Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: Fhy Model type: cd-music hiemstra-vanriemsdijk Surface potential: n/a Surface capacitance: 1.15 0.90 (Specify values of C1 and C2 in F/m2) Thermo dataset: thermo_minteq.tdat * * Data from a PHREEQC format dataset, downloaded from * http://www.phreeplot.org/ppihtml/cdmusic_hiemstra.dat.html * * This database is based on some of the published work of Hiemstra, van Riemsdijk and co-workers. It contains * data for sorption of ions on ferrihydite according to CD-MUSIC model. * * All reactions are written in terms of destruction reactions. The values of * logKs, deltaz0, deltaz1, and deltaz2 are negated from their corresponding literature values. * * GWB releases 14.0 and later support bidentate and polydentate reactions according to * the stoichiometric, Davis-Leckie, Hiemstra-Van Riemsdijk, and Appelo-Postma conventions. * Refer to section "Polydentate sorption" in the GWB Essentials Guide. * * GWB releases 14.0 and later accept site density values in units of either "mol/mol mineral" * or "sites/nm2". -end- 3 basis species >(f)Fe3O-0.5 charge= -.5 mole wt.= 183.5404 g 2 elements in species 3.000 Fe 1.000 O >(f)FeOH-0.5 charge= -.5 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O >(f-c)FeOH-0.5 charge= -.5 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O -end- 1 sorbing minerals Ferrihydrite surface area= 650.0000 m2/g 3 sorption sites >(f)Fe3O-0.5 site density= 1.2000 sites/nm2 >(f)FeOH-0.5 site density= 2.5000 sites/nm2 >(f-c)FeOH-0.5 site density= 3.5000 sites/nm2 -end- 24 surface species >(f)Fe3OH+0.5 charge= .5 mole wt.= 184.5483 g deltaz0= -1 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >(f)Fe3O-0.5 1.000 H+ log K a= -8.0600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)Fe3ONa+0.5 charge= .5 mole wt.= 206.5302 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(f)Fe3O-0.5 1.000 Na+ log K a= .6000 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)Fe3OHNO3-0.5 charge= -.5 mole wt.= 246.5532 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)Fe3O-0.5 1.000 NO3- 1.000 H+ log K a= -7.3800 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)Fe3OHCl-0.5 charge= -.5 mole wt.= 220.0013 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)Fe3O-0.5 1.000 H+ 1.000 Cl- log K a= -7.6100 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)Fe3OHClO4-0.5 charge= -.5 mole wt.= 283.9989 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)Fe3O-0.5 1.000 H+ 1.000 ClO4- log K a= -6.3600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)FeOH2+0.5 charge= .5 mole wt.= 73.8622 g deltaz0= -1 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >(f)FeOH-0.5 1.000 H+ log K a= -8.0600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)FeOHNa+0.5 charge= .5 mole wt.= 95.8441 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(f)FeOH-0.5 1.000 Na+ log K a= .6000 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)FeOH2NO3-0.5 charge= -.5 mole wt.= 135.8671 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)FeOH-0.5 1.000 H+ 1.000 NO3- log K a= -7.3800 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)FeOH2Cl-0.5 charge= -.5 mole wt.= 109.3152 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)FeOH-0.5 1.000 H+ 1.000 Cl- log K a= -7.6100 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f)FeOH2ClO4-0.5 charge= -.5 mole wt.= 173.3128 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f)FeOH-0.5 1.000 H+ 1.000 ClO4- log K a= -6.3600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)FeOH2+0.5 charge= .5 mole wt.= 73.8622 g deltaz0= -1 deltaz1= 0 deltaz2= 0 2 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 H+ log K a= -8.0600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)FeOHNa+0.5 charge= .5 mole wt.= 95.8441 g deltaz0= 0 deltaz1= -1 deltaz2= 0 2 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 Na+ log K a= .6000 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)FeOH2NO3-0.5 charge= -.5 mole wt.= 135.8671 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 H+ 1.000 NO3- log K a= -7.3800 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)FeOH2Cl-0.5 charge= -.5 mole wt.= 109.3152 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 H+ 1.000 Cl- log K a= -7.6100 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)FeOH2ClO4-0.5 charge= -.5 mole wt.= 173.3128 g deltaz0= -1 deltaz1= 1 deltaz2= 0 3 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 H+ 1.000 ClO4- log K a= -6.3600 b= 0.0 * Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. >(f-c)Fe2O2CO- charge= -1 mole wt.= 171.7032 g deltaz0= -.62 deltaz1= .62 deltaz2= 0 4 species in reaction 2.000 >(f-c)FeOH-0.5 2.000 H+ 1.000 CO3-- -2.000 H2O log K a= -21.5000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. >(f)Fe2(OH)2UO2+ charge= 1 mole wt.= 415.7364 g deltaz0= -.9 deltaz1= -1.1 deltaz2= 0 2 species in reaction 2.000 >(f)FeOH-0.5 1.000 UO2++ log K a= -9.0000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe2(OH)2UO2OH charge= 0 mole wt.= 432.7437 g deltaz0= -.9 deltaz1= -.1 deltaz2= 0 4 species in reaction 2.000 >(f)FeOH-0.5 1.000 UO2++ -1.000 H+ 1.000 H2O log K a= -3.3000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe2(OH)2UO2(OH)2- charge= -1 mole wt.= 449.7510 g deltaz0= -.9 deltaz1= .9 deltaz2= 0 4 species in reaction 2.000 >(f)FeOH-0.5 1.000 UO2++ 2.000 H2O -2.000 H+ log K a= 5.3000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe2(OH)2UO2CO3(OH)-2 charge= -2 mole wt.= 492.7529 g deltaz0= -.9 deltaz1= 1.9 deltaz2= 0 5 species in reaction 2.000 >(f)FeOH-0.5 1.000 UO2++ 1.000 H2O -1.000 H+ 1.000 CO3-- log K a= -10.4900 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f-c)Fe(OCO2)UO2(CO3)2-3.5 charge= -3.5 mole wt.= 505.9024 g deltaz0= -.33 deltaz1= 3.33 deltaz2= 0 5 species in reaction 1.000 >(f-c)FeOH-0.5 1.000 UO2++ 3.000 CO3-- 1.000 H+ -1.000 H2O log K a= -36.6300 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe(OCO2)UO2(CO3)2-3.5 charge= -3.5 mole wt.= 505.9024 g deltaz0= -.33 deltaz1= 3.33 deltaz2= 0 5 species in reaction 1.000 >(f)FeOH-0.5 1.000 UO2++ 3.000 CO3-- 1.000 H+ -1.000 H2O log K a= -36.6300 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe2(OH)2(UO2)3(OH)6- charge= -1 mole wt.= 1057.8358 g deltaz0= -.9 deltaz1= .9 deltaz2= 0 4 species in reaction 2.000 >(f)FeOH-0.5 3.000 UO2++ 6.000 H2O -6.000 H+ log K a= 15.8000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html >(f)Fe2(OH)2(UO2)3(OH)3CO3 charge= 0 mole wt.= 1066.8231 g deltaz0= -.9 deltaz1= -.1 deltaz2= 0 5 species in reaction 2.000 >(f)FeOH-0.5 3.000 UO2++ 1.000 CO3-- 3.000 H2O -3.000 H+ log K a= -14.6000 b= 0.0 * Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. * The U sorption is sensitive to the aqueous U database used. * The aqueous model used by Hiemstra et al. here is consistent with the NEA database: * http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html -end-