Interfaces are ubiquitous in energy-relevant systems.  One important example is the subterranean mineral-fluid interfaces that govern the geochemistry of aquifers and geologic reservoirs in processes such as oil and gas recovery, carbon sequestration, nuclear waste isolation and ore deposit formation.  For over a decade, we have studied mineral-fluid interfaces (specifically, interfaces between the minerals TiO2, SnO2 and SiO2  and fluids such as water and aqueous electrolyte solutions) using a combination of molecular (e.g., X-ray reflectivity, quasi-elastic neutron scattering and neutron spin echo) and bulk (e.g., titration) experimental probes closely integrated with classical molecular dynamics simulations using fluid-solid force fields derived from ab initio calculations. In this presentation, we review our work in this area, as well as present new results on the interfacial structure at the quartz/water interface, the dynamics of water in TiO2 nanopores, and classical density functional theory description of adsorption of organic molecules into mineral nanopores.

Integrated computational and experimental studies of mineral/aqueous interfaces

245th National Meeting (2013)

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