USCD1183: PHRQPITZ, Geochemical Calculation in Brines

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USCD1183 PHRQPITZ. (Abstract last modified 31-AUG-2004)

PHRQPITZ, Geochemical Calculation in Brines

Abstract Table of Contents:

1. NAME OR DESIGNATION OF PROGRAM - PHRQPITZ.

2. COMPUTER FOR WHICH PROGRAM IS DESIGNED AND OTHER MACHINE VERSION PACKAGES AVAILABLE -

To request or retrieve programs click on the one of the active versions below. A password and special authorization is required.

Explanation of the status codes.

Program-name Package-ID Status PHRQPITZ USCD1183/01 Tested PHRQPITZ USCD1183/02 Obsolete PHRQPITZ USCD1183/03 Tested

Machines used: Package-ID Orig.Computer Test Computer USCD1183/01 PRIME DEC VAX 8810 USCD1183/03 IBM PC PC bi-Pentium

3. DESCRIPTION OF PROGRAM OR FUNCTION - PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations. 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 coefficients.

4. METHOD OF SOLUTION - Pitzer virial coefficient approach for activity coefficient corrections.

5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM -

6. TYPICAL RUNNING TIME -

USCD1183/01:

NEA-DB ran the 13 test cases included in this package on a VAX 8810 computer in 88.3 seconds of CPU time.

USCD1183/03:

It is an interactive program.

7. UNUSUAL FEATURES OF THE PROGRAM -

8. RELATED AND AUXILIARY PROGRAMS - An expanded data base of Pitzer interaction parameters is provided that is identical to the partially validated data base of Harvie and others (1984) at 25C 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.

USCD1183/01:

PITZINPT Interactive input preparation

USCD1183/03:

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.
Fixed parameters for Ca-SO4 for compatibility with Reardon and Armstrong (1987) data for celestite solubility (in NaCl solutions). The former values over-estimated the solubility of celestine considerably (about 20%) at high NaCl concentrations.
The revised values agree very well with data of Table 4 in Reardon and Armstrong (1987).
E.J. Reardon and D.K. Armstrong (1987) Celestite (SrSO4(S)) solubility in water, seawater and NaCl solution. Geochim. Cosmochim. Acta, v. 51, p. 63-72

9. STATUS
USCD1183/01: 09-MAY-1989 Tested at NEADB
USCD1183/02: 31-AUG-2004 Obsolete
USCD1183/03: 31-AUG-2004 Tested at NEADB

10. REFERENCES  -
USCD1183/01:
- L.N. Plummer, D.L. Parkhurst, G.W. Fleming and S.A. Dunkle:
  PHRQPITZ - A Computer Program Incorporating Pitzer's Equations for
  Calculations of Geochemical Reactions in Brines.
  USGS-WRI 88-4153 (1988).
USCD1183/03:
- L.N. Plummer, D.L. Parkhurst, G.W. Fleming and S.A. Dunkle:
PHRQPITZ - A Computer Program Incorporating Pitzer's Equations for
Calculations of Geochemical Reactions in Brines.
USGS-WRI 88-4153 (1988).
- Description of the PHRQPITZ code

11. MACHINE REQUIREMENTS -

USCD1183/01:

Main storage requirements for running the test cases are 800K bytes (1563 pages) for PHRQPITZ; and 240K bytes (411 pages) for PITZINPT.

USCD1183/03:

The program was compiled and executed by NEA Databank on a DELL Precision 650 Intel Xeon CPU 2,66 Ghz.

12. PROGRAMMING LANGUAGE(S) USED -
USCD1183/01: FORTRAN-77
USCD1183/03: FORTRAN-77

13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED -

USCD1183/01:

VMS V5.0-1 (VAX 8810).

USCD1183/03:

The program was compiled at the NEA DB with the Lahey Fortran 95 version 5.5 compiler running under Windows XP Pro.

14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS -

15. NAME AND ESTABLISHMENT OF AUTHORS -
          L. Niel Plummer, D.L. Parkhurst, G.W. Flemming
                  and S.A. Dunkle
          U.S. Geological Survey
          22201 Sunrise Valley Drive
          RESTON, Virginia 22092, U.S.A.

16. MATERIAL AVAILABLE -
USCD1183/01:
USCD1183_01.001   Information file                                   99 records
USCD1183_01.002   Command procedure for PITZINPT and PHRQPITZ        96 records
USCD1183_01.003   Command procedure for batch job                    13 records
USCD1183_01.004   PHRQPITZ source program                          3615 records
USCD1183_01.005   PITZINPT source program                          2282 records
USCD1183_01.006   COMMON block                                       38 records
USCD1183_01.007   PHRQPITZ original test case input data            214 records
USCD1183_01.008   PHRQPITZ test case output data                   4193 records
USCD1183_01.009   DATA LIBRARY 1(PHRQPITZ DB read by PHRQPITZ0      223 records
USCD1183_01.010   DATA LIBRARY 2(PITZER data read by PITZINPT)      215 records
USCD1183_01.011   DATA LIBRARY 3(mine. data read by PITZINPT)        88 records
USCD1183/03:
PHRQPITZ.DAT   Thermodynamic data file read by PHRQPITZ from PHRQPITZ manual
PHRQPITZ.EXE  PHRQPITZ executable file
PITZER.DAT
PITZINPT.DAT  Mineral thermodynamic data read by PITZINPT
PITZINPT.EXE  PITZINPT executable file
READ.ME  Author's readme file
manual01.pdf  PHRQPITZ Manual (pp. 1-143) pdf format
manual02.pdf  PHRQPITZ Manual (pp. 144-193, Attachments A-C) pdf format
manual04.pdf  PHRQPITZ Manual (pp. 303-310, Attachments F-G) pdf format
WAISINFO  Description of the PHRQPITZ code
AUTOMAKE.FIG  Automake file for Lahey 95
PHRQPITZ.CB  Fortran statements inserted into PHRQPITZ at INCLUDE statements
PHRQPITZ.FOR Fortran source code for PHRQPITZ
PHRQPITZ.INC  Fortran statements inserted into PHRQPITZ at INCLUDE statements
AUTOMAKE.FIG  Automake file for Lahey 95
PITZINPT.CB  Fortran statements inserted into PITZINPT at INCLUDE statements
PITZINPT.FOR  Fortran source code for PITZINPT
PITZTEST  Example input file for PHRQPITZ, contains test problems 1-5
PHRQPITZNEA.OUT  Example of output file

17. CATEGORIES -

- R. Environmental and Earth Sciences

Keywords: AQUEOUS SOLUTIONS, GEOCHEMISTRY, GROUND WATER, SPECIATION