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A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

Water-Resources Investigations Report 88-4153

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Abstract

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

Additional Publication Details

Publication type:
Report
Publication Subtype:
USGS Numbered Series
Title:
A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines
Series title:
Water-Resources Investigations Report
Series number:
88-4153
Edition:
-
Year Published:
1988
Language:
ENGLISH
Publisher:
U.S. Geological Survey,
Description:
vi, 310 p. :ill. ;28 cm.