The molecular simulation of water in confined geometries has been an abiding theme of Jay Rasaiah's research. These simulations not only visualize molecular scale structure, but also inform interfacial molecular spectroscopy, exploring structural details experiment cannot fully resolve, while providing tests of the assumptions underlying predictive models of interfacial chemistry. This approach will be illustrated through our own recent studies of water in the interlayer nanopores of clay minerals (smectites), which are highly-reactive layer type nanoparticles found in natural earth materials and environmental barriers. We report detailed molecular dynamics simulations elucidating the structure of water and the electrical double layer near smectite siloxane surfaces, which possess both hydrophyllic sites and hydrophobic patches, then use our results to examine a surface complexation model widely used to describe cation adsorption by the hydrophyllic sites. Finally, we preview our very recent results using methane as a probe of the hydrophobic patches on siloxane surfaces.

Molecular simulations of water in clay mineral nanopores

248th National Meeting (2014)

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