balninpt(1) U.S. Geological Survey (wrdapp) balninpt(1) NAME balninpt - An interactive program for mass-balance calculations ABSTRACT BALNINPT is an interactive Fortran 77 computer program designed to quantify chemical reactions between ground water and minerals and (or) gases. Using (1) the chemical compositions of water samples from two points along a flow path and (2) a set of mineral phases hypothesized to be the reactive constituents in the system, the program calculates the mass transfer of phases necessary to account for the observed changes in composition between the two water samples. The program determines every combination of the specified minerals that can account for the observed changes. Additional constraints can be included in the problem formulation to account for mixing of two end-member waters, redox reactions, and, in a simplified form, isotopic composition. Extensive help facilities are provided interactively by the program. BALNINPT is largely superseded by the programs NETPATH and PHREEQC. All of the capabilities of BALNINPT are included in NETPATH, with one exception: mass-balance on any element is possible with BALNINPT, but NETPATH is restricted to a fixed set of elements. PHREEQC contains the capabilities of BALNINPT with the additional capability to account for uncertainties in analytical data. However, PHREEQC is not interactive. METHOD BALNINPT solves a set of linear equations that account for mass conservation for each specified element. The unknowns in these equations are the mass transfers of minerals and gases. In the matrix that corresponds to the set of linear equations, the columns are the stoichiometries of the hypothesized reactant minerals. The right-hand side of the equations are determined from the analytical data for the elements in solution. If number of mineral and gas phases equals the number of elements (and the stoichiometries of the phases are linearly independent), the equations can be solved. If the number of phases exceeds the number of elements, the system of equations is overspecified. In this case, BALNINPT exhaustively searches for all combinations of minerals that, when used to form the left-hand side of the simultaneous equations, result in a solution to the equations. Phases may be constrained to dissolve or precipitate; any solutions to the equations that violate these constraints are not printed. It is also possible to limit the combinations of minerals that are tested to those that include selected minerals. HISTORY Version 1.9 1994/11/14 - Minor bug fixes and code clean-up. Version January 1994 - General release for UNIX platform. Version BALNINPT - Entirely new program retaining only the basic concept of BALANCE. BALNINPT was written in Fortran 77. Program was designed to be interactive. The numerical method was 7 Jul 1998 1 balninpt(1) U.S. Geological Survey (wrdapp) balninpt(1) modified to allow the number of phases to exceed the number of elements. Phases could be constrained to dissolve or precipitate. Phases could be forced to be in every model. Version BALANCE, 1982 - Original release of program BALANCE Fortran 66. Number of phases was required to equal the number of elements. Program operated only in batch mode. DATA REQUIREMENTS Proper use of the program requires adequate knowledge of geochemistry and a proper formulation of the problem. Input includes the total element concentrations of two (or three in the mixing case) solutions and the stoichiometric compositions of all the minerals and gases that are hypothesized to react. The elements and phases included can be entered interactively. Mineral formulas may be selected interactively, edited, or defined from scratch; the default data file contains approximately 75 minerals and gases. OUTPUT OPTIONS The user may selectively choose to save model files (formatted files containing all information necessary to repeat the calculations), which can subsequently be retrieved, rerun, and (or) edited. It is also possible to print results of selected models. SYSTEM REQUIREMENTS The program is written in Fortran 77 with the following extensions: include files and variable names longer than 6 characters. It requires the file FNAMES.FIL that specifies the name of the minerals data base (provided). A simple script program is included to facilitate building the FNAMES.FIL file. 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 Parkhurst, D.L., Plummer, L.N., and Thorstenson, D.C., 1982, BALANCE--a computer program for calculating mass transfer for geochemical reactions in ground water: U.S. Geological Survey Water-Resources Investigations Report 82-14, 29 p. 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. Parkhurst, D.L., Thorstenson, D.C., and Plummer, L.N., 1980, PHREEQE--a computer program for geochemical calculations: U.S. Geological Survey Water-Resources Investigations Report 80-96, 195 p. (Revised and reprinted, 1990.) 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 7 Jul 1998 2 balninpt(1) U.S. Geological Survey (wrdapp) balninpt(1) 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. TRAINING NETPATH is the mass-balance calculation code taught in Geochemistry for Ground-Water Systems (GW3021TC) at the USGS National Training Center. BALNINPT is referenced only for its special capabilities that are absent in NETPATH. CONTACTS Operation: U.S. Geological Survey David Parkhurst Denver Federal Center, MS 413 Lakewood, CO 80227 dlpark@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 BALNINPT software can be retrieved are, respectively: http://water.usgs.gov/software/balninpt.html --and-- /pub/software/geochemical/balninpt SEE ALSO netpath(1) - Interactive program for calculating NET 7 Jul 1998 3 balninpt(1) U.S. Geological Survey (wrdapp) balninpt(1) geochemical reactions and radiocarbon dating along a flow PATH phreeqc(1) - A program for aqueous geochemical calculations phreeqe(1) - A program for geochemical calculations phrqpitz(1) - A program for geochemical calculations in brines wateq4f(1) - A program for calculating speciation of major, trace, and redox elements in natural waters 7 Jul 1998 4