EQ3/6 V7.2A; Geochemical Modeling of Aqueous Systems

Technical Report · Mon Sep 14 00:00:00 EDT 1992

OSTI ID:144916

Wolery, T J ^[1]

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1. Lawrence Livermore National Lab., CA (United States)

EQ3/6 is a software package for geochemical modeling of aqueous systems. This description pertains to version 7.2A. It addresses aqueous speciation, thermodynamic equilibrium, disequilibrium, and chemical kinetics. The major components of the package are EQ3NR a speciation-solubility code and EQ6, a reaction path code. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of equilibrium or disequilibrium. It also initializes EQ6 calculations. EQ6 models the consequences of reacting an aqueous solution with a specified set of reactants (e.g. minerals or waste forms). It can also model fluid mixing and the effects of changes in temperature. Each of five supporting data files contains 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 only 25 degrees C to 0-300 degrees C.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 144916
• Report Number(s): ESTSC-000324SUN0003
• Resource Relation: Other Information: DN: EQ3NR input files end in .3i, EQ6 input files end in .6i. This is a recommended convention, and it is required in order to run these codes using the UNIX interface software. The data file names have the form exemplified by data0.comR22. Here com is one of the five data file descriptors and R22 is a stage number (a configuration control identifier). The main code FORTRAN source files end in .fsc. The EQLIB library package supports the EQPT, EQ3NR, and EQ6 codes. This library is included with the package.; PBD: 14 Sep 1992
• Country of Publication: United States
• Language: English

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