Geochemical Modeling - Chemical Speciation
A) LMA (Law of Mass Action) Based Codes
- EQ3/6 - licencing procedure from LLNL - US$ 500 for non-US academic institutions.
Additionally, you can inform yourself about some useful tools for performing pH-, Eh-, or concentration scans with EQ3/6 and download them. There is also a collection of tips and remarks available.
- PHREEQC home page at U.S.G.S., which gives also details of various code development lines, GUIs, and couplings to other software. The most recent version is 2.17. As the manual is rather outdated one must also check the "Release Notes" file for all extensions introduced sicne 2000. There is a form-based user-interface, WEB-PHREEQ for remote calculations (Department of Geosciences, North Dakota State University). Vincent Post maintains PHREEQC for Windows, a 32 bit Windows version of the geochemical model PHREEQC-2. There is also a separate graphical interface to PHREEQC, PHREEQCI from U.S.G.S.
- MINTEQA2 from the U.S. EPA, current version is 4.03 of May 2006.
New: Visual Minteq from KTH Stockholm, current version is 2.53 of October 2007.
and MINTEQA2 for Windows from Allison Geoscience Consultants, Inc.
- CHEPROO - CHEmical PRocesses Object-Oriented is a tool to be coupled with transport codes, it is maintained by UPC in Barcelona
- CHEAQS Pro by Wilko Verweij (NL)
- CHESS allows to simulate the equilibrium state of complex solutions including minerals, colloids, organics and gases. It comes with Java-based GUI (JCHESS) and graphing tool (JPLOT). Maintained in the past by Jan van der Lee, at present not accessible. Cost: 2900 Euro (Console Mode Version of CHESS is available for free for Linux users).
- ECOSAT by Meindert Keizer (NL), version 4.8 includes extensive sorption module and 1-dimensional transport. Cost: 250 Euro ex sales taxes.
- Geochemist's Workbench® from the University of Illinois at Urbana-Champaign. Cost: 800 USD for the essential package and 3500 USD for the standard package (including reaction paths).
- HSC Chemistry® from Outotec Research Oy / Finland. Cost: 1190 Euro.
- JESS by Peter M May (Murdoch University, Australia) and Kevin Murray (Insight Modelling Services, Garsfontein East, South Africa)
- MINEQL+ Win95-GUI interface to MINEQL-successor from W.Schecher (ERS - Environmental Research Software, Hallowell, ME). Cost: 650 USD.
There is also an older DOS version available for free.
- WATEQ4F home page at U.S.G.S.
B) GFEM (Gibbs Free Energy Minimization) Based Codes
- CHEMSAGE© from GTT Aachen / Germany. Cost: 2495 USD.
- FACT Facility for the Analysis of Chemical Thermodynamics, by the Centre for Research in Computational Thermochemistry (CRCT) at the University Montréal, closely cooperating with GTT
- GEMS-PSI by D.Kulik at PSI / Switzerland
- HCh package for geochemical modelling from Geoscience Australia, Cost: 961.40 AUD