Geochemical models are used to analyze the chemical reactions in natural or engineered geological systems quantitatively. These models solve a set of mathematic equations based on thermodynamics, kinetics, mass balance, and fluid dynamics. When there is a need for predicting future events and scenarios, geochemical modeling becomes indispensable.
Two important cases of society’s mega-environmental projects are high-level nuclear wastes and CO2 storage in geological repositories. For both of these cases, the chemical reactions on the time scale of at least 10,000 years and their effects on the repository safety need to be evaluated. Industrial applications of geochemical modeling also abound, including groundwater remediation, water treatments, diagenesis related to oil and gas emplacement, enhanced oil recovery, and ore deposit formation. Models allow evaluation of the coupling and feedback among multiple processes in complex systems.
My past projects and contributions in this field are (1) the derivation and estimates of standard thermodynamic properties for F- and Cl- end-member minerals, (OH, F, Cl) mixing properties in hydrous minerals, and binary mixing properties in solids in the barite structure family; (2) the development of CO2 and H2S solubility models. These properties and models are the building blocks of geochemical models; and (3) the application of models to various environmental problems. My current interests include the simulation of CO2-water-rock interactions in geological carbon sequestration and organic-inorganic interactions during oil and gas emplacement. I am particularly interested in using high-performance computing facilities.