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Русский
For those who is interested in thermodynamic modeling
Yuri Shvarov
This page is aimed mainly at the users of the software package HCh for thermodynamic (equilibrium) modeling of (geo)chemical systems and processes. However, some files presented here may also be of some interest to those who do not use HCh. All the programs found here have the English user interface. The files containing textual descriptions are written either in English (they are marked in blue) or in Russian (red).
0. HCh for DOS
The modern version of the HCh software package is developed for the operating system Windows and in many aspects is better than its prototype (HCh for DOS). However the documentation for the Windows version assumes that the basic principles of working with the package are well known to the user due to his/her experience in working with HCh under DOS. This can present some difficulties for a new HCh user so I have kept here some documents of the old DOS version.
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Guide_34.txt
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Full user's guide for the version 3.4
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FAQ.txt
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Answers to the frequently asked questions on working with the HCh package
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Examples.zip
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Methods for solving various types of problems in examples. Contains the following topics: simple heterogeneous system; user defined elements; description of a reaction (not required for the new version); using the MOS model of a solid solution; using the NRTL model of a liquid solution; using a Control file
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1. HCh for Windows
The documentation for the Windows version of HCh does not contain the full description of the entire package. Instead, each program of HCh is provided with its own user's guide, and some of them with a number of these.
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Unitherm.doc
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User's guide for the Unitherm program intended for maintaining thermodynamic databases and calculation of thermodynamic properties of substances
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Main.doc
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User's guide for the Main program intended for preparation data files which are needed for thermodynamic modeling and processing of the modeling results
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GibbsLib.doc
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This document describes the way the user can call the Gibbs program (which performs calculation of equilibria in chemical systems) from his own programs for solving direct and reverse problems of thermodynamic modeling
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GibbsExt.doc
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Describes how the Gibbs program can be dynamically linked with so-called "external modules" calculating activity coefficients of non-ideal solutions. The document also describes how a user can write his own modules of this type and provides a simple example
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Some external modules for Gibbs calculating activity coefficients
Electrum.dll
Electrum.doc
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External module for Gibbs which calculates activity coefficients in gold-silver alloys, and its brief description
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Ab_An.dll
Ab_An.doc
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External module for Gibbs which calculates activity coefficients in the binary solid solution albite-anorthite, and its brief description
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ZnS_FeS.dll
ZnS_FeS.doc
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External module for Gibbs which calculates activity coefficients in the iron bearing sphalerite, and its brief description
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2. logK package: Programs for users preferring log-K based geochemical codes
logK.doc
logK_setup
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Programs for generation of chemical reactions (UT2K) and calculation of their K(T,P) values (UT2K, R2K) based on the Unitherm database. Published with the permission of Geoscience Australia.
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Unitherm.zip
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The logK package does not require an HCh licence but does require a version of the Unitherm database. Here you can get data files of the default Unitherm database, version 4.4
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3. Programs for calculation of thermodynamic properties of species
OptimA.exe
OptA_ex.xls
OptimA.doc
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The program OptimA is intended for calculation of standard free energies of aqueous species using results of chemical experiments at given values of temperature and pressure. Requires the HCh package and the program MS Excel to be installed. The file OptA_ex.xls contains the example of a solved problem
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OptimB.exe
OptimB.xls
OptB_ex.xls
OptimB.doc
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The program OptimB (its DOS prototype was UT-HEL) allows calculating the HKF parameters of an aqueous species using a set of values of its standard free energy at various temperatures and pressures. Requires the program MS Excel to be installed. The file OptimB.xls is the template for the source data table, the file OptB_ex.xls contains the example of a solved problem
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OptimC.exe
OptimC.xls
OptC_ex.xls
OptimC.doc
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The program OptimC (its DOS prototype was UT-RYZ) allows calculating the parameters of the Ryzhenko-Bryzgalin model for aqueous complexes using a set of values of its dissociation constant at various temperatures and pressures (or water densities). Requires the program MS Excel to be installed. The file OptimC.xls is the template for the source data table; the OptC_ex.xls contains the example of a solved problem
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OptimS.exe
OptS_ex.xls
OptimS.doc
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The program OptimS is intended for calculation of standard free energies of aqueous species using ultraviolet absorption spectra at given values of temperature and pressure. Requires the HCh package and the program MS Excel to be installed. The file OptS_ex.xls contains the example of complete source data table. Reading of the file OptimS.doc is highly recommended
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4. Programs for calculation of thermodynamic properties of selected systems
H2O-H2S-NaCl.exe
H2O-H2S-NaCl.xls
H2O-H2S-NaCl.doc
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The program H2O-H2S-NaCl calculates properties of this ternary system at temperatures from 0 to 325 C and pressures from water Psat to 1 kbar. Requires the program MS Excel to be installed. The file H2O-H2S-NaCl.xls is the template for the source data table
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5. Some hard-to-find papers on the founding principles of the Gibbs algorithm
1976.pdf
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Calculation of Equilibrium Composition in a Multicomponent Heterogeneous System
(Doklady Akademii Nauk SSSR, vol. 229, pp. 223-225)
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1978.pdf
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Minimization of the Thermodynamic Potential of an Open Chemical System
(Geochemistry International, vol. 15, No. 6, pp. 200-203)
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1981.pdf
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A General Equilibrium Criterion for an Isobaric-Isothermal Model of a Chemical System
(Geochemistry International, vol. 18, No. 4, pp. 38-45)
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1987.pdf
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Use of the Electrical Neutrality Equation in Calculations of the Equilibrium Compositions of Geochemical Systems
(Geochemistry International, vol. 24, No. 2, pp. 131-135)
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1989.pdf
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A Numerical Criterion for Existence of the Equilibrium State in an Open Chemical System
(Sci. Geol. Bull., vol. 42, No. 4, pp. 365-369, Strasbourg)
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1999.pdf
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Algorithmization of the Numeric Equilibrium Modeling of Dynamic Geochemical Processes
(Geochemistry International, vol. 37, No. 6, pp. 571-576)
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2008.pdf
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HCh: New Potentialities for the Thermodynamic Simulation of Geochemical Systems Offered by Windows
(Geochemistry International, vol. 46, No. 8, pp. 834-839)
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Last modified: 21 Mar 2016
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