Geochemical Calculations in Brines and Other Electrolyte Solutions to High Concentrations

PHRQPITZ is a USGS computer program designed to make geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. PHRQPITZ was adapted from the USGS PHREEQE program in which the aquaeous model of PHREEQE was replaced with the virial coefficient approach.

Reaction-modeling capabilities include calculation of: 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 coefficients. A database of Pitzer interaction parameters is provided at 25 Degrees Celsius 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 25 Degrees Celsius.

PHRQPITZ accesses two database files which may be altered. The first is an extensive, external Thermodynamic data base file (included). The second file contains values of the interaction parameters to the Pitzer equations.

PHRQPITZ includes an external interactive program, PITZINPT, which is used to create/modify input data files for PHRQPITZ. PITZINPT prompts for and formats the data. Help is available at each prompt to explain the type of data being requested and the program contains error checking to ensure that all necessary data are included. PITZINPT reads an external Minerals Thermodynamic data base which is included. PITZINPT also uses extended memory.

Both source and executable codes and documentation for PHRQPITZ and PITZINPT are included with the package.

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