| Next |
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_PHASE
INCLUDE$
INCREMENTAL_REACTIONS
INVERSE_MODELING
ISOTOPES
ISOTOPE_ALPHAS
ISOTOPE_RATIOS
KINETICS
KNOBS
LLNL_AQUEOUS_MODEL_PARAMETERS
MIX
MIX_EQUILIBRIUM_PHASES
MIX_EXCHANGE
MIX_GAS_PHASE
MIX_KINETICS
MIX_SOLID_SOLUTION
MIX_SOLUTION
MIX_SURFACE
NAMED_EXPRESSIONS
PHASES
PITZER
PRINT
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
| Next |