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

EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0) 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 more » 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. « less
Authors:
Publication Date:
OSTI Identifier:OSTI ID: 138894
Report Number(s):UCRL-MA--110662-Pt.1
ON: DE93003359; TRN: 93:006363
DOE Contract Number:W-7405-ENG-48
Resource Type:Technical Report
Resource Relation:Other Information: PBD: 14 Sep 1992
Research Org:Lawrence Livermore National Lab., CA (United States)
Sponsoring Org:USDOE, Washington, DC (United States)
Country of Publication:United States
Language:English
Subject: 58 GEOSCIENCES; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; GEOCHEMISTRY; E CODES; AQUEOUS SOLUTIONS; MINERALS; ROCK-FLUID INTERACTIONS; CHEMICAL REACTIONS; FORTRAN; INSTALLATION; COMPUTER PROGRAM DOCUMENTATION; THERMODYNAMICS; CHEMICAL REACTION KINETICS; WATER CHEMISTRY; Yucca Mountain Project