NAME wateq4f - A program for calculating speciation of major, trace, and redox elements in natural waters SYNOPSIS wateq4f OPTIONS The program prompts for the input and output file names. If no .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 .out and .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) - Interactive program for calculating NET geochemical reactions and radiocarbon dating along a flow PATH phreeqc(1) - A program for aqueous geochemical calculations phrqpitz(1) - A program for geochemical calculations in brines The URL for this page is http://water.usgs.gov/cgi-bin/man_wrdapp?wateq4f Send questions or comments to h2osoft@usgs.gov Page created: 03/04/2003