Interfacial structure and reactivity of minerals in aqueous environments control many important geochemical processes.  Basal surfaces and interlayers of clay minerals, in particular, provide structurally-constrained interfacial environments to better evaluate these complex processes.  We have used large-scale classical molecular dynamics simulations to examine the interfacial structure and adsorption behavior associated with smectite and kaolinite phases.  The models provide insights into the wettability of different fluids, including water, electrolyte solutions, and supercritical carbon dioxide, on aluminosilicate surfaces.  Modeling results suggest the influence of clay mineral composition, layer structure and charge, and adsorbed species on interfacial structure, interfacial tension, contact angle, and related properties.  Similarly, molecular models of nanoconfined water and hydrated cations within the clay interlayer reveal a dynamics between cation hydration and the adsorption of the cation at the clay surface.

Structure and dynamics of interfacial fluids associated with clay minerals

247th National Meeting (2014)

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