The Geochemist's Workbench Explained

The Geochemist's Workbench
Latest Release Version:15.0
Developer:Aqueous Solutions LLC
Genre:Geochemical modeling, Reactive transport modeling software

The Geochemist's Workbench (GWB) is an integrated set of interactive software tools for solving a range of problems in aqueous chemistry. The graphical user interface simplifies the use of the geochemical code.

History

The GWB package was originally developed at the Department of Geology of the University of Illinois at Urbana-Champaign over a period of more than twenty years,[1] under the sponsorship initially of a consortium of companies and government laboratories, and later through license fees paid by a community of users.[2] [3] In 2011, the GWB development team moved to the Research Park at the University of Illinois, and subsequently off campus in Champaign, IL, where they operate as an independent company named Aqueous Solutions LLC. Since its release, many thousands of licensed copies have been installed in more than 90 countries.[4] In 2014, a free Student Edition of the software was released,[5] and was later expanded in 2021 to a Community Edition free to all aqueous chemists.[6]

An early version of the software was one of the first applications of parallel vector computing, the predecessor to today's multi-core processors, to geological research.[7] The current release is multithreaded, and as such retains features of the early parallel vector architecture.[8]

Overview

The GWB is an integrated geochemical modeling package used for balancing chemical reactions, calculating stability diagrams and the equilibrium states of natural waters, tracing reaction processes, modeling reactive transport, plotting the results of these calculations, and storing the related data. The Workbench, designed for personal computers running Microsoft Windows, is distributed commercially in three packages: GWB Professional, Standard, and Essentials, as well as in the free GWB Community Edition.

GWB reads datasets of thermodynamic equilibrium constants (most commonly compiled from 0 to 300 °C along the steam saturation curve) with which it can calculate chemical equilibria. Thermodynamic datasets from other popular programs like PHREEQC,[9] [10] PHRQPITZ,[11] WATEQ4F,[12] and Visual MINTEQ[13] have been formatted for the GWB, enabling comparison and validation of the different codes.[14] The programs K2GWB,[15] DBCreate,[16] and logKcalc[17] were written to generate thermodynamic data for GWB under pressures and temperatures beyond the limits of the default datasets. The GWB can couple chemical reaction with hydrologic transport to produce simulations known as reactive transport models. GWB can calculate flow fields dynamically, or import flow fields as numeric data or calculated directly from the USGS hydrologic flow code MODFLOW.

Uses in science and industry

Geochemists working in the field, office, lab, or classroom store their analyses, calculate the distribution of chemical mass, create plots and diagrams, evaluate their experiments, and solve real-world problems.

The software is used by environmental chemists, engineers, microbiologists, and remediators to gain quantitative understanding of the chemical and microbiological reactions which control the fate and mobility of contaminants in the biosphere. With this knowledge, they can develop predictive models of contaminant fate and transport, and test the effectiveness of costly remediation schemes before implementing them in the field.

Within the energy industry, petroleum engineers, mining geologists, environmental geochemists and geothermal energy developers use the software to search for resources, optimize recovery, and manage wastes, all while using safe and environmentally friendly practices. Geoscientists manage the side effects of energy production in carbon sequestration projects and in the design of nuclear waste repositories.

Uses in education

Hundreds of scholarly articles cite or use GWB[18] and several textbooks apply the software to solve common problems in environmental protection and remediation, the petroleum industry, and economic geology.[19] [20] [21]

Geochemistry students can save time performing routine but tedious tasks that are easily accomplished with the software. Instead of balancing chemical reactions and constructing Eh-pH diagrams by hand, for example, students can spend time exploring advanced topics like multi-component equilibrium, kinetic theory, or reactive transport.[20] A free download of The Geochemist's Workbench Community Edition is available from the developer's website.

Other geochemical modeling programs in common use

See also

External links

Notes and References

  1. Bethke, C.M., B. Farrell, and M. Sharifi, 2021, The Geochemist’s Workbench® Release 15 (five volumes). https://www.gwb.com/documentation.php
  2. Lee, L. and M. Goldhaber, 2011, The Geochemist's Workbench Computer Program. http://crustal.usgs.gov/projects/aqueous_geochemistry/geochemists_workbench.html
  3. Heckel, J., March 2012, Aqueous Solutions: Solving problems from carbon sequestration to Fukushima. Central Illinois Business, p. 7
  4. Official website http://www.gwb.com/software_overview.php
  5. Web site: Geochemistry Software Made Available for Free to Students. www.ngwa.org. National Ground Water Association. 22 August 2014.
  6. Community Edition website http://community.gwb.com
  7. Bethke, C.M., W.J. Harrison, C. Upson, and S.P. Altaner, 1988, Supercomputer analysis of sedimentary basins. Science 239, 261-267
  8. GWB Multithreading page http://www.gwb.com/multithread.php
  9. 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.
  10. 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.
  11. Plummer, L.N., D.L. Parkhurst, G.W. Flemming, and S.A. Dunkle, 1988, PHRQPITZ-A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines. U.S. Geological Survey Water-Resources Investigations Report 88-4153, 310 p.
  12. 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.
  13. hem.bredband.net/b108693/-VisualMINTEQ_references.pdf
  14. Gustafsson, J.P., 2010, Visual MINTEQ thermodynamic databases in GWB format. http://www2.lwr.kth.se/English/OurSoftware/vminteq/download.html
  15. Cleverley, J.S. and E.N. Bastrakov, 2005, K2GWB: Utility for generating thermodynamic data files for The Geochemist's Workbench® at 0–1000 °C and 1–5000 bar from UT2K and the UNITHERM database. Computers & Geosciences 31, 756-767
  16. Kong, X., B.M. Tutolo, and M.O. Saar, 2013, DBCreate: A SUPCRT92-based program for producing EQ3/6, TOUGHREACT, and GWB thermodynamic databases at user-defined T and P. Computers & Geosciences 51, 415-417
  17. Dick, J.M. 2020, http://c hnosz.net/#logKcalc
  18. Web site: Google Scholar search: The Geochemist's Workbench. June 15, 2012 . live . https://archive.today/20130124194955/http://scholar.google.com/scholar?q=Geochemist's+Workbench+&btnG=&hl=en&as_sdt=0,14 . 24 January 2013.
  19. Bethke, C.M., 1996, Geochemical Reaction Modeling, Concepts and Applications. Oxford University Press, 397 pp.
  20. Bethke, C.M., 2008, Geochemical and Biogeochemical Reaction Modeling. Cambridge University Press, 547 pp.
  21. Zhu, C. and G. Anderson, 2002, Environmental Applications of Geochemical Modeling. Cambridge University Press, 300 pp.
  22. 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
  23. 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
  24. 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.
  25. 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
  26. 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.
  27. 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).
  28. 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
  29. 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
  30. 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
  31. 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.
  32. Schecher, 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.

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