Thermodynamic datasets

You can download from this page datasets of chemical properties that can be read directly into the GWB applications, as well as ChemPlugin™. Each dataset is in text format and can be viewed with TEdit, or a text editor such as Notepad.

The tables below point to datasets distributed with the GWB software. The current format is compatible with the GWB 2021 release. The older formats work with earlier releases. Datasets may be available from other sources, as cited at the bottom of this page.

Aqueous, mineral and gas reactions

The LLNL thermo database. This is the default dataset of thermodynamic data for the GWB applications, including log Ks for hundreds of reactions involving aqueous species, minerals, and gases; also coefficients for evaluating activity coefficients by the B-dot equation. thermo.tdat
[or GWB12 format]
An expanded variant of the LLNL database containing many organic species and radionuclides. Some people feel this database is less internally consistent than thermo.tdat, especially with respect to aluminum and sulfur species. thermo.com.V8.R6+.tdat
[or GWB12 format]
The thermodynamic dataset from Release 2.8 of the USGS's PhreeqC program, formatted for the GWB applications. (You can use TEdit to convert more recent PhreeqC databases to GWB format.) thermo_phreeqc.tdat
[or GWB12 format]
Visual Minteq's thermodynamic database, formatted for the GWB courtesy of Jon Petter Gustafsson. Updated versions may be available from his website. thermo_minteq.tdat
[or GWB12 format]
Thermo data from the USGS's Wateq4F software. thermo_wateq4f.tdat
[or GWB12 format]
Log Ks and virial coefficients for evaluating the Harvie-Møller-Weare activity model (a formalism of the “Pitzer equations”) at 25°C thermo_hmw.tdat
[or GWB12 format]
The Harvie-Møller-Weare activity model, as implemented in the USGS program PHRQPITZ. The dataset includes borate species and limited provision for temperature dependence. thermo_phrqpitz.tdat
[or GWB12 format]
The Yucca Mountain Project dataset, invoking the Harvie-Møller-Weare activity formalism of the “Pitzer equations” thermo_ymp.R2.tdat
[or GWB12 format]
The THEREDA project's database incorporating high-temperature “Pitzer” activity coefficients thereda_2020_gwb_jan19.tdat
[Release Notes]
The Thermochimie project's database invoking the SIT activity model thermo_sit.tdat
The Nuclear Energy Agency’s thermochemical database using the SIT method thermo_nea.tdat
The FREZCHEM “Pitzer” database valid to very low (sub-zero C) temperature, as set out by Toner and Sletten thermo_frezchem.tdat
COLDCHEM low-temperature (sub-zero C) “Pitzer” database, from Toner and Catling thermo_coldchem.tdat
The Cemdata18 thermodynamic database for hydrated Portland cements and alkali-activated materials, from Lothenbach et al. thermo_cemdata.tdat

Surface reactions

Surface complexation (two-layer) model of ion sorption to hydrous ferric oxide, from Dzombak and Morel. The latter of the two datasets includes some binding coefficients estimated by correlation. FeOH.sdat
[GWB12 format],
FeOH+.sdat
[GWB12 format]
The Dzombak and Morel model, as implemented in Visual Minteq. FeOH_minteq.sdat
[GWB12 format]
Surface datasets demonstrating application of the triple-layer model for the goethite-NaCl and goethite-NaClO4 systems, from Sahai and Sverjensky (1997). Goethite_NaCl.sdat,
Goethite_NaClO4.sdat
Surface dataset applying the triple-layer model to the goethite-selenite-selenate system, from Hayes, Papelis and Leckie (1988). Goethite_Se.sdat
CD-MUSIC surface datasets for ferrihydrite and goethite, derived from PhreeqC format datasets. Ferrihydrite_cdmusic.sdat,
Goethite_cdmusic.sdat
CD-MUSIC surface datasets for the goethite-NaNO3-cupric copper and the goethite-NaClO4-phosphate systems, from Tadanier and Eick (2002). Goethite_Cu.sdat,
Goethite_P.sdat
Example of a surface dataset containing ion-exchange reactions, showing arbitrary selectivity coefficients. IonEx.sdat
[GWB12 format]
Example dataset holding Langmuir sorption isotherms with arbitrary equilibrium constants. Langmuir.sdat
[GWB12 format]
Surface datasets describing sorption according to distribution coefficients (the Kd approach) and Freundlich isotherms, using arbitrary coefficients. Kd.sdat
[GWB12 format],
Freundlich.sdat
[GWB12 format]

Ancillary datasets

Coefficients for calculating electrical conductivity by the USGS method: McCleskey et al. (2012). conductivity-USGS.dat
Coefficients for calculating electrical conductivity by the APHA method, from Standard Methods. conductivity-APHA.dat
Isotope fractionation factors for 2H, 18O, 13C, and 34S, as functions of temperature. isotope.dat
Drinking water quality regulations from the US EPA's website. WaterQualityRegs.dat

Other sources of thermodynamic datasets

  • You can use TEdit from GWB 2021 to transform any thermo database in PhreeqC format into thermo and surface datasets ready to use with the GWB 2021 apps. Simply drag a PhreeqC dataset into TEdit and save the windows that open as .tdat and .sdat files.
  • A variety of “Pitzer” datasets in the GWB format are available from THEREDA, the Thermodynamic Reference Database project in Germany. Each package comes with ready-to-use parameter files and benchmark documents.
  • RES3T, the Rossendorf Expert System for Surface and Sorption Thermodynamics, is a digitized thermodynamic sorption database available from Helmholtz Zentrum Dresden Rossendorf.
  • THERMODDEM, a thermodynamic database for modeling the alteration of waste minerals, is available from BRGM, the French Geological Survey.
  • Datasets in the GWB format compiled for modeling radionuclide migration are available from the Radionuclide Migration Research Group of the Japan Atomic Energy Agency (JAEA), formerly the JNC.
  • James Cleverley and Evgeniy Bastrakov created a program K2GWB that builds GWB-formatted thermo datasets from the UNITHERM system at arbitrary temperatures and pressures in the ranges 0–1000 °C and 1–5000 bar. See Computers and Geosciences 31, pp. 756–767.
  • Jeffrey Dick has written an R package logKcalc that reads reactions from GWB datasets and recalculates the data at temperatures and pressures of interest using the OBIGT database in CHNOSZ.
  • Xiang-Zhao Kong, Benjamin Tutolo and Martin Saar wrote a program DBCreate that produces GWB thermo datasets from the SUPCRT92 package for calculating thermodynamic properties of aqueous species, minerals, and gases. See Computers and Geosciences, dx.doi.org/10.1016/j.cageo.2012.08.004.
  • The GWB user community may be queried for alternative datasets compiled for special purposes, or for thermodynamic data to add to existing databases.