SOLMINEQ.88; a computer program for geochemical modeling of water-rock interactions

Geochemical modeling based on equilibrium and irreversible thermodynamics has, in the last 20 years, become a well recognized tool for understanding the processes of water-rock interactions and predicting their consequences. SOLMINEQ.88 is the latest version of the 1973-computer program code SOLMNEQ and its various updated versions. This program is general and comprehensive, but is particularly useful for modeling geochemical interactions in sedimentary basins and petroleum reservoirs where petroleum, aqueous organic species, and subsurface pressure play an important role. SOLMINEQ.88 is written in FORTRAN-77 and has an improved algorithm over that in previous versions for faster execution. This version has a revised thermodynamic database, more inorganic (260) and organic (80) aqueous species and minerals (220), computes the activity coefficients in brines using Pitzer equations, and computes pH and mineral solubilities at subsurface temperatures (0° to 350° C) and pressures (1 to 1,000 bars). New modeling options in SOLMINEQ.88 can be used to study the effects of boiling, mixing of solutions and partitioning of gases between water, oil and gas phases. SOLMINEQ.88 has several mass transfer options that can be used to predict the effects of ion exchange, adsorption/desorption, and dissolution/precipitation of solid phases. A user-friendly interactive code SOLINPUT is available for use to generate and update the input file for SOLMINEQ.88. The numerous assumptions and limitations of geochemical models like SOLMINEQ.88 are described in detail because they indicate the range of conditions where the models can be used successfully. The limitations may be related to incomplete and/or unreliable chemical and mineral data as well as to uncertainties in equilibrium constants for aqueous species and minerals. The modeling capabilities and the limitations of the various options in this code are described with output from selected examples. Alberta Research Council Oil Sands and Hydrocarbon Recovery Department Edmonton, Alberta, Canada Battelle Memorial Institute Columbus, Ohio

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