Thermodynamic datasets

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

The first table below points to datasets used in the GWB Online Academy that are not installed with the software. The current format is compatible with GWB12 and later. The second table lists a variety of datasets that come installed with the software. Others may be available from other sources, as cited at the bottom of this page.

The LLNL thermo database, modified to allow decoupling of the Mn(III) and Mn(IV) redox states. thermo_ladder.tdat
The LLNL thermo database, with a coupling reaction for benzene taken from thermo+benzene.tdat
The LLNL thermo database, with entries representing the ferrous oxide component in clay minerals and an iron sulfide mineral. thermo_microbes.tdat
The LLNL thermo database, with a coupling reaction for lactate taken from thermo+Lactate.tdat
Datasets for Pb sorption according to Kd (linear distribution coefficient) and Freundlich isotherms. Pb-Kd.sdat, Pb-Freundlich.sdat
A dataset for benzene sorption according to the Kd approach. Benzene_Kd.sdat

Thermodynamic datasets installed with the software

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
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.
The thermodynamic dataset from the USGS's PhreeqC program, formatted for the GWB applications. thermo_phreeqc.tdat
Visual Minteq's thermodynamic database, formatted for the GWB courtesy of Jon Petter Gustafsson. Updated versions of the database may be available from his website. thermo_minteq.tdat
Thermo data from the USGS's Wateq4F software. thermo_wateq4f.tdat
Log Ks and virial coefficients for evaluating the Harvie-Møller-Weare activity model (a formalism of the "Pitzer equations") thermo_hmw.tdat
The Yucca Mountain Project dataset, invoking the Harvie-Møller-Weare activity formalism of the "Pitzer equations" thermo_ymp.R2.tdat
The Harvie-Møller-Weare activity model, as implemented in the USGS program PHRQPITZ. The dataset includes borate species and some provision for temperature dependence. thermo_phrqpitz.tdat
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 coefficents estimated by correlation. FeOH.sdat, FeOH+.sdat
The Dzombak and Morel model, as implemented in Visual Minteq. FeOH_minteq.sdat
Coefficients for calculating electrical conductivity by the USGS method: McCleskey et al., GCA v. 77, p. 369–382, 2012. conductivity-USGS.dat
Coefficients for calculating electrical conductivity by the APHA method, from Standard Methods. conductivity-APHA.dat
Isotope fractionation factors for 2-H, 18-O, 13-C, 34-S as functions of temperature. isotope.dat
Drinking water quality regulations from the US EPA's website. WaterQualityRegs.dat

Other sources of thermodynamic datasets

  • 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.
  • THERMODDEM, a thermodynamic database for modeling the alteration of waste minerals, is available from BRGM, the French Geological Survey.
  • 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.
  • 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.
  • 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,
  • RES³T, the Rossendorf Expert System for Surface and Sorption Thermodynamics, is a digitized thermodynamic sorption database available from Helmholtz Zentrum Dresden Rossendorf.
  • The GWB user community may be queried for alternative datasets compiled for special purposes, or for thermodynamic data to add to existing databases.