PHREEQC!

A Graphical User Interface to the

Geochemical Model PHREEQC
PHREEQC! Version 2 is a complete PHREEQC! Version 2 Description Speciation modeling
Windows-based graphical user interface to uses a chemical analysis of a water to
the geochemical computer program PHREEQC] Version 2 is a computer calculate the distribution of aqueous
PHREEQC (Version 2). PHREEQC! can be program for simulating chemical species by using an ion-association
used interactively to perform all the reactions and transport processes in aqueous model. The most important
modeling capabilities of PHREEQC natural or contaminated water. PHREEQC! results of speciation calculations are
speciation, batch-reaction, one- provides all of the capabilities of the saturation indices for minerals, which
dimensional (ID) reactive-transport, and geochemical model PHREEQC indicate whether a mineral should dissolve
inverse modeling. (Parkhurst and Appelo, 1999), including or precipitate.
speciation, batch-reaction, 1D reactive- Keyword data blocks used in
Applications: transport, and inverse modeling. speciation modeling include:
Data for PHREEQC are entered
Mine drainage through a series of keyword data blocks, SOLUTION define the
Radioactive-waste isolation each of which provides a specific type of chemical composition of a
Contaminant migration information. For example, the solution.
Natural and engineered aquifer SOLUTION keyword data block defines
remediation the chemical composition of a solution. SOLUTION SPREAD define
Aquifer storage and recovery PHREEQC! provides tabbed dialog boxes the chemical composition of
Water treatment for each PHREEQC keyword. Figure 1 multiple solutions in a
Natural systems shows the main screen of PHREEQC! and spreadsheet format.
Laboratory experiments the SOLUTION keyword dialog box.
Batch-Reaction Modeling
Features of the interface: Speciation Modeling
Applications Batch-reaction
Compatible with Windows 95 and 98, Applications Speciation modeling modeling can be applied to problems in
Windows NT 4.0, Windows ME, is useful in situations where the laboratory, natural, or contaminated
Windows 2000, and Windows XP possibility of mineral dissolution or systems. The reaction capabilities of
Automated installation using precipitation needs to be known, as in PHREEQC have been used frequently in
InstallShield water treatment, aquifer storage and the study of mine drainage, radioactive-
Interactive access to all of the recovery, artificial recharge, and well
capabilities of PHREEQC create and niection. SSSSM
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Extensive geochemical databases -

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publication is for descriptive purposes only and leody NUM

does not imply endorsement by the U.S.
Government. Figure 1. Main screen of PHREEQC!, with the SOLUTION keyword dialog box open.

U.S. Department of the Interior USGS Fact Sheet FS-031-02

U.S. Geological Survey April 2002
waste disposal, degradation of organic USE use the composition of Inverse Modeling
matter, and microbially mediated previously defined or saved
reactions. (SAVE keyword) SOLUTION, Applications Inverse modeling can
Description Batch reactions can be EQUILIBRIUM_PHASES, be used to deduce geochemical reactions
divided into equilibrium and EXCHANGE, SURFACE, and mixing in local and regional aquifer
nonequilibrium reactions. Equilibrium GAS_PHASE, systems, and in aquifer storage and
reactions include equilibration of a SOLID SOLUTION, or a recovery studies.
solution with an assemblage of minerals previously defined KINETICS, Description Inverse modeling
and specified-pressure gases, ion- REACTION, MIX, or calculates geochemical reactions that
exchange sites, surface-complexation REACTION TEMPERATURE account for the change in chemical
sites, a finite gas phase, and (or) solid data block. composition of water along a flow path.
solutions. Nonequilibrium reactions For inverse modeling, at least two
include kinetic reactions, addition or SAVE save the composition chemical analyses of water are needed at
removal of elements from solution, following the batch reaction of the different points along the flow path, as
mixing, and changing temperature. SOLUTION, well as a set of minerals and gases that are
Keyword data blocks used in batch- EQUILIBRIUM PHASES, potentially reactive. Mole transfers of
reaction modeling include: EXCHANGE, SURFACE, phases are calculated that account for the
GAS_PHASE, or change in water composition along the
EQUILIBRIUM PHASES an SOLID SOLUTION for use in flow path. The numerical method accounts
assemblage of minerals and gases subsequent reactions. for uncertainties in analytical data.
that react to equilibrium (or until Keyword data block for inverse
exhausted). Transport Modeling modeling:

EXCHANGE one or more sets Applications The reactive transport INVERSE MODELING deduce
of reaction sites for exchangeable capabilities can be used to study mixing, mineral, and gas reactions
ions, an important reaction for contaminant migration of nutrients, that account for the chemical
major cations. metals, radionuclides, and organic evolution of waters.
compounds; natural and engineered
SURFACE one or more sets of aquifer remediation; diffusion in sediment How to Obtain PHREEQC!, PHREEQC,
sites that react by surface pore water; the chemical evolution of and Additional Information
complexation, a major reaction for natural systems; and laboratory column
phosphorus, arsenic, and other experiments. Versions of PHREEQC! and PHREEQC
trace elements. Description ~Reactive-transport may be obtained at no cost from the
modeling simulates advection, dispersion, USGS at World Wide Web address
GAS_PHASE a finite reservoir and chemical reactions as water moves http://water.usgs.gov/software. Many
of gas that reacts with a solution. through a 1D column. The column is other hydrologic computer models are
divided into a number of cells, and also available from this site.
SOLID_SOLUTIONS solids reactant compositions and nonequilibrium
that precipitate as mixtures of reactions can be defined for each cell. All Reports documenting USGS model
minerals, an important reaction of the reactants and reactions described programs can be purchased from the
for radionuclides and other trace for batch reactions can be applied to the following address:
metals. cells for transport modeling. The
TRANSPORT keyword data block is used U.S. Geological Survey
KINETICS any nonequilibrium to simulate advection and dispersion, or Branch of Information Services
reaction, for which a rate pure diffusion, in the column. The Box 25286
expression can be formulated. TRANSPORT data block also can be used Denver, CO 80225-0286
to simulate a dual-porosity medium,
RATES BASIC language where water flows through the column but S.R. Charlton and D.L. Parkhurst
statements define rate expressions simultaneously allows for diffusion into
for kinetic reactions. stagnant side pores. The ADVECTION
keyword data block is used to simulate
REACTION addition and purely advective transport. References
removal of specified elements Keyword data blocks for transport
from solution. calculations: Parkhurst, D.L. and Appelo, C.A.J., 1999,
User's guide to PHREEQC (Version
MIX mixing together specified TRANSPORT ID advection, 2) A computer program for
fractions of solutions. dispersion, and reaction modeling. speciation, batch-reaction, one-
dimensional transport, and inverse
REACTION TEMPERATURE ADVECTION ID advection and geochemical calculations: U.S.
changing the temperature of the reaction modeling. Geological Survey Water-Resources
reaction system. Investigations Report 99-4259, 310 p.