Aqueous Geochemical Modeling

Computer-based quantitative modeling of chemical reactions occurring in porous media between water and solid medium

Water-Rock Interaction

Chemical reactions between solutes in water, and between solutes and solids (minerals and/or salts)

Transient (speciation) or time-evolving (kinetic)

Speciation: equilibrium-condition calculation of solutes

Kinetic: evolution of water composition due to disequilibrium-driven reactions between solutes and solids

Reactive-Transport Modeling

Alteration of water composition, and composite media texture and composition, due to water moving through the system

Configurations in 1D, 2D, and 3D

Isothermal or heat flux (conductive and advective) conditions

Composite Textural & Compositional Solid Media Model

Porous media are described as composites of grains with geometric shapes and dimensions

Can be set with statistically distributed population of grains

Grain size and volume evolve according to reaction rates

Model petrophysical properties (porosity, permeability, tortuosity, density, thermal properties, etc.) that change with time

Diffusion-Reaction System

Bands and patterns: diffusion-driven infiltration of chemicals into a gel or porous medium

Cross-diffusion of solutes, or uni-directional infiltration into reactant-embedded medium

1D, 2D, and 3D: special cases of reactive-transport system

Evaporation and Water Mixing

Lacustrine (lake) environment models, sabkhas, etc.

Evaporation removes H2O and concentrates solutes in the remaining water

Additional mass (as solutes) added through contributing tributaries or hydrothermal sources

Induce precipitation of salts and minerals when their saturations are exceeded

Isotopes and Trace Elements

Fractionation and partition, between water and minerals

Varying isotope and tracement element values and quantities modeled as zoning in minerals