mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-13 07:08:23 +01:00
8de0e98ed9
git-subtree-dir: phreeqc3-doc git-subtree-mainline: f2026ac2d3748f57af8ed0764d3a2d77f9fcf84b git-subtree-split: 7a7c7c04dd3fc8605d421da7774d2b95225be7dc
228 lines
9.6 KiB
Plaintext
228 lines
9.6 KiB
Plaintext
|
|
|
|
|
|
U.S. Geological Survey phreeqc(1)
|
|
|
|
|
|
|
|
NAME
|
|
phreeqc - A program for speciation, batch-reaction, one-
|
|
dimensional transport, and inverse geochemical calculations
|
|
|
|
SYNOPSIS
|
|
phreeqc [infile [outfile [database [screen_output]]]
|
|
|
|
OPTIONS
|
|
infile the name of the PHREEQC input file
|
|
|
|
outfile the name of the file to which PHREEQC output
|
|
will be written
|
|
|
|
database the name of the PHREEQC database
|
|
|
|
screen_output the name of the file to which screen output
|
|
will be directed
|
|
|
|
If no arguments are specified, the program prompts for the
|
|
input, output, and database file names.
|
|
|
|
If only infile is specified, then outfile defaults to
|
|
infile.out. If no database file is specified, the
|
|
phreeqc.dat database distributed with PHREEQC will be used.
|
|
|
|
ABSTRACT PHREEQC is a computer program written in the C
|
|
programming language that is designed to perform a wide
|
|
variety of low- temperature aqueous geochemical calculations.
|
|
PHREEQC is based on an ion-association aqueous model and has
|
|
capabilities for (1) speciation and saturation-index
|
|
calculations; (2) batch-reaction and one-dimensional (1D)
|
|
transport calculations involving reversible reactions, which
|
|
include aqueous, mineral, gas, solid-solution, surface-
|
|
complexation, and ion-exchange equilibria, and irreversible
|
|
reactions, which include specified mole transfers of
|
|
reactants, kinetically controlled reactions, mixing of
|
|
solutions, and pressure and temperature changes; and (3)
|
|
inverse modeling, which finds sets of mineral and gas mole
|
|
transfers that account for differences in composition between
|
|
waters, within specified compositional uncertainty limits.
|
|
|
|
METHOD
|
|
For speciation and batch-reaction calculations, PHREEQC
|
|
solves sets of nonlinear mole-balance and mass-action
|
|
equations that define an ion-association model. A Newton-
|
|
Raphson formulation is used to iteratively arrive at a
|
|
solution to the equations. A robust numerical method is
|
|
provided by using an optimizing solver that allows both
|
|
equality and inequality equations. The solver is used to
|
|
obtain the intermediate estimates of changes in the unknowns
|
|
at each iteration.
|
|
|
|
For inverse modeling, a set of linear mole-balance equations
|
|
are solved. The equations contain additional unknowns that
|
|
account for uncertainty in the analytical data. The
|
|
optimizing solver is used to solve the linear equations
|
|
while maintaining the uncertainty terms within specified
|
|
limits.
|
|
|
|
For transport modeling, the partial differential equations
|
|
of transport are solved by an operator splitting scheme that
|
|
sequentially solves for advective and dispersive transport,
|
|
followed by chemical equilibration that is equivalent to
|
|
batch-reaction calculations for each cell. Time steps are
|
|
selected to maintain numerical accuracy. If kinetic
|
|
reactions are modeled, yet another splitting of operators is
|
|
implemented and a 5th order Runge-Kutta method is used to
|
|
integrate the ordinary differential equations of the kinetic
|
|
reactions.
|
|
|
|
HISTORY--See RELEASE.TXT
|
|
|
|
DATA REQUIREMENTS
|
|
Proper use of the program requires adequate knowledge of
|
|
geochemistry and a proper formulation of the problem. Input
|
|
is arranged in keyword data blocks, which can appear in any
|
|
order. Data fields for a keyword are read in a free format,
|
|
thus they are not column dependent.
|
|
|
|
For speciation modeling, analytical data for a solution
|
|
composition (SOLUTION keyword) are needed.
|
|
|
|
For batch-reaction modeling, the initial solution composition
|
|
is required (SOLUTION or MIX data block). Other equilibrium
|
|
reactants may be defined with EQUILIBRIUM_PHASES, EXCHANGE,
|
|
SURFACE, GAS_PHASE, and SOLID_SOLUTION data blocks.
|
|
Nonequilibrium reactions may be defined with KINETICS and
|
|
RATES, REACTION, REACTION_PRESSURE, and REACTION_TEMPERATURE
|
|
data blocks.
|
|
|
|
For 1D transport modeling, the data for batch-reaction
|
|
modeling are needed for each cell in the modeled system. In
|
|
addition, physical information is needed about column
|
|
dimensions, time steps, boundary conditions, and
|
|
dispersivity.
|
|
|
|
For inverse modeling, the solution composition of the final
|
|
solution and one or more initial solutions are needed
|
|
(SOLUTION data block). Uncertainty limits must be defined
|
|
explicitly or by default for each element and element redox
|
|
state in the solutions. In addition, the identity and
|
|
composition of a set of plausible reactants and products are
|
|
needed.
|
|
|
|
Three default databases are included that contain the
|
|
definition of aqueous species, exchange species, surface
|
|
species, and mineral and phases for a set of elements. The
|
|
database phreeqc.dat contains information for Al, B, Ba, Br,
|
|
C, Ca, Cd, Cl, Cu, F, Fe, H, K, Li, Mg, Mn, N, Na, O, P, S,
|
|
Si, Sr, Zn. The database wateq4f.dat contains the
|
|
additional constituents Ag, As, Cs, Fulvate, Humate, I, Ni,
|
|
Rb, Se, and U. The database minteq.dat is derived from the
|
|
thermodynamic data of the program MINTEQA2. If additional
|
|
elements, species, or phases are needed, then chemical
|
|
reactions, log K, and data for the temperature dependence of
|
|
log K are needed for each additional species and phase.
|
|
|
|
SYSTEM REQUIREMENTS
|
|
PHREEQC is written in ANSI C. Generally, the program is
|
|
easily installed on most computer systems. The code has
|
|
been used on UNIX-based computers and on IBM-compatible
|
|
computers with processors running at 100 megahertz or
|
|
faster.
|
|
|
|
DOCUMENTATION
|
|
|
|
Parkhurst, D.L., and Appelo, C.A.J., 2012, Description of
|
|
input and examples for PHREEQC version 3--A computer
|
|
program for speciation, batch-reaction, one- dimensional
|
|
transport, and inverse geochemical calculations: U.S.
|
|
Geological Survey Techniques and Methods, book 6, chap.
|
|
A43, 497 p. http://pubs.usgs.gov/tm/06A43/.
|
|
|
|
Parkhurst, D.L., and Appelo, C.A.J., 1999, User's guide to
|
|
PHREEQC (Version 2)--a computer program for speciation,
|
|
batch-reaction, one-dimensional transport, and inverse
|
|
geochemical calculations: U.S. Geological Survey Water-
|
|
Resources Investigations Report 99-4259, 312 p.
|
|
|
|
Thorstenson, D.C., and Parkhurst, D.L., 2002, Calculation of
|
|
individual isotope equilibrium constants for implementation in
|
|
geochemical models: U.S. Geological Survey Water-Resources
|
|
Investigations Report 02-4172, 129 p.
|
|
|
|
Thorstenson, D.C., and Parkhurst, D.L., 2004, Calculation of
|
|
individual isotope equilibrium constants for geochemical
|
|
reactions: Geochimica et Cosmochimica Acta, v. 68, no.
|
|
11, p. 2449-2465.
|
|
|
|
RELATED DOCUMENTATION
|
|
|
|
Charlton, S.R., Macklin, C.L. and Parkhurst, D.L., 1997,
|
|
PHREEQCI--a graphical user interface for the geochemical
|
|
computer program PHREEQC: U.S. Geological Survey Water-
|
|
Resources Investigations Report 97-4222, 9 p.
|
|
|
|
Charlton, S.R., and Parkhurst, D.L., 2002, PhreeqcI--A graphical user
|
|
interface to the geochemical model PHREEQC: U.S. Geological Survey
|
|
Fact Sheet FS-031-02, 2 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.
|
|
|
|
REFERENCES
|
|
|
|
Appelo, C.A.J., and Postma, D., 2005, Geochemistry,
|
|
groundwater and pollution (2nd ed.): Rotterdam,
|
|
Netherlands, and Brookfield, Vermont, A.A. Balkema.
|
|
|
|
Appelo, C.A.J., and Willemsen, A., 1987, Geochemical
|
|
calculations and observations on salt water intrusions.
|
|
I: A combined geochemical/mixing cell model: Journal of
|
|
Hydrology, v. 94, p. 313-330.
|
|
|
|
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
|
|
PHREEQC is taught as part of the courses Geochemistry for
|
|
Ground-Water Systems (GW3021TC) at the USGS National
|
|
Training Center.
|
|
|
|
CONTACTS
|
|
Operation:
|
|
U.S. Geological Survey
|
|
David Parkhurst
|
|
Denver Federal Center, MS 413
|
|
Lakewood, CO 80225
|
|
|
|
dlpark@usgs.gov
|