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User's Guide to PHREEQC (Version 2)--A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations

Abstract

INTRODUCTION

Program Capabilities

Program Limitations

How to Obtain the Software and Manual

Installation and Execution of the Win32 Version

Installation and Execution of the Unix Version

Purpose and Scope

EQUATIONS FOR SPECIATION AND FORWARD MODELING

Activities and Mass-Action Equations

Equations for the Newton-Raphson Method

NUMERICAL METHOD FOR SPECIATION AND FORWARD MODELING

Aqueous Speciation Calculations

Calculation of the Initial Composition of an Exchanger

Calculation of the Initial Composition of a Surface

Calculation of the Initial Composition of Fixed-Volume Gas Phase

Batch-Reaction and Transport Calculations

NUMERICAL METHOD AND RATE EXPRESSIONS FOR CHEMICAL KINETICS

Numerical Method

Rate Expressions

EQUATIONS AND NUMERICAL METHOD FOR TRANSPORT MODELING

The Advection-Reaction-Dispersion Equation

Transport of Heat

Transport in Dual Porosity Media

EQUATIONS AND NUMERICAL METHOD FOR INVERSE MODELING

Equations and Inequality Constraints

Change of Variables

ORGANIZATION OF THE COMPUTER CODE

DESCRIPTION OF DATA INPUT

Conventions for Data Input

Reducing Chemical Equations to a Standard Form

Conventions for Documentation

Getting Started

Units

Keywords

ADVECTION

END

EQUILIBRIUM_PHASES

EXCHANGE

EXCHANGE_MASTER_SPECIES

EXCHANGE_SPECIES

GAS_PHASE

INCREMENTAL_REACTIONS

INVERSE_MODELING

KINETICS

KNOBS

MIX

PHASES

PRINT

RATES

REACTION

REACTION_TEMPERATURE

SAVE

SELECTED_OUTPUT

SOLID_SOLUTIONS

SOLUTION

SOLUTION_MASTER_SPECIES

SOLUTION_SPECIES

SOLUTION_SPREAD

SURFACE

SURFACE_MASTER_SPECIES

SURFACE_SPECIES

TITLE

TRANSPORT

USE

USER_PRINT

USER_PUNCH

SUMMARY OF DATA INPUT

EXAMPLES

Example 1.-- Speciation Calculation

Example 2.-- Equilibration with Pure Phases

Example 3.-- Mixing

Example 4.-- Evaporation and Homogeneous Redox Reactions

Example 5.-- Irreversible Reactions

Example 6.-- Reaction-Path Calculations

Example 7.-- Gas-Phase Calculations

Example 8.-- Surface Complexation

Example 9.-- Kinetic Oxidation of Dissolved Ferrous Iron with Oxygen

Example 10.-- Aragonite-Strontianite Solid Solution

Example 11.-- Transport and Cation Exchange

Example 12.-- Advective and Diffusive Flux of Heat and Solutes

Example 13.-- 1D Transport in a Dual Porosity Column with Cation Exchange

Example 14.-- Advective Transport, Cation Exchange, Surface Complexation, and Mineral Equilibria

Example 15.-- 1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption

Example 16.-- Inverse Modeling of Sierra Spring Waters

Example 17.-- Inverse Modeling with Evaporation

Example 18.-- Inverse Modeling of the Madison Aquifer

REFERENCES CITED

Attachment A--Listing of Notation

Attachment B--Description of Database Files and Listing

Attachment C--Input File To Investigate the Order of the Numerical Method For Example 12

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