 Cl- 13.1770 11.9420 10.3250 8.6490 6.7380 4.9350 3.1240 1.1260 * Hydrophilite * reference-state data source: 95Rob/Hem CaCl2:2H2O type= halide formula= CaCl2H4O2 mole vol.= 0.0000 cc mole wt.= 147.0138 g 3 species in reaction 1.000 Ca++ 2.000 Cl- 2.000 H2O 500.0000 8.1163 7.6115 6.4875 4.9255 500.0000 500.0000 500.0000 * Source: Calibrated to Pitzer & Oakes (1994) solubility data to new * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * [cacl2_hydrates_min_cal_CFJC2.xls] CaCl2:4H2O type= halide formula= CaCl2H8O4 mole vol.= 0.0000 cc mole wt.= 183.0442 g 3 species in reaction 1.000 Ca++ 2.000 Cl- 4.000 H2O 500.0000 5.7588 5.9465 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: Calibrated to Pitzer & Shi (1993) solubility data to new * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * [cacl2_hydrates_min_cal_CFJC2.xls] CaI2 type= formula= CaI2 mole vol.= 0.0000 cc mole wt.= 293.8870 g 2 species in reaction 1.000 Ca++ 2.000 I- 23.4814 21.6357 19.3260 17.0182 14.4841 12.1888 9.9799 7.6538 * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] Calcite type= carbonate formula= CaCO3 mole vol.= 36.9340 cc mole wt.= 100.0872 g 3 species in reaction 1.000 Ca++ 1.000 HCO3- -1.000 H+ 2.2257 1.8187 1.3297 .6012 -.1814 -1.1393 -2.1462 -2.8805 * Source: Modified log K from data0.ymp.R4 to better fit * low and high temperature solubility data using 98ste/fel Model 3 for CaCl2. Carnallite type= halide formula= KMgCl3:6H2O mole vol.= 172.5800 cc mole wt.= 277.8526 g 4 species in reaction 1.000 K+ 1.000 Mg++ 3.000 Cl- 6.000 H2O 4.1065 4.2296 4.2157 4.1032 3.8828 3.5632 3.0560 2.1450 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Carobbite type= formula= KF mole vol.= 0.0000 cc mole wt.= 58.0967 g 2 species in reaction 1.000 K+ 1.000 F- 4.6948 4.4286 4.0375 3.6004 3.0661 2.5218 1.9273 1.2057 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] Celadonite type= silicate formula= AlH2KMgO12Si4 mole vol.= 157.1000 cc mole wt.= 396.7354 g 6 species in reaction 1.000 Al+++ 1.000 K+ 1.000 Mg++ 4.000 H2O 4.000 SiO2(aq) -6.000 H+ 9.3867 7.8372 5.7794 3.8829 2.0909 .7097 -.4913 -1.7540 * Source: data0.ymp.R2 Celestite type= sulfate formula= SrSO4 mole vol.= 46.2500 cc mole wt.= 183.6836 g 2 species in reaction 1.000 Sr++ 1.000 SO4-- 500.0000 -6.6320 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 Chabazite type= formula= Al3.8Ca1.5Na0.2H20O34Si8.2K0.6 mole vol.= 499.4000 cc mole wt.= 985.1423 g 7 species in reaction 3.800 Al+++ .600 K+ 1.500 Ca++ 17.600 H2O 8.200 SiO2(aq) .200 Na+ -15.200 H+ 14.9395 10.3714 4.5581 -.7982 -5.9745 -10.0955 -13.7420 -17.4773 * Source: data0.ymp.R4 Chamosite-7A type= formula= Al2Fe2H4O9Si mole vol.= 106.2000 cc mole wt.= 341.7687 g 5 species in reaction 2.000 Al+++ 2.000 Fe++ 7.000 H2O 1.000 SiO2(aq) -10.000 H+ 38.3852 32.6174 25.8845 19.7095 13.5709 8.5699 4.2401 .2323 * Source: data0.ymp.R2 Chloromagnesite type= halide formula= MgCl2 mole vol.= 0.0000 cc mole wt.= 95.2104 g 2 species in reaction 1.000 Mg++ 2.000 Cl- 24.3195 21.8541 18.8350 15.8931 12.7525 9.9893 7.4034 4.7607 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Chromium type= native formula= Cr mole vol.= 7.2310 cc mole wt.= 51.9961 g 4 species in reaction 1.000 Cr+++ 1.500 H2O -3.000 H+ -.750 O2(aq) 111.343025 100.639625 88.247475 76.8431 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Clinoptilolite type= formula= mole vol.= 632.0500 cc mole wt.= 1363.3969 g 12 species in reaction .002 Mn++ .017 Fe+++ .036 Sr++ .062 Ba++ .124 Mg++ .543 K+ .761 Ca++ .954 Na+ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -6.7954 -8.4187 -11.3963 -14.3663 -17.2881 -19.7134 -22.1498 -25.2382 * Source: data0.ymp.R2 Clinoptilolite_Ca type= formula= mole vol.= 632.0500 cc mole wt.= 1344.4178 g 6 species in reaction .017 Fe+++ 1.7335 Ca++ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -3.3234 -5.6428 -9.8999 -14.7214 -20.4488 -26.1649 -32.3164 -39.4939 * Source: data0.ymp.R2 Clinoptilolite_Cs type= formula= mole vol.= 632.0500 cc mole wt.= 1735.7256 g 6 species in reaction .017 Fe+++ 3.467 Cs+ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -12.1520 -11.6912 -12.8071 -14.7666 -17.6478 -21.0608 -25.2702 -30.7396 * Source: data0.ymp.R2 Clinoptilolite_dehy type= formula= mole vol.= 0.0000 cc mole wt.= 1166.6348 g 12 species in reaction .002 Mn++ .017 Fe+++ .036 Sr++ .062 Ba++ .124 Mg++ .543 K+ .761 Ca++ .954 Na+ 3.450 Al+++ 14.533 SiO2(aq) 6.934 H2O -13.868 H+ 32.8947 27.2165 19.4921 12.1056 4.7793 -1.1392 -6.3869 -11.7610 * Source: data0.ymp.R2 Clinoptilolite_K type= formula= mole vol.= 632.0500 cc mole wt.= 1410.4964 g 6 species in reaction .017 Fe+++ 3.467 K+ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -9.5409 -9.5819 -11.2158 -13.6232 -16.9382 -20.6995 -25.2043 -30.9401 * Source: data0.ymp.R2 Clinoptilolite_Na type= formula= mole vol.= 632.0500 cc mole wt.= 1354.6482 g 6 species in reaction .017 Fe+++ 3.467 Na+ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -4.6593 -5.7696 -8.5612 -11.9362 -16.0971 -20.4363 -25.3442 -31.3726 * Source: data0.ymp.R4 Clinoptilolite_NH4 type= formula= mole vol.= 0.0000 cc mole wt.= 1337.4813 g 6 species in reaction .017 Fe+++ 3.467 NH4+ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ 500.0000 -9.0742 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Converted from in terms of NH3(aq) to in terms of NH4+ by * TJW [NH4Zeolite_TJW.xls] Clinoptilolite_Sr type= formula= mole vol.= 632.0500 cc mole wt.= 1426.8318 g 6 species in reaction .017 Fe+++ 1.7335 Sr++ 3.450 Al+++ 14.533 SiO2(aq) 17.856 H2O -13.868 H+ -3.6061 -5.7825 -9.8870 -14.5695 -20.1523 -25.7427 -31.7793 -38.8489 * Source: data0.ymp.R2 Co(OH)2 type= formula= Co(OH)2 mole vol.= 24.7400 cc mole wt.= 92.9478 g 3 species in reaction 1.000 Co++ 2.000 H2O -2.000 H+ 14.5818 13.0671 11.3386 9.7790 8.2566 7.0476 6.0355 5.1363 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) Co2SiO4 type= formula= Co2SiO4 mole vol.= 44.5200 cc mole wt.= 209.9495 g 4 species in reaction 2.000 Co++ 1.000 SiO2(aq) 2.000 H2O -4.000 H+ 500.0000 6.6808 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Co3(PO4)2 type= formula= Co3(PO4)2 mole vol.= 141.7600 cc mole wt.= 366.7424 g 3 species in reaction 3.000 Co++ 2.000 HPO4-- -2.000 H+ 500.0000 -10.0123 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Cobalt type= native formula= Co mole vol.= 6.6700 cc mole wt.= 58.9332 g 4 species in reaction 1.000 Co++ 1.000 H2O -2.000 H+ -.500 O2(aq) 57.92055 52.53075 46.28615 40.5388 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) CoCl2 type= halide formula= CoCl2 mole vol.= 38.6900 cc mole wt.= 129.8386 g 2 species in reaction 1.000 Co++ 2.000 Cl- 9.4861 8.2904 6.7200 5.0870 3.2193 1.4485 -.3404 -2.3262 * Source: data0.ymp.R2 CoCl2:2H2O type= halide formula= CoCl2:2H2O mole vol.= 66.6100 cc mole wt.= 165.8690 g 3 species in reaction 1.000 Co++ 2.000 Cl- 2.000 H2O 500.0000 4.6661 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CoCl2:6H2O type= halide formula= CoCl2:6H2O mole vol.= 123.6600 cc mole wt.= 237.9298 g 3 species in reaction 1.000 Co++ 2.000 Cl- 6.000 H2O 500.0000 2.6033 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CoCr2O4 type= oxide formula= CoCr2O4 mole vol.= 0.0000 cc mole wt.= 226.9230 g 4 species in reaction 2.000 Cr+++ 1.000 Co++ 4.000 H2O -8.000 H+ 19.2812 15.0442 10.1319 5.6202 1.1016 -2.6209 -5.8826 -8.9219 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) CoF2 type= halide formula= CoF2 mole vol.= 21.7300 cc mole wt.= 96.9300 g 2 species in reaction 1.000 Co++ 2.000 F- -.6789 -1.5187 -2.6656 -3.8880 -5.3257 -6.7418 -8.2402 -9.9907 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) CoFe2O4 type= oxide formula= CoFe2O4 mole vol.= 0.0000 cc mole wt.= 234.6248 g 4 species in reaction 2.000 Fe+++ 1.000 Co++ 4.000 H2O -8.000 H+ 13.4446 10.0104 6.0420 2.4107 -1.2228 -4.2310 -6.9018 -9.4475 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) CoHPO4 type= formula= CoHPO4 mole vol.= 0.0000 cc mole wt.= 154.9125 g 2 species in reaction 1.000 Co++ 1.000 HPO4-- 500.0000 -6.7223 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CoO type= oxide formula= CoO mole vol.= 0.0000 cc mole wt.= 74.9326 g 3 species in reaction 1.000 Co++ 1.000 H2O -2.000 H+ 15.2495 13.5557 11.6031 9.8196 8.0552 6.6368 5.4402 4.3753 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) Copper type= native formula= Cu mole vol.= 7.1130 cc mole wt.= 63.5460 g 4 species in reaction 1.000 Cu++ 1.000 H2O -2.000 H+ -.500 O2(aq) 34.92255 31.51175 27.55275 23.9070 20.2784 17.3606 14.9225 12.79425 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) CoSO4:3Co(OH)2 type= formula= CoSO4:3Co(OH)2 mole vol.= 0.0000 cc mole wt.= 433.8402 g 4 species in reaction 4.000 Co++ 6.000 H2O 1.000 SO4-- -6.000 H+ 500.0000 33.2193 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CoSO4:6H2O type= formula= CoSO4:6H2O mole vol.= 130.3000 cc mole wt.= 263.0880 g 3 species in reaction 1.000 Co++ 6.000 H2O 1.000 SO4-- -2.4190 -2.3512 -2.3856 -2.4992 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Cr(OH)3(am) type= hydroxide formula= Cr(OH)3 mole vol.= 0.0000 cc mole wt.= 103.0180 g 3 species in reaction 1.000 Cr+++ 3.000 H2O -3.000 H+ 500.0000 9.3500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor, Table 8. CrCl3:6H2O type= halide formula= CrCl3:6H2O mole vol.= 0.0000 cc mole wt.= 266.4454 g 3 species in reaction 1.000 Cr+++ 3.000 Cl- 6.000 H2O 500.0000 5.9060 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 03Chr, Table 4; converted from ln (13.6) to log10. CrF3 type= formula= CrF3 mole vol.= 28.6800 cc mole wt.= 108.9913 g 2 species in reaction 1.000 Cr+++ 3.000 F- -7.8740 -9.0957 -10.7847 -12.6037 -14.7665 -16.9197 -19.2158 -21.8988 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_3_DS_fix.xls) Cristobalite(alpha) type= oxide formula= SiO2 mole vol.= 25.7400 cc mole wt.= 60.0843 g 1 species in reaction 1.000 SiO2(aq) -3.5423 -3.1922 -2.8670 -2.5887 -2.3064 -2.0706 -1.8770 -1.7420 * Source: data0.ymp.R2 CrO3 type= oxide formula= CrO3 mole vol.= 35.1400 cc mole wt.= 99.9943 g 3 species in reaction 1.000 CrO4-- -1.000 H2O 2.000 H+ -3.2012 -3.2201 -3.4714 -3.9351 -4.6827 -5.5804 -6.6462 -7.9877 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_3_DS_fix.xls) Cronstedtite-7A type= formula= Fe2Fe2SiO5(OH)4 mole vol.= 110.9000 cc mole wt.= 399.4997 g 5 species in reaction 1.000 SiO2(aq) 2.000 Fe++ 2.000 Fe+++ 7.000 H2O -10.000 H+ 21.4814 17.3756 12.5812 8.2074 3.8785 .3407 -2.7751 -5.7609 * Source: data0.ymp.R2 Cryolite type= formula= Na3AlF6 mole vol.= 0.0000 cc mole wt.= 209.9413 g 3 species in reaction 1.000 Al+++ 3.000 Na+ 6.000 F- -33.3544 -32.4002 -31.8118 -31.7411 -32.2984 -33.5077 -35.4754 -38.5707 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] CsClO4 type= formula= CsClO4 mole vol.= 0.0000 cc mole wt.= 232.3557 g 2 species in reaction 1.000 ClO4- 1.000 Cs+ 500.0000 -2.4060 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 97Kon/Nec (p.571) CsTcO4 type= formula= CsTcO4 mole vol.= 0.0000 cc mole wt.= 295.9030 g 2 species in reaction 1.000 TcO4- 1.000 Cs+ 500.0000 -3.6070 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 97Kon/Nec (Table V) Cu3(PO4)2 type= formula= Cu3(PO4)2 mole vol.= 84.5170 cc mole wt.= 380.5808 g 3 species in reaction 3.000 Cu++ 2.000 HPO4-- -2.000 H+ 500.0000 -12.2247 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CuCl2:2H2O type= halide formula= CuCl2:2H2O mole vol.= 0.0000 cc mole wt.= 170.4818 g 3 species in reaction 1.000 Cu++ 2.000 Cl- 2.000 H2O 500.0000 1.9413 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 94Chr, Table 5. ln (4.47) converted to log10. CuCr2O4 type= formula= CuCr2O4 mole vol.= 42.7400 cc mole wt.= 231.5358 g 4 species in reaction 2.000 Cr+++ 1.000 Cu++ 4.000 H2O -8.000 H+ 500.0000 20.1400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 CuSO4.K2SO4:6H2O type= formula= CuSO4.K2SO4:6H2O mole vol.= 0.0000 cc mole wt.= 441.9610 g 4 species in reaction 1.000 Cu++ 2.000 SO4-- 2.000 K+ 6.000 H2O 500.0000 -5.7590 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Chr, Table 3. ln (-13.26) converted to log10. CuSO4.Na2SO4:2H2O type= formula= CuSO4.Na2SO4:2H2O mole vol.= 0.0000 cc mole wt.= 337.6832 g 4 species in reaction 1.000 Cu++ 2.000 SO4-- 2.000 Na+ 2.000 H2O 500.0000 -3.9170 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 00Chr, Table 3. ln (-9.020) converted to log10. CuSO4:5H2O type= formula= CuSO4:5H2O mole vol.= 0.0000 cc mole wt.= 249.6856 g 3 species in reaction 1.000 Cu++ 1.000 SO4-- 5.000 H2O 500.0000 -2.6460 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 93Bae/Rea, Table VI, set 11. Daphnite-14A type= formula= mole vol.= 213.4200 cc mole wt.= 713.5069 g 5 species in reaction 5.000 Fe++ 2.000 Al+++ 3.000 SiO2(aq) 12.000 H2O -16.000 H+ 60.0171 51.6383 41.7694 32.7295 23.8005 16.5785 10.3389 4.4998 * Source: data0.ymp.R2 Daphnite-7A type= formula= mole vol.= 221.2000 cc mole wt.= 713.5069 g 5 species in reaction 5.000 Fe++ 2.000 Al+++ 3.000 SiO2(aq) 12.000 H2O -16.000 H+ 63.6316 55.0117 44.8770 35.6047 26.4563 19.0674 12.6966 6.7515 * Source: data0.ymp.R2 Dawsonite type= formula= NaAlCO3(OH)2 mole vol.= 0.0000 cc mole wt.= 143.9951 g 5 species in reaction 1.000 Na+ 1.000 Al+++ 1.000 HCO3- 2.000 H2O -3.000 H+ 500.0000 3.6618 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Dolomite type= carbonate formula= CaMg(CO3)2 mole vol.= 64.3650 cc mole wt.= 184.4014 g 4 species in reaction 1.000 Ca++ 1.000 Mg++ 2.000 HCO3- -2.000 H+ 3.4063 2.5135 1.3314 .0944 -1.3493 -2.7744 -4.2968 -6.1006 * Source: data0.ymp.R2 Epsomite type= sulfate formula= MgSO4:7H2O mole vol.= 146.8000 cc mole wt.= 246.4750 g 3 species in reaction 1.000 Mg++ 1.000 SO4-- 7.000 H2O -2.1850 -1.9715 -1.8139 -1.7404 -1.8025 -2.0663 -2.6012 -3.5518 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Erionite type= formula= K1.5Na0.9Ca0.9Al4.2Si13.8O36:13.0H2O mole vol.= 672.0000 cc mole wt.= 1426.4867 g 7 species in reaction 1.500 K+ 4.200 Al+++ .900 Ca++ 13.800 SiO2(aq) 21.400 H2O .900 Na+ -16.800 H+ -2.4264 -4.8296 -8.5254 -11.9726 -15.1353 -17.5303 -19.7298 -22.3994 * Source: data0.ymp.R4 Eskolaite type= oxide formula= Cr2O3 mole vol.= 29.0900 cc mole wt.= 151.9904 g 3 species in reaction 2.000 Cr+++ 3.000 H2O -6.000 H+ 500.0000 8.5200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor, Table 8 Fe(OH)2 type= hydroxide formula= Fe(OH)2 mole vol.= 26.4300 cc mole wt.= 89.8616 g 3 species in reaction 1.000 Fe++ 2.000 H2O -2.000 H+ 15.3477 13.8214 12.0849 10.5217 8.9974 7.7876 6.7751 5.8759 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) Fe(OH)3 type= hydroxide formula= Fe(OH)3 mole vol.= 34.3600 cc mole wt.= 106.8689 g 3 species in reaction 1.000 Fe+++ 3.000 H2O -3.000 H+ 500.0000 4.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Liu/Mil (Table 3) Fe2(MoO4)3 type= formula= Fe2(MoO4)3 mole vol.= 131.8500 cc mole wt.= 591.5068 g 2 species in reaction 2.000 Fe+++ 3.000 MoO4-- 500.0000 -38.5200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Fe2(SO4)3 type= formula= Fe2(SO4)3 mole vol.= 130.7700 cc mole wt.= 399.8848 g 2 species in reaction 2.000 Fe+++ 3.000 SO4-- 4.5147 .8936 -3.9957 -9.1664 -15.1498 -20.8688 -26.6630 -33.0596 * Source: data0.ymp.R2 FeF2 type= formula= FeF2 mole vol.= 22.9400 cc mole wt.= 93.8438 g 2 species in reaction 1.000 Fe++ 2.000 F- -.5943 -1.4320 -2.5761 -3.7949 -5.2267 -6.6351 -8.1241 -9.8639 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) FeF3 type= formula= FeF3 mole vol.= 32.0600 cc mole wt.= 112.8422 g 2 species in reaction 1.000 Fe+++ 3.000 F- -19.1368 -19.2386 -19.6397 -20.2803 -21.2782 -22.5050 -24.0432 -26.0946 * Source: data0.ymp.R22 FeO type= oxide formula= FeO mole vol.= 12.0000 cc mole wt.= 71.8464 g 3 species in reaction 1.000 Fe++ 1.000 H2O -2.000 H+ 15.2277 13.5318 11.5797 9.7986 8.0389 6.6262 5.4368 4.3806 * Source: data0.ymp.R2 Ferrite-Ca type= formula= CaFe2O4 mole vol.= 44.9800 cc mole wt.= 215.7696 g 4 species in reaction 2.000 Fe+++ 1.000 Ca++ 4.000 H2O -8.000 H+ 25.8315 21.5945 16.7047 12.2304 7.7701 4.1185 .9419 -2.0036 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) Ferrite-Cu type= formula= CuFe2O4 mole vol.= 44.5300 cc mole wt.= 239.2376 g 4 species in reaction 2.000 Fe+++ 1.000 Cu++ 4.000 H2O -8.000 H+ 12.8745 9.5266 5.6722 2.1613 -1.3333 -4.2134 -6.7633 -9.1921 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_9_DS_fix.xls) Ferrite-Dicalcium type= formula= Ca2Fe2O5 mole vol.= 67.1800 cc mole wt.= 271.8470 g 4 species in reaction 2.000 Fe+++ 2.000 Ca++ 5.000 H2O -10.000 H+ 64.4136 56.8114 48.0584 40.0564 32.1116 25.6815 20.2076 15.2897 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) Ferrite-Mg type= formula= MgFe2O4 mole vol.= 44.5700 cc mole wt.= 199.9966 g 4 species in reaction 2.000 Fe+++ 1.000 Mg++ 4.000 H2O -8.000 H+ 25.4526 20.9808 15.8346 11.1482 6.5052 2.7292 -.5359 -3.5453 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) Ferrite-Ni type= formula= NiFe2O4 mole vol.= 0.0000 cc mole wt.= 234.3850 g 4 species in reaction 2.000 Fe+++ 1.000 Ni++ 4.000 H2O -8.000 H+ 13.2008 9.7959 5.8487 2.2265 -1.4072 -4.4224 -7.1037 -9.6613 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) Ferrite-Zn type= formula= ZnFe2O4 mole vol.= 45.2300 cc mole wt.= 241.0816 g 4 species in reaction 2.000 Fe+++ 1.000 Zn++ 4.000 H2O -8.000 H+ 15.3546 11.7342 7.5582 3.7491 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Ferroaluminoceladonite type= formula= KFeAlSi4O10(OH)2 mole vol.= 153.6780 cc mole wt.= 428.2774 g 6 species in reaction 1.000 K+ 1.000 Al+++ 1.000 Fe++ 4.000 SiO2(aq) 4.000 H2O -6.000 H+ 5.6657 4.5745 2.9253 1.2797 -.3933 -1.7825 -3.0649 -4.4541 * Source: data0.ymp.R2 Ferroceladonite type= formula= KFeFeSi4O10(OH)2 mole vol.= 156.7200 cc mole wt.= 457.1429 g 6 species in reaction 1.000 K+ 1.000 Fe+++ 1.000 Fe++ 4.000 SiO2(aq) 4.000 H2O -6.000 H+ -2.7737 -3.0464 -3.7219 -4.4443 -5.1715 -5.7824 -6.4098 -7.2406 * Source: data0.ymp.R2 FeSO4 type= sulfate formula= FeSO4 mole vol.= 41.5800 cc mole wt.= 151.9106 g 2 species in reaction 1.000 Fe++ 1.000 SO4-- 3.0160 1.9396 .4818 -1.0620 -2.8537 -4.5771 -6.3409 -8.3212 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) Fluorapatite type= formula= Ca5(PO4)3F mole vol.= 160.0000 cc mole wt.= 504.3026 g 4 species in reaction 5.000 Ca++ 3.000 HPO4-- 1.000 F- -3.000 H+ -23.8548 -24.9940 -27.0651 -29.7302 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Fluorite type= formula= CaF2 mole vol.= 24.5420 cc mole wt.= 78.0748 g 2 species in reaction 1.000 Ca++ 2.000 F- -10.3098 -10.0371 -9.9067 -9.9670 -10.2653 -10.7841 -11.5550 -12.7028 * Source: data0.ymp.R2 Gadolinium type= native formula= Gd mole vol.= 19.8900 cc mole wt.= 157.2500 g 4 species in reaction 1.000 Gd+++ 1.500 H2O -3.000 H+ -.750 O2(aq) 500.0000 180.773725 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Gaylussite type= carbonate formula= CaNa2(CO3)2:5H2O mole vol.= 148.1500 cc mole wt.= 296.1520 g 5 species in reaction 1.000 Ca++ 5.000 H2O 2.000 Na+ 2.000 HCO3- -2.000 H+ 500.0000 11.2576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Gd(OH)3 type= formula= Gd(OH)3 mole vol.= 0.0000 cc mole wt.= 208.2719 g 3 species in reaction 1.000 Gd+++ 3.000 H2O -3.000 H+ 500.0000 15.5852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Gd(OH)3(am) type= formula= Gd(OH)3 mole vol.= 0.0000 cc mole wt.= 208.2719 g 3 species in reaction 1.000 Gd+++ 3.000 H2O -3.000 H+ 500.0000 17.9852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Gd2(CO3)3 type= carbonate formula= Gd2(CO3)3 mole vol.= 0.0000 cc mole wt.= 494.5276 g 3 species in reaction 2.000 Gd+++ 3.000 HCO3- -3.000 H+ 500.0000 -3.7136 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Gd2O3 type= oxide formula= Gd2O3 mole vol.= 0.0000 cc mole wt.= 362.4982 g 3 species in reaction 2.000 Gd+++ 3.000 H2O -6.000 H+ 500.0000 53.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 GdF3:0.5H2O type= formula= GdF3:0.5H2O mole vol.= 0.0000 cc mole wt.= 223.2528 g 3 species in reaction 1.000 Gd+++ 3.000 F- .500 H2O 500.0000 -16.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 GdPO4:10H2O type= formula= GdPO4:10H2O mole vol.= 0.0000 cc mole wt.= 432.3734 g 4 species in reaction 1.000 Gd+++ 1.000 HPO4-- 10.000 H2O -1.000 H+ 500.0000 -11.9782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Gibbsite type= formula= Al(OH)3 mole vol.= 31.9560 cc mole wt.= 78.0034 g 3 species in reaction 1.000 Al+++ 3.000 H2O -3.000 H+ 500.0000 7.7560 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 Glaserite type= formula= NaK3(SO4)2 mole vol.= 246.2300 cc mole wt.= 332.4119 g 3 species in reaction 2.000 SO4-- 3.000 K+ 1.000 Na+ 500.0000 -3.8027 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Glauberite type= sulfate formula= Na2Ca(SO4)2 mole vol.= 101.1200 cc mole wt.= 278.1848 g 3 species in reaction 2.000 SO4-- 2.000 Na+ 1.000 Ca++ -4.7768 -5.1827 -5.7677 -6.5632 -7.8550 -9.8619 -12.7194 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Goethite type= formula= FeOOH mole vol.= 20.8200 cc mole wt.= 88.8537 g 3 species in reaction 1.000 Fe+++ 2.000 H2O -3.000 H+ 1.5251 .5347 -.6066 -1.6494 -2.7014 -3.5942 -4.4184 -5.2402 * Source: data0.ymp.R2 Greenalite type= formula= Fe3Si2O5(OH)4 mole vol.= 115.0000 cc mole wt.= 371.7382 g 4 species in reaction 3.000 Fe++ 2.000 SiO2(aq) 5.000 H2O -6.000 H+ 26.0534 23.1624 19.7179 16.5850 13.5453 11.1388 9.0868 7.1439 * Source: data0.ymp.R2 Gypsum type= sulfate formula= CaSO4:2H2O mole vol.= 74.6900 cc mole wt.= 172.1720 g 3 species in reaction 1.000 Ca++ 1.000 SO4-- 2.000 H2O -4.5436 -4.5199 -4.6536 -4.9448 -5.3130 -5.4993 -5.3650 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Halite type= halide formula= NaCl mole vol.= 27.0150 cc mole wt.= 58.4425 g 2 species in reaction 1.000 Na+ 1.000 Cl- 1.5012 1.5857 1.6084 1.5690 1.4423 1.2137 .8264 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Hausmannite type= oxide formula= Mn3O4 mole vol.= 0.0000 cc mole wt.= 228.8116 g 4 species in reaction 1.000 Mn++ 2.000 Mn+++ 4.000 H2O -8.000 H+ 15.4472 11.6746 7.3001 3.2862 -.7313 -4.0455 -6.9624 -9.7021 * Source: data0.ymp.R2 Hematite type= formula= Fe2O3 mole vol.= 30.2740 cc mole wt.= 159.6922 g 3 species in reaction 2.000 Fe+++ 3.000 H2O -6.000 H+ 2.1715 .1086 -2.2815 -4.4731 -6.6792 -8.5315 -10.2124 -11.8565 * Source: data0.ymp.R2 Hemihydrate type= sulfate formula= CaSO4:0.5H2O mole vol.= 0.0000 cc mole wt.= 145.1492 g 3 species in reaction 1.000 Ca++ 1.000 SO4-- .500 H2O -3.4301 -3.7773 -4.2698 -4.9372 -5.8587 -6.7479 -7.6614 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Heulandite type= formula= Fe3Si2O5(OH)4 mole vol.= 0.0000 cc mole wt.= 708.1312 g 9 species in reaction .065 Ba++ .132 K+ .175 Sr++ .383 Na+ .585 Ca++ 2.165 Al+++ 6.835 SiO2(aq) 10.330 H2O -8.660 H+ 5.7184 3.6220 .6905 -2.0963 -4.8363 -7.0706 -9.1445 -11.4378 * Source: data0.ymp.R2 Hexahydrite type= sulfate formula= MgSO4:6H2O mole vol.= 132.5800 cc mole wt.= 228.4598 g 3 species in reaction 1.000 Mg++ 1.000 SO4-- 6.000 H2O -1.6462 -1.6712 -1.8055 -2.0168 -2.3767 -2.8875 -3.6286 -4.7521 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Huntite type= carbonate formula= CaMg3(CO3)4 mole vol.= 122.9000 cc mole wt.= 353.0298 g 4 species in reaction 3.000 Mg++ 1.000 Ca++ 4.000 HCO3- -4.000 H+ 12.9081 10.3010 7.0008 3.6895 2e-4 -3.4647 -6.9953 -10.9953 * Source: data0.ymp.R2 Hydromagnesite type= formula= Mg5(CO3)4(OH)2:4H2O mole vol.= 208.0000 cc mole wt.= 467.6372 g 4 species in reaction 5.000 Mg++ 6.000 H2O 4.000 HCO3- -6.000 H+ 35.5731 30.8539 25.2242 19.9126 14.3962 9.5952 5.0396 .2069 * Source: data0.ymp.R2 Hydroxylapatite type= formula= Ca5HO13P3 mole vol.= 163.0000 cc mole wt.= 502.3115 g 4 species in reaction 5.000 Ca++ 3.000 HPO4-- 1.000 H2O -4.000 H+ -.2733 -3.0746 -6.9553 -11.1770 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Hydrozincite type= formula= Zn5(CO3)2(OH)6 mole vol.= 0.0000 cc mole wt.= 549.0122 g 4 species in reaction 5.000 Zn++ 2.000 HCO3- 6.000 H2O -8.000 H+ 500.0000 30.3076 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Illite type= formula= K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 mole vol.= 139.3460 cc mole wt.= 383.9005 g 6 species in reaction .250 Mg++ .600 K+ 2.300 Al+++ 3.500 SiO2(aq) 5.000 H2O -8.000 H+ 11.1913 8.3706 4.7199 1.2042 -2.3885 -5.3930 -8.0973 -10.7757 * Source: data0.ymp.R2 Iron type= native formula= Fe mole vol.= 7.0920 cc mole wt.= 55.8470 g 4 species in reaction 1.000 Fe++ 1.000 H2O -2.000 H+ -.500 O2(aq) 64.97025 59.03275 52.15895 45.8368 39.5573 34.5338 30.3802 26.82515 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_9_DS_fix.xls) * Rebalanced to be in terms of O2(aq) instead of O2(g) Jarosite type= formula= KFe3(SO4)2(OH)6 mole vol.= 156.7500 cc mole wt.= 500.8103 g 5 species in reaction 2.000 SO4-- 1.000 K+ 3.000 Fe+++ 6.000 H2O -6.000 H+ 500.0000 -9.3706 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Jarosite-Na type= formula= NaFe3(SO4)2(OH)6 mole vol.= 168.4200 cc mole wt.= 484.7018 g 5 species in reaction 2.000 SO4-- 1.000 Na+ 3.000 Fe+++ 6.000 H2O -6.000 H+ 500.0000 -5.4482 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 K-Feldspar type= formula= KAlSi3O8 mole vol.= 108.8700 cc mole wt.= 278.3315 g 5 species in reaction 1.000 K+ 1.000 Al+++ 3.000 SiO2(aq) 2.000 H2O -4.000 H+ .4117 -.1903 -1.1255 -2.0445 -2.9603 -3.7177 -4.4359 -5.2567 * Source: data0.ymp.R2 K2B4O7:4H2O type= borate formula= K2B4O7:4H2O mole vol.= 0.0000 cc mole wt.= 305.4972 g 4 species in reaction 4.000 B(OH)3(aq) 2.000 K+ -1.000 H2O -2.000 H+ 500.0000 13.9063 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 30C. K2CO3 type= carbonate formula= K2CO3 mole vol.= 80.8800 cc mole wt.= 138.2058 g 3 species in reaction 2.000 K+ 1.000 HCO3- -1.000 H+ 15.9754 15.3005 14.4517 13.6060 12.6772 11.8278 10.9900 10.0667 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K2CO3:1.5H2O type= carbonate formula= K2CO3:1.5H2O mole vol.= 0.0000 cc mole wt.= 165.2286 g 4 species in reaction 2.000 K+ 1.000 HCO3- 1.500 H2O -1.000 H+ 500.0000 13.3720 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 K2HPO4 type= formula= K2HPO4 mole vol.= 0.0000 cc mole wt.= 174.1759 g 2 species in reaction 2.000 K+ 1.000 HPO4-- 3.3133 3.0685 2.5835 1.9386 1.0417 .0399 -1.1181 -2.5689 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K2O type= oxide formula= K2O mole vol.= 0.0000 cc mole wt.= 94.1960 g 3 species in reaction 2.000 K+ 1.000 H2O -2.000 H+ 90.8494 83.9772 76.0947 68.9151 61.8692 56.3234 51.8348 48.1070 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K2Si4O9 type= formula= K2Si4O9 mole vol.= 0.0000 cc mole wt.= 334.5332 g 4 species in reaction 2.000 K+ 1.000 H2O 4.000 SiO2(aq) -2.000 H+ 14.7406 14.5138 13.9301 13.3185 12.7462 12.3381 11.9945 11.5627 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K3AlCl6 type= formula= K3AlCl6 mole vol.= 0.0000 cc mole wt.= 356.9926 g 3 species in reaction 3.000 K+ 1.000 Al+++ 6.000 Cl- 34.5222 31.6052 27.6525 23.4370 18.4990 13.7142 8.7875 3.2221 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K3AlF6 type= formula= K3AlF6 mole vol.= 0.0000 cc mole wt.= 258.2668 g 3 species in reaction 3.000 K+ 1.000 Al+++ 6.000 F- -25.5229 -24.8505 -24.6381 -24.9796 -26.0252 -27.6893 -30.0741 -33.5435 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K3H(SO4)2 type= formula= K3H(SO4)2 mole vol.= 0.0000 cc mole wt.= 310.4300 g 3 species in reaction 3.000 K+ 2.000 SO4-- 1.000 H+ 500.0000 -3.5425 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] K3NpO2(CO3)2 type= formula= K3NpO2(CO3)2 mole vol.= 0.0000 cc mole wt.= 506.3121 g 4 species in reaction 1.000 NpO2+ 2.000 HCO3- 3.000 K+ -2.000 H+ 500.0000 4.7576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I K3NpO2(CO3)2 => 3 K+ + NpO2+ + 2 CO3-- logK = -15.9000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II K3NpO2(CO3)2 + 2 H+ => 3 K+ + NpO2+ + 2 HCO3- logK = 4.7576 * * Original: * 3 species in reaction * 1.000 NpO2+ 2.000 CO3-- 3.000 K+ * 500.0000 -15.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Mah/Nov (Table 4) K3PO4 type= formula= K3PO4 mole vol.= 0.0000 cc mole wt.= 212.2663 g 3 species in reaction 3.000 K+ 1.000 HPO4-- -1.000 H+ 14.4681 13.5920 12.3738 11.0575 9.5009 7.9790 6.3959 4.5815 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] K8H4(CO3)6:3H2O type= carbonate formula= K8H4(CO3)6:3H2O mole vol.= 0.0000 cc mole wt.= 730.9188 g 4 species in reaction 8.000 K+ 6.000 HCO3- 3.000 H2O -2.000 H+ 500.0000 27.6874 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Kainite type= sulfate formula= KMgClSO4:3H2O mole vol.= 115.3000 cc mole wt.= 248.9652 g 5 species in reaction 1.000 K+ 1.000 Mg++ 1.000 Cl- 1.000 SO4-- 3.000 H2O 500.0000 -.1926 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] KAl(SO4)2 type= sulfate formula= KAl(SO4)2 mole vol.= 0.0000 cc mole wt.= 258.2070 g 3 species in reaction 1.000 K+ 1.000 Al+++ 2.000 SO4-- 4.6073 2.6929 .0249 -2.8654 -6.2930 -9.6536 -13.1447 -17.0973 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KAl(SO4)2:12H2O type= sulfate formula= KAl(SO4)2:12H2O mole vol.= 0.0000 cc mole wt.= 474.3894 g 4 species in reaction 1.000 K+ 1.000 Al+++ 2.000 SO4-- 12.000 H2O -7.4823 -6.9137 -6.4929 -6.3701 -6.7333 -7.7110 -9.4137 -12.0982 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KAl(SO4)2:3H2O type= sulfate formula= KAl(SO4)2:3H2O mole vol.= 0.0000 cc mole wt.= 312.2526 g 4 species in reaction 1.000 K+ 1.000 Al+++ 2.000 SO4-- 3.000 H2O -.3136 -1.3959 -3.0511 -4.9506 -7.3269 -9.7903 -12.5013 -15.7659 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KAlCl4 type= formula= KAlCl4 mole vol.= 0.0000 cc mole wt.= 207.8906 g 3 species in reaction 1.000 K+ 1.000 Al+++ 4.000 Cl- 38.3867 34.4833 29.5755 24.6624 19.2624 14.3665 9.6565 4.7242 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] Kalicinite type= carbonate formula= KHCO3 mole vol.= 46.1400 cc mole wt.= 100.1154 g 2 species in reaction 1.000 K+ 1.000 HCO3- 500.0000 .2814 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Kaolinite type= formula= Al2Si2O5(OH)4 mole vol.= 99.5200 cc mole wt.= 258.1602 g 4 species in reaction 2.000 Al+++ 5.000 H2O 2.000 SiO2(aq) -6.000 H+ 8.3594 5.9539 3.0170 .2885 -2.4351 -4.6801 -6.6856 -8.6532 * Source: data0.ymp.R2 KB5O8:4H2O type= borate formula= KB5O8:4H2O mole vol.= 0.0000 cc mole wt.= 293.2093 g 4 species in reaction 5.000 B(OH)3(aq) 1.000 K+ -3.000 H2O -1.000 H+ 500.0000 4.6715 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 30C. KBr type= formula= KBr mole vol.= 0.0000 cc mole wt.= 119.0023 g 2 species in reaction 1.000 K+ 1.000 Br- .7037 1.0666 1.3888 1.5926 1.6788 1.6195 1.4186 1.0275 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KClO4 type= formula= KClO4 mole vol.= 0.0000 cc mole wt.= 138.5486 g 2 species in reaction 1.000 K+ 1.000 ClO4- -2.4359 -1.6258 -.7668 -.0514 .5597 .9338 1.1045 1.0509 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KFe3(CrO4)2(OH)6 type= formula= KFe3(CrO4)2(OH)6 mole vol.= 0.0000 cc mole wt.= 540.6705 g 5 species in reaction 3.000 Fe+++ 2.000 CrO4-- 1.000 K+ 6.000 H2O -6.000 H+ 500.0000 -18.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Bal/Nor, Table 8. KH2PO4 type= formula= KH2PO4 mole vol.= 0.0000 cc mole wt.= 136.0855 g 3 species in reaction 1.000 K+ 1.000 HPO4-- 1.000 H+ -8.1968 -7.7296 -7.3877 -7.2706 -7.4081 -7.7993 -8.4480 -9.4559 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KI type= formula= KI mole vol.= 0.0000 cc mole wt.= 166.0028 g 2 species in reaction 1.000 K+ 1.000 I- 1.6508 1.9904 2.2907 2.4753 2.5413 2.4648 2.2499 1.8484 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] Kieserite type= sulfate formula= MgSO4:H2O mole vol.= 56.6000 cc mole wt.= 138.3838 g 3 species in reaction 1.000 Mg++ 1.000 SO4-- 1.000 H2O .7200 -.0239 -1.0716 -2.2058 -3.5575 -4.9071 -6.3552 -8.0716 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] KMgCl3:2H2O type= halide formula= KMgCl3:2H2O mole vol.= 0.0000 cc mole wt.= 205.7918 g 4 species in reaction 1.000 K+ 1.000 Mg++ 3.000 Cl- 2.000 H2O 500.0000 13.9755 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 [82Wag/Eva] KNaCO3:6H2O type= carbonate formula= KNaCO3:6H2O mole vol.= 0.0000 cc mole wt.= 230.1885 g 5 species in reaction 1.000 K+ 1.000 Na+ 1.000 HCO3- 6.000 H2O -1.000 H+ 500.0000 10.2233 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] KNpO2CO3 type= formula= KNpO2CO3 mole vol.= 0.0000 cc mole wt.= 368.1063 g 4 species in reaction 1.000 NpO2+ 1.000 HCO3- 1.000 K+ -1.000 H+ 500.0000 -3.2712 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I KNpO2CO3 => K+ + NpO2+ + CO3-- logK = -13.6000 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II KNpO2CO3 + H+ => K+ + NpO2+ + HCO3- logK = -3.2712 * * Original: * 3 species in reaction * 1.000 NpO2+ 1.000 CO3-- 1.000 K+ * 500.0000 -13.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Mah/Nov (Table 4) Kogarkoite type= formula= Na3SO4F mole vol.= 0.0000 cc mole wt.= 184.0314 g 3 species in reaction 3.000 Na+ 1.000 F- 1.000 SO4-- -2.2018 -2.0247 -2.0694 -2.3260 -2.8603 -3.6269 -4.6979 -6.2783 * Source: 01fel/mac, 94fel/rus, and 99gur/gor * [Solids_j_Kogarkoite_TJW.xls] KOH type= formula= KOH mole vol.= 0.0000 cc mole wt.= 56.1056 g 3 species in reaction 1.000 K+ 1.000 H2O -1.000 H+ 26.4841 24.6647 22.5853 20.7013 18.8618 17.4194 16.2516 15.2751 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] KTcO4 type= formula= KTcO4 mole vol.= 0.0000 cc mole wt.= 202.0959 g 2 species in reaction 1.000 TcO4- 1.000 K+ 500.0000 -2.2390 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Nec/Kon(1) (p.114) Labile_Salt type= sulfate formula= Na2Ca5(SO4)6:3H2O mole vol.= 0.0000 cc mole wt.= 876.7968 g 4 species in reaction 2.000 Na+ 5.000 Ca++ 6.000 SO4-- 3.000 H2O 18.2726 8.4195 6.7359 7.3639 22.1880 62.5432 135.5774 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Lansfordite type= carbonate formula= MgCO3:5H2O mole vol.= 100.8000 cc mole wt.= 174.3902 g 4 species in reaction 1.000 Mg++ 1.000 HCO3- 5.000 H2O -1.000 H+ 500.0000 4.8409 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Laumontite type= formula= K0.2Na0.2Ca1.8Al4Si8.0O24:8.0H2O mole vol.= 406.4000 cc mole wt.= 945.2752 g 7 species in reaction 1.800 Ca++ 4.000 Al+++ .200 K+ 8.000 SiO2(aq) 16.000 H2O .200 Na+ -16.000 H+ 19.4704 14.2657 7.6939 1.6028 -4.3587 -9.1673 -13.4421 -17.7733 * Source: data0.ymp.R4 Lawrencite type= halide formula= FeCl2 mole vol.= 40.0850 cc mole wt.= 126.7524 g 2 species in reaction 1.000 Fe++ 2.000 Cl- 10.3376 9.0646 7.4040 5.6877 3.7361 1.8968 .0484 -1.9931 * Source: data0.ymp.R2 Leonhardtite type= formula= MgSO4:4H2O mole vol.= 95.7400 cc mole wt.= 192.4294 g 3 species in reaction 1.000 Mg++ 1.000 SO4-- 4.000 H2O -.7446 -1.0359 -1.5115 -2.0704 -2.8064 -3.6369 -4.6484 -5.9991 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Leonite type= formula= K2Mg(SO4)2:4H2O mole vol.= 166.3000 cc mole wt.= 366.6896 g 4 species in reaction 2.000 K+ 1.000 Mg++ 2.000 SO4-- 4.000 H2O 500.0000 -3.9790 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Lime type= oxide formula= CaO mole vol.= 16.7640 cc mole wt.= 56.0774 g 3 species in reaction 1.000 Ca++ 1.000 H2O -2.000 H+ 35.6809 32.5761 29.0106 25.7563 22.5452 19.9878 17.8747 16.0584 * Source: data0.ymp.R2 Lopezite type= formula= K2Cr2O7 mole vol.= 109.9300 cc mole wt.= 294.1846 g 4 species in reaction 2.000 CrO4-- 2.000 K+ -1.000 H2O 2.000 H+ 500.0000 -16.0660 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Chr, Table 2. Converted with (Cr2O7--/CrO4--) logK=-14.7 * from ln(-3.140) = log10(-1.364) [-14.702 = -16.066] Magnesite type= carbonate formula= MgCO3 mole vol.= 28.0180 cc mole wt.= 84.3142 g 3 species in reaction 1.000 Mg++ 1.000 HCO3- -1.000 H+ 2.9734 2.2936 1.4383 .5875 -.3520 -1.2275 -2.1152 -3.1178 * Source: data0.ymp.R2 Magnetite type= oxide formula= Fe3O4 mole vol.= 44.5240 cc mole wt.= 231.5386 g 4 species in reaction 1.000 Fe++ 2.000 Fe+++ 4.000 H2O -8.000 H+ 13.9293 10.4724 6.4783 2.8254 -.8248 -3.8413 -6.5132 -9.0533 * Source: data0.ymp.R2 * Nagra = 10.02 Malachite type= formula= Cu2CO3(OH)2 mole vol.= 54.8600 cc mole wt.= 221.1158 g 4 species in reaction 2.000 Cu++ 2.000 H2O 1.000 HCO3- -3.000 H+ 7.1407 5.9399 4.5217 3.1992 1.8337 .6354 -.5305 -1.8132 * Source: data0.ymp.R2 Manganese type= native formula= Mn mole vol.= 7.3540 cc mole wt.= 54.9380 g 4 species in reaction 1.000 Mn++ 1.000 H2O -2.000 H+ -.500 O2(aq) 91.40015 83.39025 74.14475 65.6640 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Manganite type= formula= HMnO2 mole vol.= 20.4500 cc mole wt.= 87.9447 g 3 species in reaction 1.000 Mn+++ 2.000 H2O -3.000 H+ 500.0000 .3485 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Manganosite type= formula= MnO mole vol.= 13.2210 cc mole wt.= 70.9374 g 3 species in reaction 1.000 Mn++ 1.000 H2O -2.000 H+ 20.3195 18.3638 16.1247 14.0926 12.0979 10.5104 9.1880 8.0287 * Source: data0.ymp.R2 Maximum_Microcline type= formula= KAlSi3O8 mole vol.= 108.7410 cc mole wt.= 278.3315 g 5 species in reaction 1.000 K+ 1.000 Al+++ 3.000 SiO2(aq) 2.000 H2O -4.000 H+ .4073 -.1903 -1.1298 -2.0573 -2.9804 -3.7384 -4.4505 -5.2601 * Source: data0.ymp.R2 Melanterite type= sulfate formula= FeSO4:7H2O mole vol.= 0.0000 cc mole wt.= 278.0170 g 3 species in reaction 1.000 Fe++ 1.000 SO4-- 7.000 H2O 500.0000 -2.2090 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 Mercallite type= formula= KHSO4 mole vol.= 58.5900 cc mole wt.= 136.1698 g 3 species in reaction 1.000 K+ 1.000 SO4-- 1.000 H+ 500.0000 -1.4015 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Mesolite type= formula= Na.676Ca.657Al1.99Si3.01O10:2.647H2O mole vol.= 171.7000 cc mole wt.= 387.7831 g 6 species in reaction .657 Ca++ .676 Na+ 1.990 Al+++ 3.010 SiO2(aq) 6.627 H2O -7.960 H+ 16.0131 13.0290 9.3709 5.9953 2.6630 -.0574 -2.4907 -4.9270 * Source: data0.ymp.R2 Mg(NO3)2 type= formula= Mg(NO3)2 mole vol.= 0.0000 cc mole wt.= 148.3148 g 2 species in reaction 1.000 Mg++ 2.000 NO3- 16.5292 15.1741 13.4524 11.7254 9.8189 8.0672 6.3389 4.4551 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] Mg2(OH)3Cl:4H2O type= formula= Mg2(OH)3Cl:4H2O mole vol.= 0.0000 cc mole wt.= 207.1454 g 4 species in reaction 2.000 Mg++ 7.000 H2O 1.000 Cl- -3.000 H+ 500.0000 26.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 03Alt/Met, p. 3600 (+/- 0.2) MgBr2 type= formula= MgBr2 mole vol.= 0.0000 cc mole wt.= 184.1130 g 2 species in reaction 1.000 Mg++ 2.000 Br- 30.5647 27.6871 24.1891 20.8105 17.2451 14.1542 11.3116 8.4666 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] MgCl2:2H2O type= formula= MgCl2:2H2O mole vol.= 0.0000 cc mole wt.= 131.2408 g 3 species in reaction 1.000 Mg++ 2.000 Cl- 2.000 H2O 14.1587 12.7500 10.9786 9.2142 7.2745 5.4934 3.7276 1.7805 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] MgCl2:4H2O type= formula= MgCl4:2H2O mole vol.= 0.0000 cc mole wt.= 167.2712 g 3 species in reaction 1.000 Mg++ 2.000 Cl- 4.000 H2O 7.9750 7.3158 6.4425 5.5400 4.4947 3.4584 2.3245 .9217 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] MgCl2:H2O type= formula= MgCl2:H2O mole vol.= 0.0000 cc mole wt.= 113.2256 g 3 species in reaction 1.000 Mg++ 2.000 Cl- 1.000 H2O 17.9425 16.1034 13.8206 11.5702 9.1311 6.9385 4.8264 2.5834 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] MgI2 type= formula= MgI2 mole vol.= 0.0000 cc mole wt.= 278.1140 g 2 species in reaction 1.000 Mg++ 2.000 I- 37.7752 34.4420 30.4300 26.5829 22.5529 19.0925 15.9499 12.8597 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] MgMoO4 type= formula= MgMoO4 mole vol.= 0.0000 cc mole wt.= 184.2426 g 2 species in reaction 1.000 Mg++ 1.000 MoO4-- .2823 -.6290 -1.8596 -3.1637 -4.6893 -6.1798 -7.7405 -9.5439 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] MgOHCl type= formula= MgOHCl mole vol.= 33.2300 cc mole wt.= 76.7650 g 4 species in reaction 1.000 Mg++ 1.000 Cl- 1.000 H2O -1.000 H+ 17.8133 15.9370 13.7021 11.5892 9.4058 7.5465 5.8562 4.1784 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] MgSO4 type= formula= MgSO4 mole vol.= 0.0000 cc mole wt.= 120.3686 g 2 species in reaction 1.000 Mg++ 1.000 SO4-- 6.2191 4.8599 3.0854 1.2669 -.7786 -2.6896 -4.5999 -6.7016 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] MgUO4 type= formula= MgUO4 mole vol.= 0.0000 cc mole wt.= 326.3315 g 4 species in reaction 1.000 Mg++ 2.000 H2O 1.000 UO2++ -4.000 H+ 26.2153 23.0133 19.3558 16.0423 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Minnesotaite type= formula= Fe3Si4O10(OH)2 mole vol.= 147.8600 cc mole wt.= 473.8916 g 4 species in reaction 3.000 Fe++ 4.000 H2O 4.000 SiO2(aq) -6.000 H+ 17.1553 15.0002 12.2222 9.6380 7.1347 5.1629 3.4582 1.7440 * Source: data0.ymp.R2 Mirabilite type= sulfate formula= Na2SO4:10H2O mole vol.= 219.8000 cc mole wt.= 322.1952 g 3 species in reaction 2.000 Na+ 1.000 SO4-- 10.000 H2O -2.5060 -1.2185 2.1568 13.7989 45.1980 97.6877 171.5797 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Misenite type= sulfate formula= K8H6(SO4)7 mole vol.= 0.0000 cc mole wt.= 991.2790 g 3 species in reaction 8.000 K+ 6.000 H+ 7.000 SO4-- 500.0000 -10.8061 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Mn(OH)2(am) type= formula= Mn(OH)2 mole vol.= 22.3600 cc mole wt.= 88.9526 g 3 species in reaction 1.000 Mn++ 2.000 H2O -2.000 H+ 500.0000 15.7500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 MnCl2:4H2O type= halide formula= MnCl2:4H2O mole vol.= 98.4600 cc mole wt.= 197.9042 g 3 species in reaction 1.000 Mn++ 2.000 Cl- 4.000 H2O 500.0000 3.1961 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 MnSO4 type= formula= MnSO4 mole vol.= 0.0000 cc mole wt.= 151.0016 g 2 species in reaction 1.000 Mn++ 1.000 SO4-- 4.0732 3.1105 1.7919 .3831 -1.2693 -2.8789 -4.5504 -6.4586 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) Molybdite type= formula= MoO3 mole vol.= 0.0000 cc mole wt.= 143.9382 g 3 species in reaction 1.000 MoO4-- 2.000 H+ -1.000 H2O 500.0000 -12.0550 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 Molysite type= formula= FeCl3 mole vol.= 55.8550 cc mole wt.= 162.2051 g 2 species in reaction 1.000 Fe+++ 3.000 Cl- 15.8514 13.5217 10.5451 7.5206 4.1357 .9961 -2.1068 -5.4602 * Source: data0.ymp.R2 Montmorillonite-Ca type= formula= Ca0.165Mg0.33Al1.67Si4O10(OH)2 mole vol.= 133.0700 cc mole wt.= 366.0432 g 6 species in reaction .330 Mg++ 4.000 SiO2(aq) 1.670 Al+++ 4.000 H2O .165 Ca++ -6.000 H+ 4.2226 2.4024 -.1121 -2.5786 -5.1015 -7.2081 -9.1212 -11.0793 * Source: data0.ymp.R2 Montmorillonite-H type= formula= H0.33Mg0.33Al1.67Si4O10(OH)2 mole vol.= 132.2160 cc mole wt.= 359.7630 g 5 species in reaction .330 Mg++ 4.000 SiO2(aq) 1.670 Al+++ 4.000 H2O -5.670 H+ 3.1333 1.4445 -.9146 -3.2347 -5.6069 -7.5864 -9.3859 -11.2358 * Source: data0.ymp.R2 Montmorillonite-K type= formula= K0.33Mg0.33Al1.67Si4O10(OH)2 mole vol.= 137.4550 cc mole wt.= 372.3328 g 6 species in reaction .330 Mg++ 4.000 SiO2(aq) 1.670 Al+++ 4.000 H2O .330 K+ -6.000 H+ 3.7554 2.1194 -.1824 -2.4524 -4.7777 -6.7228 -8.4982 -10.3337 * Source: data0.ymp.R2 Montmorillonite-Mg type= formula= Mg0.495Al1.67Si4O10(OH)2 mole vol.= 132.0290 cc mole wt.= 363.4407 g 5 species in reaction .495 Mg++ 4.000 SiO2(aq) 1.670 Al+++ 4.000 H2O -6.000 H+ 4.2348 2.3643 -.2067 -2.7218 -5.2890 -7.4277 -9.3650 -11.3418 * Source: data0.ymp.R2 Montmorillonite-Na type= formula= Na0.33Mg0.33Al1.67Si4O10(OH)2 mole vol.= 134.0300 cc mole wt.= 367.0170 g 6 species in reaction .330 Mg++ 4.000 SiO2(aq) 1.670 Al+++ 4.000 H2O .330 Na+ -6.000 H+ 4.1752 2.4583 .0686 -2.2746 -4.6636 -6.6516 -8.4568 -10.3142 * Source: data0.ymp.R2 MoO2Cl2 type= formula= MoO2Cl2 mole vol.= 0.0000 cc mole wt.= 198.8442 g 4 species in reaction 1.000 MoO4-- 2.000 Cl- 4.000 H+ -2.000 H2O 1.0114 .5936 -.2737 -1.4682 -3.1562 -5.0424 -7.2005 -9.8704 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) Mordenite type= formula= Ca.2895Na.361Al.94Si5.06O12:3.468H2O mole vol.= 0.0000 cc mole wt.= 441.8467 g 6 species in reaction .2895 Ca++ 5.060 SiO2(aq) .940 Al+++ 5.348 H2O .361 Na+ -3.760 H+ -4.3249 -4.5423 -5.1668 -5.8036 -6.3837 -6.8167 -7.2523 -7.8972 * Source: data0.ymp.R2 Na2CO3:7H2O type= formula= Na2CO3:7H2O mole vol.= 153.7100 cc mole wt.= 232.0952 g 4 species in reaction 2.000 Na+ 1.000 HCO3- 7.000 H2O -1.000 H+ 500.0000 9.8791 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Na2CrO4 type= formula= Na2CrO4 mole vol.= 0.0000 cc mole wt.= 161.9733 g 2 species in reaction 2.000 Na+ 1.000 CrO4-- 3.8174 3.5616 3.0863 2.4888 1.6926 .8211 -.1898 -1.4884 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Na2CrO4:4H2O type= formula= Na2CrO4:4H2O mole vol.= 0.0000 cc mole wt.= 234.0341 g 3 species in reaction 2.000 Na+ 1.000 CrO4-- 4.000 H2O 500.0000 1.0100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Chr/Iva, Table 4 as converted from ln(2.32) to log10 Na2MoO4 type= formula= Na2MoO4 mole vol.= 0.0000 cc mole wt.= 205.9172 g 2 species in reaction 2.000 Na+ 1.000 MoO4-- 1.3433 1.2688 1.0365 .6932 .1815 -.4363 -1.2190 -2.3110 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Na2O type= oxide formula= Na2O mole vol.= 0.0000 cc mole wt.= 61.9790 g 3 species in reaction 2.000 Na+ 1.000 H2O -2.000 H+ 72.4983 66.8982 60.5118 54.7439 49.1413 44.7785 41.2780 38.3839 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Na2SO4(Sol-3) type= formula= Na2SO4 mole vol.= 0.0000 cc mole wt.= 142.0432 g 2 species in reaction 2.000 Na+ 1.000 SO4-- -.0350 -.0439 -.2316 -.5596 -1.0835 -1.7360 -2.5684 -3.7205 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Na2U2O7 type= formula= Na2U2O7 mole vol.= 95.3400 cc mole wt.= 634.0332 g 4 species in reaction 2.000 UO2++ 2.000 Na+ 3.000 H2O -6.000 H+ 25.4084 22.6135 19.4843 16.7150 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Na2UO4(alpha) type= formula= Na2UO4 mole vol.= 0.0000 cc mole wt.= 348.0061 g 4 species in reaction 1.000 UO2++ 2.000 Na+ 2.000 H2O -4.000 H+ 32.8398 30.0341 26.8753 24.0679 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Na3H(SO4)2 type= formula= Na3H(SO4)2 mole vol.= 0.0000 cc mole wt.= 262.1045 g 3 species in reaction 3.000 Na+ 2.000 SO4-- 1.000 H+ 500.0000 -.8143 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Na3NpF8 type= formula= Na3NpF8 mole vol.= 0.0000 cc mole wt.= 457.9566 g 5 species in reaction 1.000 NpO2+ -2.000 H2O 3.000 Na+ 4.000 H+ 8.000 F- -7.2110 -8.4426 -10.5811 -13.2128 -16.6747 -20.4159 -24.6880 -30.0499 * Source: data0.ymp.R4 Na3NpO2(CO3)2 type= formula= Na3NpO2(CO3)2 mole vol.= 0.0000 cc mole wt.= 457.9866 g 4 species in reaction 1.000 NpO2+ 2.000 HCO3- 3.000 Na+ -2.000 H+ 500.0000 6.4776 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I Na3NpO2(CO3)2 => 3 Na+ + NpO2+ + 2 CO3-- logK = -14.1800 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+2II Na3NpO2(CO3)2 + 2 H+ => 3 Na+ + NpO2+ + 2 HCO3- logK = 6.4776 * * Original: * 3 species in reaction * 1.000 NpO2+ 2.000 CO3-- 3.000 Na+ * 500.0000 -14.1800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) Na4Ca(SO4)3:2H2O type= formula= Na4Ca(SO4)3:2H2O mole vol.= 0.0000 cc mole wt.= 456.2584 g 4 species in reaction 4.000 Na+ 1.000 Ca++ 3.000 SO4-- 2.000 H2O 500.0000 -5.6723 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Na4UO2(CO3)3 type= formula= Na4UO2(CO3)3 mole vol.= 149.3140 cc mole wt.= 542.0145 g 4 species in reaction 1.000 UO2++ 4.000 Na+ 3.000 HCO3- -3.000 H+ 500.0000 4.0504 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NaB5O8:5H2O type= borate formula= NaB5O8:5H2O mole vol.= 0.0000 cc mole wt.= 295.1160 g 4 species in reaction 5.000 B(OH)3(aq) 1.000 Na+ -2.000 H2O -1.000 H+ 500.0000 5.8951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * logk 5.8951 * no analytical function NaBO2:4H2O type= borate formula= NaBO2:4H2O mole vol.= 0.0000 cc mole wt.= 137.8604 g 4 species in reaction 1.000 B(OH)3(aq) 1.000 Na+ 3.000 H2O -1.000 H+ 500.0000 9.5682 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] NaBO2:NaCl:2H2O type= formula= NaBO2:NaCl:2H2O mole vol.= 0.0000 cc mole wt.= 160.2725 g 5 species in reaction 1.000 B(OH)3(aq) 2.000 Na+ 1.000 H2O 1.000 Cl- -1.000 H+ 500.0000 10.8402 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 86Fel/Wea (Table 2) * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 20C. NaBr type= formula= NaBr mole vol.= 32.1200 cc mole wt.= 102.8938 g 2 species in reaction 1.000 Na+ 1.000 Br- 2.8928 2.9204 2.8741 2.7631 2.5659 2.3051 1.9570 1.4534 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] NaClO4 type= formula= NaClO4 mole vol.= 0.0000 cc mole wt.= 122.4401 g 2 species in reaction 1.000 Na+ 1.000 ClO4- 2.6003 2.8350 3.0499 3.1996 3.2815 3.2618 3.1311 2.8393 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Nahcolite type= formula= NaHCO3 mole vol.= 38.6200 cc mole wt.= 84.0069 g 2 species in reaction 1.000 Na+ 1.000 HCO3- -1.0560 -.7061 -.3518 -.0700 .1454 .2296 .1749 -.0740 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] NaI type= formula= NaI mole vol.= 0.0000 cc mole wt.= 149.8943 g 2 species in reaction 1.000 Na+ 1.000 I- 5.2490 5.1306 4.9213 4.6621 4.3173 3.9386 3.4946 2.9131 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] NaNO2 type= formula= NaNO2 mole vol.= 0.0000 cc mole wt.= 68.9953 g 2 species in reaction 1.000 Na+ 1.000 NO2- .4463 .7016 .9233 1.0645 1.1223 1.0668 .8883 .5311 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] NaNpO2CO3 type= formula= NaNpO2CO3 mole vol.= 0.0000 cc mole wt.= 351.9978 g 4 species in reaction 1.000 NpO2+ 1.000 HCO3- 1.000 Na+ -1.000 H+ 500.0000 -.6012 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NaNpO2CO3 => Na+ + NpO2+ + CO3-- logK = -10.9300 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II NaNpO2CO3 + H+ => Na+ + NpO2+ + HCO3- logK = -0.6012 * * Original: * 3 species in reaction * 1.000 NpO2+ 1.000 CO3-- 1.000 Na+ * 500.0000 -10.9300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) NaNpO2CO3:3.5H2O type= formula= NaNpO2CO3:3.5H2O mole vol.= 0.0000 cc mole wt.= 415.0510 g 5 species in reaction 1.000 NpO2+ 1.000 HCO3- 1.000 Na+ 3.500 H2O -1.000 H+ 500.0000 -.7612 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I NaNpO2CO3:3.5H2O => 3 Na+ + NpO2+ + CO3-- + 2.3 H5O logK = -11.0900 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+II NaNpO2CO3:3.5H2O + H+ => 3 Na+ + NpO2+ + HCO3- + 3.5 H2O logK = -0.7612 * * Original: * 4 species in reaction * 1.000 NpO2+ 1.000 CO3-- 1.000 Na+ * 3.5000 H2O * 500.0000 -11.0900 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) NaOH type= formula= NaOH mole vol.= 0.0000 cc mole wt.= 39.9971 g 3 species in reaction 1.000 Na+ 1.000 H2O -1.000 H+ 22.5215 20.9050 19.0778 17.4498 15.8934 14.7001 13.7517 12.9665 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] NaTcO4:4H2O type= formula= NaTcO4:4H2O mole vol.= 0.0000 cc mole wt.= 258.0482 g 3 species in reaction 1.000 TcO4- 4.000 H2O 1.000 Na+ 500.0000 .8066 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Natrite type= formula= Na2CO3 mole vol.= 0.0000 cc mole wt.= 105.9888 g 3 species in reaction 2.000 Na+ 1.000 HCO3- -1.000 H+ 11.6028 10.9840 10.2336 9.5237 8.7835 8.1278 7.4770 6.7236 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Natrolite type= formula= Na2Al2Si3O10:2H2O mole vol.= 0.0000 cc mole wt.= 380.2235 g 5 species in reaction 2.000 Na+ 2.000 Al+++ 3.000 SiO2(aq) 6.000 H2O -8.000 H+ 21.0240 17.9209 14.1477 10.7013 7.3511 4.6742 2.3348 .0358 * Source: data0.ymp.R2 Natron type= formula= Na2CO3^10H2O mole vol.= 195.9900 cc mole wt.= 286.1408 g 4 species in reaction 2.000 Na+ 10.000 H2O 1.000 HCO3- -1.000 H+ 500.0000 9.5145 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Nd(OH)3 type= formula= Nd(OH)3 mole vol.= 0.0000 cc mole wt.= 195.2619 g 3 species in reaction 1.000 Nd+++ 3.000 H2O -3.000 H+ 500.0000 18.0852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Nd(OH)3(am) type= formula= Nd(OH)3 mole vol.= 0.0000 cc mole wt.= 195.2619 g 3 species in reaction 1.000 Nd+++ 3.000 H2O -3.000 H+ 500.0000 20.4852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Nd(OH)3(c) type= formula= Nd(OH)3 mole vol.= 0.0000 cc mole wt.= 195.2619 g 3 species in reaction 1.000 Nd+++ 3.000 H2O -3.000 H+ 500.0000 15.7852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Nd2(CO3)3 type= carbonate formula= Nd2(CO3)3 mole vol.= 0.0000 cc mole wt.= 468.5076 g 3 species in reaction 2.000 Nd+++ 3.000 HCO3- -3.000 H+ 500.0000 -3.6636 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Nd2O3 type= oxide formula= Nd2O3 mole vol.= 0.0000 cc mole wt.= 336.4782 g 3 species in reaction 2.000 Nd+++ 3.000 H2O -6.000 H+ 500.0000 58.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NdF3:0.5H2O type= formula= NdF3:0.5H2O mole vol.= 0.0000 cc mole wt.= 210.2428 g 3 species in reaction 1.000 Nd+++ 3.000 F- .500 H2O 500.0000 -18.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NdOHCO3 type= formula= NdOHCO3 mole vol.= 0.0000 cc mole wt.= 221.2565 g 4 species in reaction 1.000 Nd+++ 1.000 HCO3- 1.000 H2O -2.000 H+ 500.0000 2.8239 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NdPO4:10H2O type= formula= NdPO4:10H2O mole vol.= 0.0000 cc mole wt.= 419.3634 g 4 species in reaction 1.000 Nd+++ 1.000 HPO4-- 10.000 H2O -1.000 H+ 500.0000 -12.1782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Neodymium type= native formula= Nd mole vol.= 20.5700 cc mole wt.= 144.2400 g 4 species in reaction 1.000 Nd+++ 1.500 H2O -3.000 H+ -.750 O2(aq) 500.0000 182.173725 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Neptunium type= native formula= Np mole vol.= 0.0000 cc mole wt.= 237.0000 g 4 species in reaction 1.000 Np+++ 1.500 H2O -3.000 H+ -.750 O2(aq) 169.505425 154.353625 136.855375 120.7906 104.86585 92.16715 81.7262 72.890975 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) Nesquehonite type= carbonate formula= MgCO3:3H2O mole vol.= 74.7900 cc mole wt.= 138.3598 g 4 species in reaction 3.000 H2O 1.000 Mg++ 1.000 HCO3- -1.000 H+ 6.4163 4.9955 4.8188 4.7099 4.5592 4.3500 4.0310 3.5189 * Source: data0.ymp.R2 NH4Cl type= formula= NH4Cl mole vol.= 0.0000 cc mole wt.= 53.4910 g 2 species in reaction 1.000 NH4+ 1.000 Cl- 1.0768 1.3355 1.5536 1.6687 1.6663 1.5295 1.2549 .7898 * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] NH4ClO4 type= formula= NH4ClO4 mole vol.= 0.0000 cc mole wt.= 117.4886 g 2 species in reaction 1.000 NH4+ 1.000 ClO4- -.6588 -.1071 .4788 .9693 1.3870 1.6322 1.7164 1.6054 * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] NH4I type= formula= NH4I mole vol.= 0.0000 cc mole wt.= 144.9428 g 2 species in reaction 1.000 NH4+ 1.000 I- 3.1806 3.4008 3.5803 3.6670 3.6470 3.5096 3.2494 2.8137 * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] Ni2P2O7 type= formula= Ni2P2O7 mole vol.= 70.7300 cc mole wt.= 291.3302 g 3 species in reaction 2.000 Ni++ 2.000 HPO4-- -1.000 H2O 500.0000 -8.8991 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Ni3(PO4)2 type= formula= Ni3(PO4)2 mole vol.= 83.3610 cc mole wt.= 366.0230 g 3 species in reaction 3.000 Ni++ 2.000 HPO4-- -2.000 H+ 500.0000 -6.6414 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Ni4CrO4(OH)6 type= formula= Ni4CrO4(OH)6 mole vol.= 0.0000 cc mole wt.= 452.8111 g 4 species in reaction 4.000 Ni++ 1.000 CrO4-- 6.000 H2O -6.000 H+ 500.0000 32.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Ni4CrO4(OH)6 or NiCrO4*3Ni(OH)2 * Source: 94Cas/Ola, p. 1229-30; or logK = -51.1 using OH- as product, Uncertainty reported as +/- 0.2. Nickel type= native formula= Ni mole vol.= 6.5880 cc mole wt.= 58.6934 g 4 species in reaction 1.000 Ni++ 1.000 H2O -2.000 H+ -.500 O2(aq) 56.31165 50.99145 44.81725 39.1254 33.4561 28.9048 25.1254 21.87335 * Source: data0.ymp.R2 * * Note: Based upon discussions in NAGRA NTB 02-16 (pp. 226-235) the * following nickel solids have been removed from inclusion here: * NiO (Bunsenite, not ambient temp species) * nickel sulfates: NiSO4, NiSO4:6H2O(alpha), NiSO4:7H2O (Morenosite) * nickel sulfides: NiS (Millerite) & Ni3S2 (Heazelwoodite) * nickel phosphates: these are not expected in the repository environment * NiCO3:6H2O * NiFe2O4 - "hypothetical end-member of...spinel solid solution system." * and "is not found in nature" (NAGRA p. 228) * * Rebalanced to be in terms of O2(aq) instead of O2(g) Nickelbischofite type= formula= NiCl2:6H2O mole vol.= 123.1500 cc mole wt.= 237.6900 g 3 species in reaction 1.000 Ni++ 2.000 Cl- 6.000 H2O 500.0000 3.0620 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 99Chr, Table 3. ln (7.05) converted to log10. NiCl2:4H2O type= formula= NiCl2:4H2O mole vol.= 0.0000 cc mole wt.= 201.6596 g 3 species in reaction 1.000 Ni++ 2.000 Cl- 4.000 H2O 500.0000 3.8561 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NiCO3 type= formula= NiCO3 mole vol.= 0.0000 cc mole wt.= 118.7026 g 3 species in reaction 1.000 Ni++ 1.000 HCO3- -1.000 H+ 500.0000 -.8712 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16 (2002) = -11.2, p. 230 * Reaction expressed on HCO3- basis using the log K value of 10.3288 * for the reaction CO3-- + H+ = HCO3-. Source data0.ymp.R2 * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] NiCr2O4 type= formula= NiCr2O4 mole vol.= 0.0000 cc mole wt.= 226.6832 g 4 species in reaction 1.000 Ni++ 2.000 Cr+++ 4.000 H2O -8.000 H+ 28.7818 23.6681 17.7445 12.3055 6.8699 2.4200 -1.4337 -4.9644 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_6_DS_fix.xls) NiF2:4H2O type= formula= NiF2:4H2O mole vol.= 0.0000 cc mole wt.= 168.7510 g 3 species in reaction 1.000 Ni++ 2.000 F- 4.000 H2O 500.0000 -4.0588 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NiMoO4 type= formula= NiMoO4 mole vol.= 0.0000 cc mole wt.= 218.6310 g 2 species in reaction 1.000 Ni++ 1.000 MoO4-- -6.1822 -6.5033 -7.0706 -7.7878 -8.7575 -9.8273 -11.0601 -12.6017 * Source: Morishita and Navrotsky (2003) [Solids_j_NiMoO4_CFJC.xls] NiSO4:7H2O type= formula= NiSO4:7H2O mole vol.= 126.6000 cc mole wt.= 280.8634 g 3 species in reaction 1.000 Ni++ 1.000 SO4-- 7.000 H2O 500.0000 -2.2060 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Chr(2), Table 2; converted from ln (-5.08) to log10. Niter type= formula= KNO3 mole vol.= 0.0000 cc mole wt.= 101.1032 g 2 species in reaction 1.000 K+ 1.000 NO3- -.8418 -.2344 .3772 .8541 1.2188 1.3891 1.3856 1.1754 * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] Nontronite-Ca type= formula= Ca.165Fe2Al.33Si3.67H2O12 mole vol.= 135.8500 cc mole wt.= 424.2932 g 6 species in reaction .165 Ca++ .330 Al+++ 2.000 Fe+++ 3.670 SiO2(aq) 4.660 H2O -7.320 H+ -10.1283 -11.1001 -12.5781 -14.0546 -15.5758 -16.8873 -18.1725 -19.6432 * Source: data0.ymp.R2 Nontronite-H type= formula= H.33Fe2Al.33Si3.67H2O12 mole vol.= 0.0000 cc mole wt.= 418.0129 g 5 species in reaction .330 Al+++ 2.000 Fe+++ 3.670 SiO2(aq) 4.660 H2O -6.990 H+ -12.7075 -12.7660 -13.5802 -14.6291 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 [Minerals_cal_sea_clays.xls; Clays_TJW_1_Rev1a.xls] Nontronite-K type= formula= K.33Fe2Al.33Si3.67H2O12 mole vol.= 140.2350 cc mole wt.= 430.5827 g 6 species in reaction .330 K+ .330 Al+++ 2.000 Fe+++ 3.670 SiO2(aq) 4.660 H2O -7.320 H+ -10.5953 -11.3831 -12.6486 -13.9288 -15.2526 -16.4027 -17.5503 -18.8986 * Source: data0.ymp.R2 Nontronite-Mg type= formula= Mg.165Fe2Al.33Si3.67H2O12 mole vol.= 134.8090 cc mole wt.= 421.6906 g 6 species in reaction .165 Mg++ .330 Al+++ 2.000 Fe+++ 3.670 SiO2(aq) 4.660 H2O -7.320 H+ -10.1162 -11.1382 -12.6726 -14.1977 -15.7631 -17.1067 -18.4161 -19.9055 * Source: data0.ymp.R2 Nontronite-Na type= formula= Na.33Fe2Al.33Si3.67H2O12 mole vol.= 136.8100 cc mole wt.= 425.2669 g 6 species in reaction .330 Na+ .330 Al+++ 2.000 Fe+++ 3.670 SiO2(aq) 4.660 H2O -7.320 H+ -10.1759 -11.0442 -12.3972 -13.7502 -15.1373 -16.3301 -17.5073 -18.8772 * Source: data0.ymp.R2 Np(OH)4(am) type= formula= Np(OH)4 mole vol.= 0.0000 cc mole wt.= 305.0292 g 3 species in reaction 1.000 Np++++ 4.000 H2O -4.000 H+ 500.0000 -.7196 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I Np(OH)4 => Np++++ + 4 OH- logK = -56.7000 * II OH- + H+ = H2O logK = 13.9951 * I+4II Np(OH)4 + 4 H+ => Np++++ + 4 H2O logK = -0.7196 * * Original: * 2 species in reaction * 2.000 Np++++ 4.000 OH- * 500.0000 -56.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) * Previous data0.ymp.R2 logK (25C, H+ based rxn) = 1.50 Np2O5 type= formula= Np2O5 mole vol.= 0.0000 cc mole wt.= 553.9970 g 3 species in reaction 2.000 NpO2+ 1.000 H2O -2.000 H+ 4.9214 3.7031 2.1757 .6695 -.9387 -2.3319 -3.5852 -4.7609 * Source: data0.ymp.R4 NpCl4 type= formula= NpCl4 mole vol.= 0.0000 cc mole wt.= 378.8108 g 2 species in reaction 1.000 Np++++ 4.000 Cl- 24.9771 21.2634 16.6608 12.1047 7.1338 2.6337 -1.7192 -6.3314 * Source: data0.ymp.R4 NpF4 type= formula= NpF4 mole vol.= 0.0000 cc mole wt.= 312.9936 g 2 species in reaction 1.000 Np++++ 4.000 F- -28.6681 -28.9106 -29.5043 -30.3588 -31.6397 -33.1997 -35.1650 -37.8092 * Source: data0.ymp.R4 NpF5 type= formula= NpF5 mole vol.= 0.0000 cc mole wt.= 331.9920 g 4 species in reaction 1.000 NpO2+ 5.000 F- 4.000 H+ -2.000 H2O 3.4150 1.3534 -1.5354 -4.6820 -8.4205 -12.0804 -15.8728 -20.1758 * Source: data0.ymp.R4 NpO2(cr) type= formula= NpO2 mole vol.= 24.2200 cc mole wt.= 268.9988 g 3 species in reaction 1.000 Np++++ 2.000 H2O -4.000 H+ 500.0000 -7.7196 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I NpO2 + 2 H2O => Np++++ + 4 OH- logK = -63.7000 * II OH- + H+ = H2O logK = 13.9951 * I+4II NpO2 + 4 H+ => Np++++ + 2 H2O logK = -7.7196 * * Original: * 3 species in reaction * 1.000 Np++++ 4.000 OH- -2.000 H2O * 500.0000 -63.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11), Previous data0.ymp.R2 log K (25C, H+ based rxn) = -9.74 NpO2(NO3)2:6H2O type= formula= NpO2(NO3)2:6H2O mole vol.= 0.0000 cc mole wt.= 501.0998 g 3 species in reaction 1.000 NpO2++ 2.000 NO3- 6.000 H2O 500.0000 2.2370 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NpO2CO3 type= formula= NpO2CO3 mole vol.= 0.0000 cc mole wt.= 329.0080 g 3 species in reaction 1.000 NpO2++ 1.000 HCO3- -1.000 H+ 500.0000 242.0251 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NpO2OH(am) type= formula= NpO2OH mole vol.= 0.0000 cc mole wt.= 286.0061 g 3 species in reaction 1.000 NpO2+ 1.000 H2O -1.000 H+ 500.0000 5.2151 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I NpO2OH => NpO2+ + OH- logK = -8.7800 * II OH- + H+ = H2O logK = 13.9951 * I+II NpO2OH + H+ => NpO2+ + H2O logK = 5.2151 * * Original: * 2 species in reaction * 1.000 NpO2+ 1.000 OH- * 500.0000 -8.7800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 95Nec/Fan (Table 5) NpO2OH(am,aged) type= formula= NpO2OH mole vol.= 0.0000 cc mole wt.= 286.0061 g 3 species in reaction 1.000 NpO2+ 1.000 H2O -1.000 H+ 500.0000 4.5151 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I NpO2OH => NpO2+ + OH- logK = -9.4800 * II OH- + H+ = H2O logK = 13.9951 * I+II NpO2OH + H+ => NpO2+ + H2O logK = 4.5151 * * Original: * 2 species in reaction * 1.000 NpO2+ 1.000 OH- * 500.0000 -9.4800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 95Nec/Fan (Table 5) NpO3:H2O type= formula= NpO3:H2O mole vol.= 0.0000 cc mole wt.= 303.0134 g 3 species in reaction 1.000 NpO2++ 2.000 H2O -2.000 H+ 500.0000 5.4844 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 NpOCl2 type= formula= NpOCl2 mole vol.= 0.0000 cc mole wt.= 323.9048 g 4 species in reaction 1.000 Np++++ 1.000 H2O 2.000 Cl- -2.000 H+ 7.6917 5.4117 2.6473 -.0317 -2.9041 -5.4784 -7.9642 -10.5985 * Source: data0.ymp.R4 Oxychloride-Mg type= formula= Mg2Cl(OH)3:4H2O mole vol.= 0.0000 cc mole wt.= 207.1454 g 4 species in reaction 2.000 Mg++ 1.000 Cl- 7.000 H2O -3.000 H+ 500.0000 26.0297 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Palygorskite type= formula= H18Mg2.84O30Si7.73Al1.8 mole vol.= 0.0000 cc mole wt.= 832.8180 g 5 species in reaction 2.840 Mg++ 7.730 SiO2(aq) 14.540 H2O 1.800 Al+++ -11.080 H+ 500.0000 26.4078 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: Birsoy (2002)approach using data0.ymp.R4; * [Solids_j_Mg_Silicates_CFJC_KBH1.xls] Pentahydrite type= sulfate formula= MgSO4:5H2O mole vol.= 0.0000 cc mole wt.= 210.4446 g 3 species in reaction 1.000 Mg++ 1.000 SO4-- 5.000 H2O -1.2981 -1.4274 -1.6993 -2.0544 -2.5729 -3.2204 -4.0780 -5.2997 * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] Pentasalt type= sulfate formula= K2Ca5(SO4)6:H2O mole vol.= 0.0000 cc mole wt.= 872.9834 g 4 species in reaction 2.000 K+ 5.000 Ca++ 6.000 SO4-- 1.000 H2O -23.9466 -24.5549 -26.5842 -29.0537 -31.7819 -36.0309 -43.9591 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Periclase type= oxide formula= MgO mole vol.= 11.2480 cc mole wt.= 40.3044 g 3 species in reaction 1.000 Mg++ 1.000 H2O -2.000 H+ 23.7416 21.3354 18.5799 16.0822 13.6375 11.7016 10.1014 8.7162 * Source: data0.ymp.R2 Phillipsite type= formula= K0.7Na0.7Ca1.1Al3.6Si12.4O32:12.6H2O mole vol.= 609.2000 cc mole wt.= 1271.9134 g 7 species in reaction 1.100 Ca++ 3.600 Al+++ .700 K+ 12.400 SiO2(aq) 19.800 H2O .700 Na+ -14.400 H+ -4.7708 -6.7617 -9.8737 -12.7688 -15.3984 -17.3689 -19.1824 -21.4273 * Source: data0.ymp.R4 Picromerite type= sulfate formula= K2Mg(SO4)2:6H2O mole vol.= 197.5000 cc mole wt.= 402.7200 g 4 species in reaction 2.000 K+ 1.000 Mg++ 2.000 SO4-- 6.000 H2O 500.0000 -4.3277 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Pirssonite type= carbonate formula= Na2Ca(CO3)2:2H2O mole vol.= 102.3000 cc mole wt.= 242.1064 g 5 species in reaction 2.000 Na+ 2.000 H2O 1.000 Ca++ 2.000 HCO3- -2.000 H+ 500.0000 11.4354 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Plutonium type= native formula= Pu mole vol.= 0.0000 cc mole wt.= 244.0000 g 4 species in reaction 1.000 Pu++++ 2.000 H2O -4.000 H+ -1.000 O2(aq) 187.3372 169.7441 149.4783 130.9169 112.5595 97.9494 85.9505 75.7970 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) Polyhalite type= formula= K2MgCa2(SO4)4^2H2O mole vol.= 218.1000 cc mole wt.= 602.9424 g 5 species in reaction 2.000 K+ 1.000 Mg++ 2.000 Ca++ 4.000 SO4-- 2.000 H2O 500.0000 -13.7441 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Portlandite type= hydroxide formula= Ca(OH)2 mole vol.= 33.0560 cc mole wt.= 74.0926 g 3 species in reaction 1.000 Ca++ 2.000 H2O -2.000 H+ 24.6086 22.5444 20.1812 18.0331 15.9215 14.2416 12.8472 11.6332 * Source: data0.ymp.R2 Powellite type= formula= CaMoO4 mole vol.= 0.0000 cc mole wt.= 200.0156 g 2 species in reaction 1.000 MoO4-- 1.000 Ca++ 500.0000 -7.9300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 92Fel/Rai, p. 531 Pu(HPO4)2(am,hyd) type= formula= Pu(HPO4)2 mole vol.= 0.0000 cc mole wt.= 435.9586 g 2 species in reaction 1.000 Pu++++ 2.000 HPO4-- 500.0000 -32.8499 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Pu(OH)3 type= formula= Pu(OH)3 mole vol.= 0.0000 cc mole wt.= 295.0219 g 3 species in reaction 1.000 Pu+++ 3.000 H2O -3.000 H+ 500.0000 15.8218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Pu(OH)4(am) type= formula= Pu(OH)4 mole vol.= 0.0000 cc mole wt.= 312.0292 g 3 species in reaction 1.000 Pu++++ 4.000 H2O -4.000 H+ 500.0000 -2.5196 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I Pu(OH)4 => Pu++++ + 4 OH- logK = -58.5000 * II OH- + H+ = H2O logK = 13.9951 * I+4II Pu(OH)4 + 4 H+ => Pu++++ + 4 H2O logK = -2.5196 * * Original: * 2 species in reaction * 1.000 Pu++++ 4.000 OH- * 500.0000 -58.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) Pu2C3 type= formula= Pu2C3 mole vol.= 0.0000 cc mole wt.= 524.0330 g 4 species in reaction 2.000 Pu+++ 3.000 HCO3- -3.000 H+ -4.500 O2(aq) 545.51765 496.97525 440.43885 388.0517 335.5791 293.2401 257.9535 227.46735 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) Pu2O3 type= formula= Pu2O3 mole vol.= 0.0000 cc mole wt.= 535.9982 g 3 species in reaction 2.000 Pu+++ 3.000 H2O -6.000 H+ 56.8079 50.6550 43.5537 37.0502 30.5909 25.3763 20.9682 17.0707 * Source: data0.ymp.R4 Pu3C2 type= formula= Pu3C2 mole vol.= 0.0000 cc mole wt.= 756.0220 g 5 species in reaction 3.000 Pu+++ 2.000 HCO3- -7.000 H+ 2.500 H2O -4.250 O2(aq) 663.615575 604.526375 535.970225 472.7103 409.64705 359.04005 317.1301 281.269725 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) PuC0.84 type= formula= PuC0.84 mole vol.= 0.0000 cc mole wt.= 254.0892 g 5 species in reaction 1.000 Pu+++ .840 HCO3- -2.160 H+ .660 H2O -1.590 O2(aq) 231.765353 211.113697 187.133447 164.986184 142.886586 125.133278 110.412792 97.791883 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) PuCl3:6H2O type= formula= PuCl3:6H2O mole vol.= 0.0000 cc mole wt.= 458.4493 g 3 species in reaction 1.000 Pu+++ 3.000 Cl- 6.000 H2O 500.0000 5.3599 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 PuCl4 type= formula= PuCl4 mole vol.= 0.0000 cc mole wt.= 385.8108 g 2 species in reaction 1.000 Pu++++ 4.000 Cl- 500.0000 21.6853 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 PuF3 type= formula= PuF3 mole vol.= 0.0000 cc mole wt.= 300.9952 g 2 species in reaction 1.000 Pu+++ 3.000 F- -16.2599 -16.3164 -16.6688 -17.2675 -18.2297 -19.4362 -20.9682 -23.0240 * Source: data0.ymp.R4 PuF6 type= formula= PuF6 mole vol.= 0.0000 cc mole wt.= 357.9904 g 4 species in reaction 1.000 PuO2++ 6.000 F- 4.000 H+ -2.000 H2O 49.7680 43.5597 35.8984 28.3650 20.2382 13.0028 6.1526 -.9311 * Source: data0.ymp.R4 PuO1.61 type= formula= PuO1.61 mole vol.= 0.0000 cc mole wt.= 269.7590 g 4 species in reaction 1.000 Pu++++ -4.000 H+ 2.000 H2O -.195 O2(aq) 24.9188565 21.1643685 16.8780435 12.990482 9.163303 6.093169 3.502616 1.2024715 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) PuO2(cr) type= formula= PuO2 mole vol.= 23.8300 cc mole wt.= 275.9988 g 3 species in reaction 1.000 Pu++++ 2.000 H2O -4.000 H+ 500.0000 -8.0196 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I PuO2 + 2 H2O => Pu++++ + 4 OH- logK = -64.0000 * II OH- + H+ = H2O logK = 13.9951 * I+4II PuO2 + 4 H+ => Pu++++ + 2 H2O logK = -8.0196 * * Original: * 3 species in reaction * 1.000 Pu++++ 4.000 OH- -2.000 H2O * 500.0000 -64.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) PuO2(NO3)2:6H2O type= formula= PuO2(NO3)2:6H2O mole vol.= 0.0000 cc mole wt.= 508.0998 g 3 species in reaction 1.000 PuO2++ 2.000 NO3- 6.000 H2O 500.0000 2.4443 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 PuO2(OH)2:H2O type= formula= PuO2(OH)2:H2O mole vol.= 0.0000 cc mole wt.= 328.0286 g 3 species in reaction 1.000 PuO2++ 3.000 H2O -2.000 H+ 500.0000 5.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R4 PuO2CO3 type= formula= PuO2CO3 mole vol.= 0.0000 cc mole wt.= 336.0080 g 3 species in reaction 1.000 PuO2++ 1.000 HCO3- -1.000 H+ 500.0000 -4.5212 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I PuO2CO3 => PuO2++ + CO3-- logK = -14.8500 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II PuO2CO3 + H+ => PuO2++ + HCO3- logK = -4.5212 * * Original: * 2 species in reaction * 1.000 PuO2++ 1.000 CO3-- * 500.0000 -14.8500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Czer (p.59) PuOCl type= formula= PuO2Cl mole vol.= 0.0000 cc mole wt.= 295.4521 g 4 species in reaction 1.000 Pu+++ 1.000 H2O 1.000 Cl- -2.000 H+ 13.1696 11.3957 9.2450 7.1719 4.9750 3.0439 1.2289 -.6210 * Source: data0.ymp.R4 PuOF type= formula= PuO2F mole vol.= 0.0000 cc mole wt.= 278.9978 g 4 species in reaction 1.000 Pu+++ 1.000 H2O 1.000 F- -2.000 H+ 2.2342 1.1116 -.2852 -1.6594 -3.1564 -4.5278 -5.8875 -7.3622 * Source: data0.ymp.R4 PuPO4(s,hyd) type= formula= PuPO4 mole vol.= 0.0000 cc mole wt.= 338.9714 g 3 species in reaction 1.000 Pu+++ 1.000 HPO4-- -1.000 H+ 500.0000 -13.4500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Pyrolusite type= oxide formula= MnO2 mole vol.= 17.1810 cc mole wt.= 86.9368 g 4 species in reaction 1.000 Mn++ .500 O2(g) 1.000 H2O -2.000 H+ .2712 .4763 .7151 .9395 1.1554 1.3004 1.3692 1.3491 * Source: data0.ymp.R2 Pyrophyllite type= formula= Al2Si4O10(OH)2 mole vol.= 126.6000 cc mole wt.= 360.3136 g 4 species in reaction 2.000 Al+++ 4.000 SiO2(aq) 4.000 H2O -6.000 H+ 1.9327 .0967 -2.3647 -4.7189 -7.0780 -9.0241 -10.7931 -12.6248 * Source: data0.ymp.R2 Quartz type= oxide formula= SiO2 mole vol.= 22.6880 cc mole wt.= 60.0843 g 1 species in reaction 1.000 SiO2(aq) -4.1605 -3.7501 -3.3553 -3.0132 -2.6679 -2.3823 -2.1490 -1.9822 * Source: data0.ymp.R2 * COMMENT: These values were computed from the Quartz(Rimstidt) and * SiO2(aq)(Rimstidt) properties and represent the newer "Rimstidt" * paradigm. * Nagra = -3.746 Rhodochrosite type= formula= MnCO3 mole vol.= 31.0750 cc mole wt.= 114.9472 g 3 species in reaction 1.000 Mn++ 1.000 HCO3- -1.000 H+ .5687 .2470 -.1971 -.6777 -1.2599 -1.8588 -2.5254 -3.3476 * Source: data0.ymp.R2 Ripidolite-14A type= formula= Mg3Fe2Al2Si3O10(OH)8 mole vol.= 209.6340 cc mole wt.= 618.8809 g 6 species in reaction 2.000 Al+++ 3.000 SiO2(aq) 12.000 H2O 3.000 Mg++ 2.000 Fe++ -16.000 H+ 68.4043 59.1778 48.1896 38.0078 27.8567 19.6105 12.5078 5.9378 * Source: data0.ymp.R2 Ripidolite-7A type= formula= Mg3Fe2Al2Si3O10(OH)8 mole vol.= 215.3800 cc mole wt.= 618.8809 g 6 species in reaction 2.000 Al+++ 3.000 SiO2(aq) 12.000 H2O 3.000 Mg++ 2.000 Fe++ -16.000 H+ 71.9986 62.5511 51.3031 40.8781 30.4819 22.0378 14.7716 8.0641 * Source: data0.ymp.R2 Rutherfordine type= formula= UO2CO3 mole vol.= 0.0000 cc mole wt.= 330.0369 g 3 species in reaction 1.000 UO2++ 1.000 HCO3- -1.000 H+ 500.0000 -4.1412 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * I UO2CO3 => UO2++ + CO3-- logK = -14.4700 * II CO3-- + H+ => HCO3- logK = 10.3288 * I+3II UO2CO3 + H+ => UO2++ + HCO3- logK = -4.1412 * * Original: * 2 species in reaction * 1.000 UO2++ 1.000 CO3-- * 500.0000 -14.4700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Czer (p.58) Saponite-Ca type= formula= Ca.165Mg3Al.33Si3.67O10(OH)2 mole vol.= 134.3590 cc mole wt.= 385.5141 g 6 species in reaction .330 Al+++ 3.670 SiO2(aq) 4.660 H2O 3.000 Mg++ .165 Ca++ -7.320 H+ 30.6968 27.0032 22.4387 18.2045 14.0545 10.7554 7.9397 5.2674 * Source: data0.ymp.R2 Saponite-H type= formula= H.33Mg3Al.33Si3.67O10(OH)2 mole vol.= 133.5060 cc mole wt.= 379.2339 g 5 species in reaction .330 Al+++ 3.670 SiO2(aq) 4.660 H2O 3.000 Mg++ -6.990 H+ 29.6074 26.0453 21.6364 17.5487 13.5495 10.3777 7.6756 5.1115 * Source: data0.ymp.R2 Saponite-K type= formula= K.33Mg3Al.33Si3.67O10(OH)2 mole vol.= 138.7450 cc mole wt.= 391.8037 g 6 species in reaction .330 Al+++ 3.670 SiO2(aq) 4.660 H2O 3.000 Mg++ .330 K+ -7.320 H+ 30.2295 26.7202 22.3686 18.3310 14.3787 11.2413 8.5634 6.0136 * Source: data0.ymp.R2 Saponite-Mg type= formula= Mg3.165Al.33Si3.67O10(OH)2 mole vol.= 132.6020 cc mole wt.= 382.9116 g 5 species in reaction .330 Al+++ 3.670 SiO2(aq) 4.660 H2O 3.165 Mg++ -7.320 H+ 30.7058 26.9651 22.3479 18.0685 13.8775 10.5490 7.7110 5.0214 * Source: data0.ymp.R2 Saponite-Na type= formula= Na.33Mg3Al.33Si3.67O10(OH)2 mole vol.= 135.3200 cc mole wt.= 386.4879 g 6 species in reaction .330 Al+++ 3.670 SiO2(aq) 4.660 H2O 3.000 Mg++ .330 Na+ -7.320 H+ 30.6491 27.0591 22.6199 18.5093 14.4935 11.3133 8.6058 6.0343 * Source: data0.ymp.R2 Schoepite type= formula= UO3:2H2O mole vol.= 66.0800 cc mole wt.= 322.0575 g 3 species in reaction 1.000 UO2++ -2.000 H+ 3.000 H2O 5.6756 4.8443 3.9389 3.1556 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) Scolecite type= formula= CaAl2Si3O10:3H2O mole vol.= 0.0000 cc mole wt.= 392.3371 g 5 species in reaction 2.000 Al+++ 3.000 SiO2(aq) 7.000 H2O 1.000 Ca++ -8.000 H+ 18.6599 15.2772 11.1522 7.3339 3.5403 .4265 -2.3557 -5.1117 * Source: data0.ymp.R2 Sellaite type= halide formula= MgF2 mole vol.= 19.6100 cc mole wt.= 62.3018 g 2 species in reaction 1.000 Mg++ 2.000 F- -9.2699 -9.3939 -9.7091 -10.1577 -10.8170 -11.6053 -12.5872 -13.9059 * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] Sepiolite type= formula= Mg4Si6O15(OH)2:6H2O mole vol.= 285.6000 cc mole wt.= 647.8298 g 4 species in reaction 4.000 Mg++ 6.000 SiO2(aq) 11.000 H2O -8.000 H+ 32.3876 30.4439 27.1710 23.8968 20.7229 18.3323 16.4142 14.6659 * Source: data0.ymp.R2 Sepiolite(am) type= formula= Mg4Si6O15(OH)2:6H2O mole vol.= 285.6000 cc mole wt.= 647.8298 g 4 species in reaction 4.000 Mg++ 6.000 SiO2(aq) 11.000 H2O -8.000 H+ 39.5037 37.5600 34.2871 31.0129 500.0000 500.0000 500.0000 500.0000 * Source: 68wol/mac * Comment: The log K values at temperatures other than 25 deg.C * were obtained by adding the difference in log K between the * the sepiolite and sepiolite(am) phases at 25 deg.C (delta logK = 7.1161) * to the log K values of the sepiolite phase. Siderite type= carbonate formula= FeCO3 mole vol.= 29.3780 cc mole wt.= 115.8562 g 3 species in reaction 1.000 Fe++ 1.000 HCO3- -1.000 H+ .2914 -.1920 -.8309 -1.4966 -2.2680 -3.0227 -3.8214 -4.7582 * Source: data0.ymp.R2 SiO2(am) type= oxide formula= SiO2 mole vol.= 29.0000 cc mole wt.= 60.0843 g 1 species in reaction 1.000 SiO2(aq) -3.1240 -2.7136 -2.4067 -2.1843 -1.9796 -1.8190 -1.6928 -1.6042 * Source: data0.ymp.R2 * Nagra = 2.714 Smectite-high-Fe-Mg type= formula= Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 mole vol.= 139.5100 cc mole wt.= 404.1990 g 10 species in reaction .025 Ca++ .100 Na+ .200 Fe+++ .200 K+ .500 Fe++ 1.150 Mg++ 1.250 Al+++ 3.500 SiO2(aq) 5.000 H2O -8.000 H+ 20.8773 17.4595 13.1723 9.1326 5.0925 1.7976 -1.0908 -3.8865 * Source: data0.ymp.R2 Smectite-low-Fe-Mg type= formula= Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 mole vol.= 139.6020 cc mole wt.= 392.1314 g 10 species in reaction .020 Ca++ .150 Na+ .160 Fe+++ .200 K+ .290 Fe++ .900 Mg++ 1.250 Al+++ 3.750 SiO2(aq) 4.500 H2O -7.000 H+ 13.7198 11.1541 7.8261 4.6537 1.4698 -1.1361 -3.4437 -5.7296 * Source: data0.ymp.R2 Soda_Niter type= formula= NaNO3 mole vol.= 0.0000 cc mole wt.= 84.9947 g 2 species in reaction 1.000 Na+ 1.000 NO3- .7192 1.0915 1.4321 1.6649 1.8721 500.0000 500.0000 500.0000 * Source: log K values calibrated to fit solubility data given by 00arc Sodium type= native formula= Na mole vol.= 23.8120 cc mole wt.= 22.9898 g 4 species in reaction 1.000 Na+ .500 H2O -1.000 H+ -.250 O2(aq) 73.468575 67.380475 60.382625 54.0029 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Sr(OH)2 type= oxide formula= Sr(OH)2 mole vol.= 0.0000 cc mole wt.= 121.6346 g 3 species in reaction 1.000 Sr++ 2.000 H2O -2.000 H+ 29.9912 27.5229 24.7061 22.1616 19.6807 17.7264 16.1207 14.7367 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrBr2 type= formula= SrBr2 mole vol.= 0.0000 cc mole wt.= 247.4280 g 2 species in reaction 1.000 Sr++ 2.000 Br- 13.9488 12.8191 11.3157 9.7438 7.9428 6.2364 4.5133 2.5940 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrCl2 type= formula= SrCl2 mole vol.= 0.0000 cc mole wt.= 158.5254 g 2 species in reaction 1.000 Sr++ 2.000 Cl- 8.9570 8.1397 7.0004 5.7597 4.2788 2.8168 1.2823 -.4916 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrF2 type= formula= SrF2 mole vol.= 0.0000 cc mole wt.= 125.6168 g 2 species in reaction 1.000 Sr++ 2.000 F- -6.5275 -6.5188 -6.6968 -7.0378 -7.6083 -8.3365 -9.2720 -10.5525 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrI2 type= formula= SrI2 mole vol.= 0.0000 cc mole wt.= 341.4290 g 2 species in reaction 1.000 Sr++ 2.000 I- 20.8399 19.2679 17.2661 15.2399 12.9880 10.9223 8.9068 6.7480 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrMoO4 type= formula= SrMoO4 mole vol.= 0.0000 cc mole wt.= 247.5576 g 2 species in reaction 1.000 Sr++ 1.000 MoO4-- -6.5063 -6.4216 -6.5223 -6.8110 -7.3531 -8.0768 -9.0191 -10.3116 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] SrO type= oxide formula= SrO mole vol.= 0.0000 cc mole wt.= 103.6194 g 3 species in reaction 1.000 Sr++ 1.000 H2O -2.000 H+ 45.8955 41.9787 37.4736 33.3608 29.3087 26.0938 23.4543 21.2080 * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] Stellerite type= formula= Ca2.0Al4.0Si14.0O36:14.0H2O mole vol.= 665.5000 cc mole wt.= 1409.4702 g 5 species in reaction 2.000 Ca++ 4.000 Al+++ 14.000 SiO2(aq) 22.000 H2O -16.000 H+ -6.1718 -8.7844 -12.7407 -16.4486 -19.8970 -22.5474 -24.9839 -27.8839 * Source: data0.ymp.R4 Stilbite type= formula= Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O mole vol.= 0.0000 cc mole wt.= 714.6041 g 7 species in reaction .006 K+ .136 Na+ 1.019 Ca++ 2.180 Al+++ 6.820 SiO2(aq) 11.690 H2O -8.720 H+ 3.1884 1.3118 -1.3340 -3.8211 -6.2218 -8.1485 -9.9375 -11.9568 * Source: data0.ymp.R2 Strontianite type= carbonate formula= SrCO3 mole vol.= 39.0100 cc mole wt.= 147.6292 g 3 species in reaction 1.000 Sr++ 1.000 HCO3- -1.000 H+ -.2367 -.3137 -.4909 -.7393 -1.1013 -1.5291 -2.0545 -2.7546 * Source: data0.ymp.R2 Sylvite type= halide formula= KCl mole vol.= 37.5240 cc mole wt.= 74.5510 g 2 species in reaction 1.000 K+ 1.000 Cl- .6012 .9148 1.1871 1.3418 1.3747 1.2602 .9844 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Syngenite type= formula= K2Ca(SO4)2^H2O mole vol.= 124.2000 cc mole wt.= 328.4170 g 4 species in reaction 2.000 K+ 1.000 Ca++ 2.000 SO4-- 1.000 H2O -7.5463 -7.2618 -7.1520 -7.2929 -7.7579 -8.6663 -10.6136 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Tachyhydrite type= halide formula= Mg2CaCl6:12H2O mole vol.= 203.7800 cc mole wt.= 517.5866 g 4 species in reaction 2.000 Mg++ 1.000 Ca++ 6.000 Cl- 12.000 H2O 500.0000 17.3839 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Talc type= formula= Mg3Si4O10(OH)2 mole vol.= 136.2500 cc mole wt.= 379.2656 g 4 species in reaction 3.000 Mg++ 4.000 SiO2(aq) 4.000 H2O -6.000 H+ 25.0261 22.1646 18.6126 15.3725 12.2841 9.9014 7.9002 5.9696 * Source: data0.ymp.R2 Tarapacaite type= formula= K2CrO4 mole vol.= 69.4300 cc mole wt.= 194.1903 g 2 species in reaction 1.000 CrO4-- 2.000 K+ 500.0000 .0408 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 02Chr/Iva, Table 4 as converted from ln(0.094) to log10 Tc2O7 type= formula= Tc2O7 mole vol.= 0.0000 cc mole wt.= 309.9958 g 3 species in reaction 2.000 TcO4- -1.000 H2O 2.000 H+ 15.9853 15.3032 14.3742 13.4037 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Tc2O7:H2O type= formula= Tc2O7:H2O mole vol.= 0.0000 cc mole wt.= 328.0110 g 2 species in reaction 2.000 TcO4- 2.000 H+ 500.0000 14.1058 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 TcO2 type= formula= TcO2 mole vol.= 0.0000 cc mole wt.= 130.9988 g 4 species in reaction 1.000 TcO4- -.500 H2O 1.000 H+ -.750 O2(aq) 500.0000 22.665225 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) TcO2:1.6H2O type= formula= TcO2:1.6H2O mole vol.= 0.0000 cc mole wt.= 159.8231 g 4 species in reaction 1.000 TcO4- 1.100 H2O 1.000 H+ -.750 O2(aq) 500.0000 26.670325 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Technetium type= native formula= Tc mole vol.= 0.0000 cc mole wt.= 99.0000 g 4 species in reaction 1.000 TcO4- -.500 H2O 1.000 H+ -1.750 O2(aq) 104.911525 95.965125 85.423775 75.5527 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Th(OH)4(am) type= formula= Th(OH)4 mole vol.= 0.0000 cc mole wt.= 300.0673 g 3 species in reaction 1.000 Th++++ 4.000 H2O -4.000 H+ 500.0000 8.9804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I Th(OH)4 => Th++++ + 4 OH- logK = -47.0000 * II OH- + H+ = H2O logK = 13.9951 * I+4II Th(OH)4 + 4 H+ => Th++++ + 4 H2O logK = 8.9804 * * Original: * 2 species in reaction * 1.000 Th++++ 4.000 OH- * 500.0000 -47.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) Th(SO4)2 type= formula= Th(SO4)2 mole vol.= 100.3900 cc mole wt.= 424.1653 g 2 species in reaction 1.000 Th++++ 2.000 SO4-- 500.0000 -20.3885 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Th0.75PO4 type= formula= Th0.75PO4 mole vol.= 0.0000 cc mole wt.= 269.0000 g 3 species in reaction .750 Th++++ 1.000 HPO4-- -1.000 H+ 500.0000 -15.6782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Thenardite type= sulfate formula= Na2SO4 mole vol.= 53.3300 cc mole wt.= 142.0432 g 2 species in reaction 2.000 Na+ 1.000 SO4-- -.1329 -.2547 -.4272 -.6877 -1.1778 -1.8153 -2.6255 500.0000 * Source: 89Gre/Mol [Minerals_gmo.xls] Theophrastite type= formula= Ni(OH)2 mole vol.= 22.3400 cc mole wt.= 92.7080 g 3 species in reaction 1.000 Ni++ 2.000 H2O -2.000 H+ 500.0000 10.5200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 98Ply/Zha, Table 1. Uncertainty reported as +/- 0.59. Thermonatrite type= carbonate formula= Na2CO3:H2O mole vol.= 54.9200 cc mole wt.= 124.0040 g 4 species in reaction 2.000 Na+ 1.000 HCO3- 1.000 H2O -1.000 H+ 500.0000 10.7669 10.6610 9.7984 8.1164 500.0000 500.0000 500.0000 * spreadsheet: [thermonatrite_solubility_2_CFJC.xls] ThF4 type= formula= ThF4 mole vol.= 48.7400 cc mole wt.= 308.0317 g 2 species in reaction 1.000 Th++++ 4.000 F- -30.0201 -30.0826 -30.4691 -31.1337 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ThF4:2.5H2O type= formula= ThF4:2.5H2O mole vol.= 0.0000 cc mole wt.= 353.0697 g 3 species in reaction 1.000 Th++++ 4.000 F- 2.500 H2O 500.0000 -31.9447 500.0000 0.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ThO2(am) type= formula= ThO2 mole vol.= 0.0000 cc mole wt.= 264.0369 g 3 species in reaction 1.000 Th++++ 2.000 H2O -4.000 H+ 500.0000 10.4804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I ThO2 + 2 H2O => Th++++ + 4 OH- logK = -45.5000 * II OH- + H+ = H2O logK = 13.9951 * I+4II ThO2 + 4 H+ => Th++++ + 2 H2O logK = 10.4804 * * Original: * 3 species in reaction * 1.000 Th++++ 4.000 OH- -2.000 H2O * 500.0000 -45.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 97Rai/Fel; p. 246. ThO2(cr) type= formula= ThO2 mole vol.= 0.0000 cc mole wt.= 264.0369 g 3 species in reaction 1.000 Th++++ 2.000 H2O -4.000 H+ 500.0000 1.7804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I ThO2 + 2 H2O => Th++++ + 4 OH- logK = -54.2000 * II OH- + H+ = H2O logK = 13.9951 * I+4II ThO2 + 4 H+ => Th++++ + 2 H2O logK = 1.7804 * * Original: * 3 species in reaction * 1.000 Th++++ 4.000 OH- -2.000 H2O * 500.0000 -54.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) Thorium type= native formula= Th mole vol.= 19.8300 cc mole wt.= 232.0381 g 4 species in reaction 1.000 Th++++ 2.000 H2O -4.000 H+ -1.000 O2(aq) 230.7721 209.5149 185.0411 162.6370 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Trona type= formula= Na3H(CO3)2^2H2O mole vol.= 0.0000 cc mole wt.= 226.0261 g 4 species in reaction 3.000 Na+ -1.000 H+ 2.000 H2O 2.000 HCO3- 500.0000 9.2948 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] Trona-K type= formula= K2NaH(CO3)2:2H2O mole vol.= 0.0000 cc mole wt.= 258.2431 g 5 species in reaction 1.000 Na+ 2.000 K+ 2.000 H2O 2.000 HCO3- -1.000 H+ 500.0000 11.5757 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: 84Har/Mol [Minerals_hmw.xls] U(HPO4)2:4H2O type= formula= U(HPO4)2:4H2O mole vol.= 0.0000 cc mole wt.= 502.0483 g 3 species in reaction 1.000 U++++ 2.000 HPO4-- 4.000 H2O -33.2627 -32.8574 -32.7494 -33.0083 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U(OH)2SO4 type= formula= U(OH)2SO4 mole vol.= 0.0000 cc mole wt.= 368.1071 g 4 species in reaction 1.000 U++++ 1.000 SO4-- 2.000 H2O -2.000 H+ 500.0000 -3.0654 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U(OH)4(am) type= formula= U(OH)4 mole vol.= 0.0000 cc mole wt.= 306.0581 g 3 species in reaction 1.000 U++++ 4.000 H2O -4.000 H+ 500.0000 1.4804 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I U(OH)4 => U++++ + 4 OH- logK = -54.5000 * II OH- + H+ = H2O logK = 13.9951 * I+4II U(OH)4 + 4 H+ => U++++ + 4 H2O logK = 1.4804 * * Original: * 2 species in reaction * 1.000 U++++ 4.000 OH- * 500.0000 -54.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) U(SO3)2 type= formula= U(SO3)2 mole vol.= 0.0000 cc mole wt.= 398.1573 g 2 species in reaction 1.000 U++++ 2.000 SO3-- 500.0000 -36.7421 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U(SO4)2 type= formula= U(SO4)2 mole vol.= 0.0000 cc mole wt.= 430.1561 g 2 species in reaction 1.000 U++++ 2.000 SO4-- -10.6470 -11.9785 -13.8994 -16.0361 -18.6520 -21.3227 -24.2285 -27.6849 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) U(SO4)2:4H2O type= formula= U(SO4)2:4H2O mole vol.= 0.0000 cc mole wt.= 502.2169 g 3 species in reaction 1.000 U++++ 2.000 SO4-- 4.000 H2O 500.0000 -11.5208 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U(SO4)2:8H2O type= formula= U(SO4)2:8H2O mole vol.= 0.0000 cc mole wt.= 574.2777 g 3 species in reaction 1.000 U++++ 2.000 SO4-- 8.000 H2O 500.0000 -12.5479 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U2O3F6 type= formula= U2O3F6 mole vol.= 0.0000 cc mole wt.= 638.0464 g 4 species in reaction 2.000 UO2++ 6.000 F- -1.000 H2O 2.000 H+ 500.0000 -2.4845 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 U3O5F8 type= formula= U3O5F8 mole vol.= 0.0000 cc mole wt.= 946.0709 g 4 species in reaction 3.000 UO2++ 8.000 F- -1.000 H2O 2.000 H+ 1.2061 -2.7107 -7.8607 -13.2183 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UCl2F2 type= formula= UCl2F2 mole vol.= 0.0000 cc mole wt.= 346.9311 g 3 species in reaction 1.000 U++++ 2.000 F- 2.000 Cl- -1.5529 -3.5008 -6.0662 -8.7423 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UCl3F type= formula= UCl3F mole vol.= 0.0000 cc mole wt.= 363.3854 g 3 species in reaction 1.000 U++++ 1.000 F- 3.000 Cl- 13.1519 10.3277 6.7516 3.1438 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UCl4 type= formula= UCl4 mole vol.= 0.0000 cc mole wt.= 379.8397 g 2 species in reaction 1.000 U++++ 4.000 Cl- 25.6371 21.9229 17.3189 12.7604 7.7844 3.2769 -1.0866 -5.7135 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UCl6 type= formula= UCl6 mole vol.= 0.0000 cc mole wt.= 450.7451 g 4 species in reaction 1.000 UO2++ 6.000 Cl- 4.000 H+ -2.000 H2O 58.6513 53.1432 46.2515 39.3626 31.8081 24.9939 18.4876 11.7108 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UClF3 type= formula= UClF3 mole vol.= 0.0000 cc mole wt.= 330.4768 g 3 species in reaction 1.000 U++++ 3.000 F- 1.000 Cl- -16.4488 -17.5044 -19.0407 -20.7685 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UF4 type= formula= UF4 mole vol.= 46.8800 cc mole wt.= 314.0225 g 2 species in reaction 1.000 U++++ 4.000 F- -30.3003 -30.3553 -30.7351 -31.3960 -32.4872 -33.8977 -35.7404 -38.2800 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UF4:2.5H2O type= formula= UF4:2.5H2O mole vol.= 0.0000 cc mole wt.= 359.0605 g 3 species in reaction 1.000 U++++ 4.000 F- 2.500 H2O -33.8735 -33.3607 -33.0661 -33.0839 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UF6 type= formula= UF6 mole vol.= 0.0000 cc mole wt.= 352.0193 g 4 species in reaction 1.000 UO2++ 6.000 F- 4.000 H+ -2.000 H2O 21.5553 17.5678 12.4557 7.2463 1.3981 -4.0509 -9.4686 -15.3832 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UI4 type= formula= UI4 mole vol.= 0.0000 cc mole wt.= 745.6469 g 2 species in reaction 1.000 U++++ 4.000 I- 45.2721 40.4934 34.6706 28.9961 22.9161 17.5379 12.4777 7.2943 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UO2(cr) type= formula= UO2 mole vol.= 0.0000 cc mole wt.= 270.0277 g 3 species in reaction 1.000 U++++ 2.000 H2O -4.000 H+ 500.0000 -4.8796 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Uraninite * Reaction expressed on H+ basis using the log K value of 13.9951 * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * I UO2 + 2 H2O => U++++ + 4 OH- logK = -60.8600 * II OH- + H+ = H2O logK = 13.9951 * I+4II UO2 + 4 H+ => U++++ + 2 H2O logK = -4.8796 * * Original: * 3 species in reaction * 1.000 U++++ 4.000 OH- -2.000 H2O * 500.0000 -60.8600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * Source: 01Nec/Kim (Table 11) UO2(NO3)2 type= formula= UO2(NO3)2 mole vol.= 0.0000 cc mole wt.= 394.0375 g 2 species in reaction 1.000 UO2++ 2.000 NO3- 500.0000 11.9709 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2(NO3)2:2H2O type= formula= UO2(NO3)2:2H2O mole vol.= 0.0000 cc mole wt.= 430.0679 g 3 species in reaction 1.000 UO2++ 2.000 NO3- 2.000 H2O 5.3176 4.9556 4.4156 3.8028 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2(NO3)2:3H2O type= formula= UO2(NO3)2:3H2O mole vol.= 0.0000 cc mole wt.= 448.0831 g 3 species in reaction 1.000 UO2++ 2.000 NO3- 3.000 H2O 3.8425 3.7272 3.4887 3.1721 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2(NO3)2:6H2O type= formula= UO2(NO3)2:6H2O mole vol.= 178.8800 cc mole wt.= 502.1287 g 3 species in reaction 1.000 UO2++ 2.000 NO3- 6.000 H2O 1.9893 2.3300 2.6581 2.9081 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2(NO3)2:H2O type= formula= UO2(NO3)2:H2O mole vol.= 0.0000 cc mole wt.= 412.0527 g 3 species in reaction 1.000 UO2++ 2.000 NO3- 1.000 H2O 500.0000 8.5214 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2(OH)2(beta) type= formula= UO2(OH)2 mole vol.= 51.3100 cc mole wt.= 304.0423 g 3 species in reaction 1.000 UO2++ -2.000 H+ 2.000 H2O 5.8811 4.9567 3.9205 2.9970 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2.3333(beta) type= formula= UO2.3333 mole vol.= 0.0000 cc mole wt.= 275.3603 g 4 species in reaction 1.000 U++++ -4.000 H+ 2.000 H2O .16665 O2(aq) -13.459089055 -13.851201695 -14.237798945 -14.52958154 500.0000 500.0000 500.0000 500.0000 * Original: * 5 species in reaction: * -2.0000 UO2.3333(beta) -8.0000 H+ * 0.3333 O2(g) 2.0000 U++++ * 4.0000 H2O * -26.0327 -26.7364 -27.4546 -28.0234 * 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) UO2.6667 type= formula= UO2.6667 mole vol.= 0.0000 cc mole wt.= 280.6929 g 4 species in reaction 1.000 U++++ -4.000 H+ 2.000 H2O .3333 O2(aq) -22.15797811 -21.79480339 -21.29704789 -20.76561308 500.0000 500.0000 500.0000 500.0000 * Original: * 5 species in reaction: * -2.0000 UO2.6667 -8.0000 H+ * 0.6667 O2(g) 2.0000 U++++ * 4.0000 H2O * -42.5450 -41.6576 -40.5521 -39.4597 * 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) UO2Cl2 type= formula= UO2Cl2 mole vol.= 0.0000 cc mole wt.= 340.9331 g 2 species in reaction 1.000 UO2++ 2.000 Cl- 13.7870 12.1037 9.9956 7.8820 5.5426 3.3955 1.2934 -.9651 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UO2Cl2:3H2O type= formula= UO2Cl2:3H2O mole vol.= 0.0000 cc mole wt.= 394.9787 g 3 species in reaction 1.000 UO2++ 2.000 Cl- 3.000 H2O 500.0000 5.6275 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2Cl2:H2O type= formula= UO2Cl2:H2O mole vol.= 0.0000 cc mole wt.= 358.9483 g 3 species in reaction 1.000 UO2++ 2.000 Cl- 1.000 H2O 500.0000 8.2990 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2ClOH:2H2O type= formula= UO2ClOH:2H2O mole vol.= 0.0000 cc mole wt.= 358.5181 g 4 species in reaction 1.000 UO2++ 1.000 Cl- 3.000 H2O -1.000 H+ 500.0000 2.3174 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2F2 type= formula= UO2F2 mole vol.= 0.0000 cc mole wt.= 308.0245 g 2 species in reaction 1.000 UO2++ 2.000 F- -5.6625 -6.2647 -7.1190 -8.0669 -9.2359 -10.4458 -11.7863 -13.4186 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UO2F2:3H2O type= formula= UO2F2:3H2O mole vol.= 0.0000 cc mole wt.= 362.0701 g 3 species in reaction 1.000 UO2++ 2.000 F- 3.000 H2O 500.0000 -7.3580 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2FOH:2H2O type= formula= UO2FOH:2H2O mole vol.= 0.0000 cc mole wt.= 342.0638 g 4 species in reaction 1.000 UO2++ 1.000 F- 3.000 H2O -1.000 H+ 500.0000 -2.6497 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2FOH:H2O type= formula= UO2FOH:H2O mole vol.= 0.0000 cc mole wt.= 324.0486 g 4 species in reaction 1.000 UO2++ 1.000 F- 2.000 H2O -1.000 H+ 500.0000 -2.2729 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2HPO4:4H2O type= formula= UO2HPO4:4H2O mole vol.= 0.0000 cc mole wt.= 438.0678 g 3 species in reaction 1.000 UO2++ 1.000 HPO4-- 4.000 H2O -13.3143 -13.0122 -12.8015 -12.7469 -12.8912 -13.2544 -13.8718 -14.8691 * Source: data0.ymp.R2 UO2SO3 type= formula= UO2SO3 mole vol.= 0.0000 cc mole wt.= 350.0919 g 2 species in reaction 1.000 UO2++ 1.000 SO3-- 500.0000 -15.9702 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2SO4 type= formula= UO2SO4 mole vol.= 0.0000 cc mole wt.= 366.0913 g 2 species in reaction 1.000 UO2++ 1.000 SO4-- 3.6829 2.4282 .7802 -.9327 -2.8940 -4.7579 -6.6467 -8.7462 * Source: data0.ymp.R2 UO2SO4:2.5H2O type= formula= UO2SO4:2.5H2O mole vol.= 0.0000 cc mole wt.= 411.1293 g 3 species in reaction 1.000 UO2++ 1.000 SO4-- 2.500 H2O 500.0000 -1.4803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2SO4:3.5H2O type= formula= UO2SO4:3.5H2O mole vol.= 0.0000 cc mole wt.= 429.1445 g 3 species in reaction 1.000 UO2++ 1.000 SO4-- 3.500 H2O 500.0000 -1.4695 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO2SO4:3H2O type= formula= UO2SO4:3H2O mole vol.= 108.3400 cc mole wt.= 420.1369 g 3 species in reaction 1.000 UO2++ 1.000 SO4-- 3.000 H2O 500.0000 -1.3919 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO3(alpha) type= formula= UO3 mole vol.= 0.0000 cc mole wt.= 286.0271 g 3 species in reaction 1.000 UO2++ 1.000 H2O -2.000 H+ 10.0588 8.6501 7.0488 5.5987 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO3(beta) type= formula= UO3 mole vol.= 34.4600 cc mole wt.= 286.0271 g 3 species in reaction 1.000 UO2++ 1.000 H2O -2.000 H+ 9.6847 8.3205 6.7706 5.3656 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UO3(gamma) type= formula= UO3 mole vol.= 0.0000 cc mole wt.= 286.0271 g 3 species in reaction 1.000 UO2++ 1.000 H2O -2.000 H+ 9.2004 7.8659 6.3502 4.9769 3.6191 2.5193 1.5758 .7124 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UO3:.9H2O(alpha) type= formula= UO3:.9H2O mole vol.= 0.0000 cc mole wt.= 302.2408 g 3 species in reaction 1.000 UO2++ 1.900 H2O -2.000 H+ 5.9334 5.0276 4.0093 3.0976 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UOCl2 type= formula= UOCl2 mole vol.= 0.0000 cc mole wt.= 324.9337 g 4 species in reaction 1.000 U++++ 1.000 H2O 2.000 Cl- -2.000 H+ 8.1388 5.8869 3.1534 .5015 -2.3463 -4.9033 -7.3783 -10.0079 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) UOF2 type= formula= UOF2 mole vol.= 0.0000 cc mole wt.= 292.0251 g 4 species in reaction 1.000 U++++ 1.000 H2O 2.000 F- -2.000 H+ 500.0000 -18.1396 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UOF2:H2O type= formula= UOF2:H2O mole vol.= 0.0000 cc mole wt.= 310.0403 g 4 species in reaction 1.000 U++++ 2.000 H2O 2.000 F- -2.000 H+ 500.0000 -18.6942 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UOFOH type= formula= UOFOH mole vol.= 0.0000 cc mole wt.= 290.0340 g 4 species in reaction 1.000 U++++ 2.000 H2O 1.000 F- -3.000 H+ 500.0000 -8.9196 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 UOFOH:.5H2O type= formula= UOFOH:.5H2O mole vol.= 0.0000 cc mole wt.= 299.0416 g 5 species in reaction 1.000 UO2++ 1.500 H2O 1.000 F- -1.000 H+ -.500 O2(aq) 500.0000 24.57785 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) UP2O7 type= formula= UP2O7 mole vol.= 0.0000 cc mole wt.= 411.9723 g 3 species in reaction 1.000 U++++ 2.000 HPO4-- -1.000 H2O -32.5528 -32.9847 -33.8896 -35.1362 -36.9263 -38.9928 -41.4463 -44.5544 * Source: data0.ymp.R2 Uranium type= native formula= U mole vol.= 0.0000 cc mole wt.= 238.0289 g 4 species in reaction 1.000 UO2++ 1.000 H2O -2.000 H+ -1.500 O2(aq) 233.35485 212.79195 189.03295 167.1973 145.5398 128.2857 114.1429 102.22845 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * Rebalanced to be in terms of O2(aq) instead of O2(g) Uranophane(alpha) type= formula= Ca(UO2SiO3OH)2:5H2O mole vol.= 251.3360 cc mole wt.= 856.3914 g 5 species in reaction 2.000 UO2++ 2.000 SiO2(aq) 1.000 Ca++ 9.000 H2O -6.000 H+ 14.1555 11.6981 8.8512 6.3454 4.0071 2.2290 .7521 -.6545 * Source: data0.ymp.R2 US2 type= formula= US2 mole vol.= 0.0000 cc mole wt.= 302.1609 g 3 species in reaction 1.000 U++++ 2.000 HS- -2.000 H+ -.7331 -2.3248 -4.2990 -6.2522 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 US3 type= formula= US3 mole vol.= 0.0000 cc mole wt.= 334.2269 g 4 species in reaction 1.000 UO2++ 3.000 HS- 1.000 H+ -2.000 H2O -17.4367 -16.6260 -15.9670 -15.6489 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Villiaumite type= formula= NaF mole vol.= 0.0000 cc mole wt.= 41.9882 g 2 species in reaction 1.000 Na+ 1.000 F- -.2797 -.2538 -.2923 -.3848 -.5531 -.7861 -1.1129 -1.6039 * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] Whitlockite type= formula= Ca3(PO4)2 mole vol.= 0.0000 cc mole wt.= 310.1768 g 3 species in reaction 3.000 Ca++ 2.000 HPO4-- -2.000 H+ -2.5427 -4.2249 -6.6066 -9.2377 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Witherite type= formula= BaCO3 mole vol.= 45.8100 cc mole wt.= 197.3362 g 3 species in reaction 1.000 Ba++ 1.000 HCO3- -1.000 H+ 1.9041 1.7639 1.5062 1.1717 .7100 .1917 -.4144 -1.1855 * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) Zinc type= native formula= Zn mole vol.= 9.1620 cc mole wt.= 65.3900 g 4 species in reaction 1.000 Zn++ 1.000 H2O -2.000 H+ -.500 O2(aq) 75.72275 68.80345 60.80725 53.4683 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) Zincite type= formula= ZnO mole vol.= 14.3380 cc mole wt.= 81.3894 g 3 species in reaction 1.000 Zn++ 1.000 H2O -2.000 H+ 12.6321 11.2089 9.5803 8.1080 6.6679 5.5211 4.5577 3.6973 * Source: data0.ymp.R2 Zn(BO2)2 type= formula= Zn(BO2)2 mole vol.= 0.0000 cc mole wt.= 151.0096 g 4 species in reaction 1.000 Zn++ -2.000 H2O -2.000 H+ 2.000 B(OH)3(aq) 500.0000 8.3130 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn(ClO4)2:6H2O type= formula= Zn(ClO4)2:6H2O mole vol.= 0.0000 cc mole wt.= 372.3818 g 3 species in reaction 1.000 Zn++ 2.000 ClO4- 6.000 H2O 500.0000 5.6474 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn(NO3)2:6H2O type= formula= Zn(NO3)2:6H2O mole vol.= 0.0000 cc mole wt.= 297.4910 g 3 species in reaction 1.000 Zn++ 2.000 NO3- 6.000 H2O 500.0000 3.4102 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn(OH)2(beta) type= formula= Zn(OH)2 mole vol.= 0.0000 cc mole wt.= 99.4046 g 3 species in reaction 1.000 Zn++ 2.000 H2O -2.000 H+ 500.0000 11.9341 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn(OH)2(epsilon) type= formula= Zn(OH)2 mole vol.= 0.0000 cc mole wt.= 99.4046 g 3 species in reaction 1.000 Zn++ 2.000 H2O -2.000 H+ 500.0000 11.6625 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn(OH)2(gamma) type= formula= Zn(OH)2 mole vol.= 0.0000 cc mole wt.= 99.4046 g 3 species in reaction 1.000 Zn++ 2.000 H2O -2.000 H+ 500.0000 11.8832 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn2(OH)3Cl type= formula= Zn2(OH)3Cl mole vol.= 0.0000 cc mole wt.= 217.2546 g 4 species in reaction 2.000 Zn++ 3.000 H2O 1.000 Cl- -3.000 H+ 500.0000 15.2921 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn2SO4(OH)2 type= formula= Zn2SO4(OH)2 mole vol.= 0.0000 cc mole wt.= 260.8582 g 4 species in reaction 2.000 Zn++ 2.000 H2O 1.000 SO4-- -2.000 H+ 500.0000 7.5816 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn3O(SO4)2 type= formula= Zn3O(SO4)2 mole vol.= 0.0000 cc mole wt.= 404.2966 g 4 species in reaction 3.000 Zn++ 1.000 H2O 2.000 SO4-- -2.000 H+ 500.0000 19.1188 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 Zn5(NO3)2(OH)8 type= formula= Zn5(NO3)2(OH)8 mole vol.= 0.0000 cc mole wt.= 587.0182 g 4 species in reaction 5.000 Zn++ 8.000 H2O 2.000 NO3- -8.000 H+ 500.0000 42.6674 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnBr2:2H2O type= formula= ZnBr2:2H2O mole vol.= 0.0000 cc mole wt.= 261.2284 g 3 species in reaction 1.000 Zn++ 2.000 Br- 2.000 H2O 500.0000 5.2999 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnCl2 type= formula= ZnCl2 mole vol.= 0.0000 cc mole wt.= 136.2954 g 2 species in reaction 1.000 Zn++ 2.000 Cl- 500.0000 7.0880 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnCl2(NH3)2 type= formula= ZnCl2(NH3)2 mole vol.= 0.0000 cc mole wt.= 170.3562 g 4 species in reaction 1.000 Zn++ 2.000 Cl- 2.000 NH4+ -2.000 H+ 500.0000 11.4864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * log K calculated by combining the above dissolution reaction on the * basis of NH3(aq) with the dissociation of NH3(aq): * -6.996 + (2*(9.2410))= 11.4864 ZnCl2(NH3)4 type= formula= ZnCl2(NH3)4 mole vol.= 0.0000 cc mole wt.= 204.4170 g 4 species in reaction 1.000 Zn++ 2.000 Cl- 4.000 NH4+ -4.000 H+ 500.0000 30.2685 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * log K calculated by combining the above dissolution reaction on the * basis of NH3(aq) with the dissociation of NH3(aq): * -6.695 + (4*(9.2410))= 30.2685 ZnCl2(NH3)6 type= formula= ZnCl2(NH3)6 mole vol.= 0.0000 cc mole wt.= 238.4778 g 4 species in reaction 1.000 Zn++ 2.000 Cl- 6.000 NH4+ -6.000 H+ 500.0000 50.7149 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 * log K calculated by combining the above dissolution reaction on the * basis of NH3(aq) with the dissociation of NH3(aq): * -4.7311 + (6*9.2410)= 50.7149 ZnCO3:H2O type= formula= ZnCO3:H2O mole vol.= 0.0000 cc mole wt.= 143.4144 g 4 species in reaction 1.000 Zn++ 1.000 HCO3- 1.000 H2O -1.000 H+ 500.0000 .1398 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnCr2O4 type= formula= ZnCr2O4 mole vol.= 44.0300 cc mole wt.= 233.3798 g 4 species in reaction 1.000 Zn++ 2.000 Cr+++ 4.000 H2O -8.000 H+ 500.0000 11.8387 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnF2 type= formula= ZnF2 mole vol.= 20.8800 cc mole wt.= 103.3868 g 2 species in reaction 1.000 Zn++ 2.000 F- .4427 -.4418 -1.6332 -2.8847 -4.3346 -5.7441 -7.2233 -8.9461 * Source: data0.ymp.R2 ZnSO4:6H2O type= formula= ZnSO4:6H2O mole vol.= 0.0000 cc mole wt.= 269.5448 g 3 species in reaction 1.000 Zn++ 1.000 SO4-- 6.000 H2O 500.0000 -1.6846 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnSO4:7H2O type= formula= ZnSO4:7H2O mole vol.= 0.0000 cc mole wt.= 287.5600 g 3 species in reaction 1.000 Zn++ 1.000 SO4-- 7.000 H2O 500.0000 -1.8683 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZnSO4:H2O type= formula= ZnSO4:H2O mole vol.= 0.0000 cc mole wt.= 179.4688 g 3 species in reaction 1.000 Zn++ 1.000 SO4-- 1.000 H2O 500.0000 -.5383 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: data0.ymp.R2 ZrO2 type= formula= ZrO2 mole vol.= 0.0000 cc mole wt.= 123.2228 g 3 species in reaction 1.000 Zr++++ 2.000 H2O -4.000 H+ 500.0000 -1.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * Source: NAGRA NTB 02-16, Table B1 -end- * Use TEdit to add solid solutions here globally, or add them locally * from the Solid Solutions... dialog in any of the GWB modeling apps. 0 solid solutions -end- 11 gases CH4(g) mole wt.= 16.0426 g chi= -537.779 1.54946 -.000927827 1.20861 -.00370814 3.33804e-6 Pcrit= 45.99 bar Tcrit= 190.56 K omega= .011 4 species in reaction 1.000 H2O 1.000 H+ 1.000 HCO3- -2.000 O2(aq) 155.2357 141.2909 125.0219 109.9249 94.7907 82.5821 72.4209 63.6475 * Source: data0.ymp.R4 * Rebalanced to be in terms of O2(aq) instead of O2(g) CO2(g) mole wt.= 44.0098 g chi= -1430.87 3.598 -.00227376 3.47644 -.0104247 8.46271e-6 Pcrit= 73.74 bar Tcrit= 304.12 K omega= .225 3 species in reaction 1.000 HCO3- 1.000 H+ -1.000 H2O -7.6765 -7.8136 -8.0527 -8.3574 -8.7692 -9.2165 -9.7202 -10.3394 * Source: data0.ymp.R2 H2(g) mole wt.= 2.0158 g chi= -12.5908 .259789 -7.2473e-5 .00471947 -2.69962e-5 2.15622e-8 Pcrit= 12.93 bar Tcrit= 32.98 K omega= -.217 1 species in reaction 1.000 H2(aq) -3.0088 -3.1048 -3.1392 -3.0975 -2.9769 -2.8109 -2.6144 -2.3857 * Source: data0.ymp.R2 * Rebalanced to be in terms of H2(aq) instead of O2(g) H2O(g) mole wt.= 18.0152 g chi= -6191.41 14.8528 -.00914267 -66.3326 .18277 -.00013274 Pcrit= 220.64 bar Tcrit= 647.14 K omega= .344 a=-.0109 b= 0.0 1 species in reaction 1.000 H2O 2.2146 1.4999 .7020 -3e-4 -.6614 -1.1562 -1.5353 -1.8314 * Source: data0.ymp.R2 HBr(g) mole wt.= 80.9119 g 2 species in reaction 1.000 H+ 1.000 Br- 10.1946 8.8660 7.2542 5.6973 4.0579 2.6470 1.3661 .1039 * Source: data0.ymp.R2 HCl(g) mole wt.= 36.4606 g 2 species in reaction 1.000 H+ 1.000 Cl- 7.4707 6.3064 4.8855 3.5021 2.0304 .7477 -.4338 -1.6189 * Source: data0.ymp.R2 HF(g) mole wt.= 20.0063 g 2 species in reaction 1.000 H+ 1.000 F- 2.2184 1.2448 .0478 -1.1216 -2.3719 -3.4734 -4.5066 -5.5707 * Source: data0.ymp.R2 HNO3(g) mole wt.= 63.0128 g 2 species in reaction 1.000 NO3- 1.000 H+ 7.6066 6.4719 5.1020 3.7874 2.4111 1.2316 .1617 -.8975 * Source: data0.ymp.R2 N2O5(g) mole wt.= 108.0104 g 3 species in reaction 2.000 NO3- 2.000 H+ -1.000 H2O 20.1428 17.9824 15.3326 12.7454 9.9892 7.5886 5.3857 3.1923 * Source: data0.ymp.R2 NO3(g) mole wt.= 62.0049 g 4 species in reaction 1.000 NO3- 1.000 H+ -.500 H2O .250 O2(aq) 20.4475 18.2619 15.6838 13.2580 10.7770 8.7163 6.9281 5.2790 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) O2(g) mole wt.= 31.9988 g Pcrit= 50.43 bar Tcrit= 154.58 K omega= .025 1 species in reaction 1.000 O2(aq) -2.6567 -2.8983 -3.0633 -3.1076 -3.0354 -2.8742 -2.6488 -2.3537 * Source: data0.ymp.R2 * Rebalanced to be in terms of O2(aq) instead of O2(g) -end- 0 oxides -end- * This datafile uses the standard form of Pitzer's equations relevant to * the temperature range. Details on the compilation of these Pitzer * parameters are given in the document 'In-Drift Precipitates and Salts Model' * (ANL-EBS-MD-000045 Rev. 01). * * Pitzer parameters are represented by the 25C-centric four-term temperature * function given by: * * x(T) = a1 + a2*(1/T - 1/298.15) + a3*ln(T/298.15) + a4*(T - 298.15) * * where T is temperature in Kelvin and a1 through a4 denote the temperature * function fitting coefficients for the temperature-dependent Pitzer * parameters. The conversion of non-standard or expanded forms of Pitzer * interaction parameters recently adopted by several workers for highly * soluble salts to the standard form currently embedded in EQ3/6 Version 8.0 * was conducted using the approach described in 02Rard/Wij. This conversion * imposes usage limits on these parameters within a valid range of temperature * and ionic strength. * * In GWB (Version 9.0.1 or lower) Pitzer parameters are represented by the * 25C-centric five-term temperature function given by: * * val = val25 + c1*(Tk-Tr) + c2*(1/Tk-1/Tr) + c3*ln(Tk/Tr) + c4(Tk^2-Tr^2) * * So the last temperature term (c4(Tk^2-Tr^2)) will be set to zero (or left * blank) since no such term is available in the data0.ypf.R0. * * In GWB (Version 9.0.2 or higher) Pitzer parameters are represented by the * 25C-centric six-term temperature function given by: * * val = val25 + c1*(Tk-Tr) + c2*(1/Tk-1/Tr) + c3*ln(Tk/Tr) + c4(Tk^2-Tr^2) + c5(1/Tk^2-1/Tr^2) * * So the last two temperature terms (c4(Tk^2-Tr^2) and c5(1/Tk^2-1/Tr^2)) * will be set to zero (or left blank) since no such term is available in * the data0.ypf.R0. (UO2)2(OH)2++ Cl- beta0 = .427 beta1 = 1.644 beta2 = 0.0 cphi = -.0369 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Rai/Fel (Table 4); Parameters equivalent to * UO2++ - Cl- from 91Pit after 02Rai/Fel (Table 3) (UO2)3(OH)4++ Cl- beta0 = .427 beta1 = 1.644 beta2 = 0.0 cphi = -.0369 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Rai/Fel (Table 4); Parameters equivalent to UO2++ - Cl- * from 91Pit. Same as UO2++ - Cl- and (UO2)2(OH)2++ - Cl- after * 02Rai/Fel (Table 3) Al+++ Cl- beta0 = .6993 beta1 = 5.8447 beta2 = 0.0 cphi = .00273 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VIII, Similar to 01Chr.1 Value AlO2- Na+ beta0 = .045231901 .01105723 -1545.7256 -8.3136011 beta1 = .30665995 .041605522 -4913.3257 -28.558127 beta2 = 0.0 cphi = -.0003036877 -.0014373699 205.8854 1.0757829 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 94Felm/Rus [FitPitzerNC_MX_Na_AlO2.xls] * Comment: Refit only valid to 100C. Am(CO3)2- Na+ beta0 = -.24 beta1 = .224 beta2 = 0.0 cphi = .0284 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Am(CO3)3--- Na+ beta0 = .125 beta1 = 4.73 beta2 = 0.0 cphi = 7e-4 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Am(CO3)4----- Na+ beta0 = 2.022 beta1 = 19.22 beta2 = 0.0 cphi = -.305 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1) Am(OH)++ Cl- beta0 = -.055 beta1 = 1.6 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Am(OH)2+ Cl- beta0 = -.616 beta1 = -.45 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Am+++ Cl- beta0 = .5856 beta1 = 5.6 beta2 = 0.0 cphi = -.0166 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Am+++ ClO4- beta0 = .754 beta1 = 6.53 beta2 = 0.0 cphi = .0075 alpha1 = 2.0 alpha2 = 12.0 * Source: 95Rai/Fel, Table IV; assume to be similar to * Nd+++ - ClO4- binary parameters. Am+++ H2PO4- beta0 = 0.0 beta1 = 0.0 beta2 = -92.9 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table I). Am+++ SO4-- beta0 = 1.792 beta1 = 15.04 beta2 = -2500.0 cphi = .6 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) AmCl++ Cl- beta0 = .593 beta1 = 3.15 beta2 = 0.0 cphi = -.006 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). AmCl2+ Cl- beta0 = .516 beta1 = 1.75 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). B(OH)4- K+ beta0 = .035 beta1 = .14 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 B(OH)4- Na+ beta0 = -.0427 beta1 = .089 beta2 = 0.0 cphi = .0114 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 B3O3(OH)4- K+ beta0 = -.13 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 B3O3(OH)4- Na+ beta0 = -.056 beta1 = -.91 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 B4O5(OH)4-- K+ beta0 = -.022 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 B4O5(OH)4-- Na+ beta0 = -.11 beta1 = -.4 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 Ba++ Br- beta0 = .3146 beta1 = 1.5698 beta2 = 0.0 cphi = -.01596 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ba++ Cl- beta0 = .2628 beta1 = 1.4963 beta2 = 0.0 cphi = -.01938 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ba++ ClO4- beta0 = .3614 beta1 = 1.5758 beta2 = 0.0 cphi = -.03126 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ba++ I- beta0 = .4219 beta1 = 1.6868 beta2 = 0.0 cphi = -.01743 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ba++ NO3- beta0 = -.0323 beta1 = .8025 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ba++ OH- beta0 = .1718 beta1 = 1.2 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Br- Ca++ beta0 = .3816 beta1 = 1.6133 beta2 = 0.0 cphi = -.0025721 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] Br- Co++ beta0 = .427 beta1 = 1.6598 beta2 = 0.0 cphi = -.00067 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Br- Cs+ beta0 = .0255603 1.0658141e-14 -34.4283 -3.6379788e-12 beta1 = .0284193 5.6843419e-14 -338.671 -1.4551915e-11 beta2 = 0.0 cphi = .00094940099 -.00026559986 52.67581 .23335027 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 98Hol/Mes [FitPitzerNC_MX_CsBr.xls] Br- Cu++ beta0 = .41247 beta1 = 1.6627 beta2 = 0.0 cphi = -.04262 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Br- H+ beta0 = .2085 beta1 = .3477 beta2 = 0.0 cphi = .00152 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) Br- K+ beta0 = .052604863 .0052487864 -938.81746 -4.4303003 beta1 = .23535257 -.013415044 2489.7626 12.541955 beta2 = 0.0 cphi = -1.4749766e-5 -.0015246544 255.45765 1.2557546 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 98Hol/Mes [FitPitzerNC_MX_KBr.xls] Br- Li+ beta0 = .172803 -.000106042 3.7252903e-9 1.4551915e-11 beta1 = .29775937 -.0069705084 990.38324 5.6077278 beta2 = 0.0 cphi = .0047630052 .00052422887 -92.566698 -.46263165 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 98Hol/Mes [FitPitzerNC_MX_LiBr.xls] Br- Mg++ beta0 = .4327 beta1 = 1.7528 beta2 = 0.0 cphi = .0031236 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] Br- Mn++ beta0 = .44655 beta1 = 1.34477 beta2 = 0.0 cphi = -.02269 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Br- Na+ beta0 = .097386736 -.00028357399 -210.64637 -.39593875 beta1 = .29701469 .05588035 -6335.1818 -37.507655 beta2 = 0.0 cphi = .00074948591 .00030523733 -14.295859 -.16539527 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 98Hol/Mes [FitPitzerNC_MX_NaBr.xls] Br- NH4+ beta0 = .0624 beta1 = .1947 beta2 = 0.0 cphi = -.00436 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) Br- Ni++ beta0 = .4451 beta1 = 1.49 beta2 = 0.0 cphi = -.00626 alpha1 = 2.0 alpha2 = 12.0 * Source: 00Roy/Cof, Table 2 Br- Sr++ beta0 = .3311 beta1 = 1.7115 beta2 = 0.0 cphi = .0012251 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] Br- Zn++ beta0 = .466 beta1 = 1.6343 beta2 = 0.0 cphi = -.10792 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Ca++ Cl- beta0 = .303822 .0003570225 78.17855 1.455192e-11 beta1 = 1.70143 .005057894 -148.3249 1.164153e-10 beta2 = 0.0 cphi = .00117585 -3.43691e-5 -2.499438 -2.273737e-13 alpha1 = 2.0 alpha2 = 12.0 * Source: 98ste/fel (Model 3) * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] Ca++ ClO4- beta0 = .4511 beta1 = 1.757 beta2 = 0.0 cphi = -.005 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Kon/Kon (Table 3; 25C value) Ca++ HSO4- beta0 = .2145 beta1 = 2.5275 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] Ca++ I- beta0 = .4379 beta1 = 1.8068 beta2 = 0.0 cphi = -.00083792 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] Ca++ MoO4-- beta0 = .2 beta1 = 3.1973 beta2 = -54.24 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 92Fel/Rai, Table I Ca++ NO3- beta0 = .12591205 -.00047765457 144.21406 .52099599 beta1 = .40237051 .0037305874 -3219.1501 -8.9883787 beta2 = 0.0 cphi = -.0026081981 .00022040484 -29.687231 -.16239445 alpha1 = .87 alpha2 = 12.0 * Source: 05wij/rar * [FitPitzerNC_MX_Ca(NO3)2_CFJC.xls] Ca++ SO4-- beta0 = .15 beta1 = 3.0 beta2 = 0.0 cphi = 0.0 alpha1 = 1.4 alpha2 = 12.0 * Source: 89Gre/Mol[FitPitzerNC_MX_CaSO4.xls] Ca++ TcO4- beta0 = .2964 beta1 = 1.661 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Nec/Kon(1) (Table IV) CaB(OH)4+ Cl- beta0 = .12 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 CaCl+ Cl- beta0 = .3568405 -.0008390611 22.3581 1.455192e-11 beta1 = 4.812351 .01123323 3865.294 4.656613e-10 beta2 = 0.0 cphi = -.006770881 1.45678e-5 -1.412518 1.136868e-13 alpha1 = 2.0 alpha2 = 12.0 * Source: 98ste/fel (Model 3) * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] Cl- Cm(OH)++ beta0 = -.055 beta1 = 1.6 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Cm(OH)2+ beta0 = -.616 beta1 = -.45 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Cm+++ beta0 = .5856 beta1 = 5.6 beta2 = 0.0 cphi = -.0166 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- CmCl++ beta0 = .593 beta1 = 3.15 beta2 = 0.0 cphi = -.006 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- CmCl2+ beta0 = .516 beta1 = 1.75 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Co++ beta0 = .37351 beta1 = 1.25999 beta2 = 0.0 cphi = -.01803 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Cl- Cr+++ beta0 = .72234 beta1 = 5.5989 beta2 = 0.0 cphi = -.04141 alpha1 = 2.0 alpha2 = 12.0 * Source: 03Chr, Table 3 * Similar to 73Pit/May (.7364/5.2553/0/-.04511) Cl- Cs+ beta0 = .032980065 .002728517 -539.76053 -2.4213626 beta1 = .0429 .001306 -38.0 1.4551915e-11 beta2 = 0.0 cphi = -.00018380149 -.00023973571 48.473258 .21607671 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 83Hol/Mes [FitPitzerNC_MX_CsCl.xls] Cl- Cu++ beta0 = .23052 beta1 = 2.20897 beta2 = 0.0 cphi = -.01639 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Cl- Fe++ beta0 = .3359 beta1 = 1.5323 beta2 = 0.0 cphi = -.00861 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Cl- Gd+++ beta0 = .5856 beta1 = 5.6 beta2 = 0.0 cphi = -.0166 alpha1 = 2.0 alpha2 = 12.0 * Source: 00Roy/Gre (Table III) Cl- H+ beta0 = .17700078 .0001257783 -33.477708 -.26221454 beta1 = .2929225 -.027938838 3402.4703 19.793625 beta2 = 0.0 cphi = .000362 -3.036e-5 -2.9103831e-11 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 87Hol/Bus [FitPitzerNC_MX_HCl.xls] Cl- K+ beta0 = .047781155 .0013429827 -343.29928 -1.3821947 beta1 = .215511 .0046448335 -576.38786 -2.880169 beta2 = 0.0 cphi = -.00074860489 -.00014722487 36.532773 .14820548 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 89Gre/Mol [FitPitzerNC_MX_KCl.xls] Cl- Li+ beta0 = .14847 -.0001546 1.8626452e-9 beta1 = .307 .000636 7.4505806e-9 2.9103831e-11 beta2 = 0.0 cphi = .0037097052 -8.6131733e-6 4.5246713 .0032798937 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 83Hol/Mes [FitPitzerNC_MX_LiCl.xls] Cl- Mg++ beta0 = .3511357 .00044718503 -65.582184 -.52506148 beta1 = 1.6532549 .049457296 -2872.8776 -23.000719 beta2 = 0.0 cphi = .0065261092 .00031148828 -26.70383 -.21379514 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 87Pab/Pit [FitPitzerNC_MX_MgCl2.xls] Cl- MgB(OH)4+ beta0 = .16 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 86Fel/Wea, Table 3 Cl- MgOH+ beta0 = -.1 beta1 = 1.658 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) Cl- Mn++ beta0 = .29486 beta1 = 2.01251 beta2 = 0.0 cphi = -.01528 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Cl- Na+ beta0 = .074561807 .0016556463 -470.78906 -1.8511413 beta1 = .27524069 .0047146279 -521.11763 -2.88036 beta2 = 0.0 cphi = .0015369337 -.0001562686 48.072548 .17467998 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 89Gre/Mol [FitPitzerNC_MX_NaCl.xls] Cl- Nd(OH)++ beta0 = -.055 beta1 = 1.6 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Nd(OH)2+ beta0 = -.616 beta1 = -.45 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Nd+++ beta0 = .5856 beta1 = 5.6 beta2 = 0.0 cphi = -.0166 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- NdCl++ beta0 = .593 beta1 = 3.15 beta2 = 0.0 cphi = -.006 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- NdCl2+ beta0 = .516 beta1 = 1.75 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- NH4+ beta0 = .052492062 .0010611499 -216.41278 -.97304135 beta1 = .18733929 .00109395 0.0 -.142555 beta2 = 0.0 cphi = -.0030743735 -1.762525e-5 7.3992248 .023071168 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 90Thi/Sim [FitPitzerNC_MX_NH4Cl.xls] Cl- Ni++ beta0 = .3499 beta1 = 1.53 beta2 = 0.0 cphi = -.00471 alpha1 = 2.0 alpha2 = 12.0 * Source: 87Rar (Table V) * Very similar to 73Pit/May, (.347925/1.581/0/-.00372292 * after conversion) Cl- Np++++ beta0 = 1.644 beta1 = 15.5 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 03Rai/Hes (Table I). Cl- NpO2+ beta0 = .1415 beta1 = .281 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 95Nec/Fan, Table 4 Cl- NpOH+++ beta0 = 1.0 beta1 = 7.856 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 03Rai/Hes (Table I). Cl- Pu(OH)++ beta0 = -.055 beta1 = 1.6 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Pu(OH)2+ beta0 = -.616 beta1 = -.45 beta2 = 0.0 cphi = .05 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- Pu+++ beta0 = .5856 beta1 = 5.6 beta2 = 0.0 cphi = -.0166 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- PuCl++ beta0 = .593 beta1 = 3.15 beta2 = 0.0 cphi = -.006 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- PuCl2+ beta0 = .516 beta1 = 1.75 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cl- PuO2+ beta0 = .1415 beta1 = .281 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 01Rai/Moo (Table 1), NpO2+ parameters applied here. Cl- Sr++ beta0 = .2834 beta1 = 1.6256 beta2 = 0.0 cphi = -.00089095 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] * Note: the second of two entries from 91Pit is used here. It * carries a smaller reported standard deviation (0.002 vs. 0.003 * in the fitted osmotic coefficient, while the concentration * range is very similar (3.8 vs. 4 molal). Cl- Th++++ beta0 = 1.092 beta1 = 13.7 beta2 = -160.0 cphi = -.112 alpha1 = 2.0 alpha2 = 12.0 * Source: 92Roy/Vog (Table II). Cl- U++++ beta0 = 1.644 beta1 = 15.5 beta2 = 0.0 cphi = .1 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Rai/Fel (Table 3). Cl- UO2++ beta0 = .4273 beta1 = 1.644 beta2 = 0.0 cphi = -.03686 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May (Table VI) Cl- UOH+++ beta0 = 1.0 beta1 = 7.856 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Rai/Fel (Table 3). Cl- Zn++ beta0 = .2602 beta1 = 1.6425 beta2 = 0.0 cphi = -.08798 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] ClO4- Co++ beta0 = .50409 beta1 = 1.96664 beta2 = 0.0 cphi = .01349 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) ClO4- Cs+ beta0 = -.1652 beta1 = -.15 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Kon/Nec (p. 571) ClO4- Cu++ beta0 = .48984 beta1 = 1.90361 beta2 = 0.0 cphi = .00839 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) ClO4- Fe+++ beta0 = 1.412 beta1 = 2.989 beta2 = 0.0 cphi = -.462 alpha1 = 2.0 alpha2 = 12.0 * Source: 95Mil/Yao, Table 3 ClO4- Gd+++ beta0 = .78 beta1 = 6.5333 beta2 = 0.0 cphi = .00539 alpha1 = 2.0 alpha2 = 12.0 * Source: 78Pit/Pet, Table III ClO4- H+ beta0 = .1747 beta1 = .2931 beta2 = 0.0 cphi = .00819 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table I ClO4- Mn++ beta0 = .50957 beta1 = 2.16209 beta2 = 0.0 cphi = .01144 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) ClO4- Na+ beta0 = .0554 beta1 = .2755 beta2 = 0.0 cphi = -.00118 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table I ClO4- Nd+++ beta0 = .7533 beta1 = 6.5333 beta2 = 0.0 cphi = .007313 alpha1 = 2.0 alpha2 = 12.0 * Source: 78Pit/Pet, Table III ClO4- Ni++ beta0 = .49285 beta1 = 1.98517 beta2 = 0.0 cphi = .01679 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) ClO4- Np++++ beta0 = 2.26 beta1 = 17.53 beta2 = 0.0 cphi = .0995 alpha1 = 2.0 alpha2 = 12.0 * Source: 03Rai/Hes (Table I). ClO4- NpO2+ beta0 = .257 beta1 = .18 beta2 = 0.0 cphi = .0081 alpha1 = 2.0 alpha2 = 12.0 * Source: 95Nec/Fan, Table 4 ClO4- NpOH+++ beta0 = 1.4 beta1 = 9.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 03Rai/Hes (Table I). ClO4- PuO2+ beta0 = .257 beta1 = .18 beta2 = 0.0 cphi = .0081 alpha1 = 2.0 alpha2 = 12.0 * Source: 01Rai/Moo (Table 1), same as NpO2+ parameters ClO4- PuO2++ beta0 = .62346 beta1 = 1.97357 beta2 = 0.0 cphi = .02084 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6); Original source:88Kim/Fre. ClO4- UO2++ beta0 = .62346 beta1 = 1.97357 beta2 = 0.0 cphi = .02084 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6); Original source:88Kim/Fre. ClO4- Zn++ beta0 = .506 beta1 = 1.797 beta2 = 0.0 cphi = .01132 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Cm(CO3)2- Na+ beta0 = -.24 beta1 = .224 beta2 = 0.0 cphi = .0284 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cm(CO3)3--- Na+ beta0 = .125 beta1 = 4.73 beta2 = 0.0 cphi = 7e-4 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Cm(CO3)4----- Na+ beta0 = 2.022 beta1 = 19.22 beta2 = 0.0 cphi = -.305 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1) Cm+++ H2PO4- beta0 = 0.0 beta1 = 0.0 beta2 = -92.9 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table I). Cm+++ SO4-- beta0 = 1.792 beta1 = 15.04 beta2 = -2500.0 cphi = .6 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) Co++ I- beta0 = .5213 beta1 = 1.6725 beta2 = 0.0 cphi = -.00467 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Co++ NO3- beta0 = .3119 beta1 = 1.6905 beta2 = 0.0 cphi = -.00762 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Co++ SO4-- beta0 = .2 beta1 = 2.7 beta2 = 0.0 cphi = -30.7 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May, Table I. CO3-- K+ beta0 = .1288 beta1 = 1.4333 beta2 = 0.0 cphi = .00049851 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] CO3-- Na+ beta0 = .036204809 -.023301655 1108.3761 11.198555 beta1 = 1.5120691 -.09989121 4412.512 44.58207 beta2 = 0.0 cphi = .0052 8.8817842e-16 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 93He/Mor [FitPitzerNC_MX_Na2CO3.xls] Cr(OH)4- Na+ beta0 = .045 beta1 = .31 beta2 = 0.0 cphi = -.003 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Rai/Hes, Table IV Cr+++ NO3- beta0 = .704 beta1 = 5.1847 beta2 = 0.0 cphi = -.05901 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VIII Cr2O2(OH)4-- Na+ beta0 = .41 beta1 = .7 beta2 = 0.0 cphi = -.03768 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Rai/Hes, Table IV Cr2O7-- K+ beta0 = -2.1239 beta1 = 6.3443 beta2 = 25.9183 cphi = 1.6682 alpha1 = 1.4 alpha2 = 12.0 * Source: 98Chr, Table 1 CrO4-- K+ beta0 = .0791 beta1 = 1.113 beta2 = 0.0 cphi = -.0012 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Chr/Iva, Table 3 * Similar to 73Pit/May (.0758/1.239/-.00078) CrO4-- Na+ beta0 = .0645 beta1 = 1.5974 beta2 = 0.0 cphi = .0094 alpha1 = 2.0 alpha2 = 12.0 * Source: 02Chr/Iva, Table 3 * Updated from 73Pit/May (.0938/1.3695/-.00216) Cs+ F- beta0 = .1306 beta1 = .257 beta2 = 0.0 cphi = -.0043 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) Cs+ I- beta0 = .0244 beta1 = .0262 beta2 = 0.0 cphi = -.00365 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) Cs+ NO3- beta0 = -.0758 beta1 = -.0669 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) Cs+ OH- beta0 = .15 beta1 = .3 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) Cs+ SO4-- beta0 = .0714 beta1 = 1.2008 beta2 = 0.0 cphi = .0029115 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 106; 25C values only) * [Some2-1Salts25C_TJW.xls] Cs+ TcO4- beta0 = -.1884 beta1 = -.1588 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Kon/Nec (p. 567) Cu++ HSO4- beta0 = .4755 beta1 = 2.428 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 93Bae/Rea, Table V, parameter set 11 Cu++ NO3- beta0 = .28124 beta1 = 1.72906 beta2 = 0.0 cphi = -.00842 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Cu++ SO4-- beta0 = .2358 beta1 = 2.485 beta2 = -47.35 cphi = -.0012 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May (Table I) F- K+ beta0 = .08089 beta1 = .2021 beta2 = 0.0 cphi = .00093 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) F- Na+ beta0 = .0215 beta1 = .2107 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) Fe++ SO4-- beta0 = .2568 beta1 = 3.063 beta2 = -42.0 cphi = .0209 alpha1 = 1.4 alpha2 = 12.0 * Source: 95Mil/Yao, Table 3 Gd+++ NO3- beta0 = .5173 beta1 = 5.1333 beta2 = 0.0 cphi = -.06543 alpha1 = 2.0 alpha2 = 12.0 * Source: 78Pit/Pet, Table II H+ HSO4- beta0 = .20908854 -.0087759196 1054.5361 5.9572826 beta1 = .44092166 -.0046316811 296.43746 2.3733258 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 94Hol/Mes [FitPitzerNC_MX_HHSO4.xls] H+ I- beta0 = .2211 beta1 = .4907 beta2 = 0.0 cphi = .00482 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) H+ NO3- beta0 = .12558522 -.009950899 560.12018 4.9160338 beta1 = .28778174 .0013396 2.71242e-7 1.58606e-9 beta2 = 0.0 cphi = -.005596266 .000110405 -6.5763751 -.057719188 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 94Fel/Sch [FitPitzerNC_MX_H_HNO3.xls] H+ SO4-- beta0 = .098619248 .063677657 -6703.4444 -41.686178 beta1 = 0.0 beta2 = 0.0 cphi = .059300346 .020217482 -3029.5483 -16.071998 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 87Pab/Pit [FitPitzerNC_MX_H2SO4.xls] H+ Th(SO4)3-- beta0 = .84 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). H2PO4- Na+ beta0 = -.0533 beta1 = .0396 beta2 = 0.0 cphi = .00795 alpha1 = 2.0 alpha2 = 12.0 * Source: 95Rai/Fel (Table IV) H2PO4- Nd+++ beta0 = 0.0 beta1 = 0.0 beta2 = -92.9 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table I). H2PO4- Pu+++ beta0 = 0.0 beta1 = 0.0 beta2 = -92.9 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table I). HCO3- K+ beta0 = -.0107 beta1 = .0478 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) HCO3- Mg++ beta0 = .033 beta1 = .8498 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] HCO3- Na+ beta0 = .028002055 -.01445932 682.88598 6.8995857 beta1 = .044005226 -.02446734 1129.3892 11.410859 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 93He/Mor [FitPitzerNC_MX_NaHCO3.xls] HCO3- NH4+ beta0 = -.038 beta1 = .07 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) HPO4-- K+ beta0 = .0248 beta1 = 1.2743 beta2 = 0.0 cphi = .016387 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] HPO4-- Na+ beta0 = -.0583 beta1 = 1.4655 beta2 = 0.0 cphi = .02938 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] HSO4- K+ beta0 = -3e-4 beta1 = .1735 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) HSO4- Mg++ beta0 = .4746 beta1 = 1.7288 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] HSO4- Na+ beta0 = .073434873 -.00082123205 52.560601 .4208086 beta1 = .2999425 -.037391185 4698.1174 26.847469 beta2 = 0.0 cphi = -.00462067 6.82142e-6 -5.8207661e-11 -2.2737368e-13 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 94Hol/Mes [FitPitzerNC_MX_NaHSO4.xls] HSO4- Th++++ beta0 = 1.44 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). I- K+ beta0 = .0746 beta1 = .2517 beta2 = 0.0 cphi = -.00414 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) I- Li+ beta0 = .2104 beta1 = .373 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) I- Mg++ beta0 = .4902 beta1 = 1.8041 beta2 = 0.0 cphi = .0079337 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] I- Na+ beta0 = .1195 beta1 = .3439 beta2 = 0.0 cphi = .0018 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) I- NH4+ beta0 = .057 beta1 = .3157 beta2 = 0.0 cphi = -.00308 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) I- Sr++ beta0 = .4013 beta1 = 1.86 beta2 = 0.0 cphi = .002657 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] I- Zn++ beta0 = .4821 beta1 = 1.9455 beta2 = 0.0 cphi = -.01427 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] K+ NO3- beta0 = -.0816 beta1 = .0494 beta2 = 0.0 cphi = .0066 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) K+ NpO2(CO3)2--- beta0 = .48 beta1 = 4.4 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) K+ NpO2(CO3)3----- beta0 = 2.34 beta1 = 22.7 beta2 = -96.0 cphi = -.22 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) K+ NpO2CO3- beta0 = .1 beta1 = .34 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) K+ OH- beta0 = .1298 beta1 = .32 beta2 = 0.0 cphi = .0041 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) K+ PO4--- beta0 = .3729 beta1 = 3.972 beta2 = 0.0 cphi = -.08679 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VIII K+ SO4-- beta0 = .055535805 .0082690668 -1418.43 -6.7472885 beta1 = .7963847 .023579324 2067.1259 2.3283064e-10 beta2 = 0.0 cphi = -.0188 -2.6645353e-15 0.0 9.094947e-13 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 89Gre/Mol [FitPitzerNC_MX_K2SO4.xls] K+ TcO4- beta0 = -.0578 beta1 = .006 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Nec/Kon (Table IV) K+ Th(SO4)3-- beta0 = .9 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). Li+ NO3- beta0 = .142 beta1 = .278 beta2 = 0.0 cphi = -.00551 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) Li+ OH- beta0 = .015 beta1 = .14 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 100; 25C values only) Li+ SO4-- beta0 = .1363 beta1 = 1.2705 beta2 = 0.0 cphi = -.0039934 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 106; 25C values only) * [Some2-1Salts25C_TJW.xls] Mg++ NO3- beta0 = .306728 beta1 = 1.257451 beta2 = 0.0 cphi = -.00332923 alpha1 = 1.55 alpha2 = 12.0 * Source: 04Rar/Wij * [FitPitzerNC_MX_Mg(NO3)2_CFJC.xls] Mg++ SO4-- beta0 = .22281783 .047337902 -5688.1918 -32.84014 beta1 = 3.377125 .21792122 -23183.968 -139.33507 beta2 = -35.258755 -22.832253 2170386.1 13998.256 cphi = .024365042 -.015634 1894.8378 10.84462 alpha1 = 1.4 alpha2 = 12.0 * Source: refit of 87Pab/Pit [FitPitzerNC_MX_MgSO4.xls] Mg++ TcO4- beta0 = .3138 beta1 = 1.84 beta2 = 0.0 cphi = .0114 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Nec/Kon(1) (Table IV) Mn++ SO4-- beta0 = .201 beta1 = 2.98 beta2 = -40.0 cphi = .0182 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May (Table I); recommended Beta(2) value * of -40.0 by 74Pit/May. MoO4-- Na+ beta0 = .116 beta1 = 2.287 beta2 = 0.0 cphi = .006 alpha1 = 2.0 alpha2 = 12.0 * Source: 92Gra/Mul, p. 75 Na+ Nd(CO3)2- beta0 = -.24 beta1 = .224 beta2 = 0.0 cphi = .0284 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Na+ Nd(CO3)3--- beta0 = .125 beta1 = 4.73 beta2 = 0.0 cphi = 7e-4 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Na+ Nd(CO3)4----- beta0 = 2.022 beta1 = 19.22 beta2 = 0.0 cphi = -.305 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1) Na+ NO3- beta0 = -.0012933118 .0025408353 -482.73042 -2.2101577 beta1 = .14130149 .01806287 -2759.3593 -13.352736 beta2 = 0.0 cphi = .00032051115 -.00026378777 46.954236 .22438677 alpha1 = 1.43 alpha2 = 12.0 * Source: Wijesinghe and Rard (2005); * [FitPitzerNC_MX_NaNO3_CFJC.xls] Na+ NpO2(CO3)2--- beta0 = .48 beta1 = 4.4 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) Na+ NpO2(CO3)3----- beta0 = 1.8 beta1 = 22.7 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) Na+ NpO2CO3- beta0 = .1 beta1 = .34 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Mah/Nov (Table 5) Na+ OH- beta0 = .088344391 .0074332516 -1197.8457 -6.1098303 beta1 = .24442118 -.01157887 1627.025 9.482505 beta2 = 0.0 cphi = .0039994368 -.00047566691 88.247551 .40687629 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 93He/Mor [FitPitzerNC_MX_NaOH.xls] Na+ PO4--- beta0 = .1781 beta1 = 3.8513 beta2 = 0.0 cphi = -.051538 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VIII Na+ Pu(CO3)2- beta0 = -.24 beta1 = .224 beta2 = 0.0 cphi = .0284 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Na+ Pu(CO3)3--- beta0 = .125 beta1 = 4.73 beta2 = 0.0 cphi = 7e-4 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1). Na+ Pu(CO3)4----- beta0 = 2.022 beta1 = 19.22 beta2 = 0.0 cphi = -.305 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table 1) Na+ PuO2(CO3)2-- beta0 = .212 beta1 = 2.5 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6) Na+ PuO2(CO3)3---- beta0 = 1.25 beta1 = 11.6 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6) Na+ SO4-- beta0 = .012059637 .011972416 -2189.4262 -10.144768 beta1 = 1.1153776 .089122337 -12744.235 -67.193449 beta2 = 0.0 cphi = .006571254 -.0016418459 338.74937 1.4813389 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 89Gre/Mol [FitPitzerNC_MX_Na2SO4.xls] Na+ TcO4- beta0 = .01111 beta1 = .1595 beta2 = 0.0 cphi = .00236 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Nec/Kon(1) (Table IV) Na+ Th(CO3)5------ beta0 = 1.31 beta1 = 30.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). Na+ Th(SO4)3-- beta0 = .12 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). Na+ UO2(CO3)2-- beta0 = .212 beta1 = 2.5 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6) Na+ UO2(CO3)3---- beta0 = 1.25 beta1 = 11.6 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 97Pas/Czer (Table 6) Nd+++ SO4-- beta0 = 1.792 beta1 = 15.04 beta2 = -2500.0 cphi = .6 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) NH4+ NO3- beta0 = -.0154 beta1 = .112 beta2 = 0.0 cphi = -3e-5 alpha1 = 2.0 alpha2 = 12.0 * Source: 91Pit (p. 101; 25C values only) NH4+ SO4-- beta0 = .039167288 -.004474195 313.41435 2.5150402 beta1 = .66284676 -.42221788 37708.792 255.81418 beta2 = 0.0 cphi = -.00075709106 .0012064688 -114.01879 -.75621027 alpha1 = 2.0 alpha2 = 12.0 * Source: refit of 96Cle/Mil [ConPitzerNC_MX_(NH4)2SO4.xls] Ni++ NO3- beta0 = .30978 beta1 = 2.10644 beta2 = 0.0 cphi = -.00394 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) Ni++ SO4-- beta0 = .1702 beta1 = 2.907 beta2 = -40.06 cphi = .0366 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May (Table I) NO3- Sr++ beta0 = .1346 beta1 = 1.38 beta2 = 0.0 cphi = -.019925 alpha1 = 2.0 alpha2 = 12.0 * Source: Calculated from data in 91Pit (p. 105; 25C values only) * [Some2-1Salts25C_TJW.xls] NO3- Th++++ beta0 = .96625 beta1 = 11.3875 beta2 = 0.0 cphi = -.1846 alpha1 = 2.0 alpha2 = 12.0 * Source: 78Pit/May (Table IX) NO3- UO2++ beta0 = .47803 beta1 = 1.5953 beta2 = 0.0 cphi = -.03971 alpha1 = 2.0 alpha2 = 12.0 * Source: 88Kim/Fre (Table III) NO3- Zn++ beta0 = .3481 beta1 = 1.6913 beta2 = 0.0 cphi = -.01567 alpha1 = 2.0 alpha2 = 12.0 * Source: 73Pit/May, Table VI; converted in * [Pitzer Conversions.xls] Pu+++ SO4-- beta0 = 1.792 beta1 = 15.04 beta2 = -2500.0 cphi = .6 alpha1 = 2.0 alpha2 = 12.0 * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) SO4-- Th++++ beta0 = 1.56 beta1 = 0.0 beta2 = 0.0 cphi = 0.0 alpha1 = 2.0 alpha2 = 12.0 * Source: 99Fel/Rai (Table III). SO4-- UO2++ beta0 = .322 beta1 = 1.827 beta2 = -40.0 cphi = -.0176 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May, Table I; recommended Beta(2) value * of -40.0 by 74Pit/May SO4-- Zn++ beta0 = .1949 beta1 = 2.883 beta2 = -32.81 cphi = .029 alpha1 = 1.4 alpha2 = 12.0 * Source: 74Pit/May (Table I) -end- end of beta set, begin with theta set of 2nd virial coefficients AlO2- NO3- theta = .038 * Source: 94Fel/Rus AlO2- OH- theta = .014 * Source: 94Fel/Rus Am+++ Ca++ theta = .2 * Source: 98Fan/Kim (Table 1). Am+++ Na+ theta = .1 * Source: 98Fan/Kim (Table 1). AmCl++ Ca++ theta = -.014 * Source: 98Fan/Kim (Table 1). AmCl2+ Ca++ theta = -.196 * Source: 98Fan/Kim (Table 1). B(OH)4- Cl- theta = -.065 * Source: 86Fel/Wea(Table 4) B(OH)4- SO4-- theta = -.012 * Source: 86Fel/Wea(Table 4) B3O3(OH)4- Cl- theta = .12 * Source: 86Fel/Wea(Table 4) B3O3(OH)4- HCO3- theta = -.1 * Source: 86Fel/Wea(Table 4) B3O3(OH)4- SO4-- theta = .1 * Source: 86Fel/Wea(Table 4) B4O5(OH)4-- Cl- theta = .074 * Source: 86Fel/Wea(Table 4) B4O5(OH)4-- HCO3- theta = -.087 * Source: 86Fel/Wea(Table 4) B4O5(OH)4-- SO4-- theta = .12 * Source: 86Fel/Wea(Table 4) Ba++ H+ theta = .0991 * Source: 88Kim/Fre(2) (Table IV) Br- Cr2O7-- theta = -.05 * Source: 98Chr, Table 3 Br- OH- theta = -.065 * Source: 91Pit (p. 118; 25C value) Ca++ Cm+++ theta = .2 * Source: 98Fan/Kim (Table 1). Ca++ CmCl++ theta = -.014 * Source: 98Fan/Kim (Table 1). Ca++ CmCl2+ theta = -.196 * Source: 98Fan/Kim (Table 1). Ca++ Co++ theta = .1722 * Source: 88Kim/Fre(2) (Table IV) Ca++ H+ theta = .092 * Source: 91Pit (p. 118; 25C value) Ca++ K+ theta = .1156 1.4210855e-14 9.3132258e-10 * Source: refit of 89Gre/Mol [FitPitzerNC_MM_K_Ca.xls] Ca++ Mg++ theta = .007 * Source: 91Pit (p. 118; 25C value) Ca++ Na+ theta = .05 0.0 1.8626452e-9 7.2759576e-12 * Source: refit of 89Gre/Mol [FitPitzerNC_MM_Na_Ca.xls] Ca++ Nd+++ theta = .2 * Source: 98Fan/Kim (Table 1). Ca++ NdCl++ theta = -.014 * Source: 98Fan/Kim (Table 1). Ca++ NdCl2+ theta = -.196 * Source: 98Fan/Kim (Table 1). Ca++ Pu+++ theta = .2 * Source: 98Fan/Kim (Table 1). Ca++ PuCl++ theta = -.014 * Source: 98Fan/Kim (Table 1). Ca++ PuCl2+ theta = -.196 * Source: 98Fan/Kim (Table 1). Cl- ClO4- theta = .0341 * Source: 97Kon/Nec (Table I)) Cl- CO3-- theta = -.092 * Source: 82pei/pit Cl- Cr2O7-- theta = .1 * Source: 98Chr, Table 3 Cl- CrO4-- theta = .02 * Source: 02Chr/Iva, p. 992 Cl- HCO3- theta = .0359 * Source: 82pei/pit Cl- HSO4- theta = -.006 * Source: 91Pit (p. 118; 25C value) Cl- MoO4-- theta = .035 * Source: 92Gra/Mul, p.75 Cl- NO3- theta = .016 * Source: 91Pit (p. 116; 25C value) Cl- NpO2(CO3)2--- theta = -.26 * Source: 99Fel/Rai (Table VI) and 95Fan/Nec (Table 3) Cl- NpO2(CO3)3----- theta = -.26 * Source: 99Fel/Rai (Table VI) and 95Fan/Nec (Table 3) Cl- NpO2(OH)2- theta = -.24 * Source: 99Fel/Rai (Table VI) and 95Fan/Nec (Table 3) Cl- NpO2CO3- theta = -.21 * Source: 99Fel/Rai (Table VI) and 95Fan/Nec (Table 3) Cl- OH- theta = -.05 * Source: 87Pab/Pit Cl- SO4-- theta = .07032788 -.002332227 182.51346 1.3257306 * Source: refit of 89Gre/Mol [FitPitzerNC_XX_Cl_SO4.xls] Cl- TcO4- theta = .067 * Source: 98Nec/Kon(1) (Table IV) ClO4- CO3-- theta = .07 * Source: 99Kon/Kon (Table 4; 25C value) ClO4- HCO3- theta = .081 * Source: 99Kon/Kon (Table 4; 25C value) ClO4- OH- theta = -.032 * Source: 99Kon/Kon (Table 4; 25C value) ClO4- SO4-- theta = .02 * Source: 95Rai/Fel (Table IV) ClO4- Th(CO3)5------ theta = 5.5 * Source: 97Fel/Rai (Table I) Cm+++ Na+ theta = .1 * Source: 98Fan/Kim (Table 1). Co++ H+ theta = .0829 * Source: 88Kim/Fre(2) (Table IV) Co++ K+ theta = .0559 * Source: 91Sar/Ana, Table II Co++ Na+ theta = .0382 * Source: 88Kim/Fre(2) (Table IV) CO3-- HCO3- theta = -.04 * Source: 91Pit (p. 118; 25C value) CO3-- NpO2(CO3)3----- theta = -1.9 * Source: 98Mah/Nov (Table 5) CO3-- OH- theta = .1 * Source: 91Pit (p. 118; 25C value) CO3-- SO4-- theta = .02 * Source: 91Pit (p. 118; 25C value) Cr(OH)4- OH- theta = .014 * Source: 02Rai/Hes, p. 359. Cr+++ K+ theta = -.07 * Source: 03Chr, p. 916. Cs+ H+ theta = -.044 * Source: 91Pit (p. 116; 25C value) Cs+ Li+ theta = -.1242 * Source: 91Pit (p. 118; 25C value) Cs+ Mg++ theta = -.078 * Source: 98Nec/Kon(2) (Table 2) Cs+ Na+ theta = -.03886 * Source: 98Nec/Kon(2) (Table 2) Cu++ H+ theta = .084 * Source: 93Bae/Rea, Table V, parameter set 11. Cu++ K+ theta = -.16 * Source: 99Chr, Table 4 Cu++ Na+ theta = .037 * Source: 88Kim/Fre(2) (Table IV) Gd+++ H+ theta = .07 * Source: 00Roy/Gre (Table III) H+ K+ theta = .005 * Source: 91Pit (p. 118; 25C value) H+ Li+ theta = .015 * Source: 91Pit (p. 116; 25C value) H+ Mg++ theta = .1 * Source: 91Pit (p. 118; 25C value) H+ Na+ theta = .036 * Source: 91Pit (p. 118; 25C value) H+ NH4+ theta = -.019 * Source: 91Pit (p. 116; 25C value) H+ Ni++ theta = .069 * Source: 00Roy/Cof, Table 2 H+ Sr++ theta = .0642 * Source: 91Pit (p. 118; 25C value) H+ Th++++ theta = .6 * Source: 92Roy/Vog (Table II) H+ UO2++ theta = .1377 * Source: 88Kim/Fre(2) (Table IV) HCO3- SO4-- theta = .01 * Source: 91Pit (p. 118; 25C value) HSO4- SO4-- theta = -.11684249 .015402823 -3090.8334 -14.002041 * Source: refit of 94Hol/Mes [FitPitzerNC_XX_HSO4_SO4.xls] K+ Li+ theta = -.0563 * Source: 91Pit (p. 118; 25C value) K+ Na+ theta = -.0032034932 -2.6645353e-15 14.021314 9.094947e-13 * Source: refit of 89Gre/Mol [FitPitzerNC_MM_Na_K.xls] Li+ Na+ theta = .0029 * Source: 91Pit (p. 118; 25C value) Mg++ Na+ theta = .07 * Source: 87Pab/Pit Mg++ Th++++ theta = .6 * Source: 97Rai/Fel (Table 3) Mn++ Na+ theta = .0907 * Source: 88Kim/Fre(2) (Table IV) Na+ Nd+++ theta = .1 * Source: 98Fan/Kim (Table 1). Na+ Pu+++ theta = .1 * Source: 98Fan/Kim (Table 1). Na+ PuO2++ theta = .0231 * Source: 97Pas/Cze (Table 6). Na+ Th++++ theta = .42 * Source: 97Rai/Fel (Table 3) Na+ UO2++ theta = .0231 * Source: 88Kim/Fre(2) (Table IV) * Also adopted by 98Fan/Kim (Table 1). OH- SO4-- theta = -.013 * Source: 87Pab/Pit SO4-- TcO4- theta = .179 * Source: 98Nec/Kon(1) (Table IV) -end- end of theta set, begin with lambda set Al+++ O2(aq) lambda = .3095 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Am(OH)3(aq) Cl- lambda = -.2 * Source: 98Fan/Kim (Table 1). Am(OH)3(aq) Na+ lambda = -.2 * Source: 98Fan/Kim (Table 1). Ba++ O2(aq) lambda = .285 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Br- O2(aq) lambda = -.0347 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Ca++ CO2(aq) lambda = .23088047 -.0025364716 554.02998 2.3615659 * Source: 90Cor/dePab * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] Ca++ O2(aq) lambda = .2497 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] CaCl2(aq) CaCl2(aq) lambda = 3.7093994 .019903147 5485.6174 -1.01905e-10 * Source: 98ste/fel (Model 3) * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] Cl- Cm(OH)3(aq) lambda = -.2 * Source: 98Fan/Kim (Table 1). Cl- Nd(OH)3(aq) lambda = -.2 * Source: 98Fan/Kim (Table 1). Cl- NpO2OH(aq) lambda = -.19 * Source: 95Fan/Nec (Table 3) Cl- Pu(OH)3(aq) lambda = -.2 * Source: 98Fan/Kim (Table 1). Cl- SiO2(aq) lambda = .142309 -.00321903 167.356 1.50701 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. Cl- Th(SO4)2(aq) lambda = .29 * Source: 99Fel/Rai (Table III) ClO4- CO2(aq) lambda = -.07 * Source: 99Kon/Kon (Table 4; 25C value) ClO4- PuO2CO3(aq) lambda = .05 * Source: 97Pas/Czer (Table 6) ClO4- UO2CO3(aq) lambda = .05 * Source: 97Pas/Czer (Table 6) Cm(OH)3(aq) Na+ lambda = -.2 * Source: 98Fan/Kim (Table 1). CO2(aq) CO2(aq) lambda = -.011485622 -.0068001275 1172.9911 5.6247001 * Source: 90Cor/dePab CO2(aq) K+ lambda = .11544024 -.0012682358 277.01499 1.180783 * Source: Same as CO2(aq)-Na+; 90Cor/dePab * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] CO2(aq) Mg++ lambda = .23088047 -.0025364716 554.02998 2.3615659 * Source: 90Cor/dePab * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] CO2(aq) Na+ lambda = .11544024 -.0012682358 277.01499 1.180783 * Source: 90Cor/dePab * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] CO2(aq) SO4-- lambda = .093855057 -.0018332633 640.65164 2.1962946 * Source: 93Rum/Mau * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] CO3-- O2(aq) lambda = .09648925 -3.034302e-13 -277.074 2.030064e-10 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] H+ H3PO4(aq) lambda = .29 * Source: 95Rai/Fel (Table IV) H+ O2(aq) lambda = .035284639 1.21206e-13 81.45 -8.09461e-11 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] H2PO4- H3PO4(aq) lambda = -.4 * Source: 95Rai/Fel (Table IV) H3PO4(aq) H3PO4(aq) lambda = .0503 * Source: 95Rai/Fel (Table IV) HCO3- O2(aq) lambda = .0854 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] HSO4- Th(SO4)2(aq) lambda = .68 * Source: 99Fel/Rai (Table III) I- O2(aq) lambda = -.0744 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] K+ O2(aq) lambda = .151915 -1.14341e-12 199.431 7.64677e-10 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Li+ O2(aq) lambda = .149 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Mg++ O2(aq) lambda = .229806 3.23403e-13 305.513 -2.15815e-10 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Mg++ SiO2(aq) lambda = .082109605 -.0018133 -3.83318e-9 -2.32691e-11 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. Na+ Nd(OH)3(aq) lambda = -.2 * Source: 98Fan/Kim (Table 1). Na+ O2(aq) lambda = .160236 .0018462 72.8644 -.616311 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Na+ Pu(OH)3(aq) lambda = -.2 * Source: 98Fan/Kim (Table 1). Na+ PuO2CO3(aq) lambda = .05 * Source: 97Pas/Czer (Table 6) Na+ SiO2(aq) lambda = -.0788994 .000118667 -1.43923e-7 -8.63577e-10 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. Na+ UO2CO3(aq) lambda = .05 * Source: 97Pas/Czer (Table 6) NH4+ O2(aq) lambda = .0751 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] NO3- O2(aq) lambda = -.0377 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] NO3- SiO2(aq) lambda = .134079 -.0502191 6301.5 35.5262 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. O2(aq) OH- lambda = .05222539 4.101025e-13 15.571 -2.740323e-10 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] O2(aq) SO4-- lambda = .087774406 -1.9872766e-12 -274.085 1.3290659e-9 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] SiO2(aq) SO4-- lambda = .07759934 .00055333 1.55517e-7 9.33172e-10 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. -end- end of lambda set, begin with psi set Al+++ Cl- K+ psi = -.06 * Source: 01Chr.2, Table 4 Al+++ Cl- Mg++ psi = -.024 * Source: 01Chr.2, Table 4 AlO2- Na+ NO3- psi = .0066 * Source: 94Fel/Rus AlO2- Na+ OH- psi = -.0048 * Source: 94Fel/Rus B(OH)4- Cl- Na+ psi = -.0073 * Source: 86Fel/Wea (Table 4) B3O3(OH)4- Cl- Na+ psi = -.024 * Source: 86Fel/Wea (Table 4) B4O5(OH)4-- Cl- Na+ psi = .026 * Source: 86Fel/Wea (Table 4) Ba++ Cl- H+ psi = -.0081 * Source: 88Kim/Fre(2) Table IV Br- Cr2O7-- K+ psi = -.7 * Source: 98Chr, Table 3 Br- H+ Ni++ psi = -.06 * Source: 00Roy/Cof, Table 2 Br- K+ O2(aq) psi = -.00541 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Br- Na+ O2(aq) psi = -.00909 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Ca++ Cl- Co++ psi = -.0332 * Source: 88Kim/Fre(2) Table IV Ca++ Cl- K+ psi = -.043188975 3.5527137e-15 -27.077051 -3.6379788e-12 * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_K_Ca_Cl.xls] Ca++ Cl- Na+ psi = -.003 -6.6613382e-16 0.0 1.1368684e-13 * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_K_Ca_Cl.xls] Ca++ Cl- O2(aq) psi = -.0169 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Ca++ Cl- SO4-- psi = -.018 1.7763568e-15 -6.9849193e-10 -2.7284841e-12 * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_Ca_Cl_SO4.xls] Ca++ Cl- TcO4- psi = -.033 * Source: 98Nec/Kon(1) (Table IV) Ca++ ClO4- Na+ psi = -.02 * Source: 99Kon/Kon (Table 4) Ca++ Na+ SO4-- psi = -.012 -2.6645353e-15 0.0 4.5474735e-13 * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_Ca_SO4.xls] Cl- ClO4- Cs+ psi = .0023 * Source: 97Kon/Nec (p. 571) Cl- ClO4- Na+ psi = -.0057 * Source: 98Nec/Kon(1) (Table IV) Cl- Co++ H+ psi = .0075 * Source: 88Kim/Fre(2) Table IV Cl- Co++ K+ psi = -.0315 * Source: 91Sar/Ana, Table II Cl- Co++ Na+ psi = -.0056 * Source: 88Kim/Fre(2) Table IV Cl- CO2(aq) Na+ psi = -.0075693833 6.0528634e-6 * Source: 90Cor/dePab * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] Cl- CO3-- Na+ psi = .016 * Source: 99kon/kon Cl- Cr+++ K+ psi = -.01 * Source: 03Chr, p. 916. Cl- Cr+++ Na+ psi = .01 * Source: 03Chr, p. 916. Cl- Cr2O7-- K+ psi = -.7 * Source: 98Chr, Table 3 Cl- CrO4-- K+ psi = .035 * Source: 02Chr/Iva, p. 993 Cl- CrO4-- Na+ psi = -.004 * Source: 02Chr/Iva, p. 992 Cl- Cs+ K+ psi = -.0013 * Source: 98Nec/Kon(2) (Table 2) Cl- Cs+ Mg++ psi = -.044 * Source: 98Nec/Kon(2) (Table 2) Cl- Cs+ Na+ psi = -.00135 * Source: 98Nec/Kon(2) (Table 2) Cl- Cs+ TcO4- psi = -.0011 * Source: 97Kon/Nec (p. 567) Cl- Cu++ K+ psi = -.001 * Source: 99Chr, Table 4 Cl- Cu++ Na+ psi = -.0129 * Source: 88Kim/Fre(2), Table IV Cl- Cu++ SO4-- psi = .01 * Source: 00Chr, Table 4 Cl- Gd+++ H+ psi = .14 * Source: 00Roy/Gre (Table III) Cl- H+ Mg++ psi = -.011 * Source: 84Har/Mol/Wea as quoted in 03Alt/Met, Table 1 Cl- H+ Ni++ psi = .0044 * Source: 88Kim/Fre(2) Table IV Cl- H+ O2(aq) psi = -.0077 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Cl- H+ Th++++ psi = .37 * Source: 92Roy/Vog (Table II) Cl- HCO3- Na+ psi = -.0143 * Source: 82pei/pit Cl- K+ Mg++ psi = -.022 0.0 -14.27 * Source: conversion of 87Pab/Pit data to 25C-centric form * [Pabalan_icf_TJW.xls] Cl- K+ Na+ psi = -.0036914943 6.6613382e-16 -5.1021292 -3.4106051e-13 * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_K_Cl.xls] Cl- K+ Ni++ psi = -.031 * Source: 99Christov, Table 4 Cl- K+ O2(aq) psi = -.0211 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Cl- K+ SO4-- psi = -.0016152312 .00028469833 37.561961 2.8990144e-12 * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_K_Cl_SO4.xls] Cl- K+ TcO4- psi = -.011 * Source: 98Nec/Kon(1) (Table IV) Cl- Mg++ MgOH+ psi = .028 * Source: 84Har/Mol/Wea as quoted in 03Alt/Met, Table 1 Cl- Mg++ Na+ psi = -.012 0.0 -9.51 * Source: conversion of 87Pab/Pit data to 25C-centric form * [Pabalan_icf_TJW.xls] Cl- Mg++ SiO2(aq) psi = -.051469246 .000594133 1.49594e-8 8.98686e-11 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. Cl- Mg++ SO4-- psi = -.00796 0.0 32.63 * Source: conversion of 87Pab/Pit data to 25C-centric form * [Pabalan_icf_TJW.xls] Cl- Mg++ TcO4- psi = -.0115 * Source: 98Nec/Kon(1) (Table IV) Cl- Mg++ Th++++ psi = .21 * Source: 97Rai/Fel (Table 3) Cl- Mn++ Na+ psi = -.019 * Source: 88Kim/Fre(2) Table IV Cl- MoO4-- Na+ psi = .0032 * Source: 92Gra/Mul, p.75 Cl- Na+ NO3- psi = -.006 * Source: 91Pit (Table 16, p. 116) Cl- Na+ O2(aq) psi = -.009186651 -4.879586e-14 -2.739 3.2599209e-11 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Cl- Na+ OH- psi = -.00601 0.0 -9.93 * Source: conversion of 87Pab/Pit data to 25C-centric form * [Pabalan_icf_TJW.xls] Cl- Na+ SiO2(aq) psi = -8.47766e-15 -2e-4 -1.84314e-8 -1.10633e-10 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. Cl- Na+ SO4-- psi = -.0090885495 .00094610605 -78.614152 -.55199914 * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_Na_Cl_SO4.xls] Cl- Na+ TcO4- psi = -.0085 * Source: 97Kon/Nec (Table I) Cl- Na+ Th++++ psi = .21 * Source: 97Rai/Fel(1) (Table 3) ClO4- Cs+ Na+ psi = .0026 * Source: 97Kon/Nec Table I ClO4- H+ Na+ psi = -.016 * Source: 01Rai/Moo (Table 1) ClO4- H+ UO2++ psi = -.0319 * Source: 88Kim/Fre(2) Table IV ClO4- HCO3- Na+ psi = -.019 * Source: 99Kon/Kon (Table 4) ClO4- Na+ PuO2++ psi = -.0437 * Source: 97Pas/Cze (Table 6) ClO4- Na+ SO4-- psi = .0014 * Source: 95Rai/Fel (Table IV) ClO4- Na+ UO2++ psi = -.0437 * Source 88Kim/Fre(2) CO2(aq) Na+ SO4-- psi = -.0105 * Source: 93Rum/Mau * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] CO3-- Na+ O2(aq) psi = -.0181 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Cr(OH)4- Na+ OH- psi = -.0048 * Source: 02Rai/Hes, Table IV Cr2O7-- K+ SO4-- psi = -.7 * Source: 98Chr, Table 3 Cs+ K+ SO4-- psi = -.0042 * Source: 98Nec/Kon(2) (Table 2) Cs+ Mg++ SO4-- psi = -.08 * Source: 98Nec/Kon(2) (Table 2) Cs+ Na+ SO4-- psi = .0023 * Source: 98Nec/Kon(2) (Table 2) Cs+ SO4-- TcO4- psi = .024 * Source: 98Nec/Kon(2) (Table 3) Cu++ H+ HSO4- psi = -.019 * Source: 93Bae/Rea, Table V, parameter set 11 Cu++ K+ SO4-- psi = .06 * Source: 99Chr, Table 4 Cu++ Na+ SO4-- psi = -.0235 * Source: 00Chr, Table 4 H+ HSO4- Na+ psi = -.0129 * Source: 95Rai/Fel (Table IV) H+ HSO4- SO4-- psi = .02781 * Source: 93Bae/Rea, Table I. (same as 93Hov/Pit). H+ NO3- SiO2(aq) psi = -.0033 * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * Comment: refit valid to 100C. H3PO4(aq) H3PO4(aq) H3PO4(aq) psi = .0109 * Source: 95Rai/Fel (Table IV) HSO4- Na+ SO4-- psi = .014365266 -.0012552355 258.08401 1.1644371 * Source: refit of 94Hol/Mes [FitPitzerNC_MXX_Na_HSO4_SO4.xls] K+ Na+ SO4-- psi = .0073210107 .00060667864 -71.609081 -.39415632 * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_K_SO4.xls] K+ Ni++ SO4-- psi = -.069 * Source: 99Christov, Table 4 K+ NO3- O2(aq) psi = -.0281 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] K+ O2(aq) OH- psi = -.007064119 4.509846e-5 -15.075043 -.045207198 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] K+ SO4-- TcO4- psi = .002 * Source: 98Nec/Kon(1) (Table IV) Mg++ Na+ TcO4- psi = -.02 * Source: 98Nec/Kon(1) (Table IV) Mg++ SO4-- TcO4- psi = -.03 * Source: 98Nec/Kon(1) (Table IV) Na+ Ni++ SO4-- psi = -.015 * Source: 02Chr(2), Table 4 Na+ NO3- O2(aq) psi = -.012 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Na+ O2(aq) OH- psi = -.0125 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Na+ O2(aq) SO4-- psi = -.046 * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] Na+ OH- SO4-- psi = -.0091 0.0 -11.69 * Source: conversion of 87Pab/Pit data to 25C-centric form * [Pabalan_icf_TJW.xls] Na+ SO4-- TcO4- psi = -.003 * Source: 98Nec/Kon(1) (Table IV) -end- end of psi set * * data0.ypf.R2 * PITZER THERMODYNAMIC DATABASE INCLUDING ACTINIDES AND TRANSITION METALS * (09/28/2006) * * This database file represents a combination of the Pitzer parameters for * major cations and anions found in data0.ypf (renamed data0.ypf.R0)(DTN: * SN0302T0510102.002) and added Pitzer parameters for actinide and transition * metal species. However, the listed solid and aqueous species in this * data0.ypf.R2 database are somewhat different from those in data0.ypf.R0. * Some log K values for solids and aqueous species were actually taken from * the data0.ymp.R4 database source (DTN: SN0410T0510404.002 ) or its updated * version data0.ymp.R5 (DTN: MO0608SPAYMPR5.000), but log K data for some solids * and aqueous species were obtained from other sources in so far as to maintain * consistency with the newly-acquired Pitzer parameters. Also, additional log K * data for some solids was estimated based on the agreement between model * predictions and reported solubility data. Documentation of this database can * be found in ANL-WIS-GS-000001 and ANL-EBS-MD-000045. This version supersedes * the preliminary version data0.ypf.R2 (DTN: MO0608SPAYPFR2.000). Since this * database incorporates data from data0.ypf.R0(DTN: SN0302T0510102.002), * calculations using data valid to elevated temperatures are possible. However, * the user must be aware of the database limitations regarding the valid range * of temperatures and pressures as well as ionic strength for the Pitzer * parameters assigned to the species in this database. Therefore, the user * must be familiar with these limitations and should consult the reports * associated with the database development and/or relevant sources for these * parameters. Use of these parameters outside their respective ranges of * validity is inadvisable and is not permitted for applications on the Yucca * Mountain Project unless specific justification is provided. * * This datafile uses the standard form of Pitzer's equations relevant to * the temperature range. Details on the compilation of these Pitzer * parameters are given in the document 'In-Drift Precipitates/Salts Model' * (ANL-EBS-MD-000045) and 'Pitzer Thermodynamic Database for some Actinides and * Transition Metal Species (data0.ypf.R1)' (ANL-WIS-GS-000001). * * Pitzer parameters are represented by the 25C-centric four-term temperature * function given by: * * x(T) = a1 + a2*(1/T - 1/298.15) + a3*ln(T/298.15) + a4*(T - 298.15) * * where T is temperature in Kelvin and a1 through a4 denote the temperature * function fitting coefficients for the temperature-dependent Pitzer * parameters. The conversion of non-standard or expanded forms of Pitzer * interaction parameters recently adopted by several workers for highly * soluble salts to the standard form currently embedded in EQ3/6 Version 8.0 * was conducted using the approach described in 02Rard/Wij. This conversion * imposes usage limits on these parameters within a valid range of temperature * and ionic strength. * * Some data blocks provide comments on the gathered Pitzer parameters and * solid phase solubility data to make the user aware of any convention * adopted in the data extraction/compilation process. DTN numbers for some * sources are given at the bottom of this file within the references section. * Also, spreadsheet and/or other types of source files are includes within * brackets '[]'. * * Below is a list of current corrections to this database in addition to those * made for the version data0.ypf.R1: * * (1) Adding a zero to the beta(2) a1 parameter for K+ - F- ca pair. * (2) Adding a space after the '=' symbol and the corresponding value * of the a1 constant in some of the ca parameters for Mn-Br, Ba-Cl, * Ba-Br, Ba-I, Ba-ClO4, Ba-NO3, Ca-ClO4, Co-Br, Co-I, Co-NO3, Co-SO4, * Cr-Cl, Cr-NO3, Na-Cr(OH)4, Na-Cr2O2(OH)4, K-Cr2O7, Cu-Cl, Cu-SO4, * Cu-Br, Fe-Cl, K-CrO4, K-PO4, Mn-Cl, Mn-SO4, Na-ClO4, Na-PO4, Na-CrO4, * Ni-Cl, Ni-Br, Ni-SO4, Zn-Cl, Zn-Br, Zn-I, Zn-NO3, Gd-NO3 and Zn-SO4. * (3) Similar fixes to those described in (2) for some cation-cation and * anion-anion interaction (theta) parameters: Al-Na, Cr-Na, Cr-K, Cu-K, * and Br-Cr2O7. * (4) Correction to the Beta(0) and Beta(1) parameters Cs-ClO4 * (5) Correction to the C(phi) parameter for Cr-NO3 * (6) Correction to the C(phi) parameter for Na-CrO4 * (7) Correction to the C(phi) parameter for Fe-SO4 * (8) Correction to the Beta(0)parameter for Zn-ClO4 * (9) Correction to the theta parameter for Na-Co * (10) Correction to the psi parameter for Na+/B4O5(OH)4--/Cl- * (11) Correction to the C(phi) parameter for Na-PO4 * (12) Updates/corrections to several references * (13) Correction to the log K for Th6(OH)15(9+) aqueous complexation reaction * (14) Correction to the log K for Th4(OH)12++++ aqueous complexation reaction * (15) Correction to the sign of the log K value for NpO2(CO3)3(5-), * NpO2(CO3)2---, and NpO2CO3- * (16) Corrections to the log K values for Fe(OH)2(aq), NiOH+, NiCO3(aq), * NiHCO3+, and NiPO4- * (17) Correction to the C(phi) parameter for Co-NO3 * (18) Log K values for Np, U, and Pu solids from data0.ymp.R4 (Np and Pu) * and DTN SN0410T0510404.001 (U only): Neptunium, Np2O5, NpOCl2, NpCl4, * NpF4, NpF5, Na3NpF8, Plutonium, Pu2O3, Pu2C3, Pu3C2, PuC0.84, PuF3, * PuF6, PuO1.61, PuOCl, PuOF, uranium, U(SO4)2, UCl4, UCl6, UF4, UF6, * UI4, UO2Cl2, UO2F2, UO2SO4, UO3(gamma), and UOCl2. * (19) Log K values for some zeolite phases: Analcime, Chabazite, * Na-Clinoptilolite, Erionite, Laumontite, Mesolite, Phillipsite, and * Stellerite from data0.ymp.R4 * (20) Log K values obtained from DTN SN0410T0510404.001 for the solid phases * NiCr2O4, CrF3, CrO3, Iron, Fe(OH)2, FeF2, Ferrite-Ca, Ferrite_Cu, * Ferrite-Dicalcium, Ferrite-Mg, Ferrite-Ni, Co(OH)2, CoCl2, CoCr2O4, * CoF2, CoFe2O4, CoO, MnSO4, MoO2Cl2, and Witherite * (21) Correction of the Pu phase PuO2(OH)2:H2O stoichiometry using the * formula of Lemire (2001 [DIRS 159027]). Corrected data block obtained * from data0.ymp.R4 * (22) Correction to the log K value at 25C for the aqueous species for * Cr2O2(OH)4-- to the value of 51.9302 from the previous value of 4.05. * (23) Removal of ternary parameters (theta) for Cr3+ - Na+ and Al3+ - Na+ * (source 02Chr(2)) * (24) Removal of the phases Cr2(SO4)3.Na2SO4:24H2O and Cr2(SO4)3.K2SO4:24H2O * (source 02Chr(1)) * (25) Addition of the psi parameter for Ni++ - Na+ - SO4-- from 02Chr(2), * Table 4. * (26) Replace Pitzer parameters for 2-2 electrolytes (NiSO4, CuSO4, ZnSO4, * and MnSO4) by 03Gue/Mou by those in Table I of 74Pit/May. * (27) Add the recommended beta(2) value of -40.0 by 74Pit/May to the above * datablocks for which beta(2) is not given in the source Table I * (see Section 6.2.6.1 of ANL-WIS-GS-000001 model report. Also, the * source pointer was updated to 74Pit/May instead of 91Pit. * (28) The binary parameters from 98Alb/Riz for Cu-NO3 were replaced by those * listed in 88Kim/Fre (Table III) * (29) Addition of the gas species CH4(g). * (30) Addition of binary Ni-NO3 Pitzer parameters. * (31) Removal of the aqueous species Ni(NO3)2(aq), NaF(aq), UO2Cl2(aq), * and FeCl2(aq). * (32) Change of the UO3(aq) log K value to 12.15 using data given by 03Gui. * (33) Correction: addition of a negative sign to the C(phi) parameter for * Cu-SO4. * (34) Replaced all the Pitzer lambda parameters for CO2(aq) with those based * on the work by 90Cor/dePab, 93Rum/Mau, and 94rum/nic. These new lambda * parameters are valid to temperatures up to 250 deg.C. * (35) The lambda (CO2(aq)-K) and lambda (CO2(aq)-HSO4-)Pitzer parameters * sourced to data0.ypf.R0 were deleted from the database. * (36) Modified log K value for Calcite solubility. * (37) Replaced zetas for CO2(aq)-Na-Cl and CO2(aq)-Na-SO4. * (38) Deleted remaining zeta parameters for CO2(aq) sourced to data0.ypf.R0. * (39) Removal of Ca-HCO3 binary Pitzer parameters that were based on the work * by 93He/Mor. * (40) Added/updated high order parameters from 82pei/pit and 99kon/kon for * Cl-CO3, Cl-HCO3, Na-Cl-HCO3, and Na-CO3-Cl. * (41) Update/addition of CaCl2 Pitzer parameter and ion-pair log K values * after Model 3 of 98ste/fel. Adoption of this model also includes the * addition of the ion pair CaCl+ and CaCl2(aq). * (42) Update of log K values for Soda Niter, Thermonatrite, Antarcticite, * CaCl2:4H2O, CaCl2:2H2O. * (43) Editorial changes the involve formatting and fixing two entries in the * 'references' section. * * BEGIN CONFIGURATION DATA BLOCK * Do not change the data in this block unless you know what you * are doing. * INTERPRET 500 AS NO DATA= YES * * YES or NO * SPARSE GRID RANGE CONDITION=IGNORE * * IGNORE, WARN, or ERROR * Pitzer data parameters: * PITZER DATA BLOCK ORG.= NEW * PITZER TEMP FUNCTION= LIVERMORE * NO. OF PITZER TEMP FUNC TERMS= 4 * END CONFIGURATION DATA * +-------------------------------------------------------------------- * Miscellaneous parameters * +-------------------------------------------------------------------- * Temperature limits (degC) * 0.0000 200.0000 * temperatures * 0.0000 25.0000 60.0000 100.0000 * 150.0000 200.0000 250.0000 300.0000 * pressures * 1.0132 1.0132 1.0132 1.0132 * 4.7572 15.5365 39.7365 85.8378 * debye huckel aphi * 0.3767 0.3915 0.4190 0.4605 * 0.5295 0.6228 0.7535 0.9594 * * Calculated from 89Gre/Mol * * Alternate data for comparison purposes only: * * 0.3791 0.3920 0.4195 0.4602 * * 0.5261 0.6135 0.7363 0.9345 * * from data0.sup.R6 * log k for eh reaction * -91.0448 -83.1049 -74.0534 -65.8641 * -57.8929 -51.6848 -46.7256 -42.6828 * +-------------------------------------------------------------------- * ca combinations: beta(n)(ca) and Cphi(ca) [optional: alpha(n)(ca)] * +-------------------------------------------------------------------- * Ca++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3816 * a2 = 0. * a3 = 0. * a4 = 0. * beta(1): * a1 = 1.6133 * a2 = 0. * a3 = 0. * a4 = 0. * beta(2): * a1 = 0. * a2 = 0. * a3 = 0. * a4 = 0. * Cphi: * a1 = -2.5721E-03 * a2 = 0. * a3 = 0. * a4 = 0. * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Ca++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.038220E-01 * a2 = 7.817855E+01 * a3 = 1.455192E-11 * a4 = 3.570225E-04 * beta(1): * a1 = 1.701430E+00 * a2 = -1.483249E+02 * a3 = 1.164153E-10 * a4 = 5.057894E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.175850E-03 * a2 = -2.499438E+00 * a3 = -2.273737E-13 * a4 = -3.436910E-05 * * Source: 98ste/fel (Model 3) * * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] * +--------------------------------------------------------------- * CaCl+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.568405E-01 * a2 = 2.235810E+01 * a3 = 1.455192E-11 * a4 = -8.390611E-04 * beta(1): * a1 = 4.812351E+00 * a2 = 3.865294E+03 * a3 = 4.656613E-10 * a4 = 1.123323E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -6.770881E-03 * a2 = -1.412518E+00 * a3 = 1.136868E-13 * a4 = 1.456780E-05 * * Source: 98ste/fel (Model 3) * * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] * +--------------------------------------------------------------- * Ca++ NO3- * alpha(1) = 0.87 * alpha(2) = 12.0 * beta(0): * a1 = 1.25912046E-01 * a2 = 1.44214055E+02 * a3 = 5.20995994E-01 * a4 = -4.77654569E-04 * beta(1): * a1 = 4.02370513E-01 * a2 = -3.21915009E+03 * a3 = -8.98837868E+00 * a4 = 3.73058736E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -2.60819813E-03 * a2 = -2.96872307E+01 * a3 = -1.62394447E-01 * a4 = 2.20404842E-04 * * Source: 05wij/rar * * [FitPitzerNC_MX_Ca(NO3)2_CFJC.xls] * +--------------------------------------------------------------- * Ca++ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2145 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.5275 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0000E+00 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Ca++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4379 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.8068 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -8.3792E-04 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Ca++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 1.50000000E-01 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.00000000E+00 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 89Gre/Mol[FitPitzerNC_MX_CaSO4.xls] * +--------------------------------------------------------------- * Cs+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.55603000E-02 * a2 = -3.44283000E+01 * a3 = -3.63797881E-12 * a4 = 1.06581410E-14 * beta(1): * a1 = 2.84193000E-02 * a2 = -3.38671000E+02 * a3 = -1.45519152E-11 * a4 = 5.68434189E-14 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 9.49400985E-04 * a2 = 5.26758099E+01 * a3 = 2.33350267E-01 * a4 = -2.65599864E-04 * * Source: refit of 98Hol/Mes [FitPitzerNC_MX_CsBr.xls] * +--------------------------------------------------------------- * Cs+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.29800647E-02 * a2 = -5.39760530E+02 * a3 = -2.42136256E+00 * a4 = 2.72851702E-03 * beta(1): * a1 = 4.29000000E-02 * a2 = -3.80000000E+01 * a3 = 1.45519152E-11 * a4 = 1.30600000E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -1.83801488E-04 * a2 = 4.84732577E+01 * a3 = 2.16076707E-01 * a4 = -2.39735714E-04 * * Source: refit of 83Hol/Mes [FitPitzerNC_MX_CsCl.xls] * +--------------------------------------------------------------- * Cs+ F- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1306 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2570 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -4.3e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * Cs+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0244 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0262 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.65e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * Cs+ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0758 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.0669 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * Cs+ OH- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.150 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.30 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * Cs+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0714 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.2008 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 2.9115E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 106; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * H+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2085 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.3477 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.52e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * H+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.77000779E-01 * a2 = -3.34777082E+01 * a3 = -2.62214535E-01 * a4 = 1.25778302E-04 * beta(1): * a1 = 2.92922504E-01 * a2 = 3.40247027E+03 * a3 = 1.97936248E+01 * a4 = -2.79388381E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 3.62000000E-04 * a2 = -2.91038305E-11 * a3 = 0.00000000E+00 * a4 = -3.03600000E-05 * * Source: refit of 87Hol/Bus [FitPitzerNC_MX_HCl.xls] * +--------------------------------------------------------------- * H+ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.09088541E-01 * a2 = 1.05453606E+03 * a3 = 5.95728263E+00 * a4 = -8.77591957E-03 * beta(1): * a1 = 4.40921659E-01 * a2 = 2.96437457E+02 * a3 = 2.37332579E+00 * a4 = -4.63168109E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: refit of 94Hol/Mes [FitPitzerNC_MX_HHSO4.xls] * +--------------------------------------------------------------- * H+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2211 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.4907 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 4.82e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * H+ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.125585222 * a2 = 560.1201816 * a3 = 4.916033806 * a4 = -0.009950899 * beta(1): * a1 = 0.28778174 * a2 = 2.71242E-07 * a3 = 1.58606E-09 * a4 = 0.0013396 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.005596266 * a2 = -6.576375081 * a3 = -0.057719188 * a4 = 0.000110405 * * Source: refit of 94Fel/Sch [FitPitzerNC_MX_H_HNO3.xls] * +--------------------------------------------------------------- * H+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 9.86192479E-02 * a2 = -6.70344441E+03 * a3 = -4.16861778E+01 * a4 = 6.36776572E-02 * beta(1): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 5.93003463E-02 * a2 = -3.02954834E+03 * a3 = -1.60719978E+01 * a4 = 2.02174821E-02 * * Source: refit of 87Pab/Pit [FitPitzerNC_MX_H2SO4.xls] * +--------------------------------------------------------------- * K+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 5.26048630E-02 * a2 = -9.38817459E+02 * a3 = -4.43030029E+00 * a4 = 5.24878644E-03 * beta(1): * a1 = 2.35352574E-01 * a2 = 2.48976260E+03 * a3 = 1.25419548E+01 * a4 = -1.34150439E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -1.47497663E-05 * a2 = 2.55457648E+02 * a3 = 1.25575455E+00 * a4 = -1.52465437E-03 * * Source: refit of 98Hol/Mes [FitPitzerNC_MX_KBr.xls] * +--------------------------------------------------------------- * K+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 4.77811552E-02 * a2 = -3.43299275E+02 * a3 = -1.38219467E+00 * a4 = 1.34298267E-03 * beta(1): * a1 = 2.15510997E-01 * a2 = -5.76387856E+02 * a3 = -2.88016901E+00 * a4 = 4.64483346E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -7.48604891E-04 * a2 = 3.65327730E+01 * a3 = 1.48205482E-01 * a4 = -1.47224869E-04 * * Source: refit of 89Gre/Mol [FitPitzerNC_MX_KCl.xls] * +--------------------------------------------------------------- * K+ CO3-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1288 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.4333 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 4.9851E-04 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * K+ F- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.08089 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2021 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 9.3e-4 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ HCO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0107 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0478 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ HPO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0248 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.2743 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.6387E-02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * K+ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0003 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.1735 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0746 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2517 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -4.14e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0816 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0494 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 6.60e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ OH- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1298 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.320 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 4.1e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * K+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 5.55358045E-02 * a2 = -1.41842998E+03 * a3 = -6.74728848E+00 * a4 = 8.26906675E-03 * beta(1): * a1 = 7.96384696E-01 * a2 = 2.06712594E+03 * a3 = 2.32830644E-10 * a4 = 2.35793239E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -1.88000000E-02 * a2 = 0.00000000E+00 * a3 = 9.09494702E-13 * a4 = -2.66453526E-15 * * Source: refit of 89Gre/Mol [FitPitzerNC_MX_K2SO4.xls] * +--------------------------------------------------------------- * Li+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.72803000E-01 * a2 = 3.72529030E-09 * a3 = 1.45519152E-11 * a4 = -1.06042000E-04 * beta(1): * a1 = 2.97759370E-01 * a2 = 9.90383242E+02 * a3 = 5.60772784E+00 * a4 = -6.97050835E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 4.76300519E-03 * a2 = -9.25666981E+01 * a3 = -4.62631648E-01 * a4 = 5.24228867E-04 * * Source: refit of 98Hol/Mes [FitPitzerNC_MX_LiBr.xls] * +--------------------------------------------------------------- * Li+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.48470000E-01 * a2 = 1.86264515E-09 * a3 = 0.00000000E+00 * a4 = -1.54600000E-04 * beta(1): * a1 = 3.07000000E-01 * a2 = 7.45058060E-09 * a3 = 2.91038305E-11 * a4 = 6.36000000E-04 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 3.70970517E-03 * a2 = 4.52467125E+00 * a3 = 3.27989372E-03 * a4 = -8.61317327E-06 * * Source: refit of 83Hol/Mes [FitPitzerNC_MX_LiCl.xls] * +--------------------------------------------------------------- * Li+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2104 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.373 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Li+ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1420 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2780 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -5.51e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Li+ OH- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.015 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.14 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Li+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1363 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.2705 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.9934E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 106; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Mg++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4327 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.7528 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 3.1236E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Mg++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.51135695E-01 * a2 = -6.55821840E+01 * a3 = -5.25061476E-01 * a4 = 4.47185031E-04 * beta(1): * a1 = 1.65325488E+00 * a2 = -2.87287764E+03 * a3 = -2.30007188E+01 * a4 = 4.94572964E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 6.52610922E-03 * a2 = -2.67038299E+01 * a3 = -2.13795142E-01 * a4 = 3.11488279E-04 * * Source: refit of 87Pab/Pit [FitPitzerNC_MX_MgCl2.xls] * +--------------------------------------------------------------- * Mg++ HCO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0330 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.8498 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0000E+00 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Mg++ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4746 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.7288 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0000E+00 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Mg++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4902 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.8041 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 7.9337E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Mg++ NO3- * alpha(1) = 1.55 * alpha(2) = 12.0 * beta(0): * a1 = 0.306728 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.257451 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.32923E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 04Rar/Wij * * [FitPitzerNC_MX_Mg(NO3)2_CFJC.xls] * +--------------------------------------------------------------- * Mg++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 2.22817832E-01 * a2 = -5.68819179E+03 * a3 = -3.28401402E+01 * a4 = 4.73379023E-02 * beta(1): * a1 = 3.37712501E+00 * a2 = -2.31839681E+04 * a3 = -1.39335072E+02 * a4 = 2.17921221E-01 * beta(2): * a1 = -3.52587546E+01 * a2 = 2.17038608E+06 * a3 = 1.39982555E+04 * a4 = -2.28322526E+01 * Cphi: * a1 = 2.43650418E-02 * a2 = 1.89483775E+03 * a3 = 1.08446198E+01 * a4 = -1.56340004E-02 * * Source: refit of 87Pab/Pit [FitPitzerNC_MX_MgSO4.xls] * +--------------------------------------------------------------- * Mn++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.44655 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.34477 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.02269 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Mn++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.50957 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.16209 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.01144 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * MgOH+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.10 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.658 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Na+ AlO2- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 4.52319011E-02 * a2 = -1.54572558E+03 * a3 = -8.31360114E+00 * a4 = 1.10572297E-02 * beta(1): * a1 = 3.06659949E-01 * a2 = -4.91332570E+03 * a3 = -2.85581274E+01 * a4 = 4.16055219E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.03687700E-04 * a2 = 2.05885396E+02 * a3 = 1.07578286E+00 * a4 = -1.43736990E-03 * * Source: refit of 94Felm/Rus [FitPitzerNC_MX_Na_AlO2.xls] * * Comment: Refit only valid to 100C. * +--------------------------------------------------------------- * Na+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 9.73867360E-02 * a2 = -2.10646372E+02 * a3 = -3.95938745E-01 * a4 = -2.83573987E-04 * beta(1): * a1 = 2.97014694E-01 * a2 = -6.33518181E+03 * a3 = -3.75076549E+01 * a4 = 5.58803500E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 7.49485905E-04 * a2 = -1.42958589E+01 * a3 = -1.65395266E-01 * a4 = 3.05237332E-04 * * Source: refit of 98Hol/Mes [FitPitzerNC_MX_NaBr.xls] * +--------------------------------------------------------------- * Na+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 7.45618073E-02 * a2 = -4.70789056E+02 * a3 = -1.85114134E+00 * a4 = 1.65564633E-03 * beta(1): * a1 = 2.75240690E-01 * a2 = -5.21117635E+02 * a3 = -2.88035999E+00 * a4 = 4.71462791E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.53693372E-03 * a2 = 4.80725476E+01 * a3 = 1.74679979E-01 * a4 = -1.56268596E-04 * * Source: refit of 89Gre/Mol [FitPitzerNC_MX_NaCl.xls] * +--------------------------------------------------------------- * Na+ CO3-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.62048087E-02 * a2 = 1.10837605E+03 * a3 = 1.11985553E+01 * a4 = -2.33016550E-02 * beta(1): * a1 = 1.51206913E+00 * a2 = 4.41251197E+03 * a3 = 4.45820703E+01 * a4 = -9.98912100E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 5.20000000E-03 * a2 = 0.00000000E+00 * a3 = 0.00000000E+00 * a4 = 8.88178420E-16 * * Source: refit of 93He/Mor [FitPitzerNC_MX_Na2CO3.xls] * +--------------------------------------------------------------- * Na+ F- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0215 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2107 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Na+ HCO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.80020550E-02 * a2 = 6.82885977E+02 * a3 = 6.89958570E+00 * a4 = -1.44593200E-02 * beta(1): * a1 = 4.40052263E-02 * a2 = 1.12938915E+03 * a3 = 1.14108589E+01 * a4 = -2.44673400E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: refit of 93He/Mor [FitPitzerNC_MX_NaHCO3.xls] * +--------------------------------------------------------------- * Na+ HPO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0583 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.4655 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 2.9380E-02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Na+ H2PO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0533 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0396 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00795 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * Na+ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 7.34348730E-02 * a2 = 5.25606010E+01 * a3 = 4.20808596E-01 * a4 = -8.21232054E-04 * beta(1): * a1 = 2.99942504E-01 * a2 = 4.69811737E+03 * a3 = 2.68474688E+01 * a4 = -3.73911853E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -4.62067000E-03 * a2 = -5.82076609E-11 * a3 = -2.27373675E-13 * a4 = 6.82142000E-06 * * Source: refit of 94Hol/Mes [FitPitzerNC_MX_NaHSO4.xls] * +--------------------------------------------------------------- * Na+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1195 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.3439 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.8e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 100; 25C values only) * +--------------------------------------------------------------- * Na+ NO3- * alpha(1) = 1.43 * alpha(2) = 12.0 * beta(0): * a1 = -1.29331176E-03 * a2 = -4.82730419E+02 * a3 = -2.21015765E+00 * a4 = 2.54083532E-03 * beta(1): * a1 = 1.41301486E-01 * a2 = -2.75935929E+03 * a3 = -1.33527356E+01 * a4 = 1.80628696E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 3.20511150E-04 * a2 = 4.69542364E+01 * a3 = 2.24386774E-01 * a4 = -2.63787772E-04 * * Source: Wijesinghe and Rard (2005); * * [FitPitzerNC_MX_NaNO3_CFJC.xls] * +--------------------------------------------------------------- * Na+ OH- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 8.83443913E-02 * a2 = -1.19784571E+03 * a3 = -6.10983033E+00 * a4 = 7.43325156E-03 * beta(1): * a1 = 2.44421177E-01 * a2 = 1.62702502E+03 * a3 = 9.48250496E+00 * a4 = -1.15788697E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 3.99943679E-03 * a2 = 8.82475511E+01 * a3 = 4.06876285E-01 * a4 = -4.75666912E-04 * * Source: refit of 93He/Mor [FitPitzerNC_MX_NaOH.xls] * +--------------------------------------------------------------- * Na+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.20596369E-02 * a2 = -2.18942621E+03 * a3 = -1.01447681E+01 * a4 = 1.19724161E-02 * beta(1): * a1 = 1.11537757E+00 * a2 = -1.27442345E+04 * a3 = -6.71934490E+01 * a4 = 8.91223370E-02 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 6.57125396E-03 * a2 = 3.38749374E+02 * a3 = 1.48133893E+00 * a4 = -1.64184593E-03 * * Source: refit of 89Gre/Mol [FitPitzerNC_MX_Na2SO4.xls] * +--------------------------------------------------------------- * NH4+ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0624 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.1947 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -4.36e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * NH4+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 5.24920619E-02 * a2 = -2.16412775E+02 * a3 = -9.73041353E-01 * a4 = 1.06114993E-03 * beta(1): * a1 = 1.87339293E-01 * a2 = 0.00000000E+00 * a3 = -1.42555000E-01 * a4 = 1.09395000E-03 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.07437349E-03 * a2 = 7.39922482E+00 * a3 = 2.30711678E-02 * a4 = -1.76252500E-05 * * Source: refit of 90Thi/Sim [FitPitzerNC_MX_NH4Cl.xls] * +--------------------------------------------------------------- * NH4+ HCO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.038 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.070 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * NH4+ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0570 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.3157 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.08e-3 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * NH4+ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0154 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.1120 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -3.e-5 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 101; 25C values only) * +--------------------------------------------------------------- * NH4+ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 3.91672883E-02 * a2 = 3.13414349E+02 * a3 = 2.51504017E+00 * a4 = -4.47419501E-03 * beta(1): * a1 = 6.62846757E-01 * a2 = 3.77087920E+04 * a3 = 2.55814178E+02 * a4 = -4.22217880E-01 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -7.57091057E-04 * a2 = -1.14018787E+02 * a3 = -7.56210265E-01 * a4 = 1.20646877E-03 * * Source: refit of 96Cle/Mil [ConPitzerNC_MX_(NH4)2SO4.xls] * +--------------------------------------------------------------- * Sr++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3311 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.7115 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.2251E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Sr++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2834 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6256 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -8.9095E-04 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * * Note: the second of two entries from 91Pit is used here. It * * carries a smaller reported standard deviation (0.002 vs. 0.003 * * in the fitted osmotic coefficient, while the concentration * * range is very similar (3.8 vs. 4 molal). * +--------------------------------------------------------------- * Sr++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4013 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.8600 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 2.6570E-03 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * +--------------------------------------------------------------- * Sr++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1346 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.3800 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -1.9925E-02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: Calculated from data in 91Pit (p. 105; 25C values only) * * [Some2-1Salts25C_TJW.xls] * **************************************************************** * * Binary parameters primarily for additional transition metals.* * * Nov 2003-Jan 2004, Russell Jarek and Carlos Jove-Colon. * * **************************************************************** * +--------------------------------------------------------------- * Al+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.6993 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.8447 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00273 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VIII, Similar to 01Chr.1 Values * +--------------------------------------------------------------- * Ba++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2628 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.4963 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01938 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Ba++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3146 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.5698 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01596 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Ba++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4219 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6868 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01743 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Ba++ OH- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1718 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.200 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Ba++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3614 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.5758 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03126 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Ba++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0323 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.8025 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * CaB(OH)4+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.12 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Ca++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4511 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.757 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00500 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Kon/Kon (Table 3; 25C value) * +--------------------------------------------------------------- * Ca++ MoO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.20 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.1973 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -54.24 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Fel/Rai, Table I * +--------------------------------------------------------------- * Co++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.37351 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.25999 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01803 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Co++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.50409 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.96664 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.01349 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Co++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4270 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6598 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00067 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Co++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5213 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6725 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00467 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Co++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3119 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6905 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00762 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Co++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.20 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.70 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -30.7 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May, Table I. * +--------------------------------------------------------------- * Cr+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.72234 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.5989 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.04141 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Chr, Table 3 * * Similar to 73Pit/May (.7364/5.2553/0/-.04511) * +--------------------------------------------------------------- * Cr+++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.7040 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.1847 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.05901 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VIII * +--------------------------------------------------------------- * Na+ Cr(OH)4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.045 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.31 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.003 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Hes, Table IV * +--------------------------------------------------------------- * Na+ Cr2O2(OH)4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.41 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.7 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03768 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Hes, Table IV * +--------------------------------------------------------------- * K+ Cr2O7-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = -2.12390 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 6.34430 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 25.91830 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 1.66820 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 1 * +--------------------------------------------------------------- * Cu++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.23052 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.20897 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01639 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Cu++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.28124 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.72906 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00842 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Cu++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.2358 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.485 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -47.35 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0012 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May (Table I) * +--------------------------------------------------------------- * Cu++ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4755 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.428 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93Bae/Rea, Table V, parameter set 11 * +--------------------------------------------------------------- * Cu++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.41247 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.66270 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.04262 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Cu++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.48984 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.90361 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00839 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Fe++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3359 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.5323 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00861 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * H+ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1747 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2931 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00819 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table I * +--------------------------------------------------------------- * K+ CrO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0791 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.1130 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0012 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr/Iva, Table 3 * * Similar to 73Pit/May (.0758/1.239/-.00078) * +--------------------------------------------------------------- * K+ PO4--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3729 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.9720 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.08679 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VIII * +--------------------------------------------------------------- * K+ B(OH)4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.035 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.14 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * K+ B3O3(OH)4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.13 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * K+ B4O5(OH)4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.022 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Mn++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.29486 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.01251 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01528 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Mn++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.201 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.980 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -40.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0182 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May (Table I); recommended Beta(2) value * * of -40.0 by 74Pit/May. * +--------------------------------------------------------------- * MgB(OH)4+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.16 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Na+ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0554 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2755 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00118 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table I * +--------------------------------------------------------------- * Na+ B(OH)4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0427 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.089 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0114 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Na+ B3O3(OH)4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.056 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.910 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Na+ B4O5(OH)4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.11 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.40 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea, Table 3 * +--------------------------------------------------------------- * Na+ PO4--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1781 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.8513 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.051538 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VIII * +--------------------------------------------------------------- * Na+ MoO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.116 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.287 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Gra/Mul, p. 75 * +--------------------------------------------------------------- * Na+ CrO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0645 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.5974 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0094 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr/Iva, Table 3 * * Updated from 73Pit/May (.0938/1.3695/-.00216) * +--------------------------------------------------------------- * Ni++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.49285 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.98517 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.01679 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Ni++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.34990 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.5300 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00471 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 87Rar (Table V) * * Very similar to 73Pit/May, (.347925/1.581/0/-.00372292 * * after conversion) * +--------------------------------------------------------------- * Ni++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4451 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.49 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00626 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Roy/Cof, Table 2 * +--------------------------------------------------------------- * Ni++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.30978 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.10644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.00394 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * Ni++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.1702 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.907 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -40.06 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0366 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May (Table I) * +--------------------------------------------------------------- * Fe++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.2568 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.063 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -42.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0209 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Mil/Yao, Table 3 * +--------------------------------------------------------------- * Fe+++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.412 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.989 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.462 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Mil/Yao, Table 3 * +--------------------------------------------------------------- * Zn++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2602 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6425 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.08798 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Zn++ Br- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4660 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6343 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.10792 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Zn++ I- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4821 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.9455 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01427 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Zn++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3481 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6913 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.01567 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Zn++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5060 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.7970 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.01132 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May, Table VI; converted in * * [Pitzer Conversions.xls] * +--------------------------------------------------------------- * Zn++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.1949 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.883 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -32.81 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0290 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May (Table I) * **************************************************************** * * ACTINIDE BINARY PARAMETERS * * * Compiled by Carlos F. Jove Colon (SNL) * * **************************************************************** * * Trivalent Actinides - Pitzer Binary Parameters * +--------------------------------------------------------------- * Na+ Pu(CO3)4(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.022 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 19.22 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.305 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Nd(CO3)4(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.022 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 19.22 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.305 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Cm(CO3)4(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.022 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 19.22 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.305 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Am(CO3)4(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.022 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 19.22 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.305 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Pu(CO3)3--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.125 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.730 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0007 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Nd(CO3)3--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.125 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.730 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0007 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Cm(CO3)3--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.125 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.730 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0007 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Am(CO3)3--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.125 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.730 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0007 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Pu(CO3)2- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.240 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.224 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0284 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Nd(CO3)2- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.240 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.224 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0284 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Cm(CO3)2- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.240 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.224 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0284 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Am(CO3)2- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.240 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.224 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0284 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Pu+++ H2PO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -92.9 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table I). * +--------------------------------------------------------------- * Nd+++ H2PO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -92.9 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table I). * +--------------------------------------------------------------- * Cm+++ H2PO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -92.9 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table I). * +--------------------------------------------------------------- * Am+++ H2PO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -92.9 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table I). * +--------------------------------------------------------------- * Pu+++ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.792 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.04 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -2500.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.6 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) * +--------------------------------------------------------------- * Nd+++ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.792 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.04 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -2500.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.6 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) * +--------------------------------------------------------------- * Cm+++ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.792 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.04 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -2500.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.6 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) * +--------------------------------------------------------------- * Am+++ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.792 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.04 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -2500.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.6 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table I); 99Fel/Rai (Table I) * +--------------------------------------------------------------- * Pu(OH)2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.616 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.45 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Nd(OH)2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.616 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.45 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Cm(OH)2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.616 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.45 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table I) and 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Am(OH)2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.616 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.45 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Pu(OH)++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.055 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Nd(OH)++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.055 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Cm(OH)++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.055 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Am(OH)++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.055 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * PuCl2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.516 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.75 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * NdCl2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.516 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.75 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * CmCl2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.516 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.75 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * AmCl2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.516 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.75 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * PuCl++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.593 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.15 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * NdCl++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.593 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.15 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * CmCl++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.593 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.15 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * AmCl++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.593 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 3.15 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Gd+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.60 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0166 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Roy/Gre (Table III) * +--------------------------------------------------------------- * Pu+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.60 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0166 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Nd+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.60 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0166 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Cm+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.60 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0166 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Am+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.60 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0166 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Gd+++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.5173 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 5.1333 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.06543 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 78Pit/Pet, Table II * +--------------------------------------------------------------- * Gd+++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.780 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 6.5333 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00539 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 78Pit/Pet, Table III * +--------------------------------------------------------------- * Am+++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.754 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 6.53 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0075 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Rai/Fel, Table IV; assume to be similar to * * Nd+++ - ClO4- binary parameters. * +--------------------------------------------------------------- * Nd+++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.7533 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 6.5333 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.007313 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 78Pit/Pet, Table III * *--------------------------------------------------------------- * * Tetravalent Actinides - Pitzer Binary Parameters * +--------------------------------------------------------------- * Na+ Th(CO3)5(6-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.31 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 30.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * K+ Th(SO4)3-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.90 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * Na+ Th(SO4)3-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.12 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * H+ Th(SO4)3-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.84 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * Th++++ SO4-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.56 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * Th++++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.96625 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 11.3875 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.1846 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 78Pit/May (Table IX) * +--------------------------------------------------------------- * Th++++ HSO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.44 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table III). * +--------------------------------------------------------------- * Th++++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.092 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 13.7 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -160.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.112 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Roy/Vog (Table II). * +--------------------------------------------------------------- * Np++++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.5 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Rai/Hes (Table I). * +--------------------------------------------------------------- * Np++++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.26 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 17.53 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0995 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Rai/Hes (Table I). * +--------------------------------------------------------------- * NpOH+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.00 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 7.856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Rai/Hes (Table I). * +--------------------------------------------------------------- * NpOH+++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.4 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 9.0 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Rai/Hes (Table I). * +--------------------------------------------------------------- * UOH+++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.00 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 7.856 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Rai/Fel (Table 3). * +--------------------------------------------------------------- * U++++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 15.5 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Rai/Fel (Table 3). * *--------------------------------------------------------------- * * Pentavalent Actinides - Pitzer Binary Parameters * +--------------------------------------------------------------- * PuO2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1415 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2810 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 01Rai/Moo (Table 1), NpO2+ parameters applied here. * +--------------------------------------------------------------- * NpO2+ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.1415 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.2810 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Nec/Fan, Table 4 * +--------------------------------------------------------------- * NpO2+ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.257 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.180 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0081 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Nec/Fan, Table 4 * +--------------------------------------------------------------- * PuO2+ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.257 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.180 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0081 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 01Rai/Moo (Table 1), same as NpO2+ parameters * +--------------------------------------------------------------- * K+ NpO2(CO3)3(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 2.34 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 22.7 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -96.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.22 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * K+ NpO2(CO3)2--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.48 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.4 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * K+ NpO2CO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.34 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * Na+ NpO2(CO3)3(5-) * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.80 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 22.7 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * Na+ NpO2(CO3)2--- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.48 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 4.4 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * Na+ NpO2CO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.34 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * *--------------------------------------------------------------- * * Heptavalent Tc (TcO4- form) and Cs+ - Pitzer Binary Parameters * +--------------------------------------------------------------- * Ca++ TcO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.2964 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.661 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Cs+ TcO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.1884 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.1588 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (p. 567) * +--------------------------------------------------------------- * Cs+ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.1652 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = -0.15 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (p. 571) * +--------------------------------------------------------------- * Mg++ TcO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.3138 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.840 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0114 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * K+ TcO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = -0.0578 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.006 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon (Table IV) * +--------------------------------------------------------------- * Na+ TcO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.01111 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 0.1595 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.00236 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * *--------------------------------------------------------------- * * Hexavalent Actnides - Pitzer Binary Parameters * +--------------------------------------------------------------- * Na+ PuO2(CO3)3---- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.25 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 11.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * Na+ UO2(CO3)3---- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 1.25 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 11.6 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * Na+ PuO2(CO3)2-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.212 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.5 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * Na+ UO2(CO3)2-- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.212 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 2.5 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * PuO2++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.62346 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.97357 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.02084 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6); Original source:88Kim/Fre. * +--------------------------------------------------------------- * UO2++ ClO4- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.62346 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.97357 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = 0.02084 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Czer (Table 6); Original source:88Kim/Fre. * +--------------------------------------------------------------- * UO2++ NO3- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.47803 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.59530 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03971 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre (Table III) * +--------------------------------------------------------------- * UO2++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4273 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03686 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 73Pit/May (Table VI) * +--------------------------------------------------------------- * UO2++ SO4-- * alpha(1) = 1.4 * alpha(2) = 12.0 * beta(0): * a1 = 0.322 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.827 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = -40.0 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.0176 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 74Pit/May, Table I; recommended Beta(2) value * * of -40.0 by 74Pit/May * +--------------------------------------------------------------- * (UO2)2(OH)2++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4270 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03690 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Fel (Table 4); Parameters equivalent to * * UO2++ - Cl- from 91Pit after 02Rai/Fel (Table 3) * +--------------------------------------------------------------- * (UO2)3(OH)4++ Cl- * alpha(1) = 2.0 * alpha(2) = 12.0 * beta(0): * a1 = 0.4270 * a2 = 0 * a3 = 0 * a4 = 0 * beta(1): * a1 = 1.644 * a2 = 0 * a3 = 0 * a4 = 0 * beta(2): * a1 = 0.00 * a2 = 0 * a3 = 0 * a4 = 0 * Cphi: * a1 = -0.03690 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Fel (Table 4); Parameters equivalent to UO2++ - Cl- * * from 91Pit. Same as UO2++ - Cl- and (UO2)2(OH)2++ - Cl- after * * 02Rai/Fel (Table 3) * +--------------------------------------------------------------- * cc' and aa' combinations: theta(cc') and theta(aa') * +--------------------------------------------------------------- * * Note: constant values of theta often seem to be satisfactory. * * Therefore, extrapolating the use of 25C values to other * * temperatures in the absence of any other data is not considered * * to be very problematic. The optimum constant value over a * * temperature range may well not be identical to the 25C value. * *--------------------------------------------------------------- * * cc' combinations first, then aa' combinations * *--------------------------------------------------------------- * Ca++ H+ * theta: * a1 = 0.092 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Ca++ K+ * theta: * a1 = 1.15600000E-01 * a2 = 9.31322575E-10 * a3 = 0.00000000E+00 * a4 = 1.42108547E-14 * * Source: refit of 89Gre/Mol [FitPitzerNC_MM_K_Ca.xls] * +--------------------------------------------------------------- * Ca++ Na+ * theta: * a1 = 5.00000000E-02 * a2 = 1.86264515E-09 * a3 = 7.27595761E-12 * a4 = 0.00000000E+00 * * Source: refit of 89Gre/Mol [FitPitzerNC_MM_Na_Ca.xls] * +--------------------------------------------------------------- * Ca++ Mg++ * theta: * a1 = 0.007 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Cs+ H+ * theta: * a1 = -0.044 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 116; 25C value) * +--------------------------------------------------------------- * Cs+ K+ * theta: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 116; 25C value) * +--------------------------------------------------------------- * Cs+ Li+ * theta: * a1 = -0.1242 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Cs+ Na+ * theta: * a1 = -0.03886 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ Mg++ * theta: * a1 = -0.078 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * H+ K+ * theta: * a1 = 0.005 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * H+ Li+ * theta: * a1 = 0.015 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 116; 25C value) * +--------------------------------------------------------------- * H+ Mg++ * theta: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * H+ Na+ * theta: * a1 = 0.036 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * H+ NH4+ * theta: * a1 = -0.019 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 116; 25C value) * +--------------------------------------------------------------- * H+ Sr++ * theta: * a1 = 0.0642 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * K+ Li+ * theta: * a1 = -0.0563 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * K+ Mg++ * theta: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 87Pab/Pit * +--------------------------------------------------------------- * K+ Na+ * theta: * a1 = -3.20349317E-03 * a2 = 1.40213141E+01 * a3 = 9.09494702E-13 * a4 = -2.66453526E-15 * * Source: refit of 89Gre/Mol [FitPitzerNC_MM_Na_K.xls] * +--------------------------------------------------------------- * Li+ Na+ * theta: * a1 = 0.0029 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * * cc' combinations for actinides and other species * *--------------------------------------------------------------- * Na+ Pu+++ * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Nd+++ * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Cm+++ * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ Am+++ * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ Pu+++ * theta: * a1 = 0.2 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ Nd+++ * theta: * a1 = 0.2 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ Cm+++ * theta: * a1 = 0.2 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ Am+++ * theta: * a1 = 0.2 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ PuCl++ * theta: * a1 = -0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ NdCl++ * theta: * a1 = -0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ CmCl++ * theta: * a1 = -0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ AmCl++ * theta: * a1 = -0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ PuCl2+ * theta: * a1 = -0.196 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ NdCl2+ * theta: * a1 = -0.196 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ CmCl2+ * theta: * a1 = -0.196 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Ca++ AmCl2+ * theta: * a1 = -0.196 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Na+ PuO2++ * theta: * a1 = 0.0231 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Pas/Cze (Table 6). * +--------------------------------------------------------------- * H+ Th++++ * theta: * a1 = 0.60 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Roy/Vog (Table II) * +--------------------------------------------------------------- * Na+ Th++++ * theta: * a1 = 0.42 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Rai/Fel (Table 3) * +--------------------------------------------------------------- * Mg++ Th++++ * theta: * a1 = 0.60 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Rai/Fel (Table 3) * +--------------------------------------------------------------- * H+ UO2++ * theta: * a1 = 0.1377 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Na+ UO2++ * theta: * a1 = 0.0231 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * * Also adopted by 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * H+ Gd+++ * theta: * a1 = 0.07 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Roy/Gre (Table III) * +--------------------------------------------------------------- * Ba++ H+ * theta: * a1 = 0.0991 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Na+ Co++ * theta: * a1 = 0.0382 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Ca++ Co++ * theta: * a1 = 0.1722 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Co++ H+ * theta: * a1 = 0.0829 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Co++ K+ * theta: * a1 = 0.0559 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Sar/Ana, Table II * +--------------------------------------------------------------- * Cr+++ K+ * theta: * a1 = -0.07 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 03Chr, p. 916. * +--------------------------------------------------------------- * Cu++ K+ * theta: * a1 = -0.16 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Chr, Table 4 * +--------------------------------------------------------------- * Cu++ Na+ * theta: * a1 = 0.037 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Cu++ H+ * theta: * a1 = 0.084 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93Bae/Rea, Table V, parameter set 11. * +--------------------------------------------------------------- * Mg++ Na+ * theta: * a1 = 0.070 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 87Pab/Pit * +--------------------------------------------------------------- * Na+ Mn++ * theta: * a1 = 0.0907 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Ni++ H+ * theta: * a1 = 0.069 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Roy/Cof, Table 2 * +--------------------------------------------------------------- * Ni++ K+ * theta: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Chr, Table 4 * +--------------------------------------------------------------- * Ni++ Na+ * theta: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr(2), Table 4 * +--------------------------------------------------------------- * * aa' combinations * *--------------------------------------------------------------- * AlO2- NO3- * theta: * a1 = 0.038 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Rus * +--------------------------------------------------------------- * AlO2- OH- * theta: * a1 = 0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Rus * +--------------------------------------------------------------- * Br- Cl- * theta: * a1 = 0.0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Br- OH- * theta: * a1 = -0.065 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Cl- ClO4- * theta: * a1 = 0.0341 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (Table I)) * +--------------------------------------------------------------- * Cl- CO3-- * theta: * a1 = -0.092 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 82pei/pit * +--------------------------------------------------------------- * Cl- HCO3- * theta: * a1 = 0.0359 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 82pei/pit * +--------------------------------------------------------------- * Cl- HSO4- * theta: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * Cl- NO3- * theta: * a1 = 0.016 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 116; 25C value) * +--------------------------------------------------------------- * Cl- OH- * theta: * a1 = -0.050 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 87Pab/Pit * +--------------------------------------------------------------- * ClO4- OH- * theta: * a1 = -0.032 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Kon/Kon (Table 4; 25C value) * +--------------------------------------------------------------- * Cl- SO4-- * theta: * a1 = 7.03278797E-02 * a2 = 1.82513459E+02 * a3 = 1.32573055E+00 * a4 = -2.33222702E-03 * * Source: refit of 89Gre/Mol [FitPitzerNC_XX_Cl_SO4.xls] * +--------------------------------------------------------------- * ClO4- SO4-- * theta: * a1 = 0.02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * CO3-- HCO3- * theta: * a1 = -0.04 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * CO3-- OH- * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * CO3-- SO4-- * theta: * a1 = 0.02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * CO3-- ClO4- * theta: * a1 = 0.07 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Kon/Kon (Table 4; 25C value) * +--------------------------------------------------------------- * HCO3- SO4-- * theta: * a1 = 0.01 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (p. 118; 25C value) * +--------------------------------------------------------------- * HCO3- ClO4- * theta: * a1 = 0.081 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Kon/Kon (Table 4; 25C value) * +--------------------------------------------------------------- * HSO4- SO4-- * theta: * a1 = -1.16842489E-01 * a2 = -3.09083341E+03 * a3 = -1.40020408E+01 * a4 = 1.54028230E-02 * * Source: refit of 94Hol/Mes [FitPitzerNC_XX_HSO4_SO4.xls] * +--------------------------------------------------------------- * OH- SO4-- * theta: * a1 = -0.013 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 87Pab/Pit * +--------------------------------------------------------------- * OH- Cr(OH)4- * theta: * a1 = 0.014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Hes, p. 359. * +--------------------------------------------------------------- * Cl- CrO4-- * theta: * a1 = 0.02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr/Iva, p. 992 * +--------------------------------------------------------------- * Cl- Cr2O7-- * theta: * a1 = 0.1 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 3 * +--------------------------------------------------------------- * Br- Cr2O7-- * theta: * a1 = -0.05 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 3 * +--------------------------------------------------------------- * Cl- MoO4-- * theta: * a1 = 0.035 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Gra/Mul, p.75 * +--------------------------------------------------------------- * * aa' combinations for actinides and other species * *--------------------------------------------------------------- * Cl- TcO4- * theta: * a1 = 0.067 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * SO4-- TcO4- * theta: * a1 = 0.179 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * SO4-- B(OH)4- * theta: * a1 = -0.012 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * SO4-- B3O3(OH)4- * theta: * a1 = 0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * SO4-- B4O5(OH)4-- * theta: * a1 = 0.12 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * Cl- B(OH)4- * theta: * a1 = -0.065 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * Cl- B3O3(OH)4- * theta: * a1 = 0.12 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * Cl- B4O5(OH)4-- * theta: * a1 = 0.074 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * Cl- NpO2(OH)2- * theta: * a1 = -0.24 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table VI) and 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * Cl- NpO2CO3- * theta: * a1 = -0.21 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table VI)and 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * Cl- NpO2(CO3)2--- * theta: * a1 = -0.26 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table VI)and 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * Cl- NpO2(CO3)3(5-) * theta: * a1 = -0.26 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Fel/Rai (Table VI)and 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * ClO4- Th(CO3)5(6-) * theta: * a1 = 5.5 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Fel/Rai (Table I) * +--------------------------------------------------------------- * CO3-- NpO2(CO3)3(5-) * theta: * a1 = -1.9 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Mah/Nov (Table 5) * +--------------------------------------------------------------- * HCO3- B3O3(OH)4- * theta: * a1 = -0.10 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * HCO3- B4O5(OH)4-- * theta: * a1 = -0.087 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 86Fel/Wea(Table 4) * +--------------------------------------------------------------- * nc and na combinations: lambda(nc) and lambda(na) * +--------------------------------------------------------------- * * Note 1: for each neutral n, lambda(n,i) must be set to zero * * for some ion i. All instances of lambdas for that neutral * * must be consistent with that convention. Usually this ion is * * H+ (Harvie-Moller-Weare convention), but sometimes it is * * Cl- (Clegg-Brimblecombe convention). At some future point, * * the same reference ion may be required for all neutrals. * * Note 2: the use of lambda values that are constant with * * respect to temperature is often satisfactory. * *--------------------------------------------------------------- * * nc combinations first, then na combinations * *--------------------------------------------------------------- * CO2(aq) Ca++ * lambda: * a1 = 2.30880472E-01 * a2 = 5.54029976E+02 * a3 = 2.36156590E+00 * a4 = -2.53647159E-03 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * CO2(aq) H+ * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93He/Mor (Table 4, p. 3546; thermodynamic convention) * +--------------------------------------------------------------- * CO2(aq) K+ * lambda: * a1 = 1.15440236E-01 * a2 = 2.77014988E+02 * a3 = 1.18078295E+00 * a4 = -1.26823580E-03 * * Source: Same as CO2(aq)-Na+; 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * CO2(aq) Mg++ * lambda: * a1 = 2.30880472E-01 * a2 = 5.54029976E+02 * a3 = 2.36156590E+00 * a4 = -2.53647159E-03 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * CO2(aq) Na+ * lambda: * a1 = 1.15440236E-01 * a2 = 2.77014988E+02 * a3 = 1.18078295E+00 * a4 = -1.26823580E-03 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * O2(aq) Al+++ * lambda: * a1 = 0.3095 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Ba++ * lambda: * a1 = 0.285 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Ca++ * lambda: * a1 = 0.2497 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) H+ * lambda: * a1 = 0.035284639 * a2 = 81.44999999 * a3 = -8.09461E-11 * a4 = 1.21206E-13 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ * lambda: * a1 = 1.51915E-01 * a2 = 1.99431E+02 * a3 = 7.64677E-10 * a4 = -1.14341E-12 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Li+ * lambda: * a1 = 0.149 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Mg++ * lambda: * a1 = 2.29806E-01 * a2 = 3.05513E+02 * a3 = -2.15815E-10 * a4 = 3.23403E-13 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ * lambda: * a1 = 1.60236E-01 * a2 = 7.28644E+01 * a3 = -6.16311E-01 * a4 = 1.84620E-03 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) NH4+ * lambda: * a1 = 0.0751 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * SiO2(aq) H+ * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Sch (thermodynamic convention) * +--------------------------------------------------------------- * SiO2(aq) Mg++ * lambda: * a1 = 0.082109605 * a2 = -3.83318E-09 * a3 = -2.32691E-11 * a4 = -0.0018133 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * SiO2(aq) Na+ * lambda: * a1 = -7.88994E-02 * a2 = -1.43923E-07 * a3 = -8.63577E-10 * a4 = 1.18667E-04 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * H3PO4(aq) H+ * lambda: * a1 = 0.29 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * * nc combinations for actinide species * *--------------------------------------------------------------- * Pu(OH)3(aq) Na+ * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Nd(OH)3(aq) Na+ * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Cm(OH)3(aq) Na+ * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Am(OH)3(aq) Na+ * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * UO2CO3(aq) Na+ * lambda: * a1 = 0.05 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * PuO2CO3(aq) Na+ * lambda: * a1 = 0.05 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * NpO2OH(aq) Na+ * lambda: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * * na combinations * *--------------------------------------------------------------- * CO2(aq) Cl- * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * * Note: The adopted convention for the lambda (CO2(aq)-Cl) value * * in 90Cor/dePab is zero; consistent with that of Clegg and * * Brimblecombe (1990). * +--------------------------------------------------------------- * CO2(aq) SO4-- * lambda: * a1 = 9.38550573E-02 * a2 = 6.40651636E+02 * a3 = 2.19629464E+00 * a4 = -1.83326325E-03 * * Source: 93Rum/Mau * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * O2(aq) Cl- * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * * Note: this lamda is zero by thermodynamic convention. * +--------------------------------------------------------------- * O2(aq) Br- * lambda: * a1 = -0.0347 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) CO3-- * lambda: * a1 = 0.09648925 * a2 = -277.074 * a3 = 2.030064E-10 * a4 = -3.034302E-13 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) HCO3- * lambda: * a1 = 0.0854 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) I- * lambda: * a1 = -0.0744 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) NO3- * lambda: * a1 = -0.0377 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) OH- * lambda: * a1 = 5.222539E-02 * a2 = 1.557100E+01 * a3 = -2.740323E-10 * a4 = 4.101025E-13 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) SO4-- * lambda: * a1 = 0.087774406 * a2 = -2.74085000E+02 * a3 = 1.32906590E-09 * a4 = -1.98727658E-12 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * CO2(aq) ClO4- * lambda: * a1 = -0.07 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Kon/Kon (Table 4; 25C value) * +--------------------------------------------------------------- * SiO2(aq) Cl- * lambda: * a1 = 1.42309E-01 * a2 = 1.67356E+02 * a3 = 1.50701E+00 * a4 = -3.21903E-03 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * SiO2(aq) NO3- * lambda: * a1 = 1.34079E-01 * a2 = 6.30150E+03 * a3 = 3.55262E+01 * a4 = -5.02191E-02 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * SiO2(aq) SO4-- * lambda: * a1 = 0.07759934 * a2 = 1.55517E-07 * a3 = 9.33172E-10 * a4 = 0.00055333 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * H3PO4(aq) H2PO4- * lambda: * a1 = -0.4 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * * na combinations for actinide species * *--------------------------------------------------------------- * Pu(OH)3(aq) Cl- * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Nd(OH)3(aq) Cl- * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Cm(OH)3(aq) Cl- * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * Am(OH)3(aq) Cl- * lambda: * a1 = -0.2 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1). * +--------------------------------------------------------------- * UO2CO3(aq) ClO4- * lambda: * a1 = 0.05 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * PuO2CO3(aq) ClO4- * lambda: * a1 = 0.05 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Pas/Czer (Table 6) * +--------------------------------------------------------------- * Th(SO4)2(aq) Cl- * lambda: * a1 = 0.29 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 99Fel/Rai (Table III) * +--------------------------------------------------------------- * Th(SO4)2(aq) HSO4- * lambda: * a1 = 0.68 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 99Fel/Rai (Table III) * +--------------------------------------------------------------- * NpO2OH(aq) Cl- * lambda: * a1 = -0.19 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 95Fan/Nec (Table 3) * +--------------------------------------------------------------- * nn combinations: lambda(nn) and mu(nnn) * +--------------------------------------------------------------- * CO2(aq) * lambda: * a1 = -1.14856224E-02 * a2 = 1.17299112E+03 * a3 = 5.62470009E+00 * a4 = -6.80012749E-03 * mu: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * CaCl2(aq) * lambda: * a1 = 3.7093994 * a2 = 5485.617426 * a3 = -1.01905E-10 * a4 = 0.019903147 * mu: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98ste/fel (Model 3) * * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] * +--------------------------------------------------------------- * H3PO4(aq) * lambda: * a1 = 0.0503 * a2 = 0 * a3 = 0 * a4 = 0 * mu: * a1 = 0.0109 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * SiO2(aq) * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * mu: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: None [template only] * +--------------------------------------------------------------- * nn' combinations: lambda(nn') * +--------------------------------------------------------------- * CO2(aq) SiO2(aq) * lambda: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: None [template only] * +--------------------------------------------------------------- * cc'a and aa'c combinations: psi(cc'a) and psi(aa'c) * +--------------------------------------------------------------- * * Note: The uncertainties in psi values are often relatively * * high. Constant psi values may suffice over a temperature * * range. However, the use of 25C values at higher temperatures * * can be problematic. This is especially true if the concentration * * ranges permitted by mineral solubilities increase signficantly * * limited concentration ranges increase significantly with * * with temperature. Because the psi parameter is third-order * * in concentration, the usual high relative error can lead * * to catastrophic results at high concentration at higher * * temperature. If a psi parameter is not constrained by real * * data at higher temperature, it is often better to ignore * * the parameter than to try to use the 25C value. * *--------------------------------------------------------------- * * cc'a combinations * *--------------------------------------------------------------- * Ca++ K+ Cl- * psi: * a1 = -4.31889754E-02 * a2 = -2.70770507E+01 * a3 = -3.63797881E-12 * a4 = 3.55271368E-15 * * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_K_Ca_Cl.xls] * +--------------------------------------------------------------- * Ca++ Na+ Cl- * psi: * a1 = -3.00000000E-03 * a2 = 0. * a3 = 1.13686838E-13 * a4 = -6.66133815E-16 * * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_Ca_Cl.xls] * +--------------------------------------------------------------- * Ca++ Na+ SO4-- * psi: * a1 = -1.20000000E-02 * a2 = 0.00000000E+00 * a3 = 4.54747351E-13 * a4 = -2.66453526E-15 * * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_Ca_SO4.xls] * +--------------------------------------------------------------- * K+ Mg++ Cl- * psi: * a1 = -0.022 * a2 = -14.27 * a3 = 0.0 * a4 = 0.0 * * Source: conversion of 87Pab/Pit data to 25C-centric form * * [Pabalan_icf_TJW.xls] * +--------------------------------------------------------------- * K+ Na+ Cl- * psi: * a1 = -3.69149429E-03 * a2 = -5.10212917E+00 * a3 = -3.41060513E-13 * a4 = 6.66133815E-16 * * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_K_Cl.xls] * +--------------------------------------------------------------- * K+ Na+ SO4-- * psi: * a1 = 7.32101065E-03 * a2 = -7.16090806E+01 * a3 = -3.94156322E-01 * a4 = 6.06678643E-04 * * Source: refit of 89Gre/Mol [FitPitzerNC_MMX_Na_K_SO4.xls] * +--------------------------------------------------------------- * Mg++ Na+ Cl- * psi: * a1 = -0.012 * a2 = -9.51 * a3 = 0.0 * a4 = 0.0 * * Source: conversion of 87Pab/Pit data to 25C-centric form * * [Pabalan_icf_TJW.xls] * +--------------------------------------------------------------- * * cc'a combinations for actinides and other species * *--------------------------------------------------------------- * H+ Na+ HSO4- * psi: * a1 = -0.0129 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * H+ Na+ ClO4- * psi: * a1 = -0.016 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 01Rai/Moo (Table 1) * +--------------------------------------------------------------- * Ca++ Na+ ClO4- * psi: * a1 = -0.02 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 99Kon/Kon (Table 4) * +--------------------------------------------------------------- * Na+ HCO3- ClO4- * psi: * a1 = -0.019 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 99Kon/Kon (Table 4) * +--------------------------------------------------------------- * Na+ PuO2++ ClO4- * psi: * a1 = -0.0437 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Pas/Cze (Table 6) * +--------------------------------------------------------------- * H+ UO2++ ClO4- * psi: * a1 = -0.0319 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Cr+++ Na+ Cl- * psi: * a1 = 0.01 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 03Chr, p. 916. * +--------------------------------------------------------------- * Cr+++ K+ Cl- * psi: * a1 = -0.01 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 03Chr, p. 916. * +--------------------------------------------------------------- * Cs+ Na+ ClO4- * psi: * a1 = 0.0026 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Kon/Nec Table I * +--------------------------------------------------------------- * Cs+ Na+ Cl- * psi: * a1 = -0.00135 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ Na+ SO4-- * psi: * a1 = 0.0023 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ K+ Cl- * psi: * a1 = -0.0013 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ K+ SO4-- * psi: * a1 = -0.0042 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ Mg++ Cl- * psi: * a1 = -0.044 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * Cs+ Mg++ SO4-- * psi: * a1 = -0.080 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(2) (Table 2) * +--------------------------------------------------------------- * H+ Th++++ Cl- * psi: * a1 = 0.37 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 92Roy/Vog (Table II) * +--------------------------------------------------------------- * Na+ Pu+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Nd+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Cm+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Am+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ Pu+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ Nd+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ Cm+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ Am+++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ PuCl++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ NdCl++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ CmCl++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ AmCl++ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ PuCl2+ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ NdCl2+ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ CmCl2+ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Ca++ AmCl2+ Cl- * psi: * a1 = 0.0 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Fan/Kim (Table 1) * +--------------------------------------------------------------- * Na+ Th++++ Cl- * psi: * a1 = 0.21 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Rai/Fel(1) (Table 3) * +--------------------------------------------------------------- * Na+ UO2++ ClO4- * psi: * a1 = -0.0437 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source 88Kim/Fre(2) * +--------------------------------------------------------------- * Mg++ Th++++ Cl- * psi: * a1 = 0.21 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 97Rai/Fel (Table 3) * +--------------------------------------------------------------- * H+ Gd+++ Cl- * psi: * a1 = 0.14 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 00Roy/Gre (Table III) * +--------------------------------------------------------------- * Al+++ K+ Cl- * psi: * a1 = -0.060 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 01Chr.2, Table 4 * +--------------------------------------------------------------- * Al+++ Mg++ Cl- * psi: * a1 = -0.024 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 01Chr.2, Table 4 * +--------------------------------------------------------------- * Ba++ H+ Cl- * psi: * a1 = -0.0081 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Na+ Co++ Cl- * psi: * a1 = -0.0056 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Ca++ Co++ Cl- * psi: * a1 = -0.0332 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 88Kim/Fre(2) (Table IV) * +--------------------------------------------------------------- * Co++ K+ Cl- * psi: * a1 = -0.0315 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Sar/Ana, Table II * +--------------------------------------------------------------- * Co++ H+ Cl- * psi: * a1 = 0.0075 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Cu++ Na+ Cl- * psi: * a1 = -0.0129 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2), Table IV * +--------------------------------------------------------------- * Cu++ Na+ SO4-- * psi: * a1 = -0.0235 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Chr, Table 4 * +--------------------------------------------------------------- * Cu++ K+ Cl- * psi: * a1 = -0.001 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Chr, Table 4 * +--------------------------------------------------------------- * Cu++ K+ SO4-- * psi: * a1 = 0.060 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Chr, Table 4 * +--------------------------------------------------------------- * Cu++ H+ HSO4- * psi: * a1 = -0.019 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93Bae/Rea, Table V, parameter set 11 * +--------------------------------------------------------------- * Mg++ Na+ TcO4- * psi: * a1 = -0.020 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Mg++ H+ Cl- * psi: * a1 = -0.011 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 84Har/Mol/Wea as quoted in 03Alt/Met, Table 1 * +--------------------------------------------------------------- * Mg++ MgOH+ Cl- * psi: * a1 = 0.028 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 84Har/Mol/Wea as quoted in 03Alt/Met, Table 1 * +--------------------------------------------------------------- * Na+ Mn++ Cl- * psi: * a1 = -0.0190 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Ni++ H+ Cl- * psi: * a1 = 0.0044 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 88Kim/Fre(2) Table IV * +--------------------------------------------------------------- * Ni++ K+ Cl- * psi: * a1 = -0.031 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Christov, Table 4 * +--------------------------------------------------------------- * Ni++ K+ SO4-- * psi: * a1 = -0.069 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 99Christov, Table 4 * +--------------------------------------------------------------- * Ni++ Na+ SO4-- * psi: * a1 = -0.015 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr(2), Table 4 * +--------------------------------------------------------------- * Ni++ H+ Br- * psi: * a1 = 0.06 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Roy/Cof, Table 2 * +--------------------------------------------------------------- * * caa' combinations * *--------------------------------------------------------------- * Ca++ Cl- SO4-- * psi: * a1 = -1.80000000E-02 * a2 = -6.98491931E-10 * a3 = -2.72848411E-12 * a4 = 1.77635684E-15 * * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_Ca_Cl_SO4.xls] * +--------------------------------------------------------------- * K+ Cl- SO4-- * psi: * a1 = -1.61523116E-03 * a2 = 3.75619614E+01 * a3 = 2.89901436E-12 * a4 = 2.84698333E-04 * * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_K_Cl_SO4.xls] * +--------------------------------------------------------------- * Mg++ Cl- SO4-- * psi: * a1 = -0.00796 * a2 = 32.63 * a3 = 0. * a4 = 0. * * Source: conversion of 87Pab/Pit data to 25C-centric form * * [Pabalan_icf_TJW.xls] * +--------------------------------------------------------------- * Na+ AlO2- NO3- * psi: * a1 = 0.0066 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Rus * +--------------------------------------------------------------- * Na+ Cl- NO3- * psi: * a1 = -0.006 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 91Pit (Table 16, p. 116) * +--------------------------------------------------------------- * Na+ HCO3- Cl- * psi: * a1 = -0.0143 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 82pei/pit * +--------------------------------------------------------------- * Na+ CO3-- Cl- * psi: * a1 = 0.016 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 99kon/kon * +--------------------------------------------------------------- * Na+ AlO2- OH- * psi: * a1 = -0.0048 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Rus * +--------------------------------------------------------------- * Na+ Cl- OH- * psi: * a1 = -0.00601 * a2 = -9.93 * a3 = 0.0 * a4 = 0.0 * * Source: conversion of 87Pab/Pit data to 25C-centric form * * [Pabalan_icf_TJW.xls] * +--------------------------------------------------------------- * Na+ Cl- SO4-- * psi: * a1 = -9.08854947E-03 * a2 = -7.86141517E+01 * a3 = -5.51999137E-01 * a4 = 9.46106050E-04 * * * Source: refit of 89Gre/Mol [FitPitzerNC_MXX_Na_Cl_SO4.xls] * +--------------------------------------------------------------- * Na+ HSO4- SO4-- * psi: * a1 = 1.43652661E-02 * a2 = 2.58084011E+02 * a3 = 1.16443706E+00 * a4 = -1.25523553E-03 * * Source: refit of 94Hol/Mes [FitPitzerNC_MXX_Na_HSO4_SO4.xls] * +--------------------------------------------------------------- * Na+ OH- SO4-- * psi: * a1 = -0.0091 * a2 = -11.69 * a3 = 0.0 * a4 = 0.0 * * Source: conversion of 87Pab/Pit data to 25C-centric form * * [Pabalan_icf_TJW.xls] * +--------------------------------------------------------------- * * caa' combinations for actinides and other species * *--------------------------------------------------------------- * H+ HSO4- SO4-- * psi: * a1 = 0.02781 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93Bae/Rea, Table I. (same as 93Hov/Pit). * +--------------------------------------------------------------- * Na+ ClO4- SO4-- * psi: * a1 = 0.0014 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 95Rai/Fel (Table IV) * +--------------------------------------------------------------- * Na+ B(OH)4- Cl- * psi: * a1 = -0.0073 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 86Fel/Wea (Table 4) * +--------------------------------------------------------------- * Cs+ TcO4- Cl- * psi: * a1 = -0.0011 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (p. 567) * +--------------------------------------------------------------- * Cs+ ClO4- Cl- * psi: * a1 = 0.0023 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (p. 571) * +--------------------------------------------------------------- * Na+ ClO4- Cl- * psi: * a1 = -0.0057 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Na+ TcO4- Cl- * psi: * a1 = -0.0085 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 97Kon/Nec (Table I) * +--------------------------------------------------------------- * K+ TcO4- Cl- * psi: * a1 = -0.011 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Mg++ TcO4- Cl- * psi: * a1 = -0.0115 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Ca++ TcO4- Cl- * psi: * a1 = -0.033 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Na+ B3O3(OH)4- Cl- * psi: * a1 = -0.024 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 86Fel/Wea (Table 4) * +--------------------------------------------------------------- * Na+ B4O5(OH)4-- Cl- * psi: * a1 = 0.026 * a2 = 0.0 * a3 = 0.0 * a4 = 0.0 * * Source: 86Fel/Wea (Table 4) * +--------------------------------------------------------------- * Na+ TcO4- SO4-- * psi: * a1 = -0.003 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * K+ TcO4- SO4-- * psi: * a1 = 0.002 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Mg++ TcO4- SO4-- * psi: * a1 = -0.030 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Cs+ TcO4- SO4-- * psi: * a1 = 0.024 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(2) (Table 3) * +--------------------------------------------------------------- * Ca++ TcO4- SO4-- * psi: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Nec/Kon(1) (Table IV) * +--------------------------------------------------------------- * Na+ OH- Cr(OH)4- * psi: * a1 = -0.0048 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Rai/Hes, Table IV * +--------------------------------------------------------------- * K+ Cl- CrO4-- * psi: * a1 = 0.035 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr/Iva, p. 993 * +--------------------------------------------------------------- * Na+ Cl- CrO4-- * psi: * a1 = -0.004 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 02Chr/Iva, p. 992 * +--------------------------------------------------------------- * K+ Cl- Cr2O7-- * psi: * a1 = -0.70 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 3 * +--------------------------------------------------------------- * K+ Br- Cr2O7-- * psi: * a1 = -0.70 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 3 * +--------------------------------------------------------------- * K+ SO4-- Cr2O7-- * psi: * a1 = -0.70 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 98Chr, Table 3 * +--------------------------------------------------------------- * Cu++ Cl- SO4-- * psi: * a1 = 0.01 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 00Chr, Table 4 * +--------------------------------------------------------------- * Na+ Cl- MoO4-- * psi: * a1 = 0.0032 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 92Gra/Mul, p.75 * +--------------------------------------------------------------- * nca combinations: zeta(nca) * +--------------------------------------------------------------- * CO2(aq) Na+ Cl- * zeta: * a1 = -7.56938326E-03 * a2 = 0 * a3 = 0 * a4 = 6.05286344E-06 * * Source: 90Cor/dePab * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * CO2(aq) Na+ SO4-- * zeta: * a1 = -1.0500E-02 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 93Rum/Mau * * [FitPitzerMX_Ca-HCO3_NMX_CO2_CFJC2.xls] * +--------------------------------------------------------------- * O2(aq) Ba++ Cl- * zeta: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Ca++ Cl- * zeta: * a1 = -0.0169 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Ca++ NO3- * zeta: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) H+ Cl- * zeta: * a1 = -0.0077 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ Br- * zeta: * a1 = -0.00541 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ Cl- * zeta: * a1 = -0.0211 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ OH- * zeta: * a1 = -7.06411904E-03 * a2 = -1.50750433E+01 * a3 = -4.52071983E-02 * a4 = 4.50984598E-05 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ NO3- * zeta: * a1 = -0.0281 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) K+ SO4-- * zeta: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Li+ Cl- * zeta: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ Br- * zeta: * a1 = -0.00909 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ Cl- * zeta: * a1 = -9.18665101E-03 * a2 = -2.73899999E+00 * a3 = 3.25992090E-11 * a4 = -4.87958604E-14 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ CO3-- * zeta: * a1 = -0.0181 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ HCO3- * zeta: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ NO3- * zeta: * a1 = -0.012 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ OH- * zeta: * a1 = -0.0125 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) Na+ SO4-- * zeta: * a1 = -0.046 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * +--------------------------------------------------------------- * O2(aq) NH4+ SO4-- * zeta: * a1 = 0. * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 90Clegg/Brimb [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * * NOTE: The above value for a1 is actually -0.028 per [FitPitzerNC_lambdas_zetas_O2_CFJC.xls] * * See also ANL-EBS-MD-000045 Rev 03 * +--------------------------------------------------------------- * SiO2(aq) H+ NO3- * zeta: * a1 = -0.0033 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * SiO2(aq) Mg++ Cl- * zeta: * a1 = -0.051469246 * a2 = 1.49594E-08 * a3 = 8.98686E-11 * a4 = 0.000594133 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * SiO2(aq) Na+ Cl- * zeta: * a1 = -8.47766E-15 * a2 = -1.84314E-08 * a3 = -1.10633E-10 * a4 = -0.0002 * * Source: 94Fel/Sch [Pitzer_NMX_SiO2.xls] * * Comment: refit valid to 100C. * +--------------------------------------------------------------- * nnn' combinations: mu(nnn') * +--------------------------------------------------------------- * CO2(aq) CO2(aq) SiO2(aq) * mu: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: None [template] * +--------------------------------------------------------------- * SiO2(aq) SiO2(aq) CO2(aq) * mu: * a1 = 0 * a2 = 0 * a3 = 0 * a4 = 0 * * Source: None [template] * +-------------------------------------------------------------------- * elements * +-------------------------------------------------------------------- * O 15.99940 * Al 26.98154 * Ba 137.32700 * Br 79.90400 * C 12.01100 * Ca 40.07800 * Cl 35.45270 * Cr 51.99610 * Cs 132.90543 * F 18.99840 * Fe 55.84700 * H 1.00794 * I 126.90447 * K 39.09830 * Li 6.94100 * Mg 24.30500 * Mn 54.93805 * Mo 95.94000 * N 14.00674 * Na 22.98977 * P 30.97376 * Rb 85.46780 * S 32.06600 * Si 28.08550 * Sr 87.62000 * B 10.81100 * Am 243. * Cm 247. * Gd 157.25000 * Nd 144.24000 * Np 237. * Pu 244. * Tc 99. * Th 232.03810 * U 238.02890 * Co 58.93320 * Cu 63.54600 * Ni 58.69340 * Zn 65.39000 * Zr 91.22400 * +-------------------------------------------------------------------- * basis species * +-------------------------------------------------------------------- * H2O * charge = 0.0 * **** * 2 element(s): * 2.0000 H 1.0000 O * **** * +-------------------------------------------------------------------- * Al+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Al * **** * +-------------------------------------------------------------------- * Ba++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Ba * **** * +-------------------------------------------------------------------- * Br- * charge = -1.0 * **** * 1 element(s): * 1.0000 Br * **** * +-------------------------------------------------------------------- * HCO3- * charge = -1.0 * **** * 3 element(s): * 1.0000 C 1.0000 H 3.0000 O * **** * +-------------------------------------------------------------------- * Ca++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Ca * **** * +-------------------------------------------------------------------- * Cl- * charge = -1.0 * **** * 1 element(s): * 1.0000 Cl * **** * +-------------------------------------------------------------------- * Cr+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Cr * **** * +-------------------------------------------------------------------- * Cs+ * charge = 1.0 * **** * 1 element(s): * 1.0000 Cs * **** * +-------------------------------------------------------------------- * F- * charge = -1.0 * **** * 1 element(s): * 1.0000 F * **** * +-------------------------------------------------------------------- * Fe++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Fe * **** * +-------------------------------------------------------------------- * H+ * charge = 1.0 * **** * 1 element(s): * 1.0000 H * **** * +-------------------------------------------------------------------- * I- * charge = -1.0 * **** * 1 element(s): * 1.0000 I * **** * +-------------------------------------------------------------------- * K+ * charge = 1.0 * **** * 1 element(s): * 1.0000 K * **** * +-------------------------------------------------------------------- * Li+ * charge = 1.0 * **** * 1 element(s): * 1.0000 Li * **** * +-------------------------------------------------------------------- * Mg++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Mg * **** * +-------------------------------------------------------------------- * Mn++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Mn * **** * +-------------------------------------------------------------------- * MoO4-- * charge = -2.0 * **** * 2 element(s): * 1.0000 Mo 4.0000 O * **** * +-------------------------------------------------------------------- * NO3- * charge = -1.0 * **** * 2 element(s): * 1.0000 N 3.0000 O * **** * +-------------------------------------------------------------------- * Na+ * charge = 1.0 * **** * 1 element(s): * 1.0000 Na * **** * +-------------------------------------------------------------------- * HPO4-- * charge = -2.0 * **** * 3 element(s): * 1.0000 H 4.0000 O 1.0000 P * **** * +-------------------------------------------------------------------- * Rb+ * charge = 1.0 * **** * 1 element(s): * 1.0000 Rb * **** * +-------------------------------------------------------------------- * SO4-- * charge = -2.0 * **** * 2 element(s): * 4.0000 O 1.0000 S * **** * +-------------------------------------------------------------------- * SiO2(aq) * charge = 0.0 * **** * 2 element(s): * 2.0000 O 1.0000 Si * **** * +-------------------------------------------------------------------- * Sr++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Sr * **** * +-------------------------------------------------------------------- * B(OH)3(aq) * charge = 0.0 * **** * 3 element(s): * 1.0000 B 3.0000 H 3.0000 O * **** * +-------------------------------------------------------------------- * Am+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Am * **** * +-------------------------------------------------------------------- * Cm+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Cm * **** * +-------------------------------------------------------------------- * Gd+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Gd * **** * +-------------------------------------------------------------------- * Nd+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Nd * **** * +-------------------------------------------------------------------- * NpO2+ * charge = 1.0 * **** * 2 element(s): * 1.0000 Np 2.0000 O * **** * +-------------------------------------------------------------------- * PuO2+ * charge = 1.0 * **** * 2 element(s): * 1.0000 Pu 2.0000 O * **** * +-------------------------------------------------------------------- * TcO4- * charge = -1.0 * **** * 2 element(s): * 4.0000 O 1.0000 Tc * **** * +-------------------------------------------------------------------- * Th++++ * charge = 4.0 * **** * 1 element(s): * 1.0000 Th * **** * +-------------------------------------------------------------------- * UO2++ * charge = 2.0 * **** * 2 element(s): * 2.0000 O 1.0000 U * **** * +-------------------------------------------------------------------- * Co++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Co * **** * +-------------------------------------------------------------------- * Cu++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Cu * **** * +-------------------------------------------------------------------- * Ni++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Ni * **** * +-------------------------------------------------------------------- * Zn++ * charge = 2.0 * **** * 1 element(s): * 1.0000 Zn * **** * +-------------------------------------------------------------------- * Zr++++ * charge = 4.0 * **** * 1 element(s): * 1.0000 Zr * **** * +-------------------------------------------------------------------- * O2(g) * charge = 0.0 * **** * 1 element(s): * 2.0000 O * **** * +-------------------------------------------------------------------- * auxiliary basis species * +-------------------------------------------------------------------- * ClO4- * charge = -1.0 * **** * 2 element(s): * 1.0000 Cl 4.0000 O * **** * 3 species in reaction: * -1.0000 ClO4- 1.0000 Cl- * 2.0000 O2(g) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 22.1034 21.5057 20.7973 20.1214 * 19.4174 18.8212 18.2962 17.8103 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CrO4-- * sp.type = aux * charge = -2.0 * **** * 2 element(s): * 1.0000 Cr 4.0000 O * **** * 5 species in reaction: * -1.0000 CrO4-- -5.0000 H+ * 0.7500 O2(g) 1.0000 Cr+++ * 2.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.3037 11.8888 10.4704 9.3902 * 8.5746 8.1635 8.0620 8.2996 * * Source: data0.ymp.R2; reversed sign * +-------------------------------------------------------------------- * Fe+++ * charge = 3.0 * **** * 1 element(s): * 1.0000 Fe * **** * 5 species in reaction: * -1.0000 Fe+++ -0.5000 H2O * 0.2500 O2(g) 1.0000 Fe++ * 1.0000 H+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -9.3693 -7.7654 -5.9151 -4.2176 * -2.5286 -1.1656 -0.0198 0.9786 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * H2(aq) * charge = 0.0 * **** * 1 element(s): * 2.0000 H * **** * 3 species in reaction: * -1.0000 H2(aq) -0.5000 O2(g) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 49.1500 44.6575 39.4400 34.6224 * 29.8242 25.9892 22.8409 20.1881 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HPO3-- * sp.type = aux * charge = -2.0 * **** * 3 element(s): * 1.0000 H 3.0000 O 1.0000 P * **** * 3 species in reaction: * -1.0000 HPO3-- -0.5000 O2(g) * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 53.7617 48.6057 42.6351 37.1358 * 31.6711 27.3143 23.7497 20.7711 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HS- * sp.type = aux * charge = -1.0 * **** * 2 element(s): * 1.0000 H 1.0000 S * **** * 4 species in reaction: * -1.0000 HS- -2.0000 O2(g) * 1.0000 H+ 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 146.7859 132.5203 116.0105 100.8144 * 85.7147 73.6540 63.7280 55.2988 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mn+++ * sp.type = aux * charge = 3.0 * **** * 1 element(s): * 1.0000 Mn * **** * 5 species in reaction: * -1.0000 Mn+++ -0.5000 H2O * 0.2500 O2(g) 1.0000 H+ * 1.0000 Mn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.9465 4.7324 5.6681 6.5533 * 7.4678 8.2424 8.9310 9.5653 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MnO4-- * sp.type = aux * * revised = 11-jul-2000 * charge = -2.0 * **** * 2 element(s): * 1.0000 Mn 4.0000 O * **** * 5 species in reaction: * -1.0000 MnO4-- -4.0000 H+ * 1.0000 Mn++ 1.0000 O2(g) * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 37.5469 35.2396 32.8320 30.8816 * 29.2557 28.2614 27.7523 27.7201 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NH4+ * charge = 1.0 * **** * 2 element(s): * 4.0000 H 1.0000 N * **** * 5 species in reaction: * -1.0000 NH4+ 2.0000 H+ * 1.0000 H2O 1.0000 NO3- * -2.0000 O2(g) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 52.7954 47.0625 40.4141 34.2836 * 28.1770 23.2805 19.2218 15.7197 * * Source: data0.ymp.R2 * * (Obtained by combining the reactions on data0.ymp.R2 for NH4+ and NH3(aq)) * * [AuxBasisSpecies.xls] * +-------------------------------------------------------------------- * NO2- * charge = -1.0 * **** * 2 element(s): * 1.0000 N 2.0000 O * **** * 3 species in reaction: * -1.0000 NO2- -0.5000 O2(g) * 1.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 15.4265 13.7857 11.9100 10.2042 * 8.5327 7.2212 6.1674 5.3062 * * Source: data0.ymp.R2 * * (Obtained by combining the reactions on data0.ymp.R2 for NO2- and NO3-) * * [AuxBasisSpecies.xls] * +-------------------------------------------------------------------- * SO3-- * sp.type = aux * charge = -2.0 * **** * 2 element(s): * 3.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 SO3-- -0.5000 O2(g) * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 49.5676 45.1752 40.1313 35.5297 * 31.0086 27.4518 24.5835 22.2231 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Am++ * sp.type = aux * charge = 2.0 * **** * 1 element(s): * 1.0000 Am * **** * 5 species in reaction: * -1.0000 Am++ -1.0000 H+ * -0.2500 O2(g) 0.5000 H2O * 1.0000 Am+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 66.1230 59.6550 52.1783 45.3165 * 38.5253 33.1271 28.7110 25.0128 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Am++++ * sp.type = aux * charge = 4.0 * **** * 1 element(s): * 1.0000 Am * **** * 5 species in reaction: * -1.0000 Am++++ -0.5000 H2O * 0.2500 O2(g) 1.0000 Am+++ * 1.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 24.4899 23.4320 22.1496 20.9176 * 19.6484 18.6122 17.7614 17.0643 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmO2+ * sp.type = aux * charge = 1.0 * **** * 2 element(s): * 1.0000 Am 2.0000 O * **** * 5 species in reaction: * -1.0000 AmO2+ -2.0000 H+ * 0.5000 O2(g) 1.0000 Am+++ * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 18.4277 16.8332 15.0507 13.4700 * 11.9471 10.7457 9.7386 8.8443 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmO2++ * sp.type = aux * charge = 2.0 * **** * 2 element(s): * 1.0000 Am 2.0000 O * **** * 5 species in reaction: * -1.0000 AmO2++ -1.0000 H+ * 0.5000 H2O 0.7500 O2(g) * 1.0000 Am+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 24.7620 23.0358 21.0145 19.1413 * 17.2626 15.7368 14.4484 13.3263 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * BH4- * sp.type = aux * charge = -1.0 * **** * 2 element(s): * 1.0000 B 4.0000 H * **** * 5 species in reaction: * -1.0000 BH4- -2.0000 O2(g) * -1.0000 H+ 1.0000 B(OH)3(aq) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 253.9170 231.3073 205.4201 181.8507 * 158.7428 140.6243 126.1057 114.3374 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Np+++ * sp.type = aux * * EQ3/6 = ymp.R0, ymp.R2 * YMP Qualification status = Q * * mol.wt. = 237.000 g/mol * * DHazero = 9.0 * charge = 3.0 * **** * 1 element(s): * 1.0000 Np * **** * 5 species in reaction: * -1.0000 Np+++ -1.0000 H2O * -0.5000 O2(g) 2.0000 H+ * 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 30.2579 27.6311 24.5634 21.7116 * 18.8682 16.6225 14.8388 13.4272 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Np++++ * sp.type = aux * charge = 4.0 * **** * 1 element(s): * 1.0000 Np * **** * 5 species in reaction: * -1.0000 Np++++ -1.5000 H2O * -0.2500 O2(g) 3.0000 H+ * 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.3964 10.5500 10.6102 10.5572 * 10.4156 10.2690 10.1733 10.1622 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NpO2++ * sp.type = aux * charge = 2.0 * **** * 2 element(s): * 1.0000 Np 2.0000 O * **** * 5 species in reaction: * -1.0000 NpO2++ -0.5000 H2O * 0.2500 O2(g) 1.0000 H+ * 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -1.6314 -1.1851 -0.7603 -0.4470 * -0.2064 -0.0606 0.0386 0.1247 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * PO4--- * charge = -3.0 * **** * 2 element(s): * 4.0000 O 1.0000 P * **** * 3 species in reaction: * -1.0000 PO4--- -1.0000 H+ * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 12.6143 12.3218 12.1388 12.1176 * 12.2727 12.5798 13.0291 13.6570 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pu+++ * sp.type = aux * charge = 3.0 * **** * 1 element(s): * 1.0000 Pu * **** * 5 species in reaction: * -1.0000 Pu+++ -1.0000 H2O * -0.5000 O2(g) 2.0000 H+ * 1.0000 PuO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 6.8918 6.3912 5.7651 5.1429 * 4.4937 3.9785 3.5945 3.3384 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pu++++ * sp.type = aux * charge = 4.0 * **** * 1 element(s): * 1.0000 Pu * **** * 5 species in reaction: * -1.0000 Pu++++ -1.5000 H2O * -0.2500 O2(g) 3.0000 H+ * 1.0000 PuO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 2.3229 3.3087 4.3247 5.1444 * 5.8616 6.3924 6.8445 7.2858 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * PuO2++ * sp.type = aux * charge = 2.0 * **** * 2 element(s): * 2.0000 O 1.0000 Pu * **** * 5 species in reaction: * -1.0000 PuO2++ -0.5000 H2O * 0.2500 O2(g) 1.0000 H+ * 1.0000 PuO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -5.8743 -4.9576 -3.9924 -3.1857 * -2.4595 -1.9308 -1.5218 -1.1800 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * TcO++ * sp.type = aux * charge = 2.0 * **** * 2 element(s): * 1.0000 O 1.0000 Tc * **** * 5 species in reaction: * -1.0000 TcO++ -1.5000 H2O * -0.7500 O2(g) 1.0000 TcO4- * 3.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 28.8779 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U++++ * sp.type = aux * charge = 4.0 * **** * 1 element(s): * 1.0000 U * **** * 5 species in reaction: * -1.0000 U++++ -1.0000 H2O * -0.5000 O2(g) 1.0000 UO2++ * 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 34.7704 32.5032 29.8712 27.4343 * 25.0144 23.1150 21.6202 20.4500 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * O2(aq) * charge = 0.0 * **** * 1 element(s): * 2.0000 O * **** * 2 species in reaction: * -1.0000 O2(aq) 1.0000 O2(g) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 2.6567 2.8983 3.0633 3.1076 * 3.0354 2.8742 2.6488 2.3537 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * OH- * charge = -1.0 * **** * 2 element(s): * 1.0000 H 1.0000 O * **** * 3 species in reaction: * -1.0000 OH- -1.0000 H+ * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 14.9398 13.9951 13.0272 12.2551 * 11.6308 11.2836 11.1675 11.3002 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CO3-- * charge = -2.0 * **** * 2 element(s): * 1.0000 C 3.0000 O * **** * 3 species in reaction: * -1.0000 CO3-- -1.0000 H+ * 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 10.6241 10.3288 10.1304 10.0836 * 10.2003 10.4648 10.8707 11.4638 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * aqueous species * +-------------------------------------------------------------------- * AlO2- * charge = -1.0 * **** * 2 element(s): * 1.0000 Al 2.0000 O * **** * 4 species in reaction: * -1.0000 AlO2- -4.0000 H+ * 1.0000 Al+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 22.8790 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table 5.1.1 * +-------------------------------------------------------------------- * AlOH++ * charge = 2.0 * **** * 3 element(s): * 1.0000 Al 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 AlOH++ -1.0000 H+ * 1.0000 Al+++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.9570 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table 5.1.1 * +-------------------------------------------------------------------- * AlO+ * charge = 1.0 * **** * 2 element(s): * 1.0000 Al 1.0000 O * **** * 4 species in reaction: * -1.0000 AlO+ -2.0000 H+ * 1.0000 Al+++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 10.5940 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table 5.1.1 * +-------------------------------------------------------------------- * HAlO2(aq) * charge = 0.0 * **** * 3 element(s): * 1.0000 Al 2.0000 O 1.0000 H * **** * 4 species in reaction: * -1.0000 HAlO2(aq) -3.0000 H+ * 1.0000 Al+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 16.4320 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table 5.1.1 * +-------------------------------------------------------------------- * AlF++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Al 1.0000 F * **** * 3 species in reaction: * -1.0000 AlF++ 1.0000 Al+++ * 1.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -7.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AlF2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Al 2.0000 F * **** * 3 species in reaction: * -1.0000 AlF2+ 1.0000 Al+++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AlF3(aq) * sp.type = aqueous * charge = 0.0 * **** * 2 element(s): * 1.0000 Al 3.0000 F * **** * 3 species in reaction: * -1.0000 AlF3(aq) 1.0000 Al+++ * 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -16.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AlF4- * sp.type = aqueous * charge = -1.0 * **** * 2 element(s): * 1.0000 Al 4.0000 F * **** * 3 species in reaction: * -1.0000 AlF4- 1.0000 Al+++ * 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -19.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * * data0.ymp.R2 = -19.1 * +-------------------------------------------------------------------- * B(OH)4- * charge = -1.0 * **** * 3 element(s): * 1.0000 B 4.0000 H 4.0000 O * **** * 4 species in reaction: * -1.0000 B(OH)4- 1.0000 H2O * -1.0000 H+ 1.0000 B(OH)3(aq) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.2390 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * B3O3(OH)4- * charge = -1.0 * **** * 3 element(s): * 3.0000 B 4.0000 H 7.0000 O * **** * 4 species in reaction: * -1.0000 B3O3(OH)4- -2.0000 H2O * -1.0000 H+ 3.0000 B(OH)3(aq) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.6188 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * B4O5(OH)4-- * charge = -2.0 * **** * 3 element(s): * 4.0000 B 4.0000 H 9.0000 O * **** * 4 species in reaction: * -1.0000 B4O5(OH)4-- -3.0000 H2O * -2.0000 H+ 4.0000 B(OH)3(aq) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 16.2554 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * CaB(OH)4+ * charge = 1.0 * **** * 4 element(s): * 1.0000 Ca 1.0000 B 4.0000 H * 4.0000 O * **** * 5 species in reaction: * -1.0000 CaB(OH)4+ 1.0000 Ca++ * -1.0000 H+ 1.0000 B(OH)3(aq) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5886 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * CaCO3(aq) * charge = 0.0 * **** * 3 element(s): * 1.0000 C 1.0000 Ca 3.0000 O * **** * 4 species in reaction: * -1.0000 CaCO3(aq) -1.0000 H+ * 1.0000 Ca++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 7.5046 7.0017 6.4546 5.9746 * 5.4924 5.0570 4.5885 3.9784 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CaOH+ * charge = 1.0 * **** * 3 element(s): * 1.0000 Ca 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 CaOH+ -1.0000 H+ * 1.0000 Ca++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 14.0851 12.8333 11.4163 10.1423 * 8.9034 7.9283 7.1264 6.4342 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CaSO4(aq) * charge = 0.0 * **** * 3 element(s): * 1.0000 Ca 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 CaSO4(aq) 1.0000 Ca++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.2151 -1.6503 -2.1498 -2.6059 * -3.0548 -3.7203 -4.6901 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Cm(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Cm 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Cm(OH)3(aq) -3.0000 H+ * 1.0000 Cm+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 25.7218 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2; same as Am(OH)3(aq) * +-------------------------------------------------------------------- * CaCl+ * sp.type = aqueous * YMP Qualification status = un-Q * * mol.wt. = 75.531 g/mol * * DHazero = 4.0 * charge = 1.0 * **** * 2 element(s): * 1.0000 Ca 1.0000 Cl * **** * 3 species in reaction: * -1.0000 CaCl+ 1.0000 Ca++ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.7865 0.7659 0.6105 0.3008 * -0.2261 -0.8623 -1.5765 500.0000 * * * * Source: 98ste/fel (Model 3) * * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] * +-------------------------------------------------------------------- * CaCl2(aq) * sp.type = aqueous * * EQ3/6 = * YMP Qualification status = un-Q * * mol.wt. = 110.983 g/mol * * DHazero = 3.0 * charge = 0.0 * **** * 2 element(s): * 1.0000 Ca 2.0000 Cl * **** * 3 species in reaction: * -1.0000 CaCl2(aq) 1.0000 Ca++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 20.3922 16.4677 12.1405 8.4156 * 5.0495 2.6927 1.0556 500.0000 * * * * Source: 98ste/fel (Model 3) * * [FitPitzerNC_MX_CaCl_CFJC_Model3_Sterner_et_al_1998.xls] * +-------------------------------------------------------------------- * CO2(aq) * charge = 0.0 * **** * 2 element(s): * 1.0000 C 2.0000 O * **** * 4 species in reaction: * -1.0000 CO2(aq) -1.0000 H2O * 1.0000 H+ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -6.5804 -6.3447 -6.2684 -6.3882 * -6.7235 -7.1969 -7.7868 -8.5280 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cr2O7-- * sp.type = aqueous * charge = -2.0 * **** * 2 element(s): * 2.0000 Cr 7.0000 O * **** * 4 species in reaction: * -1.0000 Cr2O7-- -1.0000 H2O * 2.0000 CrO4-- 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -14.9370 -14.7024 -14.6961 -14.9431 * -15.4932 -16.2543 -17.2399 -18.5679 * * * * In excellent agreement with 98Bal/Nor -14.7(0.1), Table 9 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeCl+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Cl 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeCl+ 1.0000 Cl- * 1.0000 Fe++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.1522 0.1605 0.0364 -0.2061 * -0.6047 -1.0921 -1.6835 -2.4419 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeHCO3+ * sp.type = aqueous * charge = 1.0 * **** * 4 element(s): * 1.0000 C 1.0000 Fe 1.0000 H * 3.0000 O * **** * 3 species in reaction: * -1.0000 FeHCO3+ 1.0000 Fe++ * 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.4700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeCO3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 C 1.0000 Fe 3.0000 O * **** * 4 species in reaction: * -1.0000 FeCO3(aq) -1.0000 H+ * 1.0000 Fe++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.8788 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Fe(CO3)2-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 2.0000 C 1.0000 Fe 6.0000 O * **** * 3 species in reaction: * -1.0000 Fe(CO3)2-- 1.0000 Fe++ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -7.1600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao (Table 1) * +-------------------------------------------------------------------- * FeOH+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Fe 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 FeOH+ -1.0000 H+ * 1.0000 Fe++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.5100 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao (Table 1) * +-------------------------------------------------------------------- * Fe(OH)2(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Fe 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)2(aq) -2.0000 H+ * 1.0000 Fe++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 20.6100 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao (Table 1) * +-------------------------------------------------------------------- * FeOH++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Fe 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 FeOH++ -1.0000 H+ * 1.0000 Fe+++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 99Liu/Mil * +-------------------------------------------------------------------- * Fe(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Fe 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)2+ -2.0000 H+ * 1.0000 Fe+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 6.3000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 99Liu/Mil * +-------------------------------------------------------------------- * Fe(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Fe 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)3(aq) -3.0000 H+ * 1.0000 Fe+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 14.3000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 99Liu/Mil * +-------------------------------------------------------------------- * Fe(OH)4- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Fe 4.0000 H 4.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)4- -4.0000 H+ * 1.0000 Fe+++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 22.3000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 99Liu/Mil * +-------------------------------------------------------------------- * FeSO4+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Fe 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 FeSO4+ 1.0000 Fe+++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -4.2700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * Fe(SO4)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Fe 8.0000 O 2.0000 S * **** * 3 species in reaction: * -1.0000 Fe(SO4)2- 1.0000 Fe+++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.1100 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * FeCl++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Cl 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeCl++ 1.0000 Cl- * 1.0000 Fe+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.2800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * FeCl2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 2.0000 Cl 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeCl2+ 2.0000 Cl- * 1.0000 Fe+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.1600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * FeF+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 F 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeF+ 1.0000 F- * 1.0000 Fe++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -1.4631 -1.4272 -1.5151 -1.7150 * -2.0595 -2.4951 -3.0404 -3.7621 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeF++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 F 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeF++ 1.0000 F- * 1.0000 Fe+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.0300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * FeF2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 2.0000 F 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeF2+ 1.0000 Fe+++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -10.6600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 95Mil/Yao * +-------------------------------------------------------------------- * HSO4- * charge = -1.0 * **** * 3 element(s): * 1.0000 H 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 HSO4- 1.0000 H+ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.7193 -1.9791 -2.4371 -3.0002 * -3.7234 -4.4683 -5.2633 -6.1799 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HSiO3- * sp.type = aqueous * * EQ3/6 = * YMP Qualification status = un-Q * * mol.wt. = 77.092 g/mol * * DHazero = 4.0 * charge = -1.0 * **** * 3 element(s): * 1.0000 H 3.0000 O 1.0000 Si * **** * 4 species in reaction: * -1.0000 HSiO3- -1.0000 H+ * 1.0000 H2O 1.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.2895 9.8419 9.3658 9.0315 * 8.8598 8.8949 9.0985 9.4741 * * * * Source: 97sve/sho * * [Silicic_acid_data0_ymp_R5.xls and file HSiO3_aq_species.kxy] * +-------------------------------------------------------------------- * H2PO4- * charge = -1.0 * **** * 3 element(s): * 2.0000 H 4.0000 O 1.0000 P * **** * 3 species in reaction: * -1.0000 H2PO4- 1.0000 H+ * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -7.3231 -7.2054 -7.1888 -7.2876 * -7.5259 -7.8671 -8.3189 -8.9357 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * H3PO4(aq) * charge = 0.0 * **** * 3 element(s): * 3.0000 H 4.0000 O 1.0000 P * **** * 3 species in reaction: * -1.0000 H3PO4(aq) 1.0000 HPO4-- * 2.0000 H+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -9.3933 -9.3751 -9.5434 -9.8805 * -10.4425 -11.1429 -12.0169 -13.1928 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MgCO3(aq) * charge = 0.0 * **** * 3 element(s): * 1.0000 C 1.0000 Mg 3.0000 O * **** * 4 species in reaction: * -1.0000 MgCO3(aq) -1.0000 H+ * 1.0000 HCO3- 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 7.7424 7.3499 6.9292 6.5742 * 6.2284 5.9109 5.5428 5.0192 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MgHCO3+ * charge = 1.0 * **** * 4 element(s): * 1.0000 C 1.0000 H 1.0000 Mg * 3.0000 O * **** * 3 species in reaction: * -1.0000 MgHCO3+ 1.0000 HCO3- * 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.0770 -1.0357 -1.1604 -1.4229 * -1.8523 -2.3688 -2.9844 -3.7577 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MgOH+ * charge = 1.0 * **** * 3 element(s): * 1.0000 H 1.0000 Mg 1.0000 O * **** * 4 species in reaction: * -1.0000 MgOH+ -1.0000 H+ * 1.0000 H2O 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 12.6741 11.6825 10.5017 9.3988 * 8.2907 7.3921 6.6344 5.9667 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NH3(aq) * charge = 0.0 * **** * 2 element(s): * 1.0000 N 3.0000 H * **** * 3 species in reaction: * -1.0000 NH3(aq) -1.0000 H+ * 1.0000 NH4+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 10.0691 9.2410 8.2847 7.4010 * 6.5156 5.7992 5.1995 4.6767 * * Source: data0.ymp.R2 * * (reversed the reaction and data for NH4+ as given in data0.ymp.R2) * +-------------------------------------------------------------------- * MgB(OH)4+ * sp.type = aqueous * charge = 1.0 * **** * 4 element(s): * 1.0000 Mg 1.0000 B 4.0000 H * 4.0000 O * **** * 5 species in reaction: * -1.0000 MgB(OH)4+ 1.0000 Mg++ * -1.0000 H+ 1.0000 B(OH)3(aq) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.8397 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 86Fel/Wea [Minerals_Aq_Species_Solid_Boron_Actn.xls] * *-------------------------------------------------------------------- * * Newly Added Actinide and Transition Metal Species * +-------------------------------------------------------------------- * Am(CO3)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Am 1.0000 C 3.0000 O * **** * 3 species in reaction: * -1.0000 Am(CO3)+ 1.0000 Am+++ * 1.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(CO3)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Am 2.0000 C 6.0000 O * **** * 3 species in reaction: * -1.0000 Am(CO3)2- 1.0000 Am+++ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(CO3)3--- * sp.type = aqueous * charge = -3.0 * **** * 3 element(s): * 1.0000 Am 3.0000 C 9.0000 O * **** * 3 species in reaction: * -1.0000 Am(CO3)3--- 1.0000 Am+++ * 3.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(CO3)4(5-) * sp.type = aqueous * charge = -5.0 * **** * 3 element(s): * 1.0000 Am 4.0000 C 12.0000 O * **** * 3 species in reaction: * -1.0000 Am(CO3)4(5-) 1.0000 Am+++ * 4.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Am 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Am(OH)2+ -2.0000 H+ * 2.0000 H2O 1.0000 Am+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.6902 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(OH)++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Am 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 Am(OH)++ -1.0000 H+ * 1.0000 H2O 1.0000 Am+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5551 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(SO4)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Am 8.0000 O 2.0000 S * **** * 3 species in reaction: * -1.0000 Am(SO4)2- 1.0000 Am+++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(SO4)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Am 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Am(SO4)+ 1.0000 Am+++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.2500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * AmCl++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Am 1.0000 Cl * **** * 3 species in reaction: * -1.0000 AmCl++ 1.0000 Am+++ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.2400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * AmCl2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Am 2.0000 Cl * **** * 3 species in reaction: * -1.0000 AmCl2+ 1.0000 Am+++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.7400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Am(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Am 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Am(OH)3(aq) -3.0000 H+ * 1.0000 Am+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 25.7218 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmF++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Am 1.0000 F * **** * 3 species in reaction: * -1.0000 AmF++ 1.0000 Am+++ * 1.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.3601 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmF2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Am 2.0000 F * **** * 3 species in reaction: * -1.0000 AmF2+ 1.0000 Am+++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -5.7204 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmH2PO4++ * sp.type = aqueous * charge = 2.0 * **** * 4 element(s): * 1.0000 Am 2.0000 H 4.0000 O * 1.0000 P * **** * 4 species in reaction: * -1.0000 AmH2PO4++ 1.0000 Am+++ * 1.0000 H+ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -11.4119 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmNO3++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Am 1.0000 N 3.0000 O * **** * 3 species in reaction: * -1.0000 AmNO3++ 1.0000 Am+++ * 1.0000 NO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.3104 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cm(CO3)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Cm 1.0000 C 3.0000 O * **** * 3 species in reaction: * -1.0000 Cm(CO3)+ 1.0000 Cm+++ * 1.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(CO3)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Cm 2.0000 C 6.0000 O * **** * 3 species in reaction: * -1.0000 Cm(CO3)2- 1.0000 Cm+++ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(CO3)3--- * sp.type = aqueous * charge = -3.0 * **** * 3 element(s): * 1.0000 Cm 3.0000 C 9.0000 O * **** * 3 species in reaction: * -1.0000 Cm(CO3)3--- 1.0000 Cm+++ * 3.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(CO3)4(5-) * sp.type = aqueous * charge = -5.0 * **** * 3 element(s): * 1.0000 Cm 4.0000 C 12.0000 O * **** * 3 species in reaction: * -1.0000 Cm(CO3)4(5-) 1.0000 Cm+++ * 4.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Cm 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Cm(OH)2+ -2.0000 H+ * 2.0000 H2O 1.0000 Cm+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.6902 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(OH)++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Cm 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 Cm(OH)++ -1.0000 H+ * 1.0000 H2O 1.0000 Cm+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5551 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(SO4)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Cm 8.0000 O 2.0000 S * **** * 3 species in reaction: * -1.0000 Cm(SO4)2- 1.0000 Cm+++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Cm(SO4)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Cm 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Cm(SO4)+ 1.0000 Cm+++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.2500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * CmCl++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Cm 1.0000 Cl * **** * 3 species in reaction: * -1.0000 CmCl++ 1.0000 Cm+++ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.2400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * CmCl2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Cm 2.0000 Cl * **** * 3 species in reaction: * -1.0000 CmCl2+ 1.0000 Cm+++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.7400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * NpOH+++ * sp.type = aqueous * charge = 3.0 * **** * 3 element(s): * 1.0000 H 1.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 NpOH+++ -1.0000 H+ * 1.0000 H2O 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.5049 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source: 01Nec/Kim * +-------------------------------------------------------------------- * Np(OH)2++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 Np(OH)2++ -2.0000 H+ * 2.0000 H2O 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.3098 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim * +-------------------------------------------------------------------- * Nd(CO3)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Nd 1.0000 C 3.0000 O * **** * 3 species in reaction: * -1.0000 Nd(CO3)+ 1.0000 Nd+++ * 1.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(CO3)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Nd 2.0000 C 6.0000 O * **** * 3 species in reaction: * -1.0000 Nd(CO3)2- 1.0000 Nd+++ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(CO3)3--- * sp.type = aqueous * charge = -3.0 * **** * 3 element(s): * 1.0000 Nd 3.0000 C 9.0000 O * **** * 3 species in reaction: * -1.0000 Nd(CO3)3--- 1.0000 Nd+++ * 3.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(CO3)4(5-) * sp.type = aqueous * charge = -5.0 * **** * 3 element(s): * 1.0000 Nd 4.0000 C 12.0000 O * **** * 3 species in reaction: * -1.0000 Nd(CO3)4(5-) 1.0000 Nd+++ * 4.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 3.0000 H 1.0000 Nd 3.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)3(aq) -3.0000 H+ * 1.0000 Nd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 26.3852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Nd 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)2+ -2.0000 H+ * 2.0000 H2O 1.0000 Nd+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.6902 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(OH)++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Nd 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)++ -1.0000 H+ * 1.0000 H2O 1.0000 Nd+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5551 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Nd(SO4)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Nd 8.0000 O 2.0000 S * **** * 3 species in reaction: * -1.0000 Nd(SO4)2- 1.0000 Nd+++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1); table I * +-------------------------------------------------------------------- * Nd(SO4)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Nd 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Nd(SO4)+ 1.0000 Nd+++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.2500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * NdCl++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Nd 1.0000 Cl * **** * 3 species in reaction: * -1.0000 NdCl++ 1.0000 Nd+++ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.2400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * NdCl2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Nd 2.0000 Cl * **** * 3 species in reaction: * -1.0000 NdCl2+ 1.0000 Nd+++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.7400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Np(OH)3+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 3.0000 H 3.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 Np(OH)3+ -3.0000 H+ * 3.0000 H2O 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.7853 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim; table (11) * +-------------------------------------------------------------------- * Np(OH)4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 4.0000 H 4.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 Np(OH)4(aq) -4.0000 H+ * 4.0000 H2O 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.2804 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source: 01Nec/Kim * +-------------------------------------------------------------------- * Pu(CO3)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Pu 1.0000 C 3.0000 O * **** * 3 species in reaction: * -1.0000 Pu(CO3)+ 1.0000 Pu+++ * 1.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(CO3)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Pu 2.0000 C 6.0000 O * **** * 3 species in reaction: * -1.0000 Pu(CO3)2- 1.0000 Pu+++ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(CO3)3--- * sp.type = aqueous * charge = -3.0 * **** * 3 element(s): * 1.0000 Pu 3.0000 C 9.0000 O * **** * 3 species in reaction: * -1.0000 Pu(CO3)3--- 1.0000 Pu+++ * 3.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(CO3)4(5-) * sp.type = aqueous * charge = -5.0 * **** * 3 element(s): * 1.0000 Pu 4.0000 C 12.0000 O * **** * 3 species in reaction: * -1.0000 Pu(CO3)4(5-) 1.0000 Pu+++ * 4.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Pu 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Pu(OH)3(aq) -3.0000 H+ * 1.0000 Pu+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 25.7218 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2; same as Am(OH)3(aq) * +-------------------------------------------------------------------- * Pu(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Pu 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Pu(OH)2+ -2.0000 H+ * 2.0000 H2O 1.0000 Pu+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.6902 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(OH)++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Pu 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 Pu(OH)++ -1.0000 H+ * 1.0000 H2O 1.0000 Pu+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5551 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(SO4)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Pu 8.0000 O 2.0000 S * **** * 3 species in reaction: * -1.0000 Pu(SO4)2- 1.0000 Pu+++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * Pu(SO4)+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Pu 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Pu(SO4)+ 1.0000 Pu+++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.2500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * PuCl++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Pu 1.0000 Cl * **** * 3 species in reaction: * -1.0000 PuCl++ 1.0000 Pu+++ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.2400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * PuCl2+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Pu 2.0000 Cl * **** * 3 species in reaction: * -1.0000 PuCl2+ 1.0000 Pu+++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.7400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source = 98Fan/Kim (Table 1) * +-------------------------------------------------------------------- * PuOH+++ * sp.type = aqueous * charge = 3.0 * **** * 3 element(s): * 1.0000 H 1.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 PuOH+++ -1.0000 H+ * 1.0000 H2O 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.6049 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Pu(OH)2++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 Pu(OH)2++ -2.0000 H+ * 2.0000 H2O 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.6098 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Pu(OH)3+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 3.0000 H 3.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 Pu(OH)3+ -3.0000 H+ * 3.0000 H2O 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.2853 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Pu(OH)4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 4.0000 H 4.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 Pu(OH)4(aq) -4.0000 H+ * 4.0000 H2O 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.8804 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * ThOH+++ * sp.type = aqueous * charge = 3.0 * **** * 3 element(s): * 1.0000 H 1.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 ThOH+++ -1.0000 H+ * 1.0000 H2O 1.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th(OH)2++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 Th(OH)2++ -2.0000 H+ * 2.0000 H2O 1.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 6.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th(OH)3+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 3.0000 H 3.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 Th(OH)3+ -3.0000 H+ * 3.0000 H2O 1.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th(OH)4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 4.0000 H 4.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 Th(OH)4(aq) -4.0000 H+ * 4.0000 H2O 1.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 17.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th2(OH)2(6+) * sp.type = aqueous * charge = 6.0 * **** * 3 element(s): * 2.0000 H 2.0000 O 2.0000 Th * **** * 4 species in reaction: * -1.0000 Th2(OH)2(6+) -2.0000 H+ * 2.0000 H2O 2.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th4(OH)8(8+) * sp.type = aqueous * charge = 8.0 * **** * 3 element(s): * 8.0000 H 8.0000 O 4.0000 Th * **** * 4 species in reaction: * -1.0000 Th4(OH)8(8+) -8.0000 H+ * 8.0000 H2O 4.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 20.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th4(OH)12++++ * sp.type = aqueous * charge = 4.0 * **** * 3 element(s): * 12.0000 H 12.0000 O 4.0000 Th * **** * 4 species in reaction: * -1.0000 Th4(OH)12++++ -12.0000 H+ * 12.0000 H2O 4.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 26.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th6(OH)15(9+) * sp.type = aqueous * charge = 9.0 * **** * 3 element(s): * 15.0000 H 15.0000 O 6.0000 Th * **** * 4 species in reaction: * -1.0000 Th6(OH)15(9+) -15.0000 H+ * 15.0000 H2O 6.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 33.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * *Source: 02Nec/Mul (Table 1) * +-------------------------------------------------------------------- * Th(CO3)5(6-) * sp.type = aqueous * * EQ3/6 = ymp, com * YMP Qualification status = Q * * mol.wt. = 532.083 g/mol * * DHazero = 4.0 * charge = -6.0 * **** * 3 element(s): * 5.0000 C 15.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 Th(CO3)5(6-) -5.0000 H+ * 1.0000 Th++++ 5.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 19.3140 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Th(SO4)2(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 8.0000 O 2.0000 S 1.0000 Th * **** * 3 species in reaction: * -1.0000 Th(SO4)2(aq) 1.0000 Th++++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -11.5900 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Fel/Rai (Table IV) * +-------------------------------------------------------------------- * Th(SO4)3-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 12.0000 O 3.0000 S 1.0000 Th * **** * 3 species in reaction: * -1.0000 Th(SO4)3-- 1.0000 Th++++ * 3.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.4200 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Fel/Rai (Table IV) * +-------------------------------------------------------------------- * Th(SO4)4---- * sp.type = aqueous * charge = -4.0 * **** * 3 element(s): * 16.0000 O 4.0000 S 1.0000 Th * **** * 3 species in reaction: * -1.0000 Th(SO4)4---- 1.0000 Th++++ * 4.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.4882 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UOH+++ * sp.type = aqueous * charge = 3.0 * **** * 3 element(s): * 1.0000 H 1.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UOH+++ -1.0000 H+ * 1.0000 H2O 1.0000 U++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.3951 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * U(OH)2++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 U(OH)2++ -2.0000 H+ * 2.0000 H2O 1.0000 U++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 1.0902 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * U(OH)3+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 3.0000 H 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 U(OH)3+ -3.0000 H+ * 3.0000 H2O 1.0000 U++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.6853 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * U(OH)4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 4.0000 H 4.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 U(OH)4(aq) -4.0000 H+ * 4.0000 H2O 1.0000 U++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.9804 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * *Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * NiCrO4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Cr 1.0000 Ni 4.0000 O * **** * 3 species in reaction: * -1.0000 NiCrO4(aq) 1.0000 CrO4-- * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 94Cas/Ola, Table 1; uncertainty 0.04 * +-------------------------------------------------------------------- * H2CrO4(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Cr 2.0000 H 4.0000 O * **** * 3 species in reaction: * -1.0000 H2CrO4(aq) 1.0000 CrO4-- * 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.3100 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Bal/Nor, Table 10 * +-------------------------------------------------------------------- * HCrO4- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Cr 1.0000 H 4.0000 O * **** * 3 species in reaction: * -1.0000 HCrO4- 1.0000 CrO4-- * 1.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -6.5276 -6.5238 -6.6671 -6.9386 * -7.3746 -7.8968 -8.5190 -9.3091 * * Within error to 98Bal/Nor, Table 10, -6.55(0.04) * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CrBr++ * sp.type = aqueous * charge = 2.0 * **** * 2 element(s): * 1.0000 Br 1.0000 Cr * **** * 3 species in reaction: * -1.0000 CrBr++ 1.0000 Br- * 1.0000 Cr+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.4088 4.7427 3.8137 2.8184 * 1.6618 0.5582 -0.5523 -1.7586 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CrOH++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 1.0000 Cr 1.0000 H 1.0000 O * **** * 4 species in reaction: * -1.0000 CrOH++ -1.0000 H+ * 1.0000 Cr+++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.5700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Bal/Nor (Table 10), stated uncertainty 0.08 * +-------------------------------------------------------------------- * Cr(OH)2+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Cr 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Cr(OH)2+ -2.0000 H+ * 1.0000 Cr+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.8400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Bal/Nor (Table 10) * +-------------------------------------------------------------------- * Cr(OH)3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 Cr 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Cr(OH)3(aq) -3.0000 H+ * 1.0000 Cr+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 16.1900 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Bal/Nor (Table 10) * +-------------------------------------------------------------------- * Cr(OH)4- * sp.type = aqueous * charge = -1.0 * **** * **** * 3 element(s): * 1.0000 Cr 4.0000 H 4.0000 O * **** * 4 species in reaction: * -1.0000 Cr(OH)4- -4.0000 H+ * 1.0000 Cr+++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 27.6500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Bal/Nor (Table 10), stated uncertainty 0.12 * +-------------------------------------------------------------------- * Cr2O2(OH)4-- * sp.type = aqueous * charge = -2.0 * **** * **** * 3 element(s): * 2.0000 Cr 4.0000 H 6.0000 O * **** * 4 species in reaction: * -1.0000 Cr2O2(OH)4-- -8.0000 H+ * 2.0000 Cr+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 51.9302 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 02Rai/Hes, Table IV (modified reaction), uncertainty 0.24 * +-------------------------------------------------------------------- * NiOH+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 H 1.0000 Ni 1.0000 O * **** * 4 species in reaction: * -1.0000 NiOH+ -1.0000 H+ * 1.0000 H2O 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * * Uncertainty stated +/-0.36 * +-------------------------------------------------------------------- * Ni(OH)2(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 2.0000 H 1.0000 Ni 2.0000 O * **** * 4 species in reaction: * -1.0000 Ni(OH)2(aq) -2.0000 H+ * 1.0000 Ni++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 18.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * * Uncertainty stated +/-1.4 * +-------------------------------------------------------------------- * Ni(OH)3- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 3.0000 H 1.0000 Ni 3.0000 O * **** * 4 species in reaction: * -1.0000 Ni(OH)3- -3.0000 H+ * 1.0000 Ni++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 29.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * * Uncertainty stated +/-2.0 * +-------------------------------------------------------------------- * Ni(OH)4-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 4.0000 H 1.0000 Ni 4.0000 O * **** * 4 species in reaction: * -1.0000 Ni(OH)4-- -4.0000 H+ * 1.0000 Ni++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 44.9600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 98Ply/Zha (Table 1), also used NAGRA NTB 02-16, Table B1 * * Uncertainty stated +/-0.88 * +-------------------------------------------------------------------- * NiBr+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 Br 1.0000 Ni * **** * 3 species in reaction: * -1.0000 NiBr+ 1.0000 Br- * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.3700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NiCO3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 C 1.0000 Ni 3.0000 O * **** * 4 species in reaction: * -1.0000 NiCO3(aq) -1.0000 H+ * 1.0000 Ni++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 6.3288 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: NAGRA NTB 02-16, Table B1 (= 4.0 +/-0.3) * * Reaction expressed on HCO3- basis using the log K value of 10.3288 * * for the reaction CO3-- + H+ = HCO3-. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * +-------------------------------------------------------------------- * NiF+ * sp.type = aqueous * charge = 1.0 * **** * 2 element(s): * 1.0000 F 1.0000 Ni * **** * 3 species in reaction: * -1.0000 NiF+ 1.0000 F- * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -1.1222 -1.1200 -1.2364 -1.4527 * -1.8036 -2.2359 -2.7722 -3.4825 * * * * Source: data0.ymp.R2 * * Fairly consistent with NAGRA NTB 02-16 value (25C) = -1.3 * +-------------------------------------------------------------------- * NiHCO3+ * sp.type = aqueous * charge = 1.0 * **** * 4 element(s): * 1.0000 C 1.0000 Ni 3.0000 O * 1.0000 H * **** * 3 species in reaction: * -1.0000 NiHCO3+ 1.0000 HCO3- * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: NAGRA NTB 02-16, Table B1, (an approximate value) * +-------------------------------------------------------------------- * NiHPO4(aq) * sp.type = aqueous * charge = 0.0 * **** * 4 element(s): * 1.0000 H 1.0000 Ni 4.0000 O * 1.0000 P * **** * 3 species in reaction: * -1.0000 NiHPO4(aq) 1.0000 Ni++ * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.9340 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * NiH2PO4+ * sp.type = aqueous * charge = 1.0 * **** * 4 element(s): * 2.0000 H 1.0000 Ni 4.0000 O * 1.0000 P * **** * 4 species in reaction: * -1.0000 NiH2PO4+ 1.0000 Ni++ * 1.0000 HPO4-- 1.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.7494 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 - log K expressed using H2PO4- in reaction. * +-------------------------------------------------------------------- * NiPO4- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 Ni 4.0000 O 1.0000 P * **** * 3 species in reaction: * -1.0000 NiPO4- 1.0000 Ni++ * 1.0000 PO4--- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.3740 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * NiHP2O7- * sp.type = aqueous * charge = -1.0 * **** * 4 element(s): * 1.0000 H 1.0000 Ni 7.0000 O * 2.0000 P * **** * 5 species in reaction: * -1.0000 NiHP2O7- -1.0000 H2O * 1.0000 H+ 1.0000 Ni++ * 2.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.2680 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * data0.ymp.R2 Consistent with NAGRA NTP 02-16 value of -9.258 * +-------------------------------------------------------------------- * NiP2O7-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 2.0000 P 1.0000 Ni 7.0000 O * **** * 4 species in reaction: * -1.0000 NiP2O7-- -1.0000 H2O * 2.0000 HPO4-- 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.0880 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * NiNO3+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 N 1.0000 Ni 3.0000 O * **** * 3 species in reaction: * -1.0000 NiNO3+ 1.0000 NO3- * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * NpO2OH(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 H 1.0000 Np 3.0000 O * **** * 4 species in reaction: * -1.0000 NpO2OH(aq) -1.0000 H+ * 1.0000 H2O 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 16.6851 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source: 95Fan/Nec (Table 5) * +-------------------------------------------------------------------- * NpO2(OH)2- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 2.0000 H 1.0000 Np 4.0000 O * **** * 4 species in reaction: * -1.0000 NpO2(OH)2- -2.0000 H+ * 2.0000 H2O 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 32.4502 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Reaction expressed on H+ basis using the log K value of 13.9951 * * for the reaction OH- + H+ = H2O. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * * Source: 95Fan/Nec (Table 5) * +-------------------------------------------------------------------- * NpO2(CO3)3(5-) * sp.type = aqueous * charge = -5.0 * **** * 3 element(s): * 3.0000 C 1.0000 Np 11.0000 O * **** * 3 species in reaction: * -1.0000 NpO2(CO3)3(5-) 1.0000 NpO2+ * 3.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -5.3700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source 99Fel/Rai (Table VI) * +-------------------------------------------------------------------- * NpO2(CO3)2--- * sp.type = aqueous * charge = -3.0 * **** * 3 element(s): * 2.0000 C 1.0000 Np 8.0000 O * **** * 3 species in reaction: * -1.0000 NpO2(CO3)2--- 1.0000 NpO2+ * 2.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.4700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source 99Fel/Rai (Table VI) * +-------------------------------------------------------------------- * NpO2CO3- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 C 1.0000 Np 5.0000 O * **** * 3 species in reaction: * -1.0000 NpO2CO3- 1.0000 NpO2+ * 1.0000 CO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -5.0300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source 99Fel/Rai (Table VI) * +-------------------------------------------------------------------- * PuO2(CO3)3---- * sp.type = aqueous * charge = -4.0 * **** * 3 element(s): * 3.0000 C 11.0000 O 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuO2(CO3)3---- 3.0000 CO3-- * 1.0000 PuO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -17.5300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.59) * +-------------------------------------------------------------------- * PuO2(CO3)2-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 2.0000 C 8.0000 O 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuO2(CO3)2-- 2.0000 CO3-- * 1.0000 PuO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.59) * +-------------------------------------------------------------------- * PuO2CO3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 C 5.0000 O 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuO2CO3(aq) 1.0000 CO3-- * 1.0000 PuO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.5600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.59) * +-------------------------------------------------------------------- * UO2CO3(aq) * sp.type = aqueous * charge = 0.0 * **** * 3 element(s): * 1.0000 C 5.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2CO3(aq) 1.0000 CO3-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.6800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.58) * +-------------------------------------------------------------------- * UO2(CO3)2-- * sp.type = aqueous * charge = -2.0 * **** * 3 element(s): * 2.0000 C 8.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2(CO3)2-- 2.0000 CO3-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -16.9400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.58) * +-------------------------------------------------------------------- * UO2(CO3)3---- * sp.type = aqueous * charge = -4.0 * **** * 3 element(s): * 3.0000 C 11.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2(CO3)3---- 3.0000 CO3-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -21.3000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 97Pas/Cze (p.58) * +-------------------------------------------------------------------- * (UO2)2CO3(OH)3- * sp.type = aqueous * charge = -1.0 * **** * 4 element(s): * 1.0000 C 3.0000 H 10.0000 O * 2.0000 U * **** * 5 species in reaction: * -1.0000 (UO2)2CO3(OH)3- -4.0000 H+ * 1.0000 HCO3- 2.0000 UO2++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.2448 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)11(CO3)6(OH)12-- * sp.type = aqueous * charge = -2.0 * **** * 4 element(s): * 6.0000 C 12.0000 H 52.0000 O * 11.0000 U * **** * 5 species in reaction: * -1.0000 (UO2)11(CO3)6(OH)12-- -18.0000 H+ * 6.0000 HCO3- 11.0000 UO2++ * 12.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 25.8549 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)3(CO3)6(6-) * sp.type = aqueous * charge = -6.0 * **** * 3 element(s): * 6.0000 C 24.0000 O 3.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)3(CO3)6(6-) -6.0000 H+ * 3.0000 UO2++ 6.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 8.5924 8.0930 7.7089 7.5275 * 7.4843 7.4990 7.4593 7.2623 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)3O(OH)2(HCO3)+ * sp.type = aqueous * charge = 1.0 * **** * 4 element(s): * 1.0000 C 3.0000 H 12.0000 O * 3.0000 U * **** * 5 species in reaction: * -1.0000 (UO2)3O(OH)2(HCO3)+ -4.0000 H+ * 1.0000 HCO3- 3.0000 H2O * 3.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.7457 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)2NpO2(CO3)6(6-) * sp.type = aqueous * * EQ3/6 = ymp.R2 * YMP Qualification status = Q * * mol.wt. = * charge = -6.0 * **** * 4 element(s): * 2.0000 U 24.0000 O 1.0000 Np * 6.0000 C * **** * 5 species in reaction: * -1.0000 (UO2)2NpO2(CO3)6(6-) -6.0000 H+ * 2.0000 UO2++ 1.0000 NpO2++ * 6.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.4965 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)2(PuO2)(CO3)6(6-) * sp.type = aqueous * charge = -6.0 * **** * 4 element(s): * 2.0000 U 24.0000 O 1.0000 Pu * 6.0000 C * **** * 5 species in reaction: * -1.0000 (UO2)2(PuO2)(CO3)6(6-) -6.0000 H+ * 2.0000 UO2++ 1.0000 PuO2++ * 6.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.3821 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2OH+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 H 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2OH+ -1.0000 H+ * 1.0000 H2O 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.9334 5.2173 4.4467 3.7912 * 3.1893 2.7386 2.3762 2.0587 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)2(OH)2++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 2.0000 H 6.0000 O 2.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)2(OH)2++ -2.0000 H+ * 2.0000 H2O 2.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 6.2899 5.6565 4.9922 4.4421 * 3.9459 3.5707 3.2501 2.9307 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)3(OH)4++ * sp.type = aqueous * charge = 2.0 * **** * 3 element(s): * 4.0000 H 10.0000 O 3.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)3(OH)4++ -4.0000 H+ * 3.0000 UO2++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.9618 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)2OH+++ * sp.type = aqueous * charge = 3.0 * **** * 3 element(s): * 1.0000 H 5.0000 O 2.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)2OH+++ -1.0000 H+ * 1.0000 H2O 2.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.7291 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)3(OH)5+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 5.0000 H 11.0000 O 3.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)3(OH)5+ -5.0000 H+ * 3.0000 UO2++ 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 17.2568 15.6191 13.9164 12.5227 * 11.2846 10.3646 9.5883 8.8195 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)3(OH)7- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 7.0000 H 13.0000 O 3.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)3(OH)7- -7.0000 H+ * 3.0000 UO2++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 31.0836 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * (UO2)4(OH)7+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 7.0000 H 15.0000 O 4.0000 U * **** * 4 species in reaction: * -1.0000 (UO2)4(OH)7+ -7.0000 H+ * 4.0000 UO2++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 21.9946 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO3(aq) * sp.type = aqueous * charge = 0.0 * **** * 2 element(s): * 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO3(aq) -2.0000 H+ * 1.0000 H2O 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 12.1500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source 03Gui * * * * ALTERNATE DATA * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * * 11.1590 10.3117 9.4020 8.6276 * * 7.9106 7.3615 6.9000 6.4644 * * * * COMMENT: UO3(aq) is the nonconventional equivalent of * * UO2(OH)2(aq); the delG0f value adopted for UO3(aq) is * * consistent with those given for UO2(OH)2(aq) and H2O by * * 92gre/fug and 91joh/nor, respectively. See data0.ymp.R2 * * for more information on these sources. * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HUO4- * sp.type = aqueous * charge = -1.0 * **** * 3 element(s): * 1.0000 H 4.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 HUO4- -3.0000 H+ * 1.0000 UO2++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 20.4249 19.2454 17.9434 16.8200 * 15.7991 15.0824 14.5986 14.3352 * * * * COMMENT: HUO4- is the nonconventional equivalent of * * UO2(OH)3-; the delG0f value adopted for HUO4- is * * consistent with those given for UO2(OH)3- and H2O by * * 92gre/fug and 91joh/nor, respectively. See data0.ymp.R2 * * for more information on these sources. * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO4-- * sp.type = aqueous * charge = -2.0 * **** * 2 element(s): * 4.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO4-- -4.0000 H+ * 1.0000 UO2++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 35.3913 33.0259 30.5152 28.4318 * 26.6347 25.4776 24.8227 24.6639 * * * * Source: data0.ymp.R2 * * COMMENT: UO4-- is the nonconventional equivalent of * * UO2(OH)4--; the delG0f value adopted for UO4-- is * * consistent with those given for UO2(OH)4-- and H2O by * * 92gre/fug and 91joh/nor, respectively. * +-------------------------------------------------------------------- * UO2Cl+ * sp.type = aqueous * charge = 1.0 * **** * 3 element(s): * 1.0000 Cl 2.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2Cl+ 1.0000 Cl- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.0446 -0.1463 -0.3285 -0.5583 * -0.8768 -1.2492 -1.7129 -2.3428 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * solids * +-------------------------------------------------------------------- * Albite NaAlSi3O8 * V0PrTr = 100.250 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 1.0000 Al 1.0000 Na 8.0000 O * 3.0000 Si * **** * 6 species in reaction: * -1.0000 Albite -4.0000 H+ * 1.0000 Al+++ 1.0000 Na+ * 2.0000 H2O 3.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.9014 2.8495 1.4033 0.0345 * -1.2965 -2.3537 -3.2926 -4.2839 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Alunite KAl3(OH)6(SO4)2 * V0PrTr = 293.600 cm**3/mol [source: 78hel/del] * **** * 5 element(s): * 3.0000 Al 6.0000 H 1.0000 K * 14.0000 O 2.0000 S * **** * 6 species in reaction: * -1.0000 Alunite -6.0000 H+ * 1.0000 K+ 2.0000 SO4-- * 3.0000 Al+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.7320 -2.4018 -6.4727 -10.6430 * -15.3731 -19.8693 -24.4474 -29.5161 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Amesite-7A Mg2Al2SiO5(OH)4 * V0PrTr = 103.000 cm**3/mol [source: SUPCRT speq02.dat] * **** * 5 element(s): * 2.0000 Al 4.0000 H 2.0000 Mg * 9.0000 O 1.0000 Si * **** * 6 species in reaction: * -1.0000 Amesite-7A -10.0000 H+ * 1.0000 SiO2(aq) 2.0000 Al+++ * 2.0000 Mg++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 45.5694 39.1427 31.6777 24.8682 * 18.1455 12.7178 8.0675 3.8149 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Amesite-14A Mg4Al4Si2O10(OH)8 * V0PrTr = 205.400 cm**3/mol [source: SUPCRT speq02.dat] * **** * 5 element(s): * 4.0000 Al 8.0000 H 4.0000 Mg * 18.0000 O 2.0000 Si * **** * 6 species in reaction: * -1.0000 Amesite-14A -20.0000 H+ * 2.0000 SiO2(aq) 4.0000 Al+++ * 4.0000 Mg++ 14.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 83.8687 71.5387 57.1989 44.1066 * 31.1666 20.6994 11.7058 3.4494 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Analcime Na.96Al.96Si2.04O6:H2O * V0PrTr = 000.000 [null] * **** * 5 element(s): * 0.9600 Al 2.0000 H 0.9600 Na * 7.0000 O 2.0400 Si * **** * 6 species in reaction: * -1.0000 Analcime -3.8400 H+ * 0.9600 Al+++ 0.9600 Na+ * 2.0400 SiO2(aq) 2.9200 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.3411 6.0057 4.3207 2.7687 * 1.2666 0.0739 -0.9734 -2.0317 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Analcime-dehy Na.96Al.96Si2.04O6 * V0PrTr = 89.100 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 0.9600 Al 0.9600 Na 6.0000 O * 2.0400 Si * **** * 6 species in reaction: * -1.0000 Analcime-dehy -3.8400 H+ * 0.9600 Al+++ 0.9600 Na+ * 1.9200 H2O 2.0400 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 14.3700 12.3685 9.9558 7.7943 * 5.7799 4.2869 3.1077 2.0570 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Anhydrite CaSO4 * V0PrTr = 45.940 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 1.0000 Ca 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Anhydrite 1.0000 Ca++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -4.1258 -4.3193 -4.7307 -5.3507 * -6.2957 -7.2880 -8.4114 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Antarcticite CaCl2:6H2O * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 Cl 12.0000 H * 6.0000 O * **** * 4 species in reaction: * -1.0000 Antarcticite 1.0000 Ca++ * 2.0000 Cl- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]CALIBRATED : * 3.4916 4.0875 4.1676 No_Data * No_Data No_Data No_Data No_Data * * Source: Calibrated to Pitzer & Shi (1993) solubility data to new * * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * * [cacl2_hydrates_min_cal_CFJC2.xls] * +-------------------------------------------------------------------- * Antigorite(am) Mg3Si2O5(OH)4 * sp.type = solid * * EQ3/6 = * YMP Qualification status = un-Q * * mol.wt. = 277.112 g/mol * V0PrTr = 500.000 [null] * **** * 4 element(s): * 4.0000 H 3.0000 Mg 9.0000 O * 2.0000 Si * **** * 5 species in reaction: * -1.0000 Antigorite(am) -6.0000 H+ * 2.0000 SiO2(aq) 3.0000 Mg++ * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 37.3589 34.5025 31.2224 28.2271 * 25.2793 22.9545 21.0741 19.5218 * * * * Source: 05gun/arn [Solids_j_Mg_Silicates_CFJC_KBH1.xls] * +-------------------------------------------------------------------- * Aragonite CaCO3 * V0PrTr = 34.150 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 1.0000 C 1.0000 Ca 3.0000 O * **** * 4 species in reaction: * -1.0000 Aragonite -1.0000 H+ * 1.0000 Ca++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.3715 1.9931 1.4762 0.9179 * 0.2467 -0.4315 -1.1673 -2.0495 * * Source: data0.ymp.R2, equivalent to Nagra = 1.993 * +-------------------------------------------------------------------- * Arcanite K2SO4 * V0PrTr = 65.500 cm**3/mol [source: 79Rob/Hem] * **** * 3 element(s): * 2.0000 K 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Arcanite 1.0000 SO4-- * 2.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -2.1629 -1.7916 -1.4973 -1.3970 * -1.5208 -1.8398 -2.2979 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Artinite Mg2CO3(OH)2:3H2O * V0PrTr = 96.900 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 1.0000 C 8.0000 H 2.0000 Mg * 8.0000 O * **** * 5 species in reaction: * -1.0000 Artinite -3.0000 H+ * 1.0000 HCO3- 2.0000 Mg++ * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 21.7371 19.6560 17.2642 15.1018 * 12.9693 11.2206 9.6546 8.0823 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Barite BaSO4 * sp.type = solid * V0PrTr = 52.100 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 Ba 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Barite 1.0000 Ba++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.4859 -9.9711 -9.6122 -9.5108 * -9.6963 -10.1581 -10.8987 -12.0273 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Beidellite-Mg Mg.165Al2.33Si3.67O10(OH)2 * V0PrTr = 128.725 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 2.3300 Al 2.0000 H 0.1650 Mg * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Beidellite-Mg -7.3200 H+ * 0.1650 Mg++ 2.3300 Al+++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.6307 4.8971 1.3296 -2.1202 * -5.6543 -8.6151 -11.2835 -13.9303 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Beidellite-Ca Ca.165Al2.33Si3.67O10(OH)2 * V0PrTr = 129.766 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 2.3300 Al 0.1650 Ca 2.0000 H * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Beidellite-Ca -7.3200 H+ * 0.1650 Ca++ 2.3300 Al+++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.6185 4.9352 1.4241 -1.9769 * -5.4668 -8.3955 -11.0397 -13.6677 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Beidellite-K K.33Al2.33Si3.67O10(OH)2 * V0PrTr = 134.152 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 2.3300 Al 2.0000 H 0.3300 K * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Beidellite-K -7.3200 H+ * 0.3300 K+ 2.3300 Al+++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.1513 4.6522 1.3538 -1.8507 * -5.1429 -7.9101 -10.4166 -12.9220 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Beidellite-Na Na.33Al2.33Si3.67O10(OH)2 * V0PrTr = 130.727 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 2.3300 Al 2.0000 H 0.3300 Na * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Beidellite-Na -7.3200 H+ * 0.3300 Na+ 2.3300 Al+++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.5710 4.9911 1.6049 -1.6729 * -5.0287 -7.8389 -10.3752 -12.9025 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Beidellite-H H.33Al2.33Si3.67O10(OH)2 * V0PrTr = 128.913 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 4 element(s): * 2.3300 Al 2.3300 H 12.0000 O * 3.6700 Si * **** * 5 species in reaction: * -1.0000 Beidellite-H -6.9900 H+ * 2.3300 Al+++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 6.5291 3.9773 0.6217 -2.6329 * -5.9722 -8.7737 -11.3044 -13.8242 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Bischofite MgCl2:6H2O * V0PrTr = 129.570 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 2.0000 Cl 12.0000 H 1.0000 Mg * 6.0000 O * **** * 4 species in reaction: * -1.0000 Bischofite 1.0000 Mg++ * 2.0000 Cl- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 4.5811 4.3570 4.0253 3.6643 * 3.2042 2.6742 1.9838 0.9732 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Bloedite Na2Mg(SO4)2:4H2O * * Also known as Astrakanite * V0PrTr = 149.980 cm**3/mol [source: 89wea/lid] * **** * 5 element(s): * 8.0000 H 1.0000 Mg 2.0000 Na * 12.0000 O 2.0000 S * **** * 5 species in reaction: * -1.0000 Bloedite 1.0000 Mg++ * 2.0000 Na+ 2.0000 SO4-- * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -2.3469 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Boehmite AlOOH * V0PrTr = 19.535 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 Al 1.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Boehmite -3.0000 H+ * 1.0000 Al+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.4913 8.6014 6.4055 4.3826 * 2.3539 0.6866 -0.7620 -2.0895 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Borax Na2B4O7:10H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 4 element(s): * 4.0000 B 20.0000 H 2.0000 Na * 17.0000 O * **** * 5 species in reaction: * -1.0000 Borax -2.0000 H+ * 2.0000 Na+ 4.0000 B(OH)3(aq) * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 12.4640 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * Boric_acid B(OH)3 * sp.type = solid * V0PrTr = 000.000 [null] * **** * 3 element(s): * 1.0000 B 3.0000 H 3.0000 O * **** * 2 species in reaction: * -1.0000 Boric_acid 1.0000 B(OH)3(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.0304 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * KB5O8:4H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 4 element(s): * 5.0000 B 8.0000 H 1.0000 K * 12.0000 O * **** * 5 species in reaction: * -1.0000 KB5O8:4H2O -1.0000 H+ * 1.0000 K+ 5.0000 B(OH)3(aq) * -3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.6715 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) * * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 30C. * +-------------------------------------------------------------------- * K2B4O7:4H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 4 element(s): * 4.0000 B 8.0000 H 2.0000 K * 11.0000 O * **** * 5 species in reaction: * -1.0000 K2B4O7:4H2O -2.0000 H+ * 2.0000 K+ 4.0000 B(OH)3(aq) * -1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 13.9063 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) * * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 30C. * +-------------------------------------------------------------------- * NaBO2:4H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 4 element(s): * 1.0000 B 8.0000 H 1.0000 Na * 6.0000 O * **** * 5 species in reaction: * -1.0000 NaBO2:4H2O -1.0000 H+ * 1.0000 Na+ 1.0000 B(OH)3(aq) * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.5682 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * NaB5O8:5H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 4 element(s): * 5.0000 B 10.0000 H 1.0000 Na * 13.0000 O * **** * 5 species in reaction: * -1.0000 NaB5O8:5H2O -1.0000 H+ * 1.0000 Na+ 5.0000 B(OH)3(aq) * -2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.8951 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) [Minerals_Aq_Species_Solid_Boron_Actn.xls] * +-------------------------------------------------------------------- * NaBO2:NaCl:2H2O * sp.type = solid * V0PrTr = 000.000 [null] * **** * 5 element(s): * 1.0000 B 4.0000 H 2.0000 Na * 4.0000 O 1.0000 Cl * **** * 6 species in reaction: * -1.0000 NaBO2:NaCl:2H2O -1.0000 H+ * 2.0000 Na+ 1.0000 B(OH)3(aq) * 1.0000 H2O 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 10.8402 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 86Fel/Wea (Table 2) * * [Minerals_Aq_Species_Solid_Boron_Actn.xls]; data at 20C. * +-------------------------------------------------------------------- * Brushite CaHPO4:2H2O * V0PrTr = 74.630 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 Ca 5.0000 H 1.0000 P * 6.0000 O * **** * 4 species in reaction: * -1.0000 Brushite 1.0000 Ca++ * 1.0000 HPO4-- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -6.7577 -6.7334 -6.8839 -7.2007 * -7.7580 -8.4892 -9.4410 -10.7493 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Burkeite Na6CO3(SO4)2 * V0PrTr = 151.190 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 C 6.0000 Na 11.0000 O * 2.0000 S * **** * 5 species in reaction: * -1.0000 Burkeite -1.0000 H+ * 1.0000 HCO3- 2.0000 SO4-- * 6.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 9.5671 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * CaBr2 CaBr2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Ca 2.0000 Br * **** * 3 species in reaction: * -1.0000 CaBr2 1.0000 Ca++ * 2.0000 Br- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 18.5084 16.9439 14.9480 12.9261 * 10.6770 8.6097 6.5864 4.4113 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Ca2Cl2(OH)2:H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 2.0000 Ca 2.0000 Cl 4.0000 H * 3.0000 O * **** * 5 species in reaction: * -1.0000 Ca2Cl2(OH)2:H2O -2.0000 H+ * 2.0000 Ca++ 2.0000 Cl- * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 26.5313 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Ca4Cl2(OH)6:13H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 4.0000 Ca 2.0000 Cl 32.0000 H * 19.0000 O * **** * 5 species in reaction: * -1.0000 Ca4Cl2(OH)6:13H2O -6.0000 H+ * 2.0000 Cl- 4.0000 Ca++ * 19.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 68.7343 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * CaCl2 CaCl2 * * Hydrophilite * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Ca 2.0000 Cl * **** * 3 species in reaction: * -1.0000 CaCl2 1.0000 Ca++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 13.1770 11.9420 10.3250 8.6490 * 6.7380 4.9350 3.1240 1.1260 * * reference-state data source: 95Rob/Hem * +-------------------------------------------------------------------- * CaCl2:2H2O CaCl2:2H2O * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 Cl 4.0000 H * 2.0000 O * **** * 4 species in reaction: * -1.0000 CaCl2:2H2O 1.0000 Ca++ * 2.0000 Cl- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]CALIBRATED: * No_Data 8.1163 7.6115 6.4875 * 4.9255 No_Data No_Data No_Data * * Source: Calibrated to Pitzer & Oakes (1994) solubility data to new * * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * * [cacl2_hydrates_min_cal_CFJC2.xls] * +-------------------------------------------------------------------- * CaCl2:4H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 Cl 8.0000 H * 4.0000 O * **** * 4 species in reaction: * -1.0000 CaCl2:4H2O 1.0000 Ca++ * 2.0000 Cl- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]CALIBRATED: * No_Data 5.7588 5.9465 No_Data * No_Data No_Data No_Data No_Data * * Source: Calibrated to Pitzer & Shi (1993) solubility data to new * * CaCl2 Pitzer parameters by 98ste/fel (Model 3) - See spreadsheet * * [cacl2_hydrates_min_cal_CFJC2.xls] * +-------------------------------------------------------------------- * CaI2 CaI2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Ca 2.0000 I * **** * 3 species in reaction: * -1.0000 CaI2 1.0000 Ca++ * 2.0000 I- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 23.4814 21.6357 19.3260 17.0182 * 14.4841 12.1888 9.9799 7.6538 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Calcite CaCO3 * V0PrTr = 36.934 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 1.0000 C 1.0000 Ca 3.0000 O * **** * 4 species in reaction: * -1.0000 Calcite -1.0000 H+ * 1.0000 Ca++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]CALIBRATED: * 2.2257 1.8187 1.3297 0.6012 * -0.1814 -1.1393 -2.1462 -2.8805 * * Source: Modified log K from data0.ymp.R4 to better fit * * low and high temperature solubility data using 98ste/fel Model 3 for CaCl2. * +-------------------------------------------------------------------- * Ca(NO3)2 Ca(NO3)2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Ca 2.0000 N 6.0000 O * **** * 3 species in reaction: * -1.0000 Ca(NO3)2 1.0000 Ca++ * 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 5.7482 5.5269 5.0984 4.5333 * 3.7473 2.8627 1.8277 0.5123 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Ca(NO3)2:2H2O Ca(NO3)2:2H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 N 8.0000 O * 4.0000 H * **** * 4 species in reaction: * -1.0000 Ca(NO3)2:2H2O 1.0000 Ca++ * 2.0000 NO3- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 3.2389 3.4941 3.6502 3.6622 * 3.4941 3.1414 2.5723 1.6704 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Ca(NO3)2:3H2O Ca(NO3)2:3H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 N 9.0000 O * 6.0000 H * **** * 4 species in reaction: * -1.0000 Ca(NO3)2:3H2O 1.0000 Ca++ * 2.0000 NO3- 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.1248 2.5539 2.9315 3.1709 * 3.2556 3.1282 2.7619 2.0444 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Ca(NO3)2:4H2O Ca(NO3)2:4H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 2.0000 N 10.0000 O * 8.0000 H * **** * 4 species in reaction: * -1.0000 Ca(NO3)2:4H2O 1.0000 Ca++ * 2.0000 NO3- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 1.2398 1.7958 2.3419 2.7615 * 3.0541 3.1180 2.9283 2.3743 * * Source: 95Bar/Pla [Solids_j_Ca_TJW_1.xls] * +-------------------------------------------------------------------- * Carnallite KMgCl3:6H2O * V0PrTr = 172.580 cm**3/mol [source: 89wea/lid] * **** * 5 element(s): * 3.0000 Cl 12.0000 H 1.0000 K * 1.0000 Mg 6.0000 O * **** * 5 species in reaction: * -1.0000 Carnallite 1.0000 K+ * 1.0000 Mg++ 3.0000 Cl- * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 4.1065 4.2296 4.2157 4.1032 * 3.8828 3.5632 3.0560 2.1450 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Carobbite KF * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 K 1.0000 F * **** * 3 species in reaction: * -1.0000 Carobbite 1.0000 K+ * 1.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 4.6948 4.4286 4.0375 3.6004 * 3.0661 2.5218 1.9273 1.2057 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Celadonite KMgAlSi4O10(OH)2 * V0PrTr = 157.100 cm**3/mol [source: SUPCRT speq02.dat] * **** * 6 element(s): * 1.0000 Al 2.0000 H 1.0000 K * 1.0000 Mg 12.0000 O 4.0000 Si * **** * 7 species in reaction: * -1.0000 Celadonite -6.0000 H+ * 1.0000 Al+++ 1.0000 K+ * 1.0000 Mg++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 9.3867 7.8372 5.7794 3.8829 * 2.0909 0.7097 -0.4913 -1.7540 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Celestite SrSO4 * V0PrTr = 46.250 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 4.0000 O 1.0000 S 1.0000 Sr * **** * 3 species in reaction: * -1.0000 Celestite 1.0000 SO4-- * 1.0000 Sr++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.6320 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * Chabazite K0.6Na0.2Ca1.55Al3.8Si8.2O24:10.0H2O * V0PrTr = 499.400 cm**3/mol [source: 95Chi/Bis] * **** * 7 element(s): * 3.8000 Al 1.5000 Ca 0.2000 Na * 20.0000 H 34.0000 O 8.2000 Si * 0.6000 K * **** * 8 species in reaction: * -1.0000 Chabazite -15.2000 H+ * 0.2000 Na+ 1.5000 Ca++ * 3.8000 Al+++ 8.2000 SiO2(aq) * 17.6000 H2O 0.6000 K+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 14.9395 10.3714 4.5581 -0.7982 * -5.9745 -10.0955 -13.7420 -17.4773 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Chamosite-7A Fe2Al2SiO5(OH)4 * V0PrTr = 106.200 cm**3/mol [source: SUPCRT sprons96.dat] * **** * 5 element(s): * 2.0000 Al 2.0000 Fe 4.0000 H * 9.0000 O 1.0000 Si * **** * 6 species in reaction: * -1.0000 Chamosite-7A -10.0000 H+ * 1.0000 SiO2(aq) 2.0000 Al+++ * 2.0000 Fe++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 38.3852 32.6174 25.8845 19.7095 * 13.5709 8.5699 4.2401 0.2323 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Chloromagnesite MgCl2 * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Mg 2.0000 Cl * **** * 3 species in reaction: * -1.0000 Chloromagnesite 1.0000 Mg++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 24.3195 21.8541 18.8350 15.8931 * 12.7525 9.9893 7.4034 4.7607 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Clinoptilolite Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 12 element(s): * 3.4500 Al 0.0620 Ba 0.7610 Ca * 0.0170 Fe 21.8440 H 0.5430 K * 0.1240 Mg 0.0020 Mn 0.9540 Na * 46.9220 O 14.5330 Si 0.0360 Sr * **** * 13 species in reaction: * -1.0000 Clinoptilolite -13.8680 H+ * 0.0020 Mn++ 0.0170 Fe+++ * 0.0360 Sr++ 0.0620 Ba++ * 0.1240 Mg++ 0.5430 K+ * 0.7610 Ca++ 0.9540 Na+ * 3.4500 Al+++ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -6.7954 -8.4187 -11.3963 -14.3663 * -17.2881 -19.7134 -22.1498 -25.2382 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-dehy Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F * V0PrTr = 000.000 [null] * **** * 11 element(s): * 3.4500 Al 0.0620 Ba 0.7610 Ca * 0.0170 Fe 0.5430 K 0.1240 Mg * 0.0020 Mn 0.9540 Na 36.0000 O * 14.5330 Si 0.0360 Sr * **** * 13 species in reaction: * -1.0000 Clinoptilolite-dehy -13.8680 H+ * 0.0020 Mn++ 0.0170 Fe+++ * 0.0360 Sr++ 0.0620 Ba++ * 0.1240 Mg++ 0.5430 K+ * 0.7610 Ca++ 0.9540 Na+ * 3.4500 Al+++ 6.9340 H2O * 14.5330 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 32.8947 27.2165 19.4921 12.1056 * 4.7793 -1.1392 -6.3869 -11.7610 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-Ca Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 6 element(s): * 3.4500 Al 1.7335 Ca 0.0170 Fe * 21.8440 H 46.9220 O 14.5330 Si * **** * 7 species in reaction: * -1.0000 Clinoptilolite-Ca -13.8680 H+ * 0.0170 Fe+++ 1.7335 Ca++ * 3.4500 Al+++ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -3.3234 -5.6428 -9.8999 -14.7214 * -20.4488 -26.1649 -32.3164 -39.4939 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-Cs Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 6 element(s): * 3.4500 Al 3.4670 Cs 0.0170 Fe * 21.8440 H 46.9220 O 14.5330 Si * **** * 7 species in reaction: * -1.0000 Clinoptilolite-Cs -13.8680 H+ * 0.0170 Fe+++ 3.4500 Al+++ * 3.4670 Cs+ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -12.1520 -11.6912 -12.8071 -14.7666 * -17.6478 -21.0608 -25.2702 -30.7396 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-K K3.467Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 6 element(s): * 3.4500 Al 0.0170 Fe 21.8440 H * 3.4670 K 46.9220 O 14.5330 Si * **** * 7 species in reaction: * -1.0000 Clinoptilolite-K -13.8680 H+ * 0.0170 Fe+++ 3.4500 Al+++ * 3.4670 K+ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -9.5409 -9.5819 -11.2158 -13.6232 * -16.9382 -20.6995 -25.2043 -30.9401 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 000.000 [null] * **** * 6 element(s): * 3.4500 Al 0.0170 Fe 35.7120 H * 3.4670 N 46.9220 O 14.5330 Si * **** * 7 species in reaction: * -1.0000 Clinoptilolite-NH4 -13.8680 H+ * 0.0170 Fe+++ 3.4500 Al+++ * 3.4670 NH4+ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.0742 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Clinoptilolite-Na Na3.467Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 6 element(s): * 3.4500 Al 0.0170 Fe 21.8440 H * 3.4670 Na 46.9220 O 14.5330 Si * **** * 7 species in reaction: * -1.0000 Clinoptilolite-Na -13.8680 H+ * 0.0170 Fe+++ 3.4500 Al+++ * 3.4670 Na+ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -4.6593 -5.7696 -8.5612 -11.9362 * -16.0971 -20.4363 -25.3442 -31.3726 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Clinoptilolite-Sr Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O * V0PrTr = 632.050 cm**3/mol [source: 92Via/Bru] * **** * 6 element(s): * 3.4500 Al 0.0170 Fe 21.8440 H * 46.9220 O 14.5330 Si 1.7335 Sr * **** * 7 species in reaction: * -1.0000 Clinoptilolite-Sr -13.8680 H+ * 0.0170 Fe+++ 1.7335 Sr++ * 3.4500 Al+++ 14.5330 SiO2(aq) * 17.8560 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -3.6061 -5.7825 -9.8870 -14.5695 * -20.1523 -25.7427 -31.7793 -38.8489 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cristobalite(alpha) SiO2 * V0PrTr = 25.740 cm**3/mol [source: 78hel/del] * **** * 2 element(s): * 2.0000 O 1.0000 Si * **** * 2 species in reaction: * -1.0000 Cristobalite(alpha) 1.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -3.5423 -3.1922 -2.8670 -2.5887 * -2.3064 -2.0706 -1.8770 -1.7420 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cronstedtite-7A Fe2Fe2SiO5(OH)4 * V0PrTr = 110.900 cm**3/mol [source: SUPCRT speq02.dat ] * **** * 4 element(s): * 4.0000 Fe 4.0000 H 9.0000 O * 1.0000 Si * **** * 6 species in reaction: * -1.0000 Cronstedtite-7A -10.0000 H+ * 1.0000 SiO2(aq) 2.0000 Fe++ * 2.0000 Fe+++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 21.4814 17.3756 12.5812 8.2074 * 3.8785 0.3407 -2.7751 -5.7609 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cryolite Na3AlF6 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 3.0000 Na 1.0000 Al 6.0000 F * **** * 4 species in reaction: * -1.0000 Cryolite 3.0000 Na+ * 1.0000 Al+++ 6.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -33.3544 -32.4002 -31.8118 -31.7411 * -32.2984 -33.5077 -35.4754 -38.5707 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Daphnite-14A Fe5AlAlSi3O10(OH)8 * V0PrTr = 213.420 cm**3/mol [source: SUPCRT speq02.dat] * **** * 5 element(s): * 2.0000 Al 5.0000 Fe 8.0000 H * 18.0000 O 3.0000 Si * **** * 6 species in reaction: * -1.0000 Daphnite-14A -16.0000 H+ * 2.0000 Al+++ 3.0000 SiO2(aq) * 5.0000 Fe++ 12.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 60.0171 51.6383 41.7694 32.7295 * 23.8005 16.5785 10.3389 4.4998 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Daphnite-7A Fe5AlAlSi3O10(OH)8 * V0PrTr = 221.200 cm**3/mol [source: SUPCRT speq02.dat] * **** * 5 element(s): * 2.0000 Al 5.0000 Fe 8.0000 H * 18.0000 O 3.0000 Si * **** * 6 species in reaction: * -1.0000 Daphnite-7A -16.0000 H+ * 2.0000 Al+++ 3.0000 SiO2(aq) * 5.0000 Fe++ 12.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 63.6316 55.0117 44.8770 35.6047 * 26.4563 19.0674 12.6966 6.7515 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Dawsonite NaAlCO3(OH)2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 5 element(s): * 1.0000 Al 1.0000 C 2.0000 H * 1.0000 Na 5.0000 O * **** * 6 species in reaction: * -1.0000 Dawsonite -3.0000 H+ * 1.0000 Al+++ 1.0000 HCO3- * 1.0000 Na+ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.6618 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Dolomite Camg(CO3)2 * V0PrTr = 64.365 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 4 element(s): * 2.0000 C 1.0000 Ca 1.0000 Mg * 6.0000 O * **** * 5 species in reaction: * -1.0000 Dolomite -2.0000 H+ * 1.0000 Ca++ 1.0000 Mg++ * 2.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 3.4063 2.5135 1.3314 0.0944 * -1.3493 -2.7744 -4.2968 -6.1006 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Epsomite MgSO4:7H2O * V0PrTr = 146.800 cm**3/mol [source: 79Rob/Hem] * **** * 4 element(s): * 14.0000 H 1.0000 Mg 11.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Epsomite 1.0000 Mg++ * 1.0000 SO4-- 7.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -2.1850 -1.9715 -1.8139 -1.7404 * -1.8025 -2.0663 -2.6012 -3.5518 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Erionite K1.5Na0.9Ca0.9Al4.2Si13.8O36:13.0H2O * V0PrTr = 672.000 cm**3/mol [source: 95Chi/Bis] * **** * 7 element(s): * 4.2000 Al 0.9000 Ca 1.5000 K * 26.0000 H 49.0000 O 13.8000 Si * 0.9000 Na * **** * 8 species in reaction: * -1.0000 Erionite -16.8000 H+ * 1.5000 K+ 4.2000 Al+++ * 0.9000 Ca++ 13.8000 SiO2(aq) * 21.4000 H2O 0.9000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.4264 -4.8296 -8.5254 -11.9726 * -15.1353 -17.5303 -19.7298 -22.3994 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Ferroaluminoceladonite KFeAlSi4O10(OH)2 * V0PrTr = 153.678 cm**3/mol [source: Clays_TJW_1_Rev1a.xls] * **** * 6 element(s): * 1.0000 Al 2.0000 H 1.0000 K * 1.0000 Fe 12.0000 O 4.0000 Si * **** * 7 species in reaction: * -1.0000 Ferroaluminoceladonite -6.0000 H+ * 1.0000 Al+++ 1.0000 K+ * 1.0000 Fe++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.6657 4.5745 2.9253 1.2797 * -0.3933 -1.7825 -3.0649 -4.4541 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Ferroceladonite KFeFeSi4O10(OH)2 * V0PrTr = 156.720 cm**3/mol [source: Clays_TJW_1_Rev1a.xls] * **** * 5 element(s): * 2.0000 Fe 2.0000 H 1.0000 K * 12.0000 O 4.0000 Si * **** * 7 species in reaction: * -1.0000 Ferroceladonite -6.0000 H+ * 1.0000 Fe+++ 1.0000 K+ * 1.0000 Fe++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.7737 -3.0464 -3.7219 -4.4443 * -5.1715 -5.7824 -6.4098 -7.2406 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Fe2(MoO4)3 * V0PrTr = 131.850 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 2.0000 Fe 3.0000 Mo 12.0000 O * **** * 3 species in reaction: * -1.0000 Fe2(MoO4)3 3.0000 MoO4-- * 2.0000 Fe+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -38.5200 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeF3 * V0PrTr = 32.060 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 3.0000 F 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeF3 1.0000 Fe+++ * 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -19.1368 -19.2386 -19.6397 -20.2803 * -21.2782 -22.5050 -24.0432 -26.0946 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Fe2(SO4)3 * V0PrTr = 130.770 cm**3/mol [source: 79Rob/Hem] * **** * 3 element(s): * 2.0000 Fe 12.0000 O 3.0000 S * **** * 3 species in reaction: * -1.0000 Fe2(SO4)3 2.0000 Fe+++ * 3.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.5147 0.8936 -3.9957 -9.1664 * -15.1498 -20.8688 -26.6630 -33.0596 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Fluorapatite Ca5(PO4)3F * V0PrTr = 160.000 cm**3/mol [source: 504.302/3.2 90Rob/Cam] * **** * 4 element(s): * 5.0000 Ca 1.0000 F 12.0000 O * 3.0000 P * **** * 5 species in reaction: * -1.0000 Fluorapatite -3.0000 H+ * 1.0000 F- 3.0000 HPO4-- * 5.0000 Ca++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -23.8548 -24.9940 -27.0651 -29.7302 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Fluorite CaF2 * V0PrTr = 24.542 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 Ca 2.0000 F * **** * 3 species in reaction: * -1.0000 Fluorite 1.0000 Ca++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -10.3098 -10.0371 -9.9067 -9.9670 * -10.2653 -10.7841 -11.5550 -12.7028 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gaylussite CaNa2(CO3)2:5H2O * V0PrTr = 148.150 cm**3/mol [source: 73Don ] * **** * 5 element(s): * 2.0000 C 1.0000 Ca 10.0000 H * 2.0000 Na 11.0000 O * **** * 6 species in reaction: * -1.0000 Gaylussite -2.0000 H+ * 1.0000 Ca++ 2.0000 HCO3- * 2.0000 Na+ 5.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 11.2576 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Gibbsite Al(OH)3 * V0PrTr = 31.956 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 1.0000 Al 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Gibbsite -3.0000 H+ * 1.0000 Al+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.7560 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * Glaserite NaK3(SO4)2 * * Also known as "Glasserite" and Aphthitalite * V0PrTr = 246.230 cm**3/mol [source: 86Jen ] * **** * 4 element(s): * 1.0000 Na 3.0000 K 8.0000 O * 2.0000 S * **** * 4 species in reaction: * -1.0000 Glaserite 1.0000 Na+ * 2.0000 SO4-- 3.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -3.8027 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Glauberite Na2Ca(SO4)2 * V0PrTr = 101.120 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 Ca 2.0000 Na 8.0000 O * 2.0000 S * **** * 4 species in reaction: * -1.0000 Glauberite 1.0000 Ca++ * 2.0000 Na+ 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -4.7768 -5.1827 -5.7677 -6.5632 * -7.8550 -9.8619 -12.7194 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Goethite FeOOH * V0PrTr = 20.820 cm**3/mol [source: 79Rob/Hem] * **** * 3 element(s): * 1.0000 Fe 1.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Goethite -3.0000 H+ * 1.0000 Fe+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.5251 0.5347 -0.6066 -1.6494 * -2.7014 -3.5942 -4.4184 -5.2402 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Greenalite Fe3Si2O5(OH)4 * V0PrTr = 115.000 cm**3/mol [source: SUPCRT speq02.dat] * **** * 4 element(s): * 3.0000 Fe 4.0000 H 9.0000 O * 2.0000 Si * **** * 5 species in reaction: * -1.0000 Greenalite -6.0000 H+ * 2.0000 SiO2(aq) 3.0000 Fe++ * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 26.0534 23.1624 19.7179 16.5850 * 13.5453 11.1388 9.0868 7.1439 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gypsum CaSO4:2H2O * V0PrTr = 74.690 cm**3/mol [source: 79Rob/Hem] * **** * 4 element(s): * 1.0000 Ca 4.0000 H 6.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Gypsum 1.0000 Ca++ * 1.0000 SO4-- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -4.5436 -4.5199 -4.6536 -4.9448 * -5.3130 -5.4993 -5.3650 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Halite NaCl * V0PrTr = 27.015 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 Cl 1.0000 Na * **** * 3 species in reaction: * -1.0000 Halite 1.0000 Cl- * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 1.5012 1.5857 1.6084 1.5690 * 1.4423 1.2137 0.8264 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Hematite Fe2O3 * V0PrTr = 30.274 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 2.0000 Fe 3.0000 O * **** * 4 species in reaction: * -1.0000 Hematite -6.0000 H+ * 2.0000 Fe+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.1715 0.1086 -2.2815 -4.4731 * -6.6792 -8.5315 -10.2124 -11.8565 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hemihydrate CaSO4:0.5H2O * * Also known as Bassanite (which is probably more proper) * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Ca 1.0000 H 4.5000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Hemihydrate 1.0000 Ca++ * 1.0000 SO4-- 0.5000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -3.4301 -3.7773 -4.2698 -4.9372 * -5.8587 -6.7479 -7.6614 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Heulandite Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 * V0PrTr = 000.000 [null] * **** * 9 element(s): * 2.1650 Al 0.0650 Ba 0.5850 Ca * 12.0000 H 0.1320 K 0.3830 Na * 24.0000 O 6.8350 Si 0.1750 Sr * **** * 10 species in reaction: * -1.0000 Heulandite -8.6600 H+ * 0.0650 Ba++ 0.1320 K+ * 0.1750 Sr++ 0.3830 Na+ * 0.5850 Ca++ 2.1650 Al+++ * 6.8350 SiO2(aq) 10.3300 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.7184 3.6220 0.6905 -2.0963 * -4.8363 -7.0706 -9.1445 -11.4378 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hexahydrite MgSO4:6H2O * V0PrTr = 132.580 cm**3/mol [source: 67rob/bet] * **** * 4 element(s): * 12.0000 H 1.0000 Mg 10.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Hexahydrite 1.0000 Mg++ * 1.0000 SO4-- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.6462 -1.6712 -1.8055 -2.0168 * -2.3767 -2.8875 -3.6286 -4.7521 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Huntite Camg3(CO3)4 * V0PrTr = 122.900 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 4 element(s): * 4.0000 C 1.0000 Ca 3.0000 Mg * 12.0000 O * **** * 5 species in reaction: * -1.0000 Huntite -4.0000 H+ * 1.0000 Ca++ 3.0000 Mg++ * 4.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 12.9081 10.3010 7.0008 3.6895 * 0.0002 -3.4647 -6.9953 -10.9953 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hydroxylapatite Ca5(OH)(PO4)3 * V0PrTr = 163.000 cm**3/mol [source: 502.311/3.08 90rob/cAm] * **** * 4 element(s): * 5.0000 Ca 1.0000 H 13.0000 O * 3.0000 P * **** * 5 species in reaction: * -1.0000 Hydroxylapatite -4.0000 H+ * 1.0000 H2O 3.0000 HPO4-- * 5.0000 Ca++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.2733 -3.0746 -6.9553 -11.1770 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hydromagnesite Mg5(CO3)4(OH)2:4H2O * V0PrTr = 208.800 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 4 element(s): * 4.0000 C 10.0000 H 5.0000 Mg * 18.0000 O * **** * 5 species in reaction: * -1.0000 Hydromagnesite -6.0000 H+ * 4.0000 HCO3- 5.0000 Mg++ * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 35.5731 30.8539 25.2242 19.9126 * 14.3962 9.5952 5.0396 0.2069 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Illite K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 * V0PrTr = 139.346 cm**3/mol [source: Clays_TJW_1_Rev1a.xls] * **** * 6 element(s): * 2.3000 Al 2.0000 H 0.6000 K * 0.2500 Mg 12.0000 O 3.5000 Si * **** * 7 species in reaction: * -1.0000 Illite -8.0000 H+ * 0.2500 Mg++ 0.6000 K+ * 2.3000 Al+++ 3.5000 SiO2(aq) * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 11.1913 8.3706 4.7199 1.2042 * -2.3885 -5.3930 -8.0973 -10.7757 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Jarosite KFe3(SO4)2(OH)6 * V0PrTr = 156.750 cm**3/mol [source: 73Don/Ond] * **** * 5 element(s): * 3.0000 Fe 6.0000 H 1.0000 K * 14.0000 O 2.0000 S * **** * 6 species in reaction: * -1.0000 Jarosite -6.0000 H+ * 1.0000 K+ 2.0000 SO4-- * 3.0000 Fe+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.3706 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Jarosite-Na NaFe3(SO4)2(OH)6 * V0PrTr = 168.420 cm**3/mol [source: 74rob/rap] * **** * 5 element(s): * 3.0000 Fe 6.0000 H 1.0000 Na * 14.0000 O 2.0000 S * **** * 6 species in reaction: * -1.0000 Jarosite-Na -6.0000 H+ * 1.0000 Na+ 2.0000 SO4-- * 3.0000 Fe+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -5.4482 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * K-Feldspar KAlSi3O8 * V0PrTr = 108.870 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 1.0000 Al 1.0000 K 8.0000 O * 3.0000 Si * **** * 6 species in reaction: * -1.0000 K-Feldspar -4.0000 H+ * 1.0000 Al+++ 1.0000 K+ * 2.0000 H2O 3.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.4117 -0.1903 -1.1255 -2.0445 * -2.9603 -3.7177 -4.4359 -5.2567 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * K2CO3 K2CO3 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 K 1.0000 C 3.0000 O * **** * 4 species in reaction: * -1.0000 K2CO3 -1.0000 H+ * 2.0000 K+ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 15.9754 15.3005 14.4517 13.6060 * 12.6772 11.8278 10.9900 10.0667 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K2CO3:1.5H2O * V0PrTr = 80.880 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 C 3.0000 H 2.0000 K * 4.5000 O * **** * 5 species in reaction: * -1.0000 K2CO3:1.5H2O -1.0000 H+ * 1.0000 HCO3- 1.5000 H2O * 2.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 13.3720 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * K2O K2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 2.0000 K 1.0000 O * **** * 4 species in reaction: * -1.0000 K2O -2.0000 H+ * 2.0000 K+ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 90.8494 83.9772 76.0947 68.9151 * 61.8692 56.3234 51.8348 48.1070 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K2Si4O9 K2Si4O9 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 K 4.0000 Si 9.0000 O * **** * 5 species in reaction: * -1.0000 K2Si4O9 -2.0000 H+ * 2.0000 K+ 4.0000 SiO2(aq) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 14.7406 14.5138 13.9301 13.3185 * 12.7462 12.3381 11.9945 11.5627 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K3H(SO4)2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 H 3.0000 K 8.0000 O * 2.0000 S * **** * 4 species in reaction: * -1.0000 K3H(SO4)2 1.0000 H+ * 2.0000 SO4-- 3.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -3.5425 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * K8H4(CO3)6:3H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 6.0000 C 10.0000 H 8.0000 K * 21.0000 O * **** * 5 species in reaction: * -1.0000 K8H4(CO3)6:3H2O -2.0000 H+ * 3.0000 H2O 6.0000 HCO3- * 8.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 27.6874 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Kainite KMgClSO4:3H2O * V0PrTr = 115.300 cm**3/mol [source: 73Don ] * **** * 6 element(s): * 1.0000 Cl 6.0000 H 1.0000 K * 1.0000 Mg 7.0000 O 1.0000 S * **** * 6 species in reaction: * -1.0000 Kainite 1.0000 Cl- * 1.0000 K+ 1.0000 Mg++ * 1.0000 SO4-- 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -0.1926 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * KAlCl4 KAlCl4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 K 1.0000 Al 4.0000 Cl * **** * 4 species in reaction: * -1.0000 KAlCl4 1.0000 K+ * 1.0000 Al+++ 4.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 38.3867 34.4833 29.5755 24.6624 * 19.2624 14.3665 9.6565 4.7242 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K2HPO4 K2HPO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 2.0000 K 1.0000 H 1.0000 P * 4.0000 O * **** * 3 species in reaction: * -1.0000 K2HPO4 2.0000 K+ * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 3.3133 3.0685 2.5835 1.9386 * 1.0417 0.0399 -1.1181 -2.5689 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K3AlCl6 K3AlCl6 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 3.0000 K 1.0000 Al 6.0000 Cl * **** * 4 species in reaction: * -1.0000 K3AlCl6 3.0000 K+ * 1.0000 Al+++ 6.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 34.5222 31.6052 27.6525 23.4370 * 18.4990 13.7142 8.7875 3.2221 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K3AlF6 K3AlF6 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 3.0000 K 1.0000 Al 6.0000 F * **** * 4 species in reaction: * -1.0000 K3AlF6 3.0000 K+ * 1.0000 Al+++ 6.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -25.5229 -24.8505 -24.6381 -24.9796 * -26.0252 -27.6893 -30.0741 -33.5435 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * K3PO4 K3PO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 3.0000 K 1.0000 P 4.0000 O * **** * 4 species in reaction: * -1.0000 K3PO4 -1.0000 H+ * 3.0000 K+ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 14.4681 13.5920 12.3738 11.0575 * 9.5009 7.9790 6.3959 4.5815 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Kalicinite KHCO3 * V0PrTr = 46.140 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 C 1.0000 H 1.0000 K * 3.0000 O * **** * 3 species in reaction: * -1.0000 Kalicinite 1.0000 HCO3- * 1.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 0.2814 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * KAl(SO4)2 KAl(SO4)2 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 K 1.0000 Al 2.0000 S * 8.0000 O * **** * 4 species in reaction: * -1.0000 KAl(SO4)2 1.0000 K+ * 1.0000 Al+++ 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 4.6073 2.6929 0.0249 -2.8654 * -6.2930 -9.6536 -13.1447 -17.0973 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * KAl(SO4)2:3H2O KAl(SO4)2:3H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 5 element(s): * 1.0000 K 1.0000 Al 2.0000 S * 6.0000 H 11.0000 O * **** * 5 species in reaction: * -1.0000 KAl(SO4)2:3H2O 1.0000 K+ * 1.0000 Al+++ 2.0000 SO4-- * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.3136 -1.3959 -3.0511 -4.9506 * -7.3269 -9.7903 -12.5013 -15.7659 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * KAl(SO4)2:12H2O KAl(SO4)2:12H2O * * Also known as Alum-K * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 5 element(s): * 1.0000 K 1.0000 Al 2.0000 S * 24.0000 H 20.0000 O * **** * 5 species in reaction: * -1.0000 KAl(SO4)2:12H2O 1.0000 K+ * 1.0000 Al+++ 2.0000 SO4-- * 12.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -7.4823 -6.9137 -6.4929 -6.3701 * -6.7333 -7.7110 -9.4137 -12.0982 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Kaolinite Al2Si2O5(OH)4 * V0PrTr = 99.520 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 4 element(s): * 2.0000 Al 4.0000 H 9.0000 O * 2.0000 Si * **** * 5 species in reaction: * -1.0000 Kaolinite -6.0000 H+ * 2.0000 Al+++ 2.0000 SiO2(aq) * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 8.3594 5.9539 3.0170 0.2885 * -2.4351 -4.6801 -6.6856 -8.6532 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * KBr KBr * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 K 1.0000 Br * **** * 3 species in reaction: * -1.0000 KBr 1.0000 K+ * 1.0000 Br- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.7037 1.0666 1.3888 1.5926 * 1.6788 1.6195 1.4186 1.0275 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * KClO4 KClO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 K 1.0000 Cl 4.0000 O * **** * 3 species in reaction: * -1.0000 KClO4 1.0000 K+ * 1.0000 ClO4- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -2.4359 -1.6258 -0.7668 -0.0514 * 0.5597 0.9338 1.1045 1.0509 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * KH2PO4 KH2PO4 * * Note: Archerite is approximately K(0.75)(NH4)(0.25)H2PO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 K 2.0000 H 1.0000 P * 4.0000 O * **** * 4 species in reaction: * -1.0000 KH2PO4 1.0000 K+ * 1.0000 H+ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -8.1968 -7.7296 -7.3877 -7.2706 * -7.4081 -7.7993 -8.4480 -9.4559 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * KI KI * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 K 1.0000 I * **** * 3 species in reaction: * -1.0000 KI 1.0000 K+ * 1.0000 I- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 1.6508 1.9904 2.2907 2.4753 * 2.5413 2.4648 2.2499 1.8484 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Kieserite MgSO4:H2O * V0PrTr = 56.600 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 2.0000 H 1.0000 Mg 5.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Kieserite 1.0000 H2O * 1.0000 Mg++ 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.7200 -0.0239 -1.0716 -2.2058 * -3.5575 -4.9071 -6.3552 -8.0716 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * KMgCl3:2H2O KMgCl3:2H2O * * This is a less hydrous relative of Carnallite, KMgCl3:6H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 5 element(s): * 3.0000 Cl 4.0000 H 1.0000 K * 1.0000 Mg 2.0000 O * **** * 5 species in reaction: * -1.0000 KMgCl3:2H2O 1.0000 K+ * 1.0000 Mg++ 2.0000 H2O * 3.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 13.9755 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 [82Wag/Eva] * +-------------------------------------------------------------------- * KNaCO3:6H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 5 element(s): * 1.0000 C 12.0000 H 1.0000 K * 1.0000 Na 9.0000 O * **** * 6 species in reaction: * -1.0000 KNaCO3:6H2O -1.0000 H+ * 1.0000 HCO3- 1.0000 K+ * 1.0000 Na+ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 10.2233 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * KOH KOH * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 K 1.0000 O 1.0000 H * **** * 4 species in reaction: * -1.0000 KOH -1.0000 H+ * 1.0000 K+ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 26.4841 24.6647 22.5853 20.7013 * 18.8618 17.4194 16.2516 15.2751 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Labile_Salt Na2Ca5(SO4)6:3H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 5 element(s): * 2.0000 Na 5.0000 Ca 6.0000 S * 27.0000 O 6.0000 H * **** * 5 species in reaction: * -1.0000 Labile_Salt 2.0000 Na+ * 5.0000 Ca++ 6.0000 SO4-- * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 18.2726 8.4195 6.7359 7.3639 * 22.1880 62.5432 135.5774 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Lansfordite MgCO3:5H2O * V0PrTr = 100.800 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 C 10.0000 H 1.0000 Mg * 8.0000 O * **** * 5 species in reaction: * -1.0000 Lansfordite -1.0000 H+ * 1.0000 HCO3- 1.0000 Mg++ * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.8409 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Laumontite K0.2Na0.2Ca1.8Al4Si8.0O24:8.0H2O * V0PrTr = 406.400 cm**3/mol [source: 95Chi/Bis] * **** * 7 element(s): * 4.0000 Al 0.2000 Na 16.0000 H * 0.2000 K 32.0000 O 8.0000 Si * 1.8000 Ca * **** * 8 species in reaction: * -1.0000 Laumontite -16.0000 H+ * 1.8000 Ca++ 4.0000 Al+++ * 0.2000 K+ 8.0000 SiO2(aq) * 16.0000 H2O 0.2000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 19.4704 14.2657 7.6939 1.6028 * -4.3587 -9.1673 -13.4421 -17.7733 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Leonhardtite MgSO4:4H2O * * Also known as Starkeyite (which is probably more proper) * V0PrTr = 95.740 cm**3/mol [source: 86Jen ] * **** * 4 element(s): * 1.0000 Mg 1.0000 S 8.0000 O * 8.0000 H * **** * 4 species in reaction: * -1.0000 Leonhardtite 1.0000 Mg++ * 1.0000 SO4-- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.7446 -1.0359 -1.5115 -2.0704 * -2.8064 -3.6369 -4.6484 -5.9991 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Leonite K2Mg(SO4)2:4H2O * V0PrTr = 166.300 cm**3/mol [source: 73Don ] * **** * 5 element(s): * 8.0000 H 2.0000 K 1.0000 Mg * 12.0000 O 2.0000 S * **** * 5 species in reaction: * -1.0000 Leonite 1.0000 Mg++ * 2.0000 K+ 2.0000 SO4-- * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -3.9790 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Lime CaO * V0PrTr = 16.764 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 Ca 1.0000 O * **** * 4 species in reaction: * -1.0000 Lime -2.0000 H+ * 1.0000 Ca++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 35.6809 32.5761 29.0106 25.7563 * 22.5452 19.9878 17.8747 16.0584 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Magnesite MgCO3 * V0PrTr = 28.018 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 3 element(s): * 1.0000 C 1.0000 Mg 3.0000 O * **** * 4 species in reaction: * -1.0000 Magnesite -1.0000 H+ * 1.0000 HCO3- 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.9734 2.2936 1.4383 0.5875 * -0.3520 -1.2275 -2.1152 -3.1178 * * Source: data0.ymp.R2 * * Nagra = 2.041 * +-------------------------------------------------------------------- * Magnetite Fe3O4 * sp.type = solid * V0PrTr = 44.524 cm**3/mol [source: 78hel/del] * **** * 2 element(s): * 3.0000 Fe 4.0000 O * **** * 5 species in reaction: * -1.0000 Magnetite -8.0000 H+ * 1.0000 Fe++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.9293 10.4724 6.4783 2.8254 * -0.8248 -3.8413 -6.5132 -9.0533 * * Source: data0.ymp.R2 * * Nagra = 10.02 * +-------------------------------------------------------------------- * Maximum_Microcline KAlSi3O8 * V0PrTr = 108.741 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 1.0000 Al 1.0000 K 8.0000 O * 3.0000 Si * **** * 6 species in reaction: * -1.0000 Maximum_Microcline -4.0000 H+ * 1.0000 Al+++ 1.0000 K+ * 2.0000 H2O 3.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.4073 -0.1903 -1.1298 -2.0573 * -2.9804 -3.7384 -4.4505 -5.2601 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mercallite KHSO4 * V0PrTr = 58.590 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 H 1.0000 K 4.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Mercallite 1.0000 H+ * 1.0000 K+ 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -1.4015 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Mesolite Na.676Ca.657Al1.99Si3.01O10:2.647H2O * V0PrTr = 171.700 cm**3/mol [source: 387.783/2.259 90rob/cam] * **** * 6 element(s): * 1.9900 Al 0.6570 Ca 5.2940 H * 0.6760 Na 12.6470 O 3.0100 Si * **** * 7 species in reaction: * -1.0000 Mesolite -7.9600 H+ * 0.6570 Ca++ 0.6760 Na+ * 1.9900 Al+++ 3.0100 SiO2(aq) * 6.6270 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 16.0131 13.0290 9.3709 5.9953 * 2.6630 -0.0574 -2.4907 -4.9270 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * MgBr2 MgBr2 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Mg 2.0000 Br * **** * 3 species in reaction: * -1.0000 MgBr2 1.0000 Mg++ * 2.0000 Br- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 30.5647 27.6871 24.1891 20.8105 * 17.2451 14.1542 11.3116 8.4666 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * MgCl2:H2O MgCl2:H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Mg 2.0000 Cl 2.0000 H * 1.0000 O * **** * 4 species in reaction: * -1.0000 MgCl2:H2O 1.0000 Mg++ * 2.0000 Cl- 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 17.9425 16.1034 13.8206 11.5702 * 9.1311 6.9385 4.8264 2.5834 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * MgCl2:2H2O MgCl2:2H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Mg 2.0000 Cl 4.0000 H * 2.0000 O * **** * 4 species in reaction: * -1.0000 MgCl2:2H2O 1.0000 Mg++ * 2.0000 Cl- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 14.1587 12.7500 10.9786 9.2142 * 7.2745 5.4934 3.7276 1.7805 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * MgCl2:4H2O MgCl2:4H2O * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Mg 2.0000 Cl 8.0000 H * 4.0000 O * **** * 4 species in reaction: * -1.0000 MgCl2:4H2O 1.0000 Mg++ * 2.0000 Cl- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 7.9750 7.3158 6.4425 5.5400 * 4.4947 3.4584 2.3245 0.9217 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * MgI2 MgI2 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Mg 2.0000 I * **** * 3 species in reaction: * -1.0000 MgI2 1.0000 Mg++ * 2.0000 I- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 37.7752 34.4420 30.4300 26.5829 * 22.5529 19.0925 15.9499 12.8597 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * MgMoO4 MgMoO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Mg 1.0000 Mo 4.0000 O * **** * 3 species in reaction: * -1.0000 MgMoO4 1.0000 Mg++ * 1.0000 MoO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.2823 -0.6290 -1.8596 -3.1637 * -4.6893 -6.1798 -7.7405 -9.5439 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * Mg(NO3)2 Mg(NO3)2 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Mg 2.0000 N 6.0000 O * **** * 3 species in reaction: * -1.0000 Mg(NO3)2 1.0000 Mg++ * 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 16.5292 15.1741 13.4524 11.7254 * 9.8189 8.0672 6.3389 4.4551 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * MgOHCl * V0PrTr = 33.230 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 Cl 1.0000 H 1.0000 Mg * 1.0000 O * **** * 5 species in reaction: * -1.0000 MgOHCl -1.0000 H+ * 1.0000 Cl- 1.0000 H2O * 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 17.8133 15.9370 13.7021 11.5892 * 9.4058 7.5465 5.8562 4.1784 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * MgSO4 MgSO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Mg 1.0000 S 4.0000 O * **** * 3 species in reaction: * -1.0000 MgSO4 1.0000 Mg++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 6.2191 4.8599 3.0854 1.2669 * -0.7786 -2.6896 -4.5999 -6.7016 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Minnesotaite Fe3Si4O10(OH)2 * V0PrTr = 147.860 cm**3/mol [source: SUPCRT speq02.dat] * **** * 4 element(s): * 3.0000 Fe 2.0000 H 12.0000 O * 4.0000 Si * **** * 5 species in reaction: * -1.0000 Minnesotaite -6.0000 H+ * 3.0000 Fe++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 17.1553 15.0002 12.2222 9.6380 * 7.1347 5.1629 3.4582 1.7440 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mirabilite Na2SO4:10H2O * V0PrTr = 219.800 cm**3/mol [source: 79Rob/Hem] * **** * 4 element(s): * 20.0000 H 2.0000 Na 14.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Mirabilite 1.0000 SO4-- * 2.0000 Na+ 10.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -2.5060 -1.2185 2.1568 13.7989 * 45.1980 97.6877 171.5797 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Misenite K8H6(SO4)7 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 6.0000 H 8.0000 K 28.0000 O * 7.0000 S * **** * 4 species in reaction: * -1.0000 Misenite 6.0000 H+ * 7.0000 SO4-- 8.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -10.8061 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Molysite FeCl3 * V0PrTr = 55.855 [source: 162.203/2.904 90rob/cam] * **** * 2 element(s): * 3.0000 Cl 1.0000 Fe * **** * 3 species in reaction: * -1.0000 Molysite 1.0000 Fe+++ * 3.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.8514 13.5217 10.5451 7.5206 * 4.1357 0.9961 -2.1068 -5.4602 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Montmorillonite-H H0.33Mg0.33Al1.67Si4O10(OH)2 * V0PrTr = 132.216 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 1.6700 Al 0.3300 Mg 12.0000 O * 4.0000 Si 2.3300 H * **** * 6 species in reaction: * -1.0000 Montmorillonite-H -5.6700 H+ * 0.3300 Mg++ 4.0000 SiO2(aq) * 1.6700 Al+++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.1333 1.4445 -0.9146 -3.2347 * -5.6069 -7.5864 -9.3859 -11.2358 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Montmorillonite-Na Na0.33Mg0.33Al1.67Si4O10(OH)2 * V0PrTr = 134.030 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 1.6700 Al 0.3300 Mg 12.0000 O * 4.0000 Si 2.0000 H 0.3300 Na * **** * 7 species in reaction: * -1.0000 Montmorillonite-Na -6.0000 H+ * 0.3300 Mg++ 4.0000 SiO2(aq) * 1.6700 Al+++ 4.0000 H2O * 0.3300 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.1752 2.4583 0.0686 -2.2746 * -4.6636 -6.6516 -8.4568 -10.3142 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Montmorillonite-K K0.33Mg0.33Al1.67Si4O10(OH)2 * V0PrTr = 137.455 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 1.6700 Al 0.3300 Mg 12.0000 O * 4.0000 Si 2.0000 H 0.3300 K * **** * 7 species in reaction: * -1.0000 Montmorillonite-K -6.0000 H+ * 0.3300 Mg++ 4.0000 SiO2(aq) * 1.6700 Al+++ 4.0000 H2O * 0.3300 K+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.7554 2.1194 -0.1824 -2.4524 * -4.7777 -6.7228 -8.4982 -10.3337 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Montmorillonite-Ca Ca0.165Mg0.33Al1.67Si4O10(OH)2 * V0PrTr = 133.070 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 1.6700 Al 0.3300 Mg 12.0000 O * 4.0000 Si 2.0000 H 0.1650 Ca * **** * 7 species in reaction: * -1.0000 Montmorillonite-Ca -6.0000 H+ * 0.3300 Mg++ 4.0000 SiO2(aq) * 1.6700 Al+++ 4.0000 H2O * 0.1650 Ca++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.2226 2.4024 -0.1121 -2.5786 * -5.1015 -7.2081 -9.1212 -11.0793 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Montmorillonite-Mg Mg0.495Al1.67Si4O10(OH)2 * V0PrTr = 132.029 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 1.6700 Al 0.4950 Mg 12.0000 O * 4.0000 Si 2.0000 H * **** * 6 species in reaction: * -1.0000 Montmorillonite-Mg -6.0000 H+ * 0.4950 Mg++ 4.0000 SiO2(aq) * 1.6700 Al+++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.2348 2.3643 -0.2067 -2.7218 * -5.2890 -7.4277 -9.3650 -11.3418 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mordenite Ca.2895Na.361Al.94Si5.06O12:3.468H2O * V0PrTr = 000.000 [null] * **** * 6 element(s): * 0.9400 Al 0.2895 Ca 6.9360 H * 0.3610 Na 15.4680 O 5.0600 Si * **** * 7 species in reaction: * -1.0000 Mordenite -3.7600 H+ * 0.2895 Ca++ 0.3610 Na+ * 0.9400 Al+++ 5.0600 SiO2(aq) * 5.3480 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -4.3249 -4.5423 -5.1668 -5.8036 * -6.3837 -6.8167 -7.2523 -7.8972 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NaBr NaBr * V0PrTr = 32.120 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 1.0000 Br 1.0000 Na * **** * 3 species in reaction: * -1.0000 NaBr 1.0000 Br- * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.8928 2.9204 2.8741 2.7631 * 2.5659 2.3051 1.9570 1.4534 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * NaClO4 NaClO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Na 1.0000 Cl 4.0000 O * **** * 3 species in reaction: * -1.0000 NaClO4 1.0000 Na+ * 1.0000 ClO4- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.6003 2.8350 3.0499 3.1996 * 3.2815 3.2618 3.1311 2.8393 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * NaI NaI * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Na 1.0000 I * **** * 3 species in reaction: * -1.0000 NaI 1.0000 I- * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 5.2490 5.1306 4.9213 4.6621 * 4.3173 3.9386 3.4946 2.9131 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * NaNO2 NaNO2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Na 1.0000 N 2.0000 O * **** * 3 species in reaction: * -1.0000 NaNO2 1.0000 Na+ * 1.0000 NO2- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.4463 0.7016 0.9233 1.0645 * 1.1223 1.0668 0.8883 0.5311 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * NaOH NaOH * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Na 1.0000 O 1.0000 H * **** * 4 species in reaction: * -1.0000 NaOH -1.0000 H+ * 1.0000 Na+ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 22.5215 20.9050 19.0778 17.4498 * 15.8934 14.7001 13.7517 12.9665 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Na2CO3:7H2O Na2CO3:7H2O * V0PrTr = 153.710 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 C 14.0000 H 2.0000 Na * 10.0000 O * **** * 5 species in reaction: * -1.0000 Na2CO3:7H2O -1.0000 H+ * 1.0000 HCO3- 2.0000 Na+ * 7.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 9.8791 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Na2CrO4 Na2CrO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 Na 1.0000 Cr 4.0000 O * **** * 3 species in reaction: * -1.0000 Na2CrO4 2.0000 Na+ * 1.0000 CrO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 3.8174 3.5616 3.0863 2.4888 * 1.6926 0.8211 -0.1898 -1.4884 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Na2MoO4 Na2MoO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 Na 1.0000 Mo 4.0000 O * **** * 3 species in reaction: * -1.0000 Na2MoO4 2.0000 Na+ * 1.0000 MoO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 1.3433 1.2688 1.0365 0.6932 * 0.1815 -0.4363 -1.2190 -2.3110 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Na2O Na2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 2.0000 Na 1.0000 O * **** * 4 species in reaction: * -1.0000 Na2O -2.0000 H+ * 2.0000 Na+ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 72.4983 66.8982 60.5118 54.7439 * 49.1413 44.7785 41.2780 38.3839 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Na2SO4(Sol-3) Na2SO4(Sol-3) * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 Na 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Na2SO4(Sol-3) 1.0000 SO4-- * 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.0350 -0.0439 -0.2316 -0.5596 * -1.0835 -1.7360 -2.5684 -3.7205 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Na3H(SO4)2 Na3H(SO4)2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 H 3.0000 Na 8.0000 O * 2.0000 S * **** * 4 species in reaction: * -1.0000 Na3H(SO4)2 1.0000 H+ * 2.0000 SO4-- 3.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -0.8143 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Kogarkoite Na3SO4F * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 3.0000 Na 1.0000 F 1.0000 S * 4.0000 O * **** * 4 species in reaction: * -1.0000 Kogarkoite 3.0000 Na+ * 1.0000 SO4-- 1.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.2018 -2.0247 -2.0694 -2.3260 * -2.8603 -3.6269 -4.6979 -6.2783 * * Source: 01fel/mac, 94fel/rus, and 99gur/gor * * [Solids_j_Kogarkoite_TJW.xls] * +-------------------------------------------------------------------- * Na4Ca(SO4)3:2H2O Na4Ca(SO4)3:2H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 5 element(s): * 1.0000 Ca 4.0000 H 4.0000 Na * 14.0000 O 3.0000 S * **** * 5 species in reaction: * -1.0000 Na4Ca(SO4)3:2H2O 1.0000 Ca++ * 2.0000 H2O 3.0000 SO4-- * 4.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -5.6723 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Nahcolite NaHCO3 * V0PrTr = 38.620 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 C 1.0000 H 1.0000 Na * 3.0000 O * **** * 3 species in reaction: * -1.0000 Nahcolite 1.0000 HCO3- * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.0560 -0.7061 -0.3518 -0.0700 * 0.1454 0.2296 0.1749 -0.0740 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Natrite Na2CO3 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 2.0000 Na 1.0000 C 3.0000 O * **** * 4 species in reaction: * -1.0000 Natrite -1.0000 H+ * 2.0000 Na+ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 11.6028 10.9840 10.2336 9.5237 * 8.7835 8.1278 7.4770 6.7236 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Natron Na2CO3:10H2O * V0PrTr = 195.990 cm**3/mol [source: 73Don ] * **** * 4 element(s): * 1.0000 C 20.0000 H 2.0000 Na * 13.0000 O * **** * 5 species in reaction: * -1.0000 Natron -1.0000 H+ * 1.0000 HCO3- 2.0000 Na+ * 10.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 9.5145 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Natrolite Na2Al2Si3O10:2H2O * V0PrTr = 000.000 [null] * **** * 5 element(s): * 2.0000 Al 4.0000 H 2.0000 Na * 12.0000 O 3.0000 Si * **** * 6 species in reaction: * -1.0000 Natrolite -8.0000 H+ * 2.0000 Al+++ 2.0000 Na+ * 3.0000 SiO2(aq) 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 21.0240 17.9209 14.1477 10.7013 * 7.3511 4.6742 2.3348 0.0358 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nesquehonite MgCO3:3H2O * V0PrTr = 74.790 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 4 element(s): * 1.0000 C 6.0000 H 1.0000 Mg * 6.0000 O * **** * 5 species in reaction: * -1.0000 Nesquehonite -1.0000 H+ * 1.0000 HCO3- 1.0000 Mg++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 6.4163 4.9955 4.8188 4.7099 * 4.5592 4.3500 4.0310 3.5189 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NH4Cl NH4Cl * * Sal Ammoniac * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 N 4.0000 H 1.0000 Cl * **** * 3 species in reaction: * -1.0000 NH4Cl 1.0000 NH4+ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 1.0768 1.3355 1.5536 1.6687 * 1.6663 1.5295 1.2549 0.7898 * * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] * +-------------------------------------------------------------------- * NH4ClO4 NH4ClO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 N 4.0000 H 1.0000 Cl * 4.0000 O * **** * 3 species in reaction: * -1.0000 NH4ClO4 1.0000 NH4+ * 1.0000 ClO4- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.6588 -0.1071 0.4788 0.9693 * 1.3870 1.6322 1.7164 1.6054 * * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] * +-------------------------------------------------------------------- * NH4I NH4I * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 N 4.0000 H 1.0000 I * **** * 3 species in reaction: * -1.0000 NH4I 1.0000 NH4+ * 1.0000 I- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 3.1806 3.4008 3.5803 3.6670 * 3.6470 3.5096 3.2494 2.8137 * * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] * +-------------------------------------------------------------------- * (NH4)2SO4 (NH4)2SO4 * * Mascagnite * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 2.0000 N 8.0000 H 1.0000 S * 4.0000 O * **** * 3 species in reaction: * -1.0000 (NH4)2SO4 2.0000 NH4+ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.1596 0.3081 0.3010 0.1227 * -0.2793 -0.8600 -1.6532 -2.7831 * * Source: 95Bar/Pla [Solids_j_NH4_TJW_1.xls] * +-------------------------------------------------------------------- * Niter KNO3 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 K 1.0000 N 3.0000 O * **** * 3 species in reaction: * -1.0000 Niter 1.0000 K+ * 1.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.8418 -0.2344 0.3772 0.8541 * 1.2188 1.3891 1.3856 1.1754 * * Source: 95Bar/Pla [Solids_j_K_TJW_1.xls] * +-------------------------------------------------------------------- * Nontronite-Mg Mg.165Fe2Al.33Si3.67H2O12 * V0PrTr = 134.809 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 2.0000 Fe 2.0000 H * 0.1650 Mg 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Nontronite-Mg -7.3200 H+ * 0.1650 Mg++ 0.3300 Al+++ * 2.0000 Fe+++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.1162 -11.1382 -12.6726 -14.1977 * -15.7631 -17.1067 -18.4161 -19.9055 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nontronite-Ca Ca.165Fe2Al.33Si3.67H2O12 * V0PrTr = 135.850 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 0.1650 Ca 2.0000 Fe * 2.0000 H 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Nontronite-Ca -7.3200 H+ * 0.1650 Ca++ 0.3300 Al+++ * 2.0000 Fe+++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.1283 -11.1001 -12.5781 -14.0546 * -15.5758 -16.8873 -18.1725 -19.6432 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nontronite-K K.33Fe2Al.33Si3.67H2O12 * V0PrTr = 140.235 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 2.0000 Fe 2.0000 H * 0.3300 K 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Nontronite-K -7.3200 H+ * 0.3300 Al+++ 0.3300 K+ * 2.0000 Fe+++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.5953 -11.3831 -12.6486 -13.9288 * -15.2526 -16.4027 -17.5503 -18.8986 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nontronite-Na Na.33Fe2Al.33Si3.67H2O12 * V0PrTr = 136.810 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 2.0000 Fe 2.0000 H * 0.3300 Na 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Nontronite-Na -7.3200 H+ * 0.3300 Al+++ 0.3300 Na+ * 2.0000 Fe+++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.1759 -11.0442 -12.3972 -13.7502 * -15.1373 -16.3301 -17.5073 -18.8772 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nontronite-H H.33Fe2Al.33Si3.67H2O12 * V0PrTr = 000.000 [null] * **** * 5 element(s): * 0.3300 Al 2.0000 Fe 2.3300 H * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Nontronite-H -6.9900 H+ * 0.3300 Al+++ 2.0000 Fe+++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -12.7075 -12.7660 -13.5802 -14.6291 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Oxychloride-Mg Mg2Cl(OH)3:4H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Cl 11.0000 H 2.0000 Mg * 7.0000 O * **** * 5 species in reaction: * -1.0000 Oxychloride-Mg -3.0000 H+ * 1.0000 Cl- 2.0000 Mg++ * 7.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 26.0297 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Pentahydrite MgSO4:5H2O * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 4 element(s): * 1.0000 Mg 1.0000 S 9.0000 O * 10.0000 H * **** * 4 species in reaction: * -1.0000 Pentahydrite 1.0000 Mg++ * 1.0000 SO4-- 5.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -1.2981 -1.4274 -1.6993 -2.0544 * -2.5729 -3.2204 -4.0780 -5.2997 * * Source: 87Pab/Pit [Solids_j_Pabalan_TJW_1.xls] * +-------------------------------------------------------------------- * Pentasalt K2Ca5(SO4)6:H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 5 element(s): * 2.0000 K 5.0000 Ca 6.0000 S * 25.0000 O 2.0000 H * **** * 5 species in reaction: * -1.0000 Pentasalt 2.0000 K+ * 5.0000 Ca++ 6.0000 SO4-- * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -23.9466 -24.5549 -26.5842 -29.0537 * -31.7819 -36.0309 -43.9591 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Periclase MgO * V0PrTr = 11.248 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 Mg 1.0000 O * **** * 4 species in reaction: * -1.0000 Periclase -2.0000 H+ * 1.0000 H2O 1.0000 Mg++ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 23.7416 21.3354 18.5799 16.0822 * 13.6375 11.7016 10.1014 8.7162 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Phillipsite K0.7Na0.7Ca1.1Al3.6Si12.4O32:12.6H2O * V0PrTr = 609.200 cm**3/mol [source: 95Chi/Bis] * **** * 7 element(s): * 3.6000 Al 0.7000 K 25.2000 H * 0.7000 Na 44.6000 O 12.4000 Si * 1.1000 Ca * **** * 8 species in reaction: * -1.0000 Phillipsite -14.4000 H+ * 1.1000 Ca++ 3.6000 Al+++ * 0.7000 K+ 12.4000 SiO2(aq) * 19.8000 H2O 0.7000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -4.7708 -6.7617 -9.8737 -12.7688 * -15.3984 -17.3689 -19.1824 -21.4273 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Picromerite K2Mg(SO4)2:6H2O * * Also known as Schoenite * V0PrTr = 197.500 cm**3/mol [source: 73Don ] * **** * 5 element(s): * 12.0000 H 2.0000 K 1.0000 Mg * 14.0000 O 2.0000 S * **** * 5 species in reaction: * -1.0000 Picromerite 1.0000 Mg++ * 2.0000 K+ 2.0000 SO4-- * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -4.3277 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Pirssonite Na2Ca(CO3)2:2H2O * V0PrTr = 102.300 cm**3/mol [source: 73Don ] * **** * 5 element(s): * 2.0000 C 1.0000 Ca 4.0000 H * 2.0000 Na 8.0000 O * **** * 6 species in reaction: * -1.0000 Pirssonite -2.0000 H+ * 1.0000 Ca++ 2.0000 H2O * 2.0000 HCO3- 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 11.4354 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Polyhalite K2MgCa2(SO4)4:2H2O * V0PrTr = 218.100 cm**3/mol [source: 78don ] * **** * 6 element(s): * 2.0000 Ca 4.0000 H 2.0000 K * 1.0000 Mg 18.0000 O 4.0000 S * **** * 6 species in reaction: * -1.0000 Polyhalite 1.0000 Mg++ * 2.0000 Ca++ 2.0000 H2O * 2.0000 K+ 4.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data -13.7441 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Portlandite Ca(OH)2 * sp.type = solid * V0PrTr = 33.056 cm**3/mol [source: 79rob/hem] * **** * 3 element(s): * 1.0000 Ca 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Portlandite -2.0000 H+ * 1.0000 Ca++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 24.6086 22.5444 20.1812 18.0331 * 15.9215 14.2416 12.8472 11.6332 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pyrolusite MnO2 * V0PrTr = 17.181 cm**3/mol [source:74rob/rap] * **** * 2 element(s): * 1.0000 Mn 2.0000 O * **** * 5 species in reaction: * -1.0000 Pyrolusite 1.0000 Mn++ * -2.0000 H+ 0.5000 O2(g) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.2712 0.4763 0.7151 0.9395 * 1.1554 1.3004 1.3692 1.3491 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pyrophyllite Al2Si4O10(OH)2 * V0PrTr = 126.600 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 2.0000 Al 2.0000 H 12.0000 O * 4.0000 Si * **** * 5 species in reaction: * -1.0000 Pyrophyllite -6.0000 H+ * 2.0000 Al+++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.9327 0.0967 -2.3647 -4.7189 * -7.0780 -9.0241 -10.7931 -12.6248 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Quartz SiO2 * V0PrTr = 22.688 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 2.0000 O 1.0000 Si * **** * 2 species in reaction: * -1.0000 Quartz 1.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -4.1605 -3.7501 -3.3553 -3.0132 * -2.6679 -2.3823 -2.1490 -1.9822 * * Soure: data0.ymp.R2 * * COMMENT: These values were computed from the Quartz(Rimstidt) and * * SiO2(aq)(Rimstidt) properties and represent the newer "Rimstidt" * * paradigm. * * Nagra = -3.746 * +-------------------------------------------------------------------- * Ripidolite-7A Mg3Fe2Al2Si3O10(OH)8 * V0PrTr = 215.380 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 2.0000 Al 2.0000 Fe 8.0000 H * 3.0000 Mg 18.0000 O 3.0000 Si * **** * 7 species in reaction: * -1.0000 Ripidolite-7A -16.0000 H+ * 2.0000 Al+++ 2.0000 Fe++ * 3.0000 Mg++ 3.0000 SiO2(aq) * 12.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 71.9986 62.5511 51.3031 40.8781 * 30.4819 22.0378 14.7716 8.0641 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Ripidolite-14A Mg3Fe2Al2Si3O10(OH)8 * V0PrTr = 209.634 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 2.0000 Al 2.0000 Fe 8.0000 H * 3.0000 Mg 18.0000 O 3.0000 Si * **** * 7 species in reaction: * -1.0000 Ripidolite-14A -16.0000 H+ * 2.0000 Al+++ 2.0000 Fe++ * 3.0000 Mg++ 3.0000 SiO2(aq) * 12.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 68.4043 59.1778 48.1896 38.0078 * 27.8567 19.6105 12.5078 5.9378 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Saponite-H H.33Mg3Al.33Si3.67O10(OH)2 * V0PrTr = 133.506 cm**3/mol [source: Clays_TJW_1_Rev1.xls ] * **** * 5 element(s): * 0.3300 Al 2.3300 H 3.0000 Mg * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Saponite-H -6.9900 H+ * 0.3300 Al+++ 3.0000 Mg++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 29.6074 26.0453 21.6364 17.5487 * 13.5495 10.3777 7.6756 5.1115 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Saponite-Na Na.33Mg3Al.33Si3.67O10(OH)2 * V0PrTr = 135.320 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 2.0000 H 3.0000 Mg * 0.3300 Na 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Saponite-Na -7.3200 H+ * 0.3300 Al+++ 0.3300 Na+ * 3.0000 Mg++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 30.6491 27.0591 22.6199 18.5093 * 14.4935 11.3133 8.6058 6.0343 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Saponite-K K.33Mg3Al.33Si3.67O10(OH)2 * V0PrTr = 138.745 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 2.0000 H 0.3300 K * 3.0000 Mg 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Saponite-K -7.3200 H+ * 0.3300 Al+++ 0.3300 K+ * 3.0000 Mg++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 30.2295 26.7202 22.3686 18.3310 * 14.3787 11.2413 8.5634 6.0136 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Saponite-Ca Ca.165Mg3Al.33Si3.67O10(OH)2 * V0PrTr = 134.359 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 6 element(s): * 0.3300 Al 0.1650 Ca 2.0000 H * 3.0000 Mg 12.0000 O 3.6700 Si * **** * 7 species in reaction: * -1.0000 Saponite-Ca -7.3200 H+ * 0.1650 Ca++ 0.3300 Al+++ * 3.0000 Mg++ 3.6700 SiO2(aq) * 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 30.6968 27.0032 22.4387 18.2045 * 14.0545 10.7554 7.9397 5.2674 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Saponite-Mg Mg3.165Al.33Si3.67O10(OH)2 * V0PrTr = 132.602 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 5 element(s): * 0.3300 Al 2.0000 H 3.1650 Mg * 12.0000 O 3.6700 Si * **** * 6 species in reaction: * -1.0000 Saponite-Mg -7.3200 H+ * 0.3300 Al+++ 3.1650 Mg++ * 3.6700 SiO2(aq) 4.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 30.7058 26.9651 22.3479 18.0685 * 13.8775 10.5490 7.7110 5.0214 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Scolecite CaAl2Si3O10:3H2O * V0PrTr = 000.000 [null] * **** * 5 element(s): * 2.0000 Al 1.0000 Ca 6.0000 H * 13.0000 O 3.0000 Si * **** * 6 species in reaction: * -1.0000 Scolecite -8.0000 H+ * 1.0000 Ca++ 2.0000 Al+++ * 3.0000 SiO2(aq) 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 18.6599 15.2772 11.1522 7.3339 * 3.5403 0.4265 -2.3557 -5.1117 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Sellaite MgF2 * V0PrTr = 19.610 cm**3/mol [source: 79Rob/Hem] * **** * 2 element(s): * 2.0000 F 1.0000 Mg * **** * 3 species in reaction: * -1.0000 Sellaite 1.0000 Mg++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -9.2699 -9.3939 -9.7091 -10.1577 * -10.8170 -11.6053 -12.5872 -13.9059 * * Source: 95Bar/Pla [Solids_j_Mg_TJW_1.xls] * +-------------------------------------------------------------------- * Sepiolite Mg4Si6O15(OH)2:6H2O * V0PrTr = 285.600 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 14.0000 H 4.0000 Mg 23.0000 O * 6.0000 Si * **** * 5 species in reaction: * -1.0000 Sepiolite -8.0000 H+ * 4.0000 Mg++ 6.0000 SiO2(aq) * 11.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 32.3876 30.4439 27.1710 23.8968 * 20.7229 18.3323 16.4142 14.6659 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Sepiolite(am) Mg4Si6O15(OH)2:6H2O * sp.type = solid * * EQ3/6 = * YMP Qualification status = un-Q * * mol.wt. = 647.830 g/mol * V0PrTr = 285.600 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 14.0000 H 4.0000 Mg 23.0000 O * 6.0000 Si * **** * 5 species in reaction: * -1.0000 Sepiolite(am) -8.0000 H+ * 4.0000 Mg++ 6.0000 SiO2(aq) * 11.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 39.5037 37.5600 34.2871 31.0129 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 68wol/mac * * Comment: The log K values at temperatures other than 25 deg.C * * were obtained by adding the difference in log K between the * * the sepiolite and sepiolite(am) phases at 25 deg.C (delta logK = 7.1161) * * to the log K values of the sepiolite phase. * +-------------------------------------------------------------------- * Palygorskite Mg2.84Al1.8Si7.73O20(OH)2(OH2)4:4H2O * V0PrTr = 000.000 [null] * **** * 5 element(s): * 18.0000 H 2.8400 Mg 30.0000 O * 7.7300 Si 1.8000 Al * **** * 6 species in reaction: * -1.0000 Palygorskite -11.0800 H+ * 2.8400 Mg++ 7.7300 SiO2(aq) * 14.5400 H2O 1.8000 Al+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 26.4078 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: Birsoy (2002)approach using data0.ymp.R4; * * [Solids_j_Mg_Silicates_CFJC_KBH1.xls] * +-------------------------------------------------------------------- * SiO2(am) * V0PrTr = 29.000 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 2.0000 O 1.0000 Si * **** * 2 species in reaction: * -1.0000 SiO2(am) 1.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -3.1240 -2.7136 -2.4067 -2.1843 * -1.9796 -1.8190 -1.6928 -1.6042 * * Source: data0.ymp.R2 * * Nagra = 2.714 * +-------------------------------------------------------------------- * Smectite-high-Fe-Mg Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 * V0PrTr = 139.510 cm**3/mol [source: Clays_TJW_1_Rev1a.xls] * **** * 9 element(s): * 1.2500 Al 0.1000 Na 12.0000 O * 0.0250 Ca 1.1500 Mg 0.7000 Fe * 3.5000 Si 0.2000 K 2.0000 H * **** * 11 species in reaction: * -1.0000 Smectite-high-Fe-Mg -8.0000 H+ * 0.0250 Ca++ 0.1000 Na+ * 0.2000 Fe+++ 0.2000 K+ * 0.5000 Fe++ 1.1500 Mg++ * 1.2500 Al+++ 3.5000 SiO2(aq) * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 20.8773 17.4595 13.1723 9.1326 * 5.0925 1.7976 -1.0908 -3.8865 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Smectite-low-Fe-Mg Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 * V0PrTr = 139.602 cm**3/mol [source: Clays_TJW_1_Rev1a.xls ] * **** * 9 element(s): * 1.2500 Al 0.0200 Ca 0.4500 Fe * 2.0000 H 0.2000 K 0.9000 Mg * 0.1500 Na 12.0000 O 3.7500 Si * **** * 11 species in reaction: * -1.0000 Smectite-low-Fe-Mg -7.0000 H+ * 0.0200 Ca++ 0.1500 Na+ * 0.1600 Fe+++ 0.2000 K+ * 0.2900 Fe++ 0.9000 Mg++ * 1.2500 Al+++ 3.7500 SiO2(aq) * 4.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.7198 11.1541 7.8261 4.6537 * 1.4698 -1.1361 -3.4437 -5.7296 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Soda Niter NaNO3 * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Na 1.0000 N 3.0000 O * **** * 3 species in reaction: * -1.0000 Soda Niter 1.0000 NO3- * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]CALIBRATED: * 0.7192 1.0915 1.4321 1.6649 * 1.8721 No_Data No_Data No_Data * * * * Source: log K values calibrated to fit solubility data given by 00arc * +-------------------------------------------------------------------- * Strontianite SrCO3 * sp.type = solid * V0PrTr = 39.010 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 C 3.0000 O 1.0000 Sr * **** * 4 species in reaction: * -1.0000 Strontianite -1.0000 H+ * 1.0000 HCO3- 1.0000 Sr++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.2367 -0.3137 -0.4909 -0.7393 * -1.1013 -1.5291 -2.0545 -2.7546 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * SrBr2 SrBr2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Sr 2.0000 Br * **** * 3 species in reaction: * -1.0000 SrBr2 1.0000 Sr++ * 2.0000 Br- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 13.9488 12.8191 11.3157 9.7438 * 7.9428 6.2364 4.5133 2.5940 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * SrCl2 SrCl2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Sr 2.0000 Cl * **** * 3 species in reaction: * -1.0000 SrCl2 1.0000 Sr++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 8.9570 8.1397 7.0004 5.7597 * 4.2788 2.8168 1.2823 -0.4916 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * SrF2 SrF2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Sr 2.0000 F * **** * 3 species in reaction: * -1.0000 SrF2 1.0000 Sr++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -6.5275 -6.5188 -6.6968 -7.0378 * -7.6083 -8.3365 -9.2720 -10.5525 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * SrI2 SrI2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Sr 2.0000 I * **** * 3 species in reaction: * -1.0000 SrI2 1.0000 Sr++ * 2.0000 I- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 20.8399 19.2679 17.2661 15.2399 * 12.9880 10.9223 8.9068 6.7480 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * SrMoO4 SrMoO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Sr 1.0000 Mo 4.0000 O * **** * 3 species in reaction: * -1.0000 SrMoO4 1.0000 Sr++ * 1.0000 MoO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -6.5063 -6.4216 -6.5223 -6.8110 * -7.3531 -8.0768 -9.0191 -10.3116 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * SrO SrO * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Sr 1.0000 O * **** * 4 species in reaction: * -1.0000 SrO -2.0000 H+ * 1.0000 Sr++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 45.8955 41.9787 37.4736 33.3608 * 29.3087 26.0938 23.4543 21.2080 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * Sr(OH)2 Sr(OH)2 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Sr 2.0000 O 2.0000 H * **** * 4 species in reaction: * -1.0000 Sr(OH)2 -2.0000 H+ * 1.0000 Sr++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 29.9912 27.5229 24.7061 22.1616 * 19.6807 17.7264 16.1207 14.7367 * * Source: 95Bar/Pla [Solids_j_Sr_TJW_1.xls] * +-------------------------------------------------------------------- * Stellerite Ca2.0Al4.0Si14.0O36:14.0H2O * V0PrTr = 665.500 cm**3/mol [source: 95Chi/Bis] * **** * 5 element(s): * 4.0000 Al 2.0000 Ca 28.0000 H * 50.0000 O 14.0000 Si * **** * 6 species in reaction: * -1.0000 Stellerite -16.0000 H+ * 2.0000 Ca++ 4.0000 Al+++ * 22.0000 H2O 14.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -6.1718 -8.7844 -12.7407 -16.4486 * -19.8970 -22.5474 -24.9839 -27.8839 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Stilbite Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O * V0PrTr = 000.000 [null] * **** * 7 element(s): * 2.1800 Al 1.0190 Ca 14.6600 H * 0.0060 K 0.1360 Na 25.3300 O * 6.8200 Si * **** * 8 species in reaction: * -1.0000 Stilbite -8.7200 H+ * 0.0060 K+ 0.1360 Na+ * 1.0190 Ca++ 2.1800 Al+++ * 6.8200 SiO2(aq) 11.6900 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.1884 1.3118 -1.3340 -3.8211 * -6.2218 -8.1485 -9.9375 -11.9568 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Sylvite KCl * V0PrTr = 37.524 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 Cl 1.0000 K * **** * 3 species in reaction: * -1.0000 Sylvite 1.0000 Cl- * 1.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.6012 0.9148 1.1871 1.3418 * 1.3747 1.2602 0.9844 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Syngenite K2Ca(SO4)2:H2O * V0PrTr = 124.200 cm**3/mol [source: 73Don ] * **** * 5 element(s): * 1.0000 Ca 2.0000 H 2.0000 K * 9.0000 O 2.0000 S * **** * 5 species in reaction: * -1.0000 Syngenite 1.0000 Ca++ * 1.0000 H2O 2.0000 K+ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -7.5463 -7.2618 -7.1520 -7.2929 * -7.7579 -8.6663 -10.6136 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Tachyhydrite Mg2CaCl6:12H2O * V0PrTr = 203.780 cm**3/mol [source: 86Jen ] * **** * 5 element(s): * 1.0000 Ca 6.0000 Cl 24.0000 H * 2.0000 Mg 12.0000 O * **** * 5 species in reaction: * -1.0000 Tachyhydrite 1.0000 Ca++ * 2.0000 Mg++ 6.0000 Cl- * 12.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 17.3839 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Talc Mg3Si4O10(OH)2 * V0PrTr = 136.250 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 2.0000 H 3.0000 Mg 12.0000 O * 4.0000 Si * **** * 5 species in reaction: * -1.0000 Talc -6.0000 H+ * 3.0000 Mg++ 4.0000 H2O * 4.0000 SiO2(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 25.0261 22.1646 18.6126 15.3725 * 12.2841 9.9014 7.9002 5.9696 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Thenardite Na2SO4 * V0PrTr = 53.330 cm**3/mol [source: 79Rob/Hem] * **** * 3 element(s): * 2.0000 Na 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 Thenardite 1.0000 SO4-- * 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.1329 -0.2547 -0.4272 -0.6877 * -1.1778 -1.8153 -2.6255 No_Data * * Source: 89Gre/Mol [Minerals_gmo.xls] * +-------------------------------------------------------------------- * Thermonatrite Na2CO3:H2O * V0PrTr = 54.920 cm**3/mol [source: 73Don/Ond] * **** * 4 element(s): * 1.0000 C 2.0000 H 2.0000 Na * 4.0000 O * **** * 5 species in reaction: * -1.0000 Thermonatrite -1.0000 H+ * 1.0000 H2O 1.0000 HCO3- * 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]CALIBRATED: * No_Data 10.7669 10.6610 9.7984 * 8.1164 No_Data No_Data No_Data * * spreadsheet: [thermonatrite_solubility_2_CFJC.xls] * +-------------------------------------------------------------------- * Trona Na3H(CO3)2:2H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 4 element(s): * 2.0000 C 5.0000 H 3.0000 Na * 8.0000 O * **** * 5 species in reaction: * -1.0000 Trona -1.0000 H+ * 2.0000 H2O 2.0000 HCO3- * 3.0000 Na+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 9.2948 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Trona-K K2NaH(CO3)2:2H2O * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 5 element(s): * 2.0000 C 5.0000 H 2.0000 K * 1.0000 Na 8.0000 O * **** * 6 species in reaction: * -1.0000 Trona-K -1.0000 H+ * 1.0000 Na+ 2.0000 H2O * 2.0000 HCO3- 2.0000 K+ * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * No_Data 11.5757 No_Data No_Data * No_Data No_Data No_Data No_Data * * Source: 84Har/Mol [Minerals_hmw.xls] * +-------------------------------------------------------------------- * Villiaumite NaF * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Na 1.0000 F * **** * 3 species in reaction: * -1.0000 Villiaumite 1.0000 Na+ * 1.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -0.2797 -0.2538 -0.2923 -0.3848 * -0.5531 -0.7861 -1.1129 -1.6039 * * Source: 95Bar/Pla [Solids_j_Na_TJW_1.xls] * +-------------------------------------------------------------------- * Whitlockite Ca3(PO4)2 * V0PrTr = 000.000 cm**3/mol [source: ] * **** * 3 element(s): * 3.0000 Ca 8.0000 O 2.0000 P * **** * 4 species in reaction: * -1.0000 Whitlockite -2.0000 H+ * 2.0000 HPO4-- 3.0000 Ca++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.5427 -4.2249 -6.6066 -9.2377 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * *-------------------------------------------------------------------- * * Newly Added/Updated Actinide and Transition Metal Solid Species * +-------------------------------------------------------------------- * Americium Am * sp.type = solid refstate * V0PrTr = 17.710 cm**3/mol [source: 73don/ond] * **** * 1 element(s): * 1.0000 Am * **** * 5 species in reaction: * -1.0000 Americium -3.0000 H+ * -0.7500 O2(g) 1.0000 Am+++ * 1.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 182.5035 167.2171 149.6725 133.6742 * 117.9391 105.5044 95.3809 86.9199 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Am(OH)3 * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Am 3.0000 H 3.0000 O * **** * 3 species in reaction: * -1.0000 Am(OH)3 3.0000 OH- * 1.0000 Am+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -27.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Fan/Kim (p.737) * +-------------------------------------------------------------------- * Am(OH)3(am) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Am 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Am(OH)3(am) -3.0000 H+ * 1.0000 Am+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 19.3393 17.0218 14.3626 11.9470 * 9.5664 7.6523 6.0294 4.5792 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Am2(CO3)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Am 3.0000 C 9.0000 O * **** * 4 species in reaction: * -1.0000 Am2(CO3)3 -3.0000 H+ * 2.0000 Am+++ 3.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.8493 -2.3699 -4.4022 -6.5495 * -9.0744 -11.5713 -14.2171 -17.2721 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Am2O3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 Am 3.0000 O * **** * 4 species in reaction: * -1.0000 Am2O3 -6.0000 H+ * 2.0000 Am+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 56.6597 51.7908 46.1583 40.9880 * 35.8295 31.6288 28.0295 24.7887 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmCl3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Am 3.0000 Cl * **** * 3 species in reaction: * -1.0000 AmCl3 1.0000 Am+++ * 3.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 14.3513 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmF3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Am 3.0000 F * **** * 3 species in reaction: * -1.0000 AmF3 1.0000 Am+++ * 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.1190 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmF4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Am 4.0000 F * **** * 3 species in reaction: * -1.0000 AmF4 1.0000 Am++++ * 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -25.1354 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmO2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Am 2.0000 O * **** * 4 species in reaction: * -1.0000 AmO2 -4.0000 H+ * 1.0000 Am++++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -8.6735 -9.4204 -10.2313 -10.9260 * -11.5914 -12.1512 -12.6959 -13.2889 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmOCl * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Am 1.0000 Cl 1.0000 O * **** * 5 species in reaction: * -1.0000 AmOCl -2.0000 H+ * 1.0000 Am+++ 1.0000 Cl- * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.1941 11.3230 9.0586 6.8791 * 4.5741 2.5549 0.6662 -1.2460 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmOHCO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Am 1.0000 C 1.0000 H * 4.0000 O * **** * 5 species in reaction: * -1.0000 AmOHCO3 -2.0000 H+ * 1.0000 Am+++ 1.0000 H2O * 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.2073 3.1520 1.8474 0.5652 * -0.8331 -2.1156 -3.3861 -4.7621 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * AmPO4(am) AmPO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Am 4.0000 O 1.0000 P * **** * 4 species in reaction: * -1.0000 AmPO4(am) -1.0000 H+ * 1.0000 Am+++ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -11.9415 -12.4683 -13.3169 -14.3338 * -15.6548 -17.0676 -18.6503 -20.5543 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Brucite Mg(OH)2 * sp.type = solid * V0PrTr = 24.630 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 2.0000 H 1.0000 Mg 2.0000 O * **** * 4 species in reaction: * -1.0000 Brucite -2.0000 H+ * 1.0000 Mg++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 17.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 03Alt/Met, p. 3599 (+/- 0.2) * +-------------------------------------------------------------------- * Chromium Cr * sp.type = solid refstate * V0PrTr = 7.231 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Cr * **** * 5 species in reaction: * -1.0000 Chromium -3.0000 H+ * -0.7500 O2(g) 1.0000 Cr+++ * 1.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 109.3505 98.4659 85.9500 74.5124 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Eskolaite Cr2O3 * sp.type = solid * V0PrTr = 29.090 cm**3/mol [source: 79rob/hem] * **** * 2 element(s): * 2.0000 Cr 3.0000 O * **** * 4 species in reaction: * -1.0000 Eskolaite -6.0000 H+ * 3.0000 H2O 2.0000 Cr+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.5200 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Bal/Nor, Table 8 * +-------------------------------------------------------------------- * Cr(OH)3(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Cr 3.0000 O 3.0000 H * **** * 4 species in reaction: * -1.0000 Cr(OH)3(am) -3.0000 H+ * 1.0000 Cr+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 9.3500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Bal/Nor, Table 8. * +-------------------------------------------------------------------- * CrCl3:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Cr 3.0000 Cl 6.0000 O * 12.0000 H * **** * 4 species in reaction: * -1.0000 CrCl3:6H2O 1.0000 Cr+++ * 3.0000 Cl- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.9060 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 03Chr, Table 4; converted from ln (13.6) to log10. * +-------------------------------------------------------------------- * CrF3 * sp.type = solid * V0PrTr = 28.680 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 1.0000 Cr 3.0000 F * **** * 3 species in reaction: * -1.0000 CrF3 1.0000 Cr+++ * 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -7.8740 -9.0957 -10.7847 -12.6037 * -14.7665 -16.9197 -19.2158 -21.8988 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_3_DS_fix.xls) * +-------------------------------------------------------------------- * KFe3(CrO4)2(OH)6 Chromate_Jarosite * sp.type = solid * V0PrTr = 500.000 [null] * **** * 5 element(s): * 2.0000 Cr 14.0000 O 6.0000 H * 1.0000 K 3.0000 Fe * **** * 6 species in reaction: * -1.0000 KFe3(CrO4)2(OH)6 -6.0000 H+ * 2.0000 CrO4-- 1.0000 K+ * 3.0000 Fe+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -18.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Bal/Nor, Table 8. * +-------------------------------------------------------------------- * Na2CrO4:4H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 4 element(s): * 1.0000 Cr 2.0000 Na 8.0000 O * 8.0000 H * **** * 4 species in reaction: * -1.0000 Na2CrO4:4H2O 1.0000 CrO4-- * 2.0000 Na+ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 1.0100 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 02Chr/Iva, Table 4 as converted from ln(2.32) to log10 * +-------------------------------------------------------------------- * Tarapacaite K2CrO4 * sp.type = solid * V0PrTr = 69.430 cm**3/mol [source: 86jen ] * **** * 3 element(s): * 1.0000 Cr 2.0000 K 4.0000 O * **** * 3 species in reaction: * -1.0000 Tarapacaite 1.0000 CrO4-- * 2.0000 K+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.0408 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 02Chr/Iva, Table 4 as converted from ln(0.094) to log10 * +-------------------------------------------------------------------- * Lopezite K2Cr2O7 * sp.type = solid * V0PrTr = 109.930 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 2.0000 Cr 2.0000 K 7.0000 O * **** * 5 species in reaction: * -1.0000 Lopezite -1.0000 H2O * 2.0000 CrO4-- 2.0000 K+ * 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -16.0660 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Chr, Table 2. Converted with (Cr2O7--/CrO4--) logK=-14.7 * * from ln(-3.140) = log10(-1.364) [-14.702 = -16.066] * +-------------------------------------------------------------------- * CrO3 * sp.type = solid * V0PrTr = 35.140 cm**3/mol [source: 73don/ond] * **** * 2 element(s): * 1.0000 Cr 3.0000 O * **** * 4 species in reaction: * -1.0000 CrO3 -1.0000 H2O * 1.0000 CrO4-- 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -3.2012 -3.2201 -3.4714 -3.9351 * -4.6827 -5.5804 -6.6462 -7.9877 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_3_DS_fix.xls) * +-------------------------------------------------------------------- * CuCr2O4 * sp.type = solid * V0PrTr = 42.740 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 2.0000 Cr 1.0000 Cu 4.0000 O * **** * 5 species in reaction: * -1.0000 CuCr2O4 -8.0000 H+ * 1.0000 Cu++ 2.0000 Cr+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 20.1400 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Copper Cu * sp.type = solid refstate * V0PrTr = 7.113 cm**3/mol [source: 78hel/del] * **** * 1 element(s): * 1.0000 Cu * **** * 5 species in reaction: * -1.0000 Copper -2.0000 H+ * -0.5000 O2(g) 1.0000 Cu++ * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 33.5942 30.0626 26.0211 22.3532 * 18.7607 15.9235 13.5981 11.6174 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CuCl2:2H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 4 element(s): * 2.0000 Cl 4.0000 H 1.0000 Cu * 2.0000 O * **** * 4 species in reaction: * -1.0000 CuCl2:2H2O 1.0000 Cu++ * 2.0000 Cl- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 1.9413 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 94Chr, Table 5. ln (4.47) converted to log10. * +-------------------------------------------------------------------- * CuSO4:5H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 4 element(s): * 1.0000 S 10.0000 H 1.0000 Cu * 9.0000 O * **** * 4 species in reaction: * -1.0000 CuSO4:5H2O 1.0000 Cu++ * 1.0000 SO4-- 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.6460 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 93Bae/Rea, Table VI, set 11. * +-------------------------------------------------------------------- * CuSO4.Na2SO4:2H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 5 element(s): * 2.0000 S 4.0000 H 1.0000 Cu * 10.0000 O 2.0000 Na * **** * 5 species in reaction: * -1.0000 CuSO4.Na2SO4:2H2O 1.0000 Cu++ * 2.0000 SO4-- 2.0000 H2O * 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.9170 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 00Chr, Table 3. ln (-9.020) converted to log10. * +-------------------------------------------------------------------- * CuSO4.K2SO4:6H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 5 element(s): * 2.0000 S 12.0000 H 1.0000 Cu * 14.0000 O 2.0000 K * **** * 5 species in reaction: * -1.0000 CuSO4.K2SO4:6H2O 1.0000 Cu++ * 2.0000 SO4-- 6.0000 H2O * 2.0000 K+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -5.7590 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Chr, Table 3. ln (-13.26) converted to log10. * +-------------------------------------------------------------------- * Cu3(PO4)2 * sp.type = solid * V0PrTr = 84.517 cm**3/mol [source: 77sho/and] * **** * 3 element(s): * 3.0000 Cu 8.0000 O 2.0000 P * **** * 4 species in reaction: * -1.0000 Cu3(PO4)2 -2.0000 H+ * 2.0000 HPO4-- 3.0000 Cu++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.2247 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Iron Fe * sp.type = solid refstate * V0PrTr = 7.092 cm**3/mol [source: 78hel/del] * **** * 1 element(s): * 1.0000 Fe * **** * 5 species in reaction: * -1.0000 Iron -2.0000 H+ * -0.5000 O2(g) 1.0000 Fe++ * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 63.6419 57.5836 50.6273 44.2830 * 38.0396 33.0967 29.0558 25.6483 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_9_DS_fix.xls) * +-------------------------------------------------------------------- * Fe(OH)2 * sp.type = solid * V0PrTr = 26.430 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 1.0000 Fe 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)2 -2.0000 H+ * 1.0000 Fe++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.3477 13.8214 12.0849 10.5217 * 8.9974 7.7876 6.7751 5.8759 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * Fe(OH)3 * sp.type = solid * V0PrTr = 34.360 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 1.0000 Fe 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Fe(OH)3 -3.0000 H+ * 1.0000 Fe+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.1000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Liu/Mil (Table 3) * +-------------------------------------------------------------------- * Siderite FeCO3 * sp.type = solid * V0PrTr = 29.378 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 C 1.0000 Fe 3.0000 O * **** * 4 species in reaction: * -1.0000 Siderite -1.0000 H+ * 1.0000 Fe++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.2914 -0.1920 -0.8309 -1.4966 * -2.2680 -3.0227 -3.8214 -4.7582 * * Source data0.ymp.R2 * +-------------------------------------------------------------------- * FeF2 * sp.type = solid * V0PrTr = 22.940 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 2.0000 F 1.0000 Fe * **** * 3 species in reaction: * -1.0000 FeF2 1.0000 Fe++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.5943 -1.4320 -2.5761 -3.7949 * -5.2267 -6.6351 -8.1241 -9.8639 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * FeO * sp.type = solid * V0PrTr = 12.000 cm**3/mol [source: 78hel/del] * **** * 2 element(s): * 1.0000 Fe 1.0000 O * **** * 4 species in reaction: * -1.0000 FeO -2.0000 H+ * 1.0000 Fe++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.2277 13.5318 11.5797 9.7986 * 8.0389 6.6262 5.4368 4.3806 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * FeSO4 * sp.type = solid * V0PrTr = 41.580 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 1.0000 Fe 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 FeSO4 1.0000 Fe++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.0160 1.9396 0.4818 -1.0620 * -2.8537 -4.5771 -6.3409 -8.3212 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * Melanterite FeSO4:7H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 4 element(s): * 1.0000 Fe 11.0000 O 1.0000 S * 14.0000 H * **** * 4 species in reaction: * -1.0000 Melanterite 1.0000 Fe++ * 1.0000 SO4-- 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.2090 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * Ferrite-Ca CaFe2O4 * sp.type = solid * V0PrTr = 44.980 cm**3/mol [source: 79rob/hem] * **** * 3 element(s): * 1.0000 Ca 2.0000 Fe 4.0000 O * **** * 5 species in reaction: * -1.0000 Ferrite-Ca -8.0000 H+ * 1.0000 Ca++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 25.8315 21.5945 16.7047 12.2304 * 7.7701 4.1185 0.9419 -2.0036 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * Ferrite-Cu CuFe2O4 * sp.type = solid * V0PrTr = 44.530 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 1.0000 Cu 2.0000 Fe 4.0000 O * **** * 5 species in reaction: * -1.0000 Ferrite-Cu -8.0000 H+ * 1.0000 Cu++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 12.8745 9.5266 5.6722 2.1613 * -1.3333 -4.2134 -6.7633 -9.1921 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_9_DS_fix.xls) * +-------------------------------------------------------------------- * Ferrite-Dicalcium Ca2Fe2O5 * sp.type = solid * V0PrTr = 67.180 cm**3/mol [source: 79rob/hem] * **** * 3 element(s): * 2.0000 Ca 2.0000 Fe 5.0000 O * **** * 5 species in reaction: * -1.0000 Ferrite-Dicalcium -10.0000 H+ * 2.0000 Ca++ 2.0000 Fe+++ * 5.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 64.4136 56.8114 48.0584 40.0564 * 32.1116 25.6815 20.2076 15.2897 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) * +-------------------------------------------------------------------- * Ferrite-Mg MgFe2O4 * sp.type = solid * V0PrTr = 44.570 cm**3/mol [source: 79rob/hem] * **** * 3 element(s): * 2.0000 Fe 1.0000 Mg 4.0000 O * **** * 5 species in reaction: * -1.0000 Ferrite-Mg -8.0000 H+ * 1.0000 Mg++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 25.4526 20.9808 15.8346 11.1482 * 6.5052 2.7292 -0.5359 -3.5453 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * Ferrite-Ni NiFe2O4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Ni 2.0000 Fe 4.0000 O * **** * 5 species in reaction: * -1.0000 Ferrite-Ni -8.0000 H+ * 1.0000 Ni++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.2008 9.7959 5.8487 2.2265 * -1.4072 -4.4224 -7.1037 -9.6613 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_4_DS_fix.xls) * +-------------------------------------------------------------------- * Ferrite-Zn ZnFe2O4 * sp.type = solid * V0PrTr = 45.230 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 2.0000 Fe 4.0000 O 1.0000 Zn * **** * 5 species in reaction: * -1.0000 Ferrite-Zn -8.0000 H+ * 1.0000 Zn++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.3546 11.7342 7.5582 3.7491 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gadolinium Gd * sp.type = solid refstate * V0PrTr = 19.890 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Gd * **** * 5 species in reaction: * -1.0000 Gadolinium -3.0000 H+ * -0.7500 O2(g) 1.0000 Gd+++ * 1.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 178.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gd(OH)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Gd 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Gd(OH)3 -3.0000 H+ * 1.0000 Gd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.5852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gd(OH)3(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Gd 3.0000 H 3.0000 O * **** * 4 species in reaction: * -1.0000 Gd(OH)3(am) -3.0000 H+ * 1.0000 Gd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 17.9852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gd2(CO3)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 C 2.0000 Gd 9.0000 O * **** * 4 species in reaction: * -1.0000 Gd2(CO3)3 -3.0000 H+ * 2.0000 Gd+++ 3.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.7136 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Gd2O3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 Gd 3.0000 O * **** * 4 species in reaction: * -1.0000 Gd2O3 -6.0000 H+ * 2.0000 Gd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 53.8000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * GdF3:.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 3.0000 F 1.0000 Gd 1.0000 H * 0.5000 O * **** * 4 species in reaction: * -1.0000 GdF3:.5H2O 0.5000 H2O * 1.0000 Gd+++ 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -16.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * GdPO4:10H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Gd 20.0000 H 14.0000 O * 1.0000 P * **** * 5 species in reaction: * -1.0000 GdPO4:10H2O -1.0000 H+ * 1.0000 Gd+++ 1.0000 HPO4-- * 10.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -11.9782 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hausmannite Mn3O4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 Mn 4.0000 O * **** * 5 species in reaction: * -1.0000 Hausmannite -8.0000 H+ * 1.0000 Mn++ 2.0000 Mn+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.4472 11.6746 7.3001 3.2862 * -0.7313 -4.0455 -6.9624 -9.7021 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Hydrozincite Zn5(OH)6(CO3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 C 6.0000 H 12.0000 O * 5.0000 Zn * **** * 5 species in reaction: * -1.0000 Hydrozincite -8.0000 H+ * 2.0000 HCO3- 5.0000 Zn++ * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 30.3076 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Lawrencite FeCl2 * sp.type = solid idealized * V0PrTr = 40.085 [source: 126.750/3.162 90rob/cam] * **** * 2 element(s): * 2.0000 Cl 1.0000 Fe * **** * 3 species in reaction: * -1.0000 Lawrencite 1.0000 Fe++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.3376 9.0646 7.4040 5.6877 * 3.7361 1.8968 0.0484 -1.9931 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Cobalt Co * sp.type = solid refstate * V0PrTr = 6.670 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Co * **** * 5 species in reaction: * -1.0000 Cobalt -2.0000 H+ * -0.5000 O2(g) 1.0000 Co++ * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 56.5922 51.0816 44.7545 38.9850 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Co(OH)2 * sp.type = solid * V0PrTr = 24.740 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 1.0000 Co 2.0000 H 2.0000 O * **** * 4 species in reaction: * -1.0000 Co(OH)2 -2.0000 H+ * 1.0000 Co++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 14.5818 13.0671 11.3386 9.7790 * 8.2566 7.0476 6.0355 5.1363 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * Co2SiO4 * sp.type = solid * V0PrTr = 44.520 cm**3/mol [source: 67rob/bet] * **** * 3 element(s): * 2.0000 Co 4.0000 O 1.0000 Si * **** * 5 species in reaction: * -1.0000 Co2SiO4 -4.0000 H+ * 1.0000 SiO2(aq) 2.0000 Co++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 6.6808 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Co3(PO4)2 * sp.type = solid * V0PrTr = 141.760 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 3.0000 Co 8.0000 O 2.0000 P * **** * 4 species in reaction: * -1.0000 Co3(PO4)2 -2.0000 H+ * 2.0000 HPO4-- 3.0000 Co++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -10.0123 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CoCl2 * sp.type = solid * V0PrTr = 38.690 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 2.0000 Cl 1.0000 Co * **** * 3 species in reaction: * -1.0000 CoCl2 1.0000 Co++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 9.4861 8.2904 6.7200 5.0870 * 3.2193 1.4485 -0.3404 -2.3262 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * CoCl2:2H2O * sp.type = solid * V0PrTr = 66.610 cm**3/mol [source: 73don/ond] * **** * 4 element(s): * 2.0000 Cl 1.0000 Co 4.0000 H * 2.0000 O * **** * 4 species in reaction: * -1.0000 CoCl2:2H2O 1.0000 Co++ * 2.0000 Cl- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.6661 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CoCl2:6H2O * sp.type = solid * V0PrTr = 123.660 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 2.0000 Cl 1.0000 Co 12.0000 H * 6.0000 O * **** * 4 species in reaction: * -1.0000 CoCl2:6H2O 1.0000 Co++ * 2.0000 Cl- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.6033 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CoCr2O4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cr 1.0000 Co 4.0000 O * **** * 5 species in reaction: * -1.0000 CoCr2O4 -8.0000 H+ * 1.0000 Co++ 2.0000 Cr+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 19.2812 15.0442 10.1319 5.6202 * 1.1016 -2.6209 -5.8826 -8.9219 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * CoF2 * sp.type = solid * V0PrTr = 21.730 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 1.0000 Co 2.0000 F * **** * 3 species in reaction: * -1.0000 CoF2 1.0000 Co++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.6789 -1.5187 -2.6656 -3.8880 * -5.3257 -6.7418 -8.2402 -9.9907 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * CoFe2O4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Co 2.0000 Fe 4.0000 O * **** * 5 species in reaction: * -1.0000 CoFe2O4 -8.0000 H+ * 1.0000 Co++ 2.0000 Fe+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.4446 10.0104 6.0420 2.4107 * -1.2228 -4.2310 -6.9018 -9.4475 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * CoHPO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Co 1.0000 H 4.0000 O * 1.0000 P * **** * 3 species in reaction: * -1.0000 CoHPO4 1.0000 Co++ * 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.7223 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CoO * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Co 1.0000 O * **** * 4 species in reaction: * -1.0000 CoO -2.0000 H+ * 1.0000 Co++ 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.2495 13.5557 11.6031 9.8196 * 8.0552 6.6368 5.4402 4.3753 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_7_DS_fix.xls) * +-------------------------------------------------------------------- * CoSO4:3Co(OH)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 4.0000 Co 6.0000 H 10.0000 O * 1.0000 S * **** * 5 species in reaction: * -1.0000 CoSO4:3Co(OH)2 -6.0000 H+ * 1.0000 SO4-- 4.0000 Co++ * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 33.2193 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * CoSO4:6H2O * sp.type = solid * V0PrTr = 130.300 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 Co 12.0000 H 10.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 CoSO4:6H2O 1.0000 Co++ * 1.0000 SO4-- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.4190 -2.3512 -2.3856 -2.4992 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Bieberite CoSO4:7H2O * sp.type = solid * V0PrTr = 144.300 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 1.0000 Co 14.0000 H 11.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 Bieberite 1.0000 Co++ * 1.0000 SO4-- 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -2.7295 -2.5051 -2.3388 -2.2449 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Malachite Cu2CO3(OH)2 * sp.type = solid * V0PrTr = 54.860 cm**3/mol [source: 78hel/del] * **** * 4 element(s): * 1.0000 C 2.0000 Cu 2.0000 H * 5.0000 O * **** * 5 species in reaction: * -1.0000 Malachite -3.0000 H+ * 1.0000 HCO3- 2.0000 Cu++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.1407 5.9399 4.5217 3.1992 * 1.8337 0.6354 -0.5305 -1.8132 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mg2(OH)3Cl:4H2O * sp.type = solid * V0PrTr = 500.000 cm**3/mol * **** * 4 element(s): * 11.0000 H 2.0000 Mg 7.0000 O * 1.0000 Cl * **** * 5 species in reaction: * -1.0000 Mg2(OH)3Cl:4H2O -3.0000 H+ * 2.0000 Mg++ 7.0000 H2O * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 26.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 03Alt/Met, p. 3600 (+/- 0.2) * +-------------------------------------------------------------------- * Manganite MnO(OH) * sp.type = solid * V0PrTr = 20.450 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 1.0000 H 1.0000 Mn 2.0000 O * **** * 4 species in reaction: * -1.0000 Manganite -3.0000 H+ * 1.0000 Mn+++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.3485 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Manganosite MnO * sp.type = solid * V0PrTr = 13.221 cm**3/mol [source: 78hel/del] * **** * 2 element(s): * 1.0000 Mn 1.0000 O * **** * 4 species in reaction: * -1.0000 Manganosite -2.0000 H+ * 1.0000 H2O 1.0000 Mn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 20.3195 18.3638 16.1247 14.0926 * 12.0979 10.5104 9.1880 8.0287 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MgUO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Mg 4.0000 O 1.0000 U * **** * 5 species in reaction: * -1.0000 MgUO4 -4.0000 H+ * 1.0000 Mg++ 1.0000 UO2++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 26.2153 23.0133 19.3558 16.0423 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Manganese Mn * sp.type = solid refstate * V0PrTr = 7.354 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Mn * **** * 5 species in reaction: * -1.0000 Manganese -2.0000 H+ * -0.5000 O2(g) 1.0000 H2O * 1.0000 Mn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 90.0718 81.9411 72.6131 64.1102 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Mn(OH)2(am) Pyrochroite * sp.type = solid polymorph * V0PrTr = 22.360 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 2.0000 H 1.0000 Mn 2.0000 O * **** * 4 species in reaction: * -1.0000 Mn(OH)2(am) -2.0000 H+ * 1.0000 Mn++ 2.0000 H2O * * Source: data0.ymp.R2 * * Nagra = 15.2 * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.7500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Rhodochrosite MnCO3 * sp.type = solid * V0PrTr = 31.075 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 C 1.0000 Mn 3.0000 O * **** * 4 species in reaction: * -1.0000 Rhodochrosite -1.0000 H+ * 1.0000 HCO3- 1.0000 Mn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.5687 0.2470 -0.1971 -0.6777 * -1.2599 -1.8588 -2.5254 -3.3476 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MnCl2:4H2O * sp.type = solid * V0PrTr = 98.460 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 2.0000 Cl 8.0000 H 1.0000 Mn * 4.0000 O * **** * 4 species in reaction: * -1.0000 MnCl2:4H2O 1.0000 Mn++ * 2.0000 Cl- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.1961 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * MnSO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Mn 4.0000 O 1.0000 S * **** * 3 species in reaction: * -1.0000 MnSO4 1.0000 Mn++ * 1.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.0732 3.1105 1.7919 0.3831 * -1.2693 -2.8789 -4.5504 -6.4586 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) * +-------------------------------------------------------------------- * Molybdite MoO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Mo 3.0000 O * **** * 4 species in reaction: * -1.0000 Molybdite -1.0000 H2O * 1.0000 MoO4-- 2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.0550 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * Powellite CaMoO4 * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Ca 1.0000 Mo 4.0000 O * **** * 3 species in reaction: * -1.0000 Powellite 1.0000 Ca++ * 1.0000 MoO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -7.9300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 92Fel/Rai, p. 531 * +-------------------------------------------------------------------- * MoO2Cl2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cl 2.0000 O 1.0000 Mo * **** * 5 species in reaction: * -1.0000 MoO2Cl2 2.0000 Cl- * -2.0000 H2O 1.0000 MoO4-- * 4.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.0114 0.5936 -0.2737 -1.4682 * -3.1562 -5.0424 -7.2005 -9.8704 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * Sodium Na * sp.type = solid refstate * V0PrTr = 23.812 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Na * **** * 5 species in reaction: * -1.0000 Sodium -1.0000 H+ * -0.2500 O2(g) 0.5000 H2O * 1.0000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 72.8044 66.6559 59.6168 53.2260 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Neodymium Nd * sp.type = solid refstate * * EQ3/6 = ymp, ree * YMP Qualification status = Q * * mol.wt. = 144.240 g/mol * V0PrTr = 20.570 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Nd * **** * 5 species in reaction: * -1.0000 Neodymium -3.0000 H+ * -0.7500 O2(g) 1.0000 Nd+++ * 1.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 180.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd(OH)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 H 1.0000 Nd 3.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)3 -3.0000 H+ * 1.0000 Nd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 18.0852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd(OH)3(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 H 1.0000 Nd 3.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)3(am) -3.0000 H+ * 1.0000 Nd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 20.4852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd(OH)3(c) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 H 1.0000 Nd 3.0000 O * **** * 4 species in reaction: * -1.0000 Nd(OH)3(c) -3.0000 H+ * 1.0000 Nd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.7852 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd2(CO3)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 C 2.0000 Nd 9.0000 O * **** * 4 species in reaction: * -1.0000 Nd2(CO3)3 -3.0000 H+ * 2.0000 Nd+++ 3.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.6636 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nd2O3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 Nd 3.0000 O * **** * 4 species in reaction: * -1.0000 Nd2O3 -6.0000 H+ * 2.0000 Nd+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 58.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NdF3:.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 3.0000 F 1.0000 H 1.0000 Nd * 0.5000 O * **** * 4 species in reaction: * -1.0000 NdF3:.5H2O 0.5000 H2O * 1.0000 Nd+++ 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -18.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NdOHCO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 C 1.0000 H 1.0000 Nd * 4.0000 O * **** * 5 species in reaction: * -1.0000 NdOHCO3 -2.0000 H+ * 1.0000 H2O 1.0000 HCO3- * 1.0000 Nd+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.8239 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NdPO4:10H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 20.0000 H 1.0000 Nd 14.0000 O * 1.0000 P * **** * 5 species in reaction: * -1.0000 NdPO4:10H2O -1.0000 H+ * 1.0000 HPO4-- 1.0000 Nd+++ * 10.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.1782 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nickel Ni * sp.type = solid refstate * V0PrTr = 6.588 cm**3/mol [source: 78hel/del] * **** * 1 element(s): * 1.0000 Ni * **** * 5 species in reaction: * -1.0000 Nickel -2.0000 H+ * -0.5000 O2(g) 1.0000 H2O * 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 54.9833 49.5423 43.2856 37.5716 * 31.9384 27.4677 23.8010 20.6965 * * Source: data0.ymp.R2 * * * * Note: Based upon discussions in NAGRA NTB 02-16 (pp. 226-235) the * * following nickel solids have been removed from inclusion here: * * NiO (Bunsenite, not ambient temp species) * * nickel sulfates: NiSO4, NiSO4:6H2O(alpha), NiSO4:7H2O (Morenosite) * * nickel sulfides: NiS (Millerite) & Ni3S2 (Heazelwoodite) * * nickel phosphates: these are not expected in the repository environment * * NiCO3:6H2O * * NiFe2O4 - "hypothetical end-member of...spinel solid solution system." * * and "is not found in nature" (NAGRA p. 228) * * * +-------------------------------------------------------------------- * NiCO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 C 1.0000 Ni 3.0000 O * **** * 4 species in reaction: * -1.0000 NiCO3 -1.0000 H+ * 1.0000 HCO3- 1.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.8712 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16 (2002) = -11.2, p. 230 * * Reaction expressed on HCO3- basis using the log K value of 10.3288 * * for the reaction CO3-- + H+ = HCO3-. Source data0.ymp.R2 * * See spreadsheet [Minerals_Aq_Species_Solids_Boron_Actn.xls] * +-------------------------------------------------------------------- * NiCl2:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 8.0000 H 1.0000 Ni * 4.0000 O * **** * 4 species in reaction: * -1.0000 NiCl2:4H2O 1.0000 Ni++ * 2.0000 Cl- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.8561 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Nickelbischofite NiCl2:6H2O * sp.type = solid * V0PrTr = 123.150 cm**3/mol [source: 86jen ] * **** * 4 element(s): * 2.0000 Cl 12.0000 H 1.0000 Ni * 6.0000 O * **** * 4 species in reaction: * -1.0000 Nickelbischofite 1.0000 Ni++ * 2.0000 Cl- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.0620 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 99Chr, Table 3. ln (7.05) converted to log10. * +-------------------------------------------------------------------- * NiMoO4 * V0PrTr = 00.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 Ni 1.0000 Mo 4.0000 O * **** * 3 species in reaction: * -1.0000 NiMoO4 1.0000 Ni++ * 1.0000 MoO4-- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -6.1822 -6.5033 -7.0706 -7.7878 * -8.7575 -9.8273 -11.0601 -12.6017 * * Source: Morishita and Navrotsky (2003) * * [Solids_j_NiMoO4_CFJC.xls] * +-------------------------------------------------------------------- * Ni(OH)2 Theophrastite * sp.type = solid * V0PrTr = 22.340 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 2.0000 H 1.0000 Ni 2.0000 O * **** * 4 species in reaction: * -1.0000 Ni(OH)2 -2.0000 H+ * 1.0000 Ni++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 10.5200 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Ply/Zha, Table 1. * * Uncertainty reported as +/- 0.59. * +-------------------------------------------------------------------- * Ni2P2O7 * sp.type = solid * V0PrTr = 70.730 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 2.0000 Ni 7.0000 O 2.0000 P * **** * 4 species in reaction: * -1.0000 Ni2P2O7 -1.0000 H2O * 2.0000 HPO4-- 2.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.8991 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Ni3(PO4)2 * sp.type = solid * V0PrTr = 83.361 cm**3/mol [source: 75cal/fag] * **** * 3 element(s): * 3.0000 Ni 8.0000 O 2.0000 P * **** * 4 species in reaction: * -1.0000 Ni3(PO4)2 -2.0000 H+ * 2.0000 HPO4-- 3.0000 Ni++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -6.6414 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Ni4CrO4(OH)6 NiCrO4*3Ni(OH)2 * sp.type = solid * V0PrTr = 500.000 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 4.0000 Ni 1.0000 Cr 10.0000 O * 6.0000 H * **** * 5 species in reaction: * -1.0000 Ni4CrO4(OH)6 -6.0000 H+ * 4.0000 Ni++ 1.0000 CrO4-- * 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 32.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 94Cas/Ola, p. 1229-30; or logK = -51.1 using OH- as product * * Uncertainty reported as +/- 0.2. * +-------------------------------------------------------------------- * NiSO4:7H2O * sp.type = solid polymorph * V0PrTr = 126.600 cm**3/mol [source: 79rob/hem] * **** * 4 element(s): * 14.0000 H 1.0000 Ni 11.0000 O * 1.0000 S * **** * 4 species in reaction: * -1.0000 NiSO4:7H2O 1.0000 Ni++ * 1.0000 SO4-- 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.2060 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 02Chr(2), Table 2; converted from ln (-5.08) to log10. * +-------------------------------------------------------------------- * NiCr2O4 * sp.type = solid * V0PrTr = 500.000 [null] [source: ] * **** * 3 element(s): * 2.0000 Cr 1.0000 Ni 4.0000 O * **** * 5 species in reaction: * -1.0000 NiCr2O4 -8.0000 H+ * 1.0000 Ni++ 2.0000 Cr+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 28.7818 23.6681 17.7445 12.3055 * 6.8699 2.4200 -1.4337 -4.9644 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_6_DS_fix.xls) * +-------------------------------------------------------------------- * NiF2:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 F 8.0000 H 1.0000 Ni * 4.0000 O * **** * 4 species in reaction: * -1.0000 NiF2:4H2O 1.0000 Ni++ * 2.0000 F- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -4.0588 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Neptunium Np * sp.type = solid * * mol.wt. = 237.000 g/mol * V0PrTr = 500.000 [null] * **** * 1 element(s): * 1.0000 Np * **** * 5 species in reaction: * -1.0000 Neptunium -3.0000 H+ * 1.0000 Np+++ 1.5000 H2O * -0.7500 O2(g) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 167.5129 152.1799 134.5579 118.4599 * 102.5893 90.0115 79.7396 71.1257 * * * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * NpO2(cr) * sp.type = solid * V0PrTr = 24.220 cm**3/mol [source: 79wea/ast] * **** * 2 element(s): * 2.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 NpO2(cr) 4.0000 OH- * 1.0000 Np++++ -2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -63.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 01Nec/Kim (Table 11) * * Previous data0.ymp.R2 log K (25C, H+ based rxn) = -9.74 * +-------------------------------------------------------------------- * Np2O5 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 Np 5.0000 O * **** * 4 species in reaction: * -1.0000 Np2O5 -2.0000 H+ * 1.0000 H2O 2.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 4.9214 3.7031 2.1757 0.6695 * -0.9387 -2.3319 -3.5852 -4.7609 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Np(OH)4(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Np 4.0000 O 4.0000 H * **** * 3 species in reaction: * -1.0000 Np(OH)4(am) 4.0000 OH- * 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -56.7000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 01Nec/Kim (Table 11) * * Previous data0.ymp.R2 logK (25C, H+ based rxn) = 1.50 * +-------------------------------------------------------------------- * NpOCl2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cl 1.0000 O 1.0000 Np * **** * 5 species in reaction: * -1.0000 NpOCl2 2.0000 Cl- * 1.0000 H2O 1.0000 Np++++ * -2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 7.6917 5.4117 2.6473 -0.0317 * -2.9041 -5.4784 -7.9642 -10.5985 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * NpCl4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 4.0000 Cl 1.0000 Np * **** * 3 species in reaction: * -1.0000 NpCl4 4.0000 Cl- * 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 24.9771 21.2634 16.6608 12.1047 * 7.1338 2.6337 -1.7192 -6.3314 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * NpF4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 4.0000 F 1.0000 Np * **** * 3 species in reaction: * -1.0000 NpF4 4.0000 F- * 1.0000 Np++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -28.6681 -28.9106 -29.5043 -30.3588 * -31.6397 -33.1997 -35.1650 -37.8092 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * NpF5 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 5.0000 F 1.0000 Np * **** * 5 species in reaction: * -1.0000 NpF5 5.0000 F- * -2.0000 H2O 1.0000 NpO2+ * 4.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.4150 1.3534 -1.5354 -4.6820 * -8.4205 -12.0804 -15.8728 -20.1758 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * NpO2(NO3)2:6H2O * sp.type = solid * V0PrTr = 500.000 [null] [source: ] * **** * 4 element(s): * 1.0000 Np 14.0000 O 12.0000 H * 2.0000 N * **** * 4 species in reaction: * -1.0000 NpO2(NO3)2:6H2O 2.0000 NO3- * 1.0000 NpO2++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.2370 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NpO2CO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 C 5.0000 O 1.0000 Np * **** * 4 species in reaction: * -1.0000 NpO2CO3 -1.0000 H+ * 1.0000 NpO2++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 242.0251 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NpO2OH(am) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 H 1.0000 Np 3.0000 O * **** * 3 species in reaction: * -1.0000 NpO2OH(am) 1.0000 OH- * 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.7800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) * +-------------------------------------------------------------------- * NpO2OH(am,aged) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 H 1.0000 Np 3.0000 O * **** * 3 species in reaction: * -1.0000 NpO2OH(am,aged) 1.0000 OH- * 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -9.4800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) * +-------------------------------------------------------------------- * NpO3:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 H 1.0000 Np 4.0000 O * **** * 4 species in reaction: * -1.0000 NpO3:H2O -2.0000 H+ * 2.0000 H2O 1.0000 NpO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.4844 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Na3NpF8 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 Na 8.0000 F 1.0000 Np * **** * 6 species in reaction: * -1.0000 Na3NpF8 4.0000 H+ * 1.0000 NpO2+ -2.0000 H2O * 3.0000 Na+ 8.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -7.2110 -8.4426 -10.5811 -13.2128 * -16.6747 -20.4159 -24.6880 -30.0499 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Na3NpO2(CO3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 C 3.0000 Na 1.0000 Np * 8.0000 O * **** * 4 species in reaction: * -1.0000 Na3NpO2(CO3)2 1.0000 NpO2+ * 2.0000 CO3-- 3.0000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -14.1800 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) * +-------------------------------------------------------------------- * NaNpO2CO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 C 5.0000 O 1.0000 Na * 1.0000 Np * **** * 4 species in reaction: * -1.0000 NaNpO2CO3 1.0000 Na+ * 1.0000 CO3-- 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -10.9300 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) * +-------------------------------------------------------------------- * NaNpO2CO3:3.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 5 element(s): * 1.0000 C 7.0000 H 1.0000 Na * 1.0000 Np 8.5000 O * **** * 5 species in reaction: * -1.0000 NaNpO2CO3:3.5H2O 1.0000 CO3-- * 1.0000 Na+ 1.0000 NpO2+ * 3.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -11.0900 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 95Nec/Fan (Table 5) * +-------------------------------------------------------------------- * KNpO2CO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 C 5.0000 O 1.0000 K * 1.0000 Np * **** * 4 species in reaction: * -1.0000 KNpO2CO3 1.0000 K+ * 1.0000 CO3-- 1.0000 NpO2+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.6000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Mah/Nov (Table 4) * +-------------------------------------------------------------------- * K3NpO2(CO3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 C 3.0000 K 1.0000 Np * 8.0000 O * **** * 4 species in reaction: * -1.0000 K3NpO2(CO3)2 1.0000 NpO2+ * 2.0000 CO3-- 3.0000 K+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Mah/Nov (Table 4) * +-------------------------------------------------------------------- * Plutonium Pu * sp.type = solid * V0PrTr = 500.000 [null] * **** * 1 element(s): * 1.0000 Pu * **** * 5 species in reaction: * -1.0000 Plutonium -4.0000 H+ * 1.0000 Pu++++ 2.0000 H2O * -1.0000 O2(g) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 184.6805 166.8458 146.4150 127.8093 * 109.5241 95.0752 83.3017 73.4433 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuO2(cr) * sp.type = solid * V0PrTr = 23.830 cm**3/mol [source: 73don/ond ] * **** * 2 element(s): * 2.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 PuO2(cr) 4.0000 OH- * 1.0000 Pu++++ -2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -64.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Pu(OH)4(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Pu 4.0000 O 4.0000 H * **** * 3 species in reaction: * -1.0000 Pu(OH)4(am) 4.0000 OH- * 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -58.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Pu(HPO4)2(am,hyd) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 P 8.0000 O 1.0000 Pu * 2.0000 H * **** * 3 species in reaction: * -1.0000 Pu(HPO4)2(am,hyd) 2.0000 HPO4-- * 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -32.8499 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pu(OH)3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 H 3.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 Pu(OH)3 -3.0000 H+ * 1.0000 Pu+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.8218 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Pu2O3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 O 2.0000 Pu * **** * 4 species in reaction: * -1.0000 Pu2O3 -6.0000 H+ * 2.0000 Pu+++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 56.8079 50.6550 43.5537 37.0502 * 30.5909 25.3763 20.9682 17.0707 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Pu2C3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 C 2.0000 Pu * **** * 5 species in reaction: * -1.0000 Pu2C3 -3.0000 H+ * 2.0000 Pu+++ -4.5000 O2(g) * 3.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 533.5625 483.9329 426.6540 374.0675 * 321.9198 280.3062 246.0339 216.8757 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * Pu3C2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 C 3.0000 Pu * **** * 6 species in reaction: * -1.0000 Pu3C2 -7.0000 H+ * 3.0000 Pu+++ -4.2500 O2(g) * 2.0000 HCO3- 2.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 652.3246 592.2086 522.9512 459.5030 * 396.7466 346.8247 305.8727 271.2665 * * * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuC0.84 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 0.8400 C 1.0000 Pu * **** * 6 species in reaction: * -1.0000 PuC0.84 -2.1600 H+ * 1.0000 Pu+++ -1.5900 O2(g) * 0.8400 HCO3- 0.6600 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 227.5412 206.5054 182.2628 160.0451 * 138.0603 120.5633 106.2012 94.0495 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuCl3:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 12.0000 H 6.0000 O 1.0000 Pu * 3.0000 Cl * **** * 4 species in reaction: * -1.0000 PuCl3:6H2O 3.0000 Cl- * 1.0000 Pu+++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.3599 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * PuCl4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 4.0000 Cl 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuCl4 4.0000 Cl- * 1.0000 Pu++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 21.6853 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * PuF3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 F 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuF3 3.0000 F- * 1.0000 Pu+++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -16.2599 -16.3164 -16.6688 -17.2675 * -18.2297 -19.4362 -20.9682 -23.0240 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuF6 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 6.0000 F 1.0000 Pu * **** * 5 species in reaction: * -1.0000 PuF6 6.0000 F- * -2.0000 H2O 1.0000 PuO2++ * 4.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 49.7680 43.5597 35.8984 28.3650 * 20.2382 13.0028 6.1526 -0.9311 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuO1.61 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.6100 O 1.0000 Pu * **** * 5 species in reaction: * -1.0000 PuO1.61 -4.0000 H+ * 1.0000 Pu++++ 2.0000 H2O * -0.1950 O2(g) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 24.4008 20.5992 16.2807 12.3845 * 8.5714 5.5327 2.9861 0.7435 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuO2(NO3)2:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Pu 14.0000 O 12.0000 H * 2.0000 N * **** * 4 species in reaction: * -1.0000 PuO2(NO3)2:6H2O 2.0000 NO3- * 1.0000 PuO2++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.4443 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * PuO2(OH)2:H2O * sp.type = solid * * EQ3/6 = ymp.R2 * YMP Qualification status = Q * * mol.wt. = 500.000 g/mol * V0PrTr = 500.000 [null] * **** * 3 element(s): * 4.0000 H 5.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 PuO2(OH)2:H2O -2.0000 H+ * 1.0000 PuO2++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuO2CO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 C 5.0000 O 1.0000 Pu * **** * 3 species in reaction: * -1.0000 PuO2CO3 1.0000 CO3-- * 1.0000 PuO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -14.8500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Czer (p.59) * +-------------------------------------------------------------------- * PuOCl * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Cl 1.0000 O 1.0000 Pu * **** * 5 species in reaction: * -1.0000 PuOCl 1.0000 Cl- * 1.0000 H2O 1.0000 Pu+++ * -2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.1696 11.3957 9.2450 7.1719 * 4.9750 3.0439 1.2289 -0.6210 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuOF * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 F 1.0000 O 1.0000 Pu * **** * 5 species in reaction: * -1.0000 PuOF 1.0000 F- * 1.0000 H2O 1.0000 Pu+++ * -2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 2.2342 1.1116 -0.2852 -1.6594 * -3.1564 -4.5278 -5.8875 -7.3622 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * PuPO4(s,hyd) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 P 4.0000 O 1.0000 Pu * **** * 4 species in reaction: * -1.0000 PuPO4(s,hyd) -1.0000 H+ * 1.0000 Pu+++ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -13.4500 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Technetium Tc * sp.type = solid refstate * V0PrTr = 500.000 [null] * **** * 1 element(s): * 1.0000 Tc * **** * 5 species in reaction: * -1.0000 Technetium -1.7500 O2(g) * -0.5000 H2O 1.0000 H+ * 1.0000 TcO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 100.2623 90.8931 80.0630 70.1144 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Tc2O7 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 7.0000 O 2.0000 Tc * **** * 4 species in reaction: * -1.0000 Tc2O7 -1.0000 H2O * 2.0000 H+ 2.0000 TcO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 15.9853 15.3032 14.3742 13.4037 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Tc2O7:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 H 8.0000 O 2.0000 Tc * **** * 3 species in reaction: * -1.0000 Tc2O7:H2O 2.0000 H+ * 2.0000 TcO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 14.1058 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * TcO2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 O 1.0000 Tc * **** * 5 species in reaction: * -1.0000 TcO2 -0.7500 O2(g) * -0.5000 H2O 1.0000 H+ * 1.0000 TcO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 20.4915 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * TcO2:1.6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.2000 H 3.6000 O 1.0000 Tc * **** * 5 species in reaction: * -1.0000 TcO2:1.6H2O -0.7500 O2(g) * 1.0000 H+ 1.0000 TcO4- * 1.1000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 24.4966 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NaTcO4:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 8.0000 H 1.0000 Na 8.0000 O * 1.0000 Tc * **** * 4 species in reaction: * -1.0000 NaTcO4:4H2O 1.0000 Na+ * 1.0000 TcO4- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.8066 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * KTcO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 K 4.0000 O 1.0000 Tc * **** * 3 species in reaction: * -1.0000 KTcO4 1.0000 K+ * 1.0000 TcO4- * * * * Data from Neck et al. (1998) Jour. of Sol. Chem., V. 27, No. 2 * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.2390 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 98Nec/Kon(1) (p.114) * +-------------------------------------------------------------------- * CsTcO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Cs 4.0000 O 1.0000 Tc * **** * 3 species in reaction: * -1.0000 CsTcO4 1.0000 Cs+ * 1.0000 TcO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.6070 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Kon/Nec (Table V) * +-------------------------------------------------------------------- * CsClO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Cs 4.0000 O 1.0000 Cl * **** * 3 species in reaction: * -1.0000 CsClO4 1.0000 Cs+ * 1.0000 ClO4- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.4060 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Kon/Nec (p.571) * +-------------------------------------------------------------------- * Thorium Th * sp.type = solid refstate * V0PrTr = 19.830 cm**3/mol [source: 89wea/lid] * **** * 1 element(s): * 1.0000 Th * **** * 5 species in reaction: * -1.0000 Thorium -4.0000 H+ * -1.0000 O2(g) 1.0000 Th++++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 228.1154 206.6166 181.9778 159.5294 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Th(OH)4(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Th 4.0000 O 4.0000 H * **** * 3 species in reaction: * -1.0000 Th(OH)4(am) 4.0000 OH- * 1.0000 Th++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -47.0000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * ThO2(cr) Thorianite * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 ThO2(cr) -2.0000 H2O * 1.0000 Th++++ 4.0000 OH- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -54.2000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * ThO2(am) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 O 1.0000 Th * **** * 4 species in reaction: * -1.0000 ThO2(am) -2.0000 H2O * 1.0000 Th++++ 4.0000 OH- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -45.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Rai/Fel; p. 246. * +-------------------------------------------------------------------- * Th(SO4)2 * sp.type = solid * V0PrTr = 100.390 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 8.0000 O 2.0000 S 1.0000 Th * **** * 3 species in reaction: * -1.0000 Th(SO4)2 1.0000 Th++++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -20.3885 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Th.75PO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 4.0000 O 1.0000 P 0.7500 Th * **** * 4 species in reaction: * -1.0000 Th.75PO4 -1.0000 H+ * 0.7500 Th++++ 1.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.6782 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ThF4 * sp.type = solid * V0PrTr = 48.740 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 4.0000 F 1.0000 Th * **** * 3 species in reaction: * -1.0000 ThF4 1.0000 Th++++ * 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -30.0201 -30.0826 -30.4691 -31.1337 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ThF4:2.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 4.0000 F 5.0000 H 2.5000 O * 1.0000 Th * **** * 4 species in reaction: * -1.0000 ThF4:2.5H2O 1.0000 Th++++ * 2.5000 H2O 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -31.9447 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Uranium U * sp.type = solid refstate * V0PrTr = 500.000 [null] * **** * 1 element(s): * 1.0000 U * **** * 5 species in reaction: * -1.0000 Uranium -2.0000 H+ * -1.5000 O2(g) 1.0000 H2O * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 229.3698 208.4445 184.4380 162.5359 * 140.9867 123.9744 110.1697 98.6979 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UO2(cr) Uraninite * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(cr) -2.0000 H2O * 1.0000 U++++ 4.0000 OH- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -60.8600 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * U(OH)4(am) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 4.0000 H 4.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 U(OH)4(am) 4.0000 OH- * 1.0000 U++++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -54.5000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: 01Nec/Kim (Table 11) * +-------------------------------------------------------------------- * Schoepite UO3:2H2O * sp.type = solid * * EQ3/6 = ymp, com, ree, alt, pit * YMP Qualification status = Q * * mol.wt. = 322.058 g/mol * V0PrTr = 66.080 cm**3/mol [source: 73don/ond] * **** * 3 element(s): * 4.0000 H 5.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 Schoepite -2.0000 H+ * 1.0000 UO2++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.6756 4.8443 3.9389 3.1556 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Ca(UO2)6O4(OH)6:8H2O * sp.type = solid * V0PrTr = 66.080 cm**3/mol [source: 73don/ond] * **** * 4 element(s): * 22.0000 H 30.0000 O 6.0000 U * 1.0000 Ca * **** * 5 species in reaction: * -1.0000 Ca(UO2)6O4(OH)6:8H2O -14.0000 H+ * 6.0000 UO2++ 1.0000 Ca++ * 18.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 41.4000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 02Rai/Fel (Table 3): phase also known as becquerelite * +-------------------------------------------------------------------- * Boltwoodite-Na NaUO2SiO3OH:1.5H2O * sp.type = solid * V0PrTr = 97.040 cm**3/mol [source: 81str/ten ] * **** * 5 element(s): * 4.0000 H 1.0000 Na 7.5000 O * 1.0000 Si 1.0000 U * **** * 6 species in reaction: * -1.0000 Boltwoodite-Na -3.0000 H+ * 1.0000 Na+ 1.0000 SiO2(aq) * 1.0000 UO2++ 3.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 6.7139 5.9649 5.0994 4.3697 * 3.7353 3.2886 2.9273 2.5534 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2CO3 Rutherfordine * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 C 5.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2CO3 1.0000 CO3-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -14.4700 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: 97Pas/Czer (p.58) * +-------------------------------------------------------------------- * U(HPO4)2:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 10.0000 H 12.0000 O 2.0000 P * 1.0000 U * **** * 4 species in reaction: * -1.0000 U(HPO4)2:4H2O 1.0000 U++++ * 2.0000 HPO4-- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -33.2627 -32.8574 -32.7494 -33.0083 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U(OH)2SO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 H 6.0000 O 1.0000 S * 1.0000 U * **** * 5 species in reaction: * -1.0000 U(OH)2SO4 -2.0000 H+ * 1.0000 SO4-- 1.0000 U++++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -3.0654 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U(SO3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 6.0000 O 2.0000 S 1.0000 U * **** * 3 species in reaction: * -1.0000 U(SO3)2 1.0000 U++++ * 2.0000 SO3-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -36.7421 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U(SO4)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 8.0000 O 2.0000 S 1.0000 U * **** * 3 species in reaction: * -1.0000 U(SO4)2 1.0000 U++++ * 2.0000 SO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -10.6470 -11.9785 -13.8994 -16.0361 * -18.6520 -21.3227 -24.2285 -27.6849 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * U(SO4)2:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 8.0000 H 12.0000 O 2.0000 S * 1.0000 U * **** * 4 species in reaction: * -1.0000 U(SO4)2:4H2O 1.0000 U++++ * 2.0000 SO4-- 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -11.5208 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U(SO4)2:8H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 16.0000 H 16.0000 O 2.0000 S * 1.0000 U * **** * 4 species in reaction: * -1.0000 U(SO4)2:8H2O 1.0000 U++++ * 2.0000 SO4-- 8.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -12.5479 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U2O3F6 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 6.0000 F 3.0000 O 2.0000 U * **** * 5 species in reaction: * -1.0000 U2O3F6 -1.0000 H2O * 2.0000 H+ 2.0000 UO2++ * 6.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.4845 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * U3O5F8 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 8.0000 F 5.0000 O 3.0000 U * **** * 5 species in reaction: * -1.0000 U3O5F8 -1.0000 H2O * 2.0000 H+ 3.0000 UO2++ * 8.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.2061 -2.7107 -7.8607 -13.2183 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UCl2F2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cl 2.0000 F 1.0000 U * **** * 4 species in reaction: * -1.0000 UCl2F2 1.0000 U++++ * 2.0000 Cl- 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -1.5529 -3.5008 -6.0662 -8.7423 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UCl3F * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 3.0000 Cl 1.0000 F 1.0000 U * **** * 4 species in reaction: * -1.0000 UCl3F 1.0000 F- * 1.0000 U++++ 3.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.1519 10.3277 6.7516 3.1438 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UCl4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 4.0000 Cl 1.0000 U * **** * 3 species in reaction: * -1.0000 UCl4 1.0000 U++++ * 4.0000 Cl- * * Source: data0.ymp.R2 * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 25.6371 21.9229 17.3189 12.7604 * 7.7844 3.2769 -1.0866 -5.7135 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UCl6 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 6.0000 Cl 1.0000 U * **** * 5 species in reaction: * -1.0000 UCl6 -2.0000 H2O * 1.0000 UO2++ 4.0000 H+ * 6.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 58.6513 53.1432 46.2515 39.3626 * 31.8081 24.9939 18.4876 11.7108 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UClF3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.0000 Cl 3.0000 F 1.0000 U * **** * 4 species in reaction: * -1.0000 UClF3 1.0000 Cl- * 1.0000 U++++ 3.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -16.4488 -17.5044 -19.0407 -20.7685 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UF4 * sp.type = solid * V0PrTr = 46.880 cm**3/mol [source: 79rob/hem] * **** * 2 element(s): * 4.0000 F 1.0000 U * **** * 3 species in reaction: * -1.0000 UF4 1.0000 U++++ * 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -30.3003 -30.3553 -30.7351 -31.3960 * -32.4872 -33.8977 -35.7404 -38.2800 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UF4:2.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 4.0000 F 5.0000 H 2.5000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UF4:2.5H2O 1.0000 U++++ * 2.5000 H2O 4.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -33.8735 -33.3607 -33.0661 -33.0839 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UF6 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 6.0000 F 1.0000 U * **** * 5 species in reaction: * -1.0000 UF6 -2.0000 H2O * 1.0000 UO2++ 4.0000 H+ * 6.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 21.5553 17.5678 12.4557 7.2463 * 1.3981 -4.0509 -9.4686 -15.3832 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UI4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 4.0000 I 1.0000 U * **** * 3 species in reaction: * -1.0000 UI4 1.0000 U++++ * 4.0000 I- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 45.2721 40.4934 34.6706 28.9961 * 22.9161 17.5379 12.4777 7.2943 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UO2(NO3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 N 8.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2(NO3)2 1.0000 UO2++ * 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.9709 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2(NO3)2:2H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 4.0000 H 2.0000 N 10.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(NO3)2:2H2O 1.0000 UO2++ * 2.0000 H2O 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.3176 4.9556 4.4156 3.8028 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2(NO3)2:3H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 6.0000 H 2.0000 N 11.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(NO3)2:3H2O 1.0000 UO2++ * 2.0000 NO3- 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.8425 3.7272 3.4887 3.1721 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2(NO3)2:6H2O * sp.type = solid * V0PrTr = 178.880 cm**3/mol [source: 89wea/lid] * **** * 4 element(s): * 12.0000 H 2.0000 N 14.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(NO3)2:6H2O 1.0000 UO2++ * 2.0000 NO3- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.9893 2.3300 2.6581 2.9081 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2(NO3)2:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 H 2.0000 N 9.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(NO3)2:H2O 1.0000 H2O * 1.0000 UO2++ 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.5214 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2(OH)2(beta) * sp.type = solid polymorph * V0PrTr = 51.310 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 2.0000 H 4.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2(OH)2(beta) -2.0000 H+ * 1.0000 UO2++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.8811 4.9567 3.9205 2.9970 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2.3333(beta) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.3333 O 1.0000 U * **** * 5 species in reaction: * -2.0000 UO2.3333(beta) -8.0000 H+ * 0.3333 O2(g) 2.0000 U++++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -26.0327 -26.7364 -27.4546 -28.0234 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2.6667 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.6667 O 1.0000 U * **** * 5 species in reaction: * -2.0000 UO2.6667 -8.0000 H+ * 0.6667 O2(g) 2.0000 U++++ * 4.0000 H2O * * Source: data0.ymp.R2 * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -42.5450 -41.6576 -40.5521 -39.4597 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2Cl2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cl 2.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2Cl2 1.0000 UO2++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 13.7870 12.1037 9.9956 7.8820 * 5.5426 3.3955 1.2934 -0.9651 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UO2Cl2:3H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 6.0000 H 5.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2Cl2:3H2O 1.0000 UO2++ * 2.0000 Cl- 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.6275 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2Cl2:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 2.0000 H 3.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2Cl2:H2O 1.0000 H2O * 1.0000 UO2++ 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.2990 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2ClOH:2H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Cl 5.0000 H 5.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 UO2ClOH:2H2O -1.0000 H+ * 1.0000 Cl- 1.0000 UO2++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 2.3174 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2F2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 F 2.0000 O 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2F2 1.0000 UO2++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -5.6625 -6.2647 -7.1190 -8.0669 * -9.2359 -10.4458 -11.7863 -13.4186 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UO2F2:3H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 F 6.0000 H 5.0000 O * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2F2:3H2O 1.0000 UO2++ * 2.0000 F- 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -7.3580 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2FOH:2H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 F 5.0000 H 5.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 UO2FOH:2H2O -1.0000 H+ * 1.0000 F- 1.0000 UO2++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.6497 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2FOH:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 F 3.0000 H 4.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 UO2FOH:H2O -1.0000 H+ * 1.0000 F- 1.0000 UO2++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -2.2729 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2HPO4:4H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 9.0000 H 10.0000 O 1.0000 P * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2HPO4:4H2O 1.0000 HPO4-- * 1.0000 UO2++ 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -13.3143 -13.0122 -12.8015 -12.7469 * -12.8912 -13.2544 -13.8718 -14.8691 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2SO3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 5.0000 O 1.0000 S 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2SO3 1.0000 SO3-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -15.9702 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2SO4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 6.0000 O 1.0000 S 1.0000 U * **** * 3 species in reaction: * -1.0000 UO2SO4 1.0000 SO4-- * 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 3.6829 2.4282 0.7802 -0.9327 * -2.8940 -4.7579 -6.6467 -8.7462 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2SO4:2.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 5.0000 H 8.5000 O 1.0000 S * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2SO4:2.5H2O 1.0000 SO4-- * 1.0000 UO2++ 2.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.4803 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2SO4:3.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 7.0000 H 9.5000 O 1.0000 S * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2SO4:3.5H2O 1.0000 SO4-- * 1.0000 UO2++ 3.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.4695 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO2SO4:3H2O * sp.type = solid * V0PrTr = 108.340 cm**3/mol [source: 82hem ] * **** * 4 element(s): * 6.0000 H 9.0000 O 1.0000 S * 1.0000 U * **** * 4 species in reaction: * -1.0000 UO2SO4:3H2O 1.0000 SO4-- * 1.0000 UO2++ 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.3919 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO3(alpha) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO3(alpha) -2.0000 H+ * 1.0000 H2O 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.0588 8.6501 7.0488 5.5987 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO3(beta) * sp.type = solid polymorph * V0PrTr = 34.460 cm**3/mol [source: 82hem ] * **** * 2 element(s): * 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO3(beta) -2.0000 H+ * 1.0000 H2O 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 9.6847 8.3205 6.7706 5.3656 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UO3(gamma) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO3(gamma) -2.0000 H+ * 1.0000 H2O 1.0000 UO2++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 9.2004 7.8659 6.3502 4.9769 * 3.6191 2.5193 1.5758 0.7124 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UO3:.9H2O(alpha) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 1.8000 H 3.9000 O 1.0000 U * **** * 4 species in reaction: * -1.0000 UO3:.9H2O(alpha) -2.0000 H+ * 1.0000 UO2++ 1.9000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 5.9334 5.0276 4.0093 3.0976 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UOCl2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Cl 1.0000 O 1.0000 U * **** * 5 species in reaction: * -1.0000 UOCl2 -2.0000 H+ * 1.0000 H2O 1.0000 U++++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 8.1388 5.8869 3.1534 0.5015 * -2.3463 -4.9033 -7.3783 -10.0079 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_10_DS_fix.xls) * +-------------------------------------------------------------------- * UOF2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 F 1.0000 O 1.0000 U * **** * 5 species in reaction: * -1.0000 UOF2 -2.0000 H+ * 1.0000 H2O 1.0000 U++++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -18.1396 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UOF2:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 F 2.0000 H 2.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 UOF2:H2O -2.0000 H+ * 1.0000 U++++ 2.0000 F- * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -18.6942 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UOFOH * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 F 1.0000 H 2.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 UOFOH -3.0000 H+ * 1.0000 F- 1.0000 U++++ * 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -8.9196 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UOFOH:.5H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 F 2.0000 H 2.5000 O * 1.0000 U * **** * 6 species in reaction: * -1.0000 UOFOH:.5H2O -1.0000 H+ * -0.5000 O2(g) 1.0000 F- * 1.0000 UO2++ 1.5000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 23.1287 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * UP2O7 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 7.0000 O 2.0000 P 1.0000 U * **** * 4 species in reaction: * -1.0000 UP2O7 -1.0000 H2O * 1.0000 U++++ 2.0000 HPO4-- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -32.5528 -32.9847 -33.8896 -35.1362 * -36.9263 -38.9928 -41.4463 -44.5544 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * US2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 S 1.0000 U * **** * 4 species in reaction: * -1.0000 US2 -2.0000 H+ * 1.0000 U++++ 2.0000 HS- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -0.7331 -2.3248 -4.2990 -6.2522 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * US3 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 3.0000 S 1.0000 U * **** * 5 species in reaction: * -1.0000 US3 -2.0000 H2O * 1.0000 H+ 1.0000 UO2++ * 3.0000 HS- * * Source: data0.ymp.R2 * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * -17.4367 -16.6260 -15.9670 -15.6489 * 500.0000 500.0000 500.0000 500.0000 * * * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Uranophane(alpha) Ca(UO2SiO3OH)2:5H2O * sp.type = solid * V0PrTr = 251.336 cm**3/mol [source: Usilicates_YC_TLS.xls ] * **** * 5 element(s): * 1.0000 Ca 12.0000 H 17.0000 O * 2.0000 Si 2.0000 U * **** * 6 species in reaction: * -1.0000 Uranophane(alpha) -6.0000 H+ * 1.0000 Ca++ 2.0000 SiO2(aq) * 2.0000 UO2++ 9.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 14.1555 11.6981 8.8512 6.3454 * 4.0071 2.2290 0.7521 -0.6545 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Na2U2O7 * sp.type = solid * V0PrTr = 95.340 cm**3/mol [source: 82hem ] * **** * 3 element(s): * 2.0000 Na 7.0000 O 2.0000 U * **** * 5 species in reaction: * -1.0000 Na2U2O7 -6.0000 H+ * 2.0000 Na+ 2.0000 UO2++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 25.4084 22.6135 19.4843 16.7150 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Na2UO4(alpha) * sp.type = solid polymorph * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 Na 4.0000 O 1.0000 U * **** * 5 species in reaction: * -1.0000 Na2UO4(alpha) -4.0000 H+ * 1.0000 UO2++ 2.0000 H2O * 2.0000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 32.8398 30.0341 26.8753 24.0679 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Na4UO2(CO3)3 * sp.type = solid * V0PrTr = 149.314 cm**3/mol [source: 56dou] * **** * 4 element(s): * 3.0000 C 4.0000 Na 11.0000 O * 1.0000 U * **** * 5 species in reaction: * -1.0000 Na4UO2(CO3)3 -3.0000 H+ * 1.0000 UO2++ 3.0000 HCO3- * 4.0000 Na+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 4.0504 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Witherite BaCO3 * sp.type = solid * V0PrTr = 45.810 cm**3/mol [source: 78hel/del] * **** * 3 element(s): * 1.0000 Ba 1.0000 C 3.0000 O * **** * 4 species in reaction: * -1.0000 Witherite -1.0000 H+ * 1.0000 Ba++ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 1.9041 1.7639 1.5062 1.1717 * 0.7100 0.1917 -0.4144 -1.1855 * * Source: DTN: SN0410T0510404.001 (Minerals_j_psd_8_DS_fix.xls) * +-------------------------------------------------------------------- * Zinc Zn * sp.type = solid refstate * V0PrTr = 9.162 cm**3/mol [source: 79rob/hem] * **** * 1 element(s): * 1.0000 Zn * **** * 5 species in reaction: * -1.0000 Zinc -2.0000 H+ * -0.5000 O2(g) 1.0000 H2O * 1.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 74.3944 67.3543 59.2756 51.9145 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zincite ZnO * sp.type = solid idealized * V0PrTr = 14.338 cm**3/mol [source: 78hel/del] * **** * 2 element(s): * 1.0000 O 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zincite -2.0000 H+ * 1.0000 H2O 1.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 12.6321 11.2089 9.5803 8.1080 * 6.6679 5.5211 4.5577 3.6973 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(BO2)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 B 4.0000 O 1.0000 Zn * **** * 5 species in reaction: * -1.0000 Zn(BO2)2 -2.0000 H+ * -2.0000 H2O 1.0000 Zn++ * 2.0000 B(OH)3(aq) * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 8.3130 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(ClO4)2:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 12.0000 H 14.0000 O * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zn(ClO4)2:6H2O 1.0000 Zn++ * 2.0000 ClO4- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.6474 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(NO3)2:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 12.0000 H 2.0000 N 12.0000 O * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zn(NO3)2:6H2O 1.0000 Zn++ * 2.0000 NO3- 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 3.4102 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(OH)2(beta) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zn(OH)2(beta) -2.0000 H+ * 1.0000 Zn++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.9341 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(OH)2(epsilon) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zn(OH)2(epsilon) -2.0000 H+ * 1.0000 Zn++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.6625 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn(OH)2(gamma) * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 2.0000 H 2.0000 O 1.0000 Zn * **** * 4 species in reaction: * -1.0000 Zn(OH)2(gamma) -2.0000 H+ * 1.0000 Zn++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.8832 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn2(OH)3Cl * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 Cl 3.0000 H 3.0000 O * 2.0000 Zn * **** * 5 species in reaction: * -1.0000 Zn2(OH)3Cl -3.0000 H+ * 1.0000 Cl- 2.0000 Zn++ * 3.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 15.2921 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn2SO4(OH)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 H 6.0000 O 1.0000 S * 2.0000 Zn * **** * 5 species in reaction: * -1.0000 Zn2SO4(OH)2 -2.0000 H+ * 1.0000 SO4-- 2.0000 H2O * 2.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.5816 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn3O(SO4)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 3 element(s): * 9.0000 O 2.0000 S 3.0000 Zn * **** * 5 species in reaction: * -1.0000 Zn3O(SO4)2 -2.0000 H+ * 1.0000 H2O 2.0000 SO4-- * 3.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 19.1188 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * Zn5(NO3)2(OH)8 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 8.0000 H 2.0000 N 14.0000 O * 5.0000 Zn * **** * 5 species in reaction: * -1.0000 Zn5(NO3)2(OH)8 -8.0000 H+ * 2.0000 NO3- 5.0000 Zn++ * 8.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 42.6674 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnBr2:2H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Br 4.0000 H 2.0000 O * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 ZnBr2:2H2O 1.0000 Zn++ * 2.0000 Br- 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 5.2999 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnCO3:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 1.0000 C 2.0000 H 4.0000 O * 1.0000 Zn * **** * 5 species in reaction: * -1.0000 ZnCO3:H2O -1.0000 H+ * 1.0000 H2O 1.0000 HCO3- * 1.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 0.1398 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnCl2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 2.0000 Cl 1.0000 Zn * **** * 3 species in reaction: * -1.0000 ZnCl2 1.0000 Zn++ * 2.0000 Cl- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 7.0880 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnCl2(NH3)2 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 6.0000 H 2.0000 N * 1.0000 Zn * **** * 5 species in reaction: * -1.0000 ZnCl2(NH3)2 1.0000 Zn++ * 2.0000 Cl- 2.0000 NH4+ * -2.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.4864 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * * log K calculated by combining the above dissolution reaction on the * * basis of NH3(aq) with the dissociation of NH3(aq): * * -6.996 + (2*(9.2410))= 11.4864 * +-------------------------------------------------------------------- * ZnCl2(NH3)4 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 12.0000 H 4.0000 N * 1.0000 Zn * **** * 5 species in reaction: * -1.0000 ZnCl2(NH3)4 1.0000 Zn++ * 2.0000 Cl- 4.0000 NH4+ * -4.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 30.2685 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * * log K calculated by combining the above dissolution reaction on the * * basis of NH3(aq) with the dissociation of NH3(aq): * * -6.695 + (4*(9.2410))= 30.2685 * +-------------------------------------------------------------------- * ZnCl2(NH3)6 * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 Cl 18.0000 H 6.0000 N * 1.0000 Zn * **** * 5 species in reaction: * -1.0000 ZnCl2(NH3)6 1.0000 Zn++ * 2.0000 Cl- 6.0000 NH4+ * -6.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 50.7149 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * * log K calculated by combining the above dissolution reaction on the * * basis of NH3(aq) with the dissociation of NH3(aq): * * -4.7311 + (6*9.2410)= 50.7149 * +-------------------------------------------------------------------- * ZnCr2O4 * sp.type = solid * V0PrTr = 44.030 cm**3/mol [source: 89wea/lid] * **** * 3 element(s): * 2.0000 Cr 4.0000 O 1.0000 Zn * **** * 5 species in reaction: * -1.0000 ZnCr2O4 -8.0000 H+ * 1.0000 Zn++ 2.0000 Cr+++ * 4.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 11.8387 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnF2 * sp.type = solid * V0PrTr = 20.880 cm**3/mol [source: 89wea/lid] * **** * 2 element(s): * 2.0000 F 1.0000 Zn * **** * 3 species in reaction: * -1.0000 ZnF2 1.0000 Zn++ * 2.0000 F- * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 0.4427 -0.4418 -1.6332 -2.8847 * -4.3346 -5.7441 -7.2233 -8.9461 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnSO4:6H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 12.0000 H 10.0000 O 1.0000 S * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 ZnSO4:6H2O 1.0000 SO4-- * 1.0000 Zn++ 6.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.6846 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnSO4:7H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 14.0000 H 11.0000 O 1.0000 S * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 ZnSO4:7H2O 1.0000 SO4-- * 1.0000 Zn++ 7.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.8683 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZnSO4:H2O * sp.type = solid * V0PrTr = 500.000 [null] * **** * 4 element(s): * 2.0000 H 5.0000 O 1.0000 S * 1.0000 Zn * **** * 4 species in reaction: * -1.0000 ZnSO4:H2O 1.0000 H2O * 1.0000 SO4-- 1.0000 Zn++ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -0.5383 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * ZrO2 Baddeleyite * sp.type = solid * V0PrTr = 500.000 [null] * **** * 2 element(s): * 1.0000 Zr 2.0000 O * **** * 4 species in reaction: * -1.0000 ZrO2 -4.0000 H+ * 1.0000 Zr++++ 2.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 500.0000 -1.9000 500.0000 500.0000 * 500.0000 500.0000 500.0000 500.0000 * * Source: NAGRA NTB 02-16, Table B1 * +-------------------------------------------------------------------- * liquids * +-------------------------------------------------------------------- * gases * +-------------------------------------------------------------------- * CH4(g) * sp.type = gas * * mol.wt. = 16.043 g/mol * V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92joh/oel]] * **** * 2 element(s): * 1.0000 C 4.0000 H * **** * 5 species in reaction: * -1.0000 CH4(g) -2.0000 O2(g) * 1.0000 H+ 1.0000 H2O * 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 149.9223 135.4943 118.8953 103.7097 * 88.7199 76.8337 67.1233 58.9401 * * Source: data0.ymp.R4 * +-------------------------------------------------------------------- * CO2(g) CO2(g) * V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 2 element(s): * 1.0000 C 2.0000 O * **** * 4 species in reaction: * -1.0000 CO2(g) -1.0000 H2O * 1.0000 H+ 1.0000 HCO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * -7.6765 -7.8136 -8.0527 -8.3574 * -8.7692 -9.2165 -9.7202 -10.3394 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * H2(g) H2(g) * V0PrTr = 0.000 cm**3/mol [source: supcrt92 [see 92Joh/Oel]] * **** * 1 element(s): * 2.0000 H * **** * 3 species in reaction: * -1.0000 H2(g) -0.5000 O2(g) * 1.0000 H2O * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 46.1412 41.5527 36.3008 31.5249 * 26.8473 23.1783 20.2265 17.8024 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * H2O(g) H2O(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 2.0000 H 1.0000 O * **** * 2 species in reaction: * -1.0000 H2O(g) 1.0000 H2O * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 2.2146 1.4999 0.7020 -0.0003 * -0.6614 -1.1562 -1.5353 -1.8314 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HBr(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 Br 1.0000 H * **** * 3 species in reaction: * -1.0000 HBr(g) 1.0000 Br- * 1.0000 H+ * * * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: * 10.1946 8.8660 7.2542 5.6973 * 4.0579 2.6470 1.3661 0.1039 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HCl(g) HCl(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 H 1.0000 Cl * **** * 3 species in reaction: * -1.0000 HCl(g) 1.0000 H+ * 1.0000 Cl- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 7.4707 6.3064 4.8855 3.5021 * 2.0304 0.7477 -0.4338 -1.6189 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HF(g) HF(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 H 1.0000 F * **** * 3 species in reaction: * -1.0000 HF(g) 1.0000 H+ * 1.0000 F- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 2.2184 1.2448 0.0478 -1.1216 * -2.3719 -3.4734 -4.5066 -5.5707 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * HNO3(g) HNO3(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 3 element(s): * 1.0000 H 1.0000 N 3.0000 O * **** * 3 species in reaction: * -1.0000 HNO3(g) 1.0000 H+ * 1.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 7.6066 6.4719 5.1020 3.7874 * 2.4111 1.2316 0.1617 -0.8975 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * N2O5(g) N2O5(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 2.0000 N 5.0000 O * **** * 4 species in reaction: * -1.0000 N2O5(g) -1.0000 H2O * 2.0000 H+ 2.0000 NO3- * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 20.1428 17.9824 15.3326 12.7454 * 9.9892 7.5886 5.3857 3.1923 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * NO3(g) NO3(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 2 element(s): * 1.0000 N 3.0000 O * **** * 5 species in reaction: * -1.0000 NO3(g) -0.5000 H2O * 1.0000 H+ 1.0000 NO3- * 0.2500 O2(g) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 21.1117 18.9865 16.4496 14.0349 * 11.5358 9.4348 7.5903 5.8674 * * Source: data0.ymp.R2 * +-------------------------------------------------------------------- * O2(g) O2(g) * V0PrTr = 0.000 cm**3/mol [source: ] * **** * 1 element(s): * 2.0000 O * **** * 2 species in reaction: * -1.0000 O2(g) 1.0000 O2(g) * * * **** logK grid [0-25-60-100C @1.0132bar; 150-200-250-300C @Psat-H2O]: * 0.0000 0.0000 0.0000 0.0000 * 0.0000 0.0000 0.0000 0.0000 * * Source: SUPCRT92 95Bar/Pla [Gases_j_TJW_2.xls] * * Note: all values are zero by definition * +-------------------------------------------------------------------- * solid solutions * +-------------------------------------------------------------------- * references * +-------------------------------------------------------------------- * DTN sources: * Supporting spreadsheets for data0.ypf.R2: * MO0701SPAPTZER.001 * SN0302T0510102.002 * data0.ymp.R2: MO0302SPATHDYN.000 * data0.ymp.R4: SN0410T0510404.002 * Supporting spreadsheets for data0.ymp.R4: SN0410T0510404.001 * * 98Alb/Riz * Albright, JG; Rizzo, P; Rard, JA, 1998. 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Activity and Osmotic Coefficients for Strong Electrolytes with One or * Both Ions Univalent." Journal of Physical Chemistry. 77, p. 2300. * * 78Pit/Pet * Pitzer, KS; Peterson, J.R., and Silvester, L.F., 1978. "Thermodynamics * of electrolytes. IX. Rare earths chlorides, nitrates, and perchlorates." * Journal of Physical Chemistry. Vol. 7, No. 1, p. 45-56. * * 91Pit * Pitzer, K. S. 1991. "Ion Interaction Approach: Theory and Data * Correlation." Pages 75-153 of Activity Coefficients in Electrolyte * Solutions. 2nd Edition. Pitzer, K. S., ed. Boca Raton, Florida: * CRC Press. TIC: 251799. * * 98Ply/Zha * Plyasunova, N.V., Zhang, Y., and Muhammed, M., 1998. Critical evaluation * of thermodynamics of complex formation of metal ions in aqueous solutions. * IV. Hydrolysis and hydroxo-complexes of Ni2+ at 298.15 K, Hydrometallurgy, * 48, p. 43-63. * * 97Rai/Fel * Rai, D., Felmy, A.R., Sterner, S.M., Moore, D.A., Mason, M.J., and * Novak, C.F., 1997. 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"Thermodynamic model for the solubility * of Cr(OH)3(am) in concentrated NaOH and NaOH-NaNO3 solutions, J. Solution * Chem., 31(5), 343-367. * * 03Rai/Hes * Rai, D.; Hess, N.J.; Xia, Y.; Rao, L.; Cho, H.; Moore, R.C.; Van Loon, R.R., * 2002. "Comprehensive thermodynamic model applicable to highly acidic to * basic conditions for isosaccharinate reactions with Ca(II) and Np(IV), * J. Solution Chem., 32(8), 343-367. * * 04rar/wij * Rard, J.A.; Wijesinghe, A.M.; and Wolery, T.J. 2004. "Review of the * Thermodynamic Properties of Mg(NO{subscript 3}){subscript 2}(aq) and * Their Representation with the Standard and Extended Ion-Interaction * (Pitzer) Models at 298.15 K." Journal of Chemical Engineering Data, * 49, (5), 1127-1140. [Washington, D.C.]: American Chemical Society. * TIC: 257020. * * 92Roy/Vog * Roy, R.N., Vogel, K.M., Good, C.E., Davis, W.B., Roy, L.N., * Johnson, D.A., Felmy, A.R., Pitzer, K.S., 1992. 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"Correlation * of Thermodynamic Data for Aqueous Electrolyte Solutions to Very High Ionic * Strength Using INSIGHT: Vapor Saturated Water Activity in the System * CaCl{subscript 2}-H {subscript 2}O to 250°C and Solid Saturation." * International Journal of Thermophysics, 19, (3), 761-770. [New York, * New York]: Plenum Publishing. TIC: 253387. * * 94Tor/Cas * Torrero, M.E.; Casas, I.; de Pablo, J.; Sandino, M.C.A.; and Grambow, B. * 1994. "A Comparison Between Unirradiated UO{subscript 2}(s) and Schoepite * Solubilities in 1 M NaCl Medium." Radiochimica Acta, 66/67, 29-35. * München, Germany: R. Oldenbourg Verlag. TIC: 255835. * * 05wij/rar * Wijesinghe, A.M. and Rard, J.A. 2005. "Conversion and Optimization of the * Parameters from an Extended Form of the Ion-Interaction Model for * Ca(NO{subscript 3}){subscript 2}(aq) and NaNO{subscript 3}(aq) to Those * of the Standard Pitzer Model, and an Assessment of the Accuracy of the * Parameter Temperature Representations." Journal of Chemical Thermodynamics, * 37, 1196-1218. [New York, New York]: Elsevier. TIC: 258288. * * 68 wol/mac * Wollast, R.; Mackenzie, F.T.; and Bricker, O.P. 1968. "Experimental * Precipitation and Genesis of Sepiolite at Earth-Surface Conditions." * American Mineralogist, 53, 1645-1662. [Washington, D.C.: Mineralogical * Society of America]. TIC: 253980 * * stop. * +-------------------------------------------------------------------- * Miscellaneous Notes * * * endit. * * +-------------------------------------------------------------------- *