Your browser does not fully support modern features. Please upgrade for a smoother experience.
Submitted Successfully!
Thank you for your contribution! You can also upload a video entry or images related to this topic. For video creation, please contact our Academic Video Service.
Version Summary Created by Modification Content Size Created at Operation
1 handwiki Camila Xu -- 1070 2022-10-26 01:43:33

Video Upload Options

We provide professional Academic Video Service to translate complex research into visually appealing presentations. Would you like to try it?
Cite
If you have any further questions, please contact Encyclopedia Editorial Office.
HandWiki. Geochemical Modeling. Encyclopedia. Available online: https://encyclopedia.pub/entry/31438 (accessed on 17 October 2026).
HandWiki. Geochemical Modeling. Encyclopedia. Available at: https://encyclopedia.pub/entry/31438. Accessed October 17, 2026.
HandWiki. "Geochemical Modeling" Encyclopedia, https://encyclopedia.pub/entry/31438 (accessed October 17, 2026).
HandWiki. (2022, October 26). Geochemical Modeling. In Encyclopedia. https://encyclopedia.pub/entry/31438
HandWiki. "Geochemical Modeling." Encyclopedia. Web. 26 October, 2022.
Geochemical Modeling
Edit

Geochemical modeling is the practice of using chemical thermodynamics, chemical kinetics, or both, to analyze the chemical reactions that affect geologic systems, commonly with the aid of a computer. It is used in high-temperature geochemistry to simulate reactions occurring deep in the Earth's interior, in magma, for instance, or to model low-temperature reactions in aqueous solutions near the Earth's surface, the subject of this article.

chemical reactions model modeling

References

  1. Zhu, C. and G. Anderson, 2002, Environmental Applications of Geochemical Modeling. Cambridge University Press, 300 pp.
  2. Bethke, C.M., 2008, Geochemical and Biogeochemical Reaction Modeling. Cambridge University Press, 547 pp.
  3. Garrels, R.M. and F.T. Mackenzie, 1967, Origin of the chemical compositions of some springs and lakes. Equilibrium Concepts in Natural Waters, Advances in Chemistry Series 67, American Chemical Society, Washington, DC, pp. 222-242
  4. Helgeson, H.C., 1968, Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions, I. Thermodynamic relations. Geochemica et Cosmochimica Acta 32, 853-877
  5. Helgeson, H.C., R.M. Garrels and F.T. Mackenzie, 1969, Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions, II. Applications. Geochemica et Cosmochimica Acta 33, 455-481
  6. Zhu, C., 2009, Geochemical Modeling of Reaction Paths and Geochemical Reaction Networks. In E.H. Oelkers and J. Schott(eds.), 2009, Thermodynamics and Kinetics of Water-Rock Interaction. Reviews in Mineralogy and Geochemistry 70, 533-569
  7. Brady, P.V. and C.M. Bethke, 2000, Beyond the Kd approach. Ground Water 38, 321-322
  8. Anderson, G.M. 2009, Thermodynamics of Natural Systems. Cambridge University Press, 664 pp.
  9. Bethke, C.M., ChemPlugin User's Guide Release 15. Aqueous Solutions LLC, Champaign, IL USA https://www.chemplugin.gwb.com/documentation.php
  10. Dethlefsen, Frank; Haase, Christoph; Ebert, Markus; Dahmke, Andreas (2011-01-01). "Effects of the variances of input parameters on water-mineral interactions during CO2 sequestration modeling". Energy Procedia. 10th International Conference on Greenhouse Gas Control Technologies 4: 3770–3777. doi:10.1016/j.egypro.2011.02.311.  https://dx.doi.org/10.1016%2Fj.egypro.2011.02.311
  11. Haase, Christoph; Dethlefsen, Frank; Ebert, Markus; Dahmke, Andreas (2013-06-01). "Uncertainty in geochemical modelling of CO2 and calcite dissolution in NaCl solutions due to different modelling codes and thermodynamic databases". Applied Geochemistry 33: 306–317. doi:10.1016/j.apgeochem.2013.03.001.  https://dx.doi.org/10.1016%2Fj.apgeochem.2013.03.001
  12. Haase, Christoph; Ebert, Markus; Dethlefsen, Frank (2016-04-01). "Uncertainties of geochemical codes and thermodynamic databases for predicting the impact of carbon dioxide on geologic formations". Applied Geochemistry 67: 81–92. doi:10.1016/j.apgeochem.2016.01.008.  https://dx.doi.org/10.1016%2Fj.apgeochem.2016.01.008
  13. Muller, B., 2004, CHEMEQL V3.0, A program to calculate chemical speciation equilibria, titrations, dissolution, precipitation, adsorption, kinetics, pX-pY diagrams, solubility diagrams. Limnological Research Center EAWAG/ETH, Kastanienbaum, Switzerland
  14. van der Lee, J., and L. De Windt, 2000, CHESS, another speciation and complexation computer code. Technical Report no. LHM/RD/93/39, Ecole des Mines de Paris, Fontainebleau
  15. Reed, M.H., 1982, Calculation of multicomponent chemical equilibria and reaction processes in systems involving minerals, gases, and aqueous phase. Geochimica et Cosmochemica Acta 46, 513-528.
  16. Steefel, C.I. and A.C. Lasaga, 1994, A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with application to reactive flow in single phase hydrothermal systems. American Journal of Science 294, 529-592
  17. 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.
  18. Wolery, T.J., 1992a, EQ3/EQ6, a software package for geochemical modeling of aqueous systems, package overview and installation guide (version 7.0). Lawrence Livermore National Laboratory Report UCRL-MA-110662(1).
  19. Shaff, J.E., B.A. Schultz, E.J. Craft, R.T. Clark, and L.V. Kochian, 2010, GEOCHEM-EZ: a chemical speciation program with greater power and flexibility. Plant Soil 330(1), 207-214
  20. Bethke, C.M., B. Farrell, and M. Sharifi, 2021, The Geochemist's Workbench Release 15 (five volumes). Aqueous Solutions LLC, Champaign, IL USA
  21. Kulik, D.A., 2002, Gibbs energy minimization approach to model sorption equilibria at the mineral-water interface: Thermodynamic relations for multi-site surface complexation. American Journal of Science 302, 227-279
  22. Cheng, H.P. and G.T. Yeh, 1998, Development of a three-dimensional model of subsurface flow, heat transfer, and reactive chemical transport: 3DHYDROGEOCHEM. Journal of Contaminant Hydrology 34, 47-83
  23. Westall, J.C., J.L. Zachary and F.F.M. Morel, 1976, MINEQL, a computer program for the calculation of chemical equilibrium composition of aqueous systems. Technical Note 18, R.M. Parsons Laboratory, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA.
  24. Scherer, W.D. and D.C. McAvoy, 1994, MINEQL+, A Chemical Equilibrium Program for Personal Computers, User's Manual, version 3.0. Environmental Research Software, Inc., Hallowell, ME.
  25. Allison, J.D., D.S. Brown and K.J. Novo-Gradac, 1991, MINTEQA2/ PRODEFA2, a geochemical assessment model for environmental systems, version 3.0 user's manual. US Environmental Protectiona Agency Report EPA/600/3-91/021.
  26. Parkhurst, D.L., 1995, User's Guide to PHREEQC, a computer model for speciation, reaction-path, advective-transport and inverse geochemical calculations. US Geological Survey Water-Resources Investigations Report 95-4227.
  27. Parkhurst, D.L. and C.A.J. Appelo, 1999, User's Guide to PHREEQC (version 2), a computer program for speciation, batch-reaction, one-dimensional transport and inverse geochemical calculations. US Geological Survey Water-Resources Investigations Report 99-4259.
  28. Leal, A.M.M., Kulik, D.A., Smith, W.R. and Saar, M.O., 2017, An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling. Pure and Applied Chemistry. 89 (5), 145–166.
  29. Perkins, E.H., 1992, Integration of intensive variable diagrams and fluid phase equilibria with SOLMINEQ.88 pc/shell. In Y.K. Kharaka and A.S. Maest (eds.), Water-Rock Interaction, Balkema, Rotterdam, p. 1079-1081.
  30. Xu, T., E.L. Sonnenthal, N. Spycher and K. Pruess, 2004, TOUGHREACT user's guide: A simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media. Report LBNL-55460, Lawrence Berkeley National Laboratory, Berkeley, California.
  31. hem.bredband.net/b108693/-VisualMINTEQ_references.pdf
  32. Ball, J.W. and D.K. Nordstrom, 1991, User's manual for WATEQ4F, with revised thermodynamic data base and test cases for calculating speciation of major, trace, and redox elements in natural waters. US Geological Survey Open File Report 91-183.
  33. Tipping E., 1994, WHAM - a chemical equilibrium model and computer code for waters, sediments and soils incorporating a discrete site/electrostatic model of ion-binding by humic substances. Computers and Geosciences 20, 973-1023.
  34. "Water Resources Geochemical Software". https://water.usgs.gov/software/lists/geochemical. 
More
Upload a video for this entry
Information
Subjects: Others
Contributor MDPI registered users' name will be linked to their SciProfiles pages. To register with us, please refer to https://encyclopedia.pub/register :
View Times: 1.8K
Entry Collection: HandWiki
Revision: 1 time (View History)
Update Date: 26 Oct 2022
Notice
You are not a member of the advisory board for this topic. If you want to update advisory board member profile, please contact office@encyclopedia.pub.
OK
Confirm
Only members of the Encyclopedia advisory board for this topic are allowed to note entries. Would you like to become an advisory board member of the Encyclopedia?
Yes
No
${ textCharacter }/${ maxCharacter }
Submit
Cancel
There is no comment~
${ textCharacter }/${ maxCharacter }
Submit
Cancel
${ selectedItem.replyTextCharacter }/${ selectedItem.replyMaxCharacter }
Submit
Cancel
Confirm
Are you sure to Delete?
Yes No
Academic Video Service