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BALNINPT is largely superseded by the programs NETPATH and PHREEQC.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
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
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
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