| 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 |