Water Resources Applications Software
Summary of WATEQ4F
redox elements in natural waters
SYNOPSIS
wateq4f
OPTIONS
The program prompts for the input and output file names.
If no <infile>.csv file name is specified the input file name defaults
to wateq4f.csv.
If only the input file name is specified, then the output file
names default to <infile>.out and <infile>.eqp.
ABSTRACT
WATEQ4F is a Fortran 77 version of the PL/1 computer program for the
geochemical model WATEQ2, which computes major and trace element
speciation and mineral saturation for natural waters.
HISTORY
Version 2.46 2002/10/23 - Updated As thermodynamic data base, input
and output files readable using a spreadsheet program. Options
for specifying components, aqueous species, and mineral saturation
indices to be written to the spreadsheet-compatible output file.
See source code and readme file for specifics.
Version 2.3 1994/05/20 - Improved file opening procedure and bug
fixes. See source code for specifics.
Version 2.0 Jan. 1990 - Added nine Eh options, modified print
options, added uranium calculations, used new thermodynamic data
and reactions from Grenthe and others (1990); otherwise data from
Langmuir (1978), changed K values for various species, allow
input of analytical data in MMOL. See source code for specifics.
Version 1.1 Jan. 1990 - Added Selenium calculations, output charge
balance, recoded several reactions, added several solute species,
revised thermodynamic table 2. See source code for specifics.
SYSTEM REQUIREMENTS
WATEQ4F and WQ4FINPT are written in Fortran 77 with the following
extensions: use of include files and internal files for list-
directed I/O. Generally, the program is easily installed on most
computer systems. The code has been used on UNIX-based computers
and DOS-based 386 or greater computers having a math coprocessor
and 2 mb of memory.
DOCUMENTATION
Nordstrom, D.K., and Archer, D.G., 2002, Arsenic thermodynamic data
and environmental chemistry, In Arsenic in Ground Water, A.H.
Welch and K.G. Stollenwerk, eds., Kluwer Publishers, p. 1-26.
Ball, J.W., and Nordstrom, D.K., 1998, Critical evaluation and
selection of standard state thermodynamic properties for
chromium metal and its aqueous ions, hydrolysis species,
oxides, and hydroxides: Journal of Chemical and Engineering
Data, v. 43, p. 895-918.
Ball, J.W., and Nordstrom, D.K., 1991, User's manual for WATEQ4F,
with revised thermodynamic data base and test cases for
calculating speciation of major, trace, and redox elements in
natural waters: U.S. Geological Survey Open-File Report 91-183,
189 p. (Revised and reprinted August 1992.)
Nordstrom, D.K., Plummer, L.N., Langmuir, Donald, Busenberg,
Eurybiades, May, H.M., Jones, B.F., and Parkhurst, D.L., 1990,
Revised chemical equilibrium data for major water-mineral
reactions and their limitations, in Melchior, D.C., and Bassett,
R.L., eds., Chemical modeling in aqueous systems II: Washington
D.C., American Chemical Society Symposium Series 416, p. 398-413.
RELATED DOCUMENTATION
Parkhurst, D.L., 1995, User's guide to PHREEQC--a computer program
for speciation, reaction-path, advective-transport, and inverse
geochemical calculations: U.S. Geological Survey Water-Resources
Investigations Report 95-4227, 143 p.
Plummer, L.N., Parkhurst, D.L., Fleming, G.W., and Dunkle, S.A.,
1988, A computer program incorporating Pitzer's equations for
calculation of geochemical reactions in brines: U.S. Geological
Survey Water-Resources Investigations Report 88-4153, 310 p.
Plummer, L.N., Prestemon, E.C., and Parkhurst, D.L., 1991, An
interactive code (NETPATH) for modeling NET geochemical reactions
along a flow PATH: U.S. Geological Survey Water-Resources
Investigations Report 91-4078, 227 p.
Plummer, L.N., Prestemon, E.C., and Parkhurst, D.L., 1994, An
interactive code (NETPATH) for modeling NET geochemical reactions
along a flow PATH--version 2.0: U.S. Geological Survey Water-
Resources Investigations Report 94-4169, 130 p.
REFERENCES
Parkhurst, D.L., and Plummer, L.N., 1993, Geochemical models, in
Alley, W.M., ed., Regional ground-water quality: New York, Van
Nostrand Reinhold, chap. 9, p. 199-225.
Plummer, L.N., 1984, Geochemical modeling: A comparison of forward
and inverse methods, in Hitchon, B., and Wallick, E.I., eds.,
Proceedings First Canadian/American Conference on
Hydrogeology--Practical Applications of Ground Water
Geochemistry, Banff, Alberta, Canada: Worthington, Ohio, National
Water Well Association, p. 149-177.
TRAINING
WATEQ4F is not currently taught in any of the USGS National Training
Center courses.
CONTACTS
Operation:
U.S. Geological Survey
James Ball
3215 Marine Street
Boulder, CO 80303
jwball@usgs.gov
Distribution:
U.S. Geological Survey
Hydrologic Analysis Software Support Program
437 National Center
Reston, VA 20192
h2osoft@usgs.gov
Official versions of U.S. Geological Survey water-resources analysis
software are available for electronic retrieval via the World Wide
Web (WWW) at:
http://water.usgs.gov/software/
and via anonymous File Transfer Protocol (FTP) from:
water.usgs.gov (path: /pub/software).
The WWW page and anonymous FTP directory from which the WATEQ4F
software can be retrieved are, respectively:
http://water.usgs.gov/software/wateq4f.html
--and--
/pub/software/geochemical/wateq4f
SEE ALSO
netpath(1) <http://water.usgs.gov/cgi-bin/man_wrdapp?netpath(1)> - Interactive program for calculating NET
geochemical reactions and radiocarbon dating
along a flow PATH
phreeqc(1) <http://water.usgs.gov/cgi-bin/man_wrdapp?phreeqc(1)> - A program for aqueous geochemical calculations
phrqpitz(1) <http://water.usgs.gov/cgi-bin/man_wrdapp?phrqpitz(1)> - A program for geochemical calculations in brines
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Page created: 03/04/2003
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