Aqueous Geochemistry

11.

Geochemical Modeling

11.1.

Introduction to Geochemical Modeling

11.1.1.

Purpose and Applications

11.1.2.

Types of Models

11.1.3.

Limitations and Assumptions

11.1.4.

Model Selection Criteria

11.2.

Equilibrium Models

11.2.1.

Speciation-Equilibrium Models

11.2.1.1.

Aqueous Speciation Calculations

11.2.1.2.

Mineral Saturation States

11.2.1.3.

Gas Phase Equilibria

11.2.2.

Reaction Path Models

11.2.2.1.

Sequential Reaction Modeling

11.2.2.2.

Titration Simulations

11.2.2.3.

Evaporation Modeling

11.2.3.

11.2.3.1.

11.2.3.2.

Multi-component Mixing

11.2.3.3.

Inverse Modeling

11.3.

11.3.1.

Rate-Based Models

11.3.1.1.

Mineral Dissolution Kinetics

11.3.1.2.

Precipitation Kinetics

11.3.1.3.

Microbial Kinetics

11.3.2.

Reactive Transport Models

11.3.2.1.

Coupling Chemistry and Transport

11.3.2.2.

Advection-Dispersion-Reaction

11.3.2.3.

Multi-phase Flow

11.4.

Common Geochemical Codes

11.4.1.

11.4.1.1.

Capabilities and Features

11.4.1.2.

Database Structure

11.4.1.3.

Input File Format

11.4.2.

The Geochemist's Workbench

11.4.2.1.

Graphical Interface

11.4.2.2.

Modeling Capabilities

11.4.2.3.

Visualization Tools

11.4.3.

11.4.3.1.

EPA Development

11.4.3.2.

Strengths and Limitations

11.4.4.

11.4.4.1.

11.4.4.2.

11.4.4.3.

11.5.

Thermodynamic Databases

11.5.1.

Standard Databases

11.5.1.1.

11.5.1.2.

11.5.1.3.

11.5.2.

Database Selection

11.5.3.

Data Quality Assessment

11.5.4.

Custom Database Development

11.6.

Model Construction and Application

11.6.1.

Problem Definition

11.6.1.1.

System Boundaries

11.6.1.2.

Processes to Include

11.6.1.3.

Spatial and Temporal Scales

11.6.2.

Conceptual Model Development

11.6.2.1.

Hydrogeological Framework

11.6.2.2.

Geochemical Processes

11.6.2.3.

Boundary Conditions

11.6.3.

Data Requirements

11.6.3.1.

Water Chemistry Data

11.6.3.2.

Mineralogical Data

11.6.3.3.

Thermodynamic Data

11.6.3.4.

Kinetic Parameters

11.6.4.

11.6.4.1.

Initial Conditions

11.6.4.2.

Boundary Conditions

11.6.4.3.

Parameter Values

11.6.5.

Calibration and Validation

11.6.5.1.

Parameter Estimation

11.6.5.2.

Goodness of Fit

11.6.5.3.

Model Validation

11.6.5.4.

Independent Data Sets

11.6.6.

Sensitivity and Uncertainty Analysis

11.6.6.1.

Parameter Sensitivity

11.6.6.2.

Monte Carlo Methods

11.6.6.3.

Error Propagation

11.6.6.4.

Confidence Intervals

11.7.

Model Applications

11.7.1.

Water Quality Assessment

11.7.2.

Contamination Studies

11.7.3.

Remediation Design

11.7.4.

Geothermal Systems

11.7.5.

CO2 Sequestration

11.7.6.

Nuclear Waste Disposal

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10. Environmental and Applied Aqueous Geochemistry

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1. Introduction to Aqueous Geochemistry