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The Geochemist’s Workbench Release 12GWBEssentialsGuide
The Geochemist’s Workbench Release 12GWBEssentialsGuideCraig M. BethkeBrian FarrellSharon YeakelAqueous Solutions, LLCChampaign, IllinoisPrinted January 4, 2021
This document Copyright 2021 by Aqueous Solutions LLC. All rights reserved. Earlier editionscopyright 2000–2020. This document may be reproduced freely to support any licensed use of theGWB software package.Software copyright notice: Programs GSS, Rxn, Act2, Tact, SpecE8, Gtplot, TEdit, React, Phase2,P2plot, X1t, X2t, Xtplot, and ChemPlugin Copyright 1983–2021 by Aqueous Solutions LLC. Anunpublished work distributed via trade secrecy license. All rights reserved under the copyrightlaws.The Geochemist’s Workbench , ChemPlugin , We put bugs in our software , and TheGeochemist’s Spreadsheet are a registered trademark and trademarks of Aqueous Solutions LLC;Microsoft , MS , Windows XP , Windows Vista , Windows 7 , Windows 8 , and Windows 10 areregistered trademarks of Microsoft Corporation; PostScript is a registered trademark of AdobeSystems, Inc. Other products mentioned in this document are identified by the trademarks of theirrespective companies; the authors disclaim responsibility for specifying which marks are owned bywhich companies. The software uses zlib 1995–2005 Jean-Loup Gailly and Mark Adler, and Expat 1998–2006 Thai Open Source Center Ltd. and Clark Cooper.The GWB software was originally developed by the students, staff, and faculty of theHydrogeology Program in the Department of Geology at the University of Illinois Urbana–Champaign. The package is currently developed and maintained by Aqueous Solutions LLC.Address inquiries to:Aqueous Solutions LLC301 North Neil Street, Suite 400Champaign, IL 61820 USAWarranty: The Aqueous Solutions LLC warrants only that it has the right to convey license to theGWB software. Aqueous Solutions makes no other warranties, express or implied, with respect tothe licensed software and/or associated written documentation. Aqueous Solutions disclaims anyexpress or implied warranties of merchantability, fitness for a particular purpose, and noninfringement. Aqueous Solutions does not warrant, guarantee, or make any representationsregarding the use, or the results of the use, of the Licensed Software or documentation in terms ofcorrectness, accuracy, reliability, currentness, or otherwise. Aqueous Solutions shall not be liablefor any direct, indirect, consequential, or incidental damages (including damages for loss of profits,business interruption, loss of business information, and the like) arising out of any claim byLicensee or a third party regarding the use of or inability to use Licensed Software. The entire riskas to the results and performance of Licensed Software is assumed by the Licensee. See LicenseAgreement for complete details.License Agreement: Use of the GWB is subject to the terms of the accompanying LicenseAgreement. Please refer to that Agreement for details.Cover photo: Salinas de Janubio by Jorg Hackemann
ContentsChapter ListContents. vDetailed Contents . viiIntroduction . 3Configuring the Programs.17Using GSS .33Using Rxn .51Using Act2.71Using Tact. 101Using SpecE8. 115Using Gtplot . 147Using TEdit . 169Appendix: Further Reading . 185v
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Detailed ContentsContents. vDetailed Contents . viiOrigin of the programs. 1Introduction . 31.1 GWB documentation . 41.2 Online tutorials. 51.3 GWB dashboard. 51.4 GWB modeling programs . 61.5 To GUI or not to GUI . 81.6 Saving and reading input files . 91.7 Drag and drop feature . 101.8 Helpful features . 131.9 Exporting results . 131.10 Automatic plot updates . 151.11 Further reading . 151.12 User resources . 16Configuring the Programs.172.1 Configuring a calculation . 172.2 Setting and constraining the basis . 192.3 Thermodynamic datasets . 192.4 Redox couples . 212.5 Sorption onto mineral surfaces . 242.5.1 Two-layer surface complexation model .242.5.2 Constant capacitance model .242.5.3 Constant potential model .262.5.4 Ion exchange .262.5.5 Distribution coefficients (Kd) .282.5.6 Freundlich isotherms .282.5.7 Langmuir isotherms .292.6 Isotope fractionation datasets . 29vii
2.7 Electrical conductivity . 302.8 Environment variables . 31Using GSS . 333.1 Your first data sheet . 333.2 Working with a data sheet . 353.2.1 Changing the view. 363.2.2 Data cells . 363.2.3 Changing units . 363.2.4 Error bars. 373.2.5 Calculating analytes . 373.2.6 Sorting . 383.2.7 Notes . 393.2.8 Comments . 393.2.9 Undo and redo . 393.2.10 Saving and exporting data . 393.2.11 Resuming your session . 403.3 Analytes . 403.3.1 Chemical parameters. 403.3.2 Physical parameters . 403.3.3 Basis species . 403.3.4 Calculated values . 403.3.5 User-defined analytes . 413.3.6 Analyte properties. 423.4 Regulations, replicates, standards, and mixing . 423.4.1 Flagging regulatory violations . 423.4.2 Replicate analyses . 433.4.3 Checking standards . 443.4.4 Mixing samples . 453.5 Launching SpecE8 and React . 463.6 Graphing data . 483.6.1 Series and time series plots . 483.6.2 Cross plots . 483.6.3 Ternary, Piper, and Durov diagrams . 483.6.4 Other diagrams . 493.6.5 Scatter data . 49Using Rxn . 51viii
4.1 Balancing reactions. 554.2 Calculating equilibrium equations . 574.3 Determining activity coefficients. 614.4 Calculating equilibrium temperatures . 634.5 Free energy change . 654.6 Sorption reactions. 664.6.1 Surface complexation .664.6.2 Ion exchange .694.6.3 Distribution coefficients (Kd) .694.6.4 Freundlich isotherms .694.6.5 Langmuir isotherms .694.7 Rxn command line . 70Using Act2.715.1 Diagram calculation .
04.01.2021 · GWB Essentials contains tools for balancing reactions, calculating activity diagrams, computing speciation in aqueous solutions, plotting the results of these calculations, and storing the related data. GWB Standard contains the tools included in GWB Essentials, as well as a program for modeling reaction processes.
