The Geochemist's Workbench thermodynamic data

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 an editor such as Notepad.

The table below points to datasets distributed with the GWB software. Datasets may be available from other sources, as cited at the bottom of this page.

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.dat
An expanded variant of the LLNL database containing many organic species and radionuclides. Some people feel this database is less internally consistent than thermo.dat, especially with respect to aluminum and sulfur species.	thermo.com.V8.R6+.dat
The thermodynamic dataset from the USGS's PhreeqC program, formatted for the GWB applications.	thermo_phreeqc.dat
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.dat
Thermo data from the USGS's Wateq4F software.	thermo_wateq4f.dat
Log Ks and virial coefficients for evaluating the Harvie-Møller-Weare activity model (the "Pitzer equations")	thermo_hmw.dat
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.dat
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.dat, FeOH+.dat
The Dzombak and Morel model, as implemented in Visual Minteq.	FeOH_minteq.dat
Coefficients for calculating electrical conductivity, from Standard Methods.	conductivity.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 Waste Isolation Research Division of the Japan Nuclear Cycle Development Insititute (JNC).

Datasets from the Chess project at Ecole des Mines de Paris. A dataset in GWB format from the “Common Thermodynamic Database Project”, compiled by the authors of the Chess software package at the Ecole des Mines de Paris, is available for download from the Chess website.

The GWB user community may be queried for alternative datasets compiled for special purposes, or for thermodynamic data to add to existing databases.