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Current Status of the EQ3/6 Software Package for Geochemical Modeling

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Thomas J. Wolery, , Kenneth J. Jackson, , William L. Bourcier, , Carol J. Bruton, , Brian E. Viani, , Kevin G. Knauss, and , Joan M. Delany

Lawrence Livermore National Laboratory, L-219, P.O. Box 808, Livermore, CA 94550

Chemical Modeling of Aqueous Systems II

Chapter 8, pp 104–116

Chapter DOI: 10.1021/bk-1990-0416.ch008

ACS Symposium Series, Vol. 416

ISBN13: 9780841217294eISBN: 9780841212725

Publication Date (Print): December 07, 1990

Abstract

EQ3/6 is a software package for modeling chemical and mineralogic interactions in aqueous geochemical systems. The major components of the package are EQ3NR (a speciation-solubility code), EQ6 (a reaction path code), EQLIB (a supporting library), and a supporting thermodynamic data base. EQ3NR calculates aqueous speciation and saturation indices from analytical data. It can also be used to calculate compositions of buffer solutions for use in laboratory experiments. EQ6 computes reaction path models of both equilibrium step processes and kinetic reaction processes. These models can be computed for closed systems and relatively simple open systems. EQ3/6 is useful in making purely theoretical calculations, in designing, interpreting, and extrapolating laboratory experiments, and in testing and developing submodels and supporting data used in these codes. The thermodynamic data base supports calculations over the range 0-300°C.

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