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 2023 release. The older formats work with earlier releases. Additional datasets may be available from other sources, as cited at the bottom of this page.

Are you a database author? We can help you publish your database in GWB format. See our database publication page for more details.

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.
[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_2023a_GWB.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., as extended to include phosphate and zeolite minerals. thermo_cemdata.tdat

Surface reactions

Surface complexation (two-layer) model of ion sorption to hydrous ferric oxide, from Dzombak and Morel. The second of the three datasets includes some binding coefficients estimated by correlation; the third dataset is the model's implementation in Visual Minteq. FeOH.sdat
[GWB12 format],
[GWB12 format],
[GWB12 format]
Surface complexation (two-layer) model of ion sorption onto goethite (FeOOH), from Mathur and Dzombak. The second of the three datasets includes some binding coefficients estimated by correlation; the third dataset is the model's implementation in Visual Minteq. Goethite.sdat,
Surface complexation (two-layer) model of ion sorption onto gibbsite [Al(OH)3], from Karamalidis and Dzombak. The second of the three datasets includes some binding coefficients estimated by correlation; the third dataset is the model's implementation in Visual Minteq. Gibbsite.sdat,
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,
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,
CD-MUSIC surface datasets for the goethite-NaNO3-cupric copper and the goethite-NaClO4-phosphate systems, from Tadanier and Eick (2002). Goethite_Cu.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],
[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
A large database of water analyses compiled for public use by the National Energy Technology Laboratory, formatted for use with GSS. NEWTS Database

Other sources of thermodynamic datasets

  • You can use TEdit from GWB 2023 to transform any thermo database in PhreeqC format into thermo and surface datasets ready to use with the GWB 2023 apps. Simply drag a PhreeqC dataset into TEdit and follow the prompts to generate .tdat and .sdat files.
  • Similarly, TEdit can import EQ3/EQ6 databases, or write out any GWB database for use with EQ3/EQ6.
  • 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,
  • Benjamin Tutolo and Adedapo Awolayo have written a Python program PyGCC capable of creating thermo databases for the GWB under arbitrary temperature and pressure conditions. The code is intended to integrate the capabilities of DBCreate, SUPCRT92, and DEW into an easy-to-use package.
  • The GWB user community may be queried for alternative datasets compiled for special purposes, or for thermodynamic data to add to existing databases.