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A Geochemical code is a computer program using equations to solve the equilibrium problem using chemical thermodynamics. The codes calculate the speciation of aqueous solutions and specified instantaneous reactions or time-dependent reactions.

Solution of equilibrium problem

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The majority of the codes uses the law of mass action for calculating the state of equilibrium[1]. The codes bring along thermodynamic databases, which incorporate equilibrium constants (KEq ) for the specified mineral, aquatic and gaseous reactions.

Another set of codes uses the method of the Gibbs Energy Minimization (GEM) [2][3][4][5]. Geochemical codes including this approach are Gem-Selektor and FactSage (ChemApp). The advantage of this approach is, that the Gibbs Energy is calculated at every temperature-pressure (T-P) condition. A major disadvantage is that i.e. FactSage does not incorporate activity calculation ().

Activity calculation

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The geochemical codes use the ion-dissociation and ion-association models to calculate activity coefficients (i) of aquatic species. Equations calculating activity coefficients following the theory of ion-dissociation are i.e. the Davies [6] and the different types of the Debye-Hückel[7] equation. For example, PHREEQC uses the different activity equations dynamically depending on the available database parameters [8]. The different activity models are restricted to different ranges of ionc strength.

Activity model range of ionic strength validity
Davies < 0.5 ≈ < 0.7
Debye-Hückel < 0.005
Extended Debye-Hückel equation[9] < 0.1
WATEQ Debye-Hückel equation < 1.0
Setchenow equation < 1.0

A different approach calculating activity coefficients following the theory of ion-association is the framework of Pitzer equations. The Pitzer equations include interaction parameters for representing the ionic interactions. The range of validity with respect to ionic strength is much higher compared to the equations following the ion-dissociation theory[10][11]. However, this activity model does not include data for the aquatic species Al and Si. Most of the interaction parameters are only valid at 25°C. Thereby, simulation of reaction processes of feldspars is not possible, which are of high importance for most hydrogeochemical problems.

The Harvie-Möller-Weare model (HMW) is also based on the Pitzer framework[12]. The HMW model incorporates the components Na, K, Mg, Ca, H, Cl, SO4, OH, HCO3-CO3, CO2 and H2O.

The Specific ion interaction theory (SIT theory) uses interaction coefficients to estimate activity coefficients at high concentrations[13][14]. The integration coefficients are derived from equilibrium coefficients. The SIT theory calculates acceptable results up to ionic strength of 3 mol/kgw[15].

The mineral solubility model of Harvie and Weare (1980) is extended to the eight component system, Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O at 25°C to high concentrations. The model is based on the semi-empirical equations of Pitzer(1973) and co-workers for the thermodynamics of aqueous electrolyte solutions. The model is parameterized using many of the available isopiestic, electromotive force, and solubility data available for many of the subsystems. The predictive abilities of the model are demonstrated by comparison to experimental data in systems more complex than those used in parameterization. The essential features of a chemical model for aqueous electrolyte solutions and the relationship between pH and the equilibrium properties of a solution are discussed.

List of geochemical codes

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Code Website Cost Citation Comment
Aqion www.aqion.de free uses PhreeqC to calculate ion balance
CHEAQS Next www.cheaqs.eu
ChemApp http://gtt.mch.rwth-aachen.de/ free light version

http://gtt.mch.rwth-aachen.de/

Petersen & Hack (2007)[16] applied GEM method, can be coupled to OGS
ChemEQL www.eawag.ch/

www.vseit.de/

free Müller (1996)[17]; Müller (2004)[18]
ChemPlugin https://chemplugin.gwb.com/index.php $ 3999 (Perpetual licenses)
CHEPROO http://h2ogeo.upc.edu free Bea et al. (2009)[19]
CHESS http://chess.geosciences.ensmp.fr ? van der Lee & De Windt (2000)[20];

van der Lee & De Windt (2002)[21]

CHILLER ? ? Reed (1982)[22]
CrunchFlow http://www.csteefel.com/ Steefel & Lasaga (1994)[23]; Steefel (2001)[24]; Steefel (2009)[25]; Beismann et al. (2013)[26] developed by C. Steefel
EQ3/EQ6 https://missions.llnl.gov/

http://w.wipp.ws/library/

$ 500 Wolery & Jarek (2003)[27]
FactSage http://www.factsage.com/

http://gtt.mch.rwth-aachen.de/

10813-UM-8.0-00 Bale et al. (2002)[28]
GEM-Selektor http://gems.web.psi.ch/ Kulik et al. (2002)[29]; Kulik et al. (2013)[30]
GEOCHEM-PC Parker et al. (1995)[31]
HCh www.geol.msu.ru/ Shvarov (2008)[32]
HSC Chemistry www.hsc-chemistry.net/ $ 1215 - $ 3037 Smith (1996)[33]; Jeon et al. (2011)[34] contains 24 calculation modules, based on .NET environment
HYDROGEOCHEM www.scisoftware.com/ $ 3000 (version 4.0, 2D)

$ 5000 (version 5.0, 3D)

Gwo & Yeh[35]; Yeh et al. (2012)[36] HYDROGEOCHEM 5.0 simulates fluid flow, thermal transport, hydrologic transport, and biogeochemical kinetic/equilibrium reactions in both saturated and unsaturated media. 
HYTEC www.geosciences.mines-paristech.fr/

http://hr.geosciences.ensmp.fr/

van der Lee et al. (2002)[37]; van der Lee et al. (2003)[38]; Lagneau & van der Lee (2010)Cite error: The opening <ref> tag is malformed or has a bad name (see the help page). coupling of reactive transport code R2D2 and CHESS for geochemical calculations
MINTEQA2/PRODEFA2 www.epa.gov/ free Allison et al. (1991)[39] current version 4.03
MINEQL+5.0 http://www.mineql.com/ $ 635 Westall et al. (1976)[40]; Scherer & McAvoy (1994)[41]
OpenGeoSys http://www.opengeosys.org/ free Kolditz et al. (2012)[42]; Li et al. (2014)[43] coupling of thermo, hydro, mechanical and chemical (THMC) processes
SOLVEQ Reed & Spycher (2001)[44]
SOLTHERM http://pages.uoregon.edu/ Reed & Spycher (1990)[45]
The Geochemist's Workbench https://www.gwb.com/ Bethke (2007)[46] current version 11.0
TOUGHREACT http://esd1.lbl.gov/ Core: $ 5520 (executable, commercial use); detailed pricing see http://esd1.lbl.gov/;

additional charge for EOS modules

Xu et al. (2006)[47] current version: V3.0-OMP, includes parallelization in reactive transport simulations. TOUGHREACT-Pitzer includes the Pitzer aqueous activitiy model
WATEQ4F free
WHAM7 http://www.ceh.ac.uk/ £ 300 (single user licencse) Tipping (1994)[48]
Visual MINTEQ http://vminteq.lwr.kth.se/ free current version 3.1

More information on geochemical codes can be found in Steefel et al. (2015)[49], especially on the codes PHREEQC, HPx, PHT3D, OpenGeoSys (OGS), HYTEC, ORCHESTRA, TOUGHREACT, eSTOMP, HYDROGEOCHEM, CrunchFlow, MIN3P, and PFLOTRAN.

Special Issue in Applied Geochemistry (2015), Volume 55, Pages 1-198 (April 2015)

Geochemical Speciation Codes and Databases

Edited by Dmitrii A Kulik, Wolfgang Hummel, Johannes Lützenkirchen and Grégory Lefèvre

http://www.sciencedirect.com/science/journal/08832927/55

Xu, T., E.L. Sonnenthal, N. Spycher and K. Pruess, 2004

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References

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  24. ^ Steefel, C.I., 2001, GIMRT, Version 1.2: Software for modeling multicomponent, multidimensional reactive transport, User's Guide. Report UCRL-MA-143182, Lawrence Livermore National Laboratory, Livermore, California.
  25. ^ Steefel, C.I. (2009). CrunchFlow - Software for Modeling Multicomponent Reactive Flow and Transport - USER’S MANUAL (PDF) (Technical Report). Earth Sciences Division - Lawrence Berkeley National Laboratory.
  26. ^ Beisman, J. J., J.J.; Maxwell, R.M.; Steefel, C.I.; Sitchler, A.; Molins, S. (2013). "High-resolution reactive transport: A coupled parallel hydrogeochemical model". American Geophysical Union, Fall Meeting 2013. Retrieved 2016-06-15.
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  30. ^ Kulik, Dmitrii A.; Wagner, Thomas; Dmytrieva, Svitlana V.; Kosakowski, Georg; Hingerl, Ferdinand F.; Chudnenko, Konstantin V.; Berner, Urs R. (2012-08-24). "GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes". Computational Geosciences. 17 (1): 1–24. doi:10.1007/s10596-012-9310-6. ISSN 1420-0597.
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  36. ^ Yeh, G.-T.; Tripathi, V.S. (2012). "HYDROGEOCHEM: A coupled model of variably saturated flow thermal transport, and reactive biogeochemical Transport". In Zhang, F.; Yeh, G.-T.; Parker, J. C. (eds.). Groundwater Reactive Transport Models. Bentham Books. pp. 3–41. ISBN 978-1-60805-306-3.
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  42. ^ Kolditz, O.; Bauer, S.; Bilke, L.; Böttcher, N.; Delfs, J. O.; Fischer, T.; Görke, U. J.; Kalbacher, T.; Kosakowski, G. (2012-02-01). "OpenGeoSys: an open-source initiative for numerical simulation of thermo-hydro-mechanical/chemical (THM/C) processes in porous media". Environmental Earth Sciences. 67 (2): 589–599. doi:10.1007/s12665-012-1546-x. ISSN 1866-6280.
  43. ^ Li, Dedong; Bauer, Sebastian; Benisch, Katharina; Graupner, Bastian; Beyer, Christof (2013-09-26). "OpenGeoSys-ChemApp: a coupled simulator for reactive transport in multiphase systems and application to CO2 storage formation in Northern Germany". Acta Geotechnica. 9 (1): 67–79. doi:10.1007/s11440-013-0234-7. ISSN 1861-1125.
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