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Description of Input and
Examples for PHREEQC
Version 3--A Computer Program for Speciation, Batch-Reaction, One-Dimensional
Transport, and Inverse Geochemical Calculations
By David L. Parkhurst and
C.A.J. Appelo
Abstract
Introduction
Capabilities of PHREEQC
Version 3
Program Limitations
Purpose and Scope
Versions of PHREEQC
Batch Versions
Graphical User Interfaces
PHREEQC Modules for Use with
Scripting and Programming Languages
Types and Sequence of
Calculations
Initial Solution or
Speciation Calculations
Initial Exchange
Calculations
Initial Surface
Calculations
Initial Gas-Phase
Calculations
Batch-Reaction
Calculations
Inverse-Modeling
Calculations
Advective-Transport
Calculations
Advective-Dispersive
Transport Calculations
Cell Batch-Reaction
Calculations
COPY Operations
DUMP Operations
DELETE Operations
Description of Data Input
Conventions for Data Input
Reducing Chemical
Equations to a Standard Form
Conventions for
Documentation
Getting Started
Units
Keywords
ADVECTION
CALCULATE_VALUES
COPY
DATABASE
DELETE
DUMP
END
EQUILIBRIUM_PHASES
EXCHANGE
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
GAS_BINARY_PARAMETERS
GAS_PHASE
INCLUDE$
INCREMENTAL_REACTIONS
INVERSE_MODELING
ISOTOPES
ISOTOPE_ALPHAS
ISOTOPE_RATIOS
KINETICS
KNOBS
LLNL_AQUEOUS_MODEL_PARAMETERS
MEAN_GAMMAS
MIX
MIX_EQUILIBRIUM_PHASES
MIX_EXCHANGE
MIX_GAS_PHASE
MIX_KINETICS
MIX_SOLID_SOLUTION
MIX_SOLUTION
MIX_SURFACE
NAMED_EXPRESSIONS
PHASES
PITZER
PRINT
RATE_PARAMETERS_HERMANSKA
RATE_PARAMETERS_PK
RATE_PARAMETERS_SVD
RATES
REACTION
REACTION_PRESSURE
REACTION_TEMPERATURE
RUN_CELLS
SAVE
SELECTED_OUTPUT
SIT
SOLID_SOLUTIONS
SOLUTION
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
SOLUTION_SPREAD
SURFACE
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
TITLE
TRANSPORT
USE
USER_GRAPH
USER_PRINT
USER_PUNCH
The Basic Interpreter
Examples
1. Speciation Calculation
2. Equilibration With
Pure Phases
3. Mixing
4. Evaporation and Homogeneous Redox
Reactions
5. Irreversible Reactions
6. Reaction-Path Calculations
7. Gas-Phase Calculations
8. Surface Complexation
9. Kinetic Oxidation of Dissolved Ferrous
Iron With Oxygen
10. Aragonite-Strontianite
Solid Solution
11. Transport and Cation Exchange
12. Advective and Diffusive Flux of Heat and
Solutes
13. 1D Transport in a Dual Porosity Column With Cation Exchange
14. Advective Transport, Cation Exchange,
Surface Complexation, and Mineral Equilibria
15. 1D Transport: Kinetic Biodegradation,
Cell Growth, and Sorption
16. Inverse Modeling of Sierra Spring Waters
17. Inverse Modeling With
Evaporation
18. Inverse Modeling of the Madison Aquifer
19. Inverse Modeling of the Madison Aquifer
20. Distribution of Isotopes Between Water
and Calcite
21. Modeling Diffusion of HTO, 36Cl-, 22Na+,
and Cs+ in a Radial Diffusion Cell
22. Modeling Gas Solubilities: CO2 at High
Pressures
References Cited
Appendix A. Keyword Data
Blocks for Programmers
EQUILIBRIUM_PHASES_MODIFY
EQUILIBRIUM_PHASES_RAW
EXCHANGE_MODIFY
EXCHANGE_RAW
GAS_PHASE_MODIFY
GAS_PHASE_RAW
KINETICS_MODIFY
KINETICS_RAW
REACTION_MODIFY
REACTION_RAW
REACTION_PRESSURE_RAW
REACTION_TEMPERATURE_RAW
SOLID_SOLUTIONS_MODIFY
SOLID_SOLUTIONS_RAW
SOLUTION_MODIFY
SOLUTION_RAW
SURFACE_MODIFY
SURFACE_RAW
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