EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0)

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Description

EQ3/6 is a software package for geochemical modeling of aqueous systems. This report describes version 7.0. The major components of the package include: EQ3NR, a speciation-solubility code; EQ6, a reaction path code which models water/rock interaction or fluid mixing in either a pure reaction progress mode or a time mode; EQPT, a data file preprocessor, EQLIB, a supporting software library; and five supporting thermodynamic data files. The software deals with the concepts of thermodynamic equilibrium, thermodynamic disequilibrium, and reaction kinetics. The five supporting data files contain both standard state and activity coefficient-related data. Three support the use of the Davies ... continued below

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70 p.

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Wolery, T.J. September 14, 1992.

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Description

EQ3/6 is a software package for geochemical modeling of aqueous systems. This report describes version 7.0. The major components of the package include: EQ3NR, a speciation-solubility code; EQ6, a reaction path code which models water/rock interaction or fluid mixing in either a pure reaction progress mode or a time mode; EQPT, a data file preprocessor, EQLIB, a supporting software library; and five supporting thermodynamic data files. The software deals with the concepts of thermodynamic equilibrium, thermodynamic disequilibrium, and reaction kinetics. The five supporting data files contain both standard state and activity coefficient-related data. Three support the use of the Davies or B-dot equations for the activity coefficients; the other two support the use of Pitzer`s equations. The temperature range of the thermodynamic data on the data files varies from 25{degree}C only to 0--300{degree}C. EQPT takes a formatted data file (a data0 file) and writes an unformatted near-equivalent called a datal file, which is actually the form read by EQ3NR and EQ6. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of partial equilibrium or disequilibrium. It is also required to initialize an EQ6 calculation. EQ6 models the consequences of reacting an aqueous solution with a set of reactants which react irreversibly. It can also model fluid mixing and the consequences of changes in temperature. This code operates both in a pure reaction progress frame and in a time frame.

Physical Description

70 p.

Notes

ESTSC (complete software package), P.O. Box 1020, Oak Ridge, TN 37831-1020; OSTI as DE93003359

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  • Other Information: PBD: 14 Sep 1992

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  • Other: DE93003359
  • Report No.: UCRL-MA--110662-Pt.1
  • Grant Number: W-7405-ENG-48
  • DOI: 10.2172/138894 | External Link
  • Office of Scientific & Technical Information Report Number: 138894
  • Archival Resource Key: ark:/67531/metadc628087

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  • September 14, 1992

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • Feb. 16, 2016, 6:50 p.m.

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Wolery, T.J. EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0), report, September 14, 1992; California. (digital.library.unt.edu/ark:/67531/metadc628087/: accessed December 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.