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USCD1183 PHRQPITZ.

PHRQPITZ, Geochemical Calculation in Brines

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1. NAME OR DESIGNATION OF PROGRAM:  PHRQPITZ.
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2. COMPUTERS
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Program name Package id Status Status date
PHRQPITZ USCD1183/01 Tested 09-MAY-1989
PHRQPITZ USCD1183/03 Tested 31-AUG-2004

Machines used:

Package ID Orig. computer Test computer
USCD1183/01 PRIME DEC VAX 8810
USCD1183/03 IBM PC PC bi-Pentium
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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.
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4. METHOD OF SOLUTION

Pitzer virial coefficient approach for activity coefficient corrections.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM:
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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.
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7. UNUSUAL FEATURES OF THE PROGRAM:
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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
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9. STATUS
Package ID Status date Status
USCD1183/01 09-MAY-1989 Tested at NEADB
USCD1183/03 31-AUG-2004 Tested at NEADB
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10. REFERENCES:
USCD1183/01, included references:
- 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, included references:
- 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
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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.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
USCD1183/01 FORTRAN-77
USCD1183/03 FORTRAN-77
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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.
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
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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.
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16. MATERIAL AVAILABLE
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
USCD1183/01
File name File description Records
USCD1183_01.001 Information file 99
USCD1183_01.002 Command procedure for PITZINPT and PHRQPITZ 96
USCD1183_01.003 Command procedure for batch job 13
USCD1183_01.004 PHRQPITZ source program 3615
USCD1183_01.005 PITZINPT source program 2282
USCD1183_01.006 COMMON block 38
USCD1183_01.007 PHRQPITZ original test case input data 214
USCD1183_01.008 PHRQPITZ test case output data 4193
USCD1183_01.009 DATA LIBRARY 1(PHRQPITZ DB read by PHRQPITZ0 223
USCD1183_01.010 DATA LIBRARY 2(PITZER data read by PITZINPT) 215
USCD1183_01.011 DATA LIBRARY 3(mine. data read by PITZINPT) 88
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17. CATEGORIES
  • R. Environmental and Earth Sciences

Keywords: aqueous solutions, geochemistry, ground water, speciation.