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

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Title

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

Creator

  • Author: Wolery, T.J.
    Creator Type: Personal

Contributor

  • Sponsor: United States. Department of Energy.
    Contributor Type: Organization
    Contributor Info: USDOE, Washington, DC (United States)

Publisher

  • Name: Lawrence Livermore National Laboratory
    Place of Publication: California
    Additional Info: Lawrence Livermore National Lab., CA (United States)

Date

  • Creation: 1992-09-14

Language

  • English

Description

  • Content 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.

Subject

  • Keyword: Chemical Reaction Kinetics
  • Keyword: Chemical Reactions
  • Keyword: Installation
  • Keyword: Computer Program Documentation
  • STI Subject Categories: 99 Mathematics, Computers, Information Science, Management, Law, Miscellaneous
  • STI Subject Categories: 58 Geosciences
  • Keyword: Thermodynamics
  • Keyword: Aqueous Solutions
  • Keyword: Geochemistry
  • Keyword: Water Chemistry
  • Keyword: Yucca Mountain Project
  • Keyword: E Codes
  • Keyword: Rock-Fluid Interactions
  • Keyword: Minerals
  • Keyword: Fortran

Source

  • Other Information: PBD: 14 Sep 1992

Collection

  • Name: Office of Scientific & Technical Information Technical Reports
    Code: OSTI

Institution

  • Name: UNT Libraries Government Documents Department
    Code: UNTGD

Resource Type

  • Report

Format

  • Text

Identifier

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

Note

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