Understanding the microscopic properties of hydrogen-bonding (HB) liquids at solid-liquid interfaces is important for many chemical and biological processes. Liquid water has been the popular subject of numerous experimental and computational studies due to the reason that the properties of water at solid-liquid interfaces play an important role in ion adsorption/desorption processes on solid substrates, diffusion of ions in nanopores, biological membranes, and ion channels. One interface that receives significant attention is that between liquid water and metal oxides. Many oxide surfaces are used either as catalysts or as support for heterogeneous metal catalysts. Interfacial water may in some cases improve the catalytic properties for those materials. In addition, water � mineral oxide chemistry is thought to determine hydrodynamic properties and reactivity in the earth subsurface. The properties of interfacial water formed on magnesium, on alumina, and on silicon dioxide surfaces are studied and compared using all-atom equilibrium molecular dynamics (MD) simulations.While numerous research efforts in the field of liquid water at solid-liquid interfaces are available, including ours, only a few investigations have been carried out for other HB liquids, including alcohols. Several industrial, geophysical, petroleum, and environmental applications employ amphiphilic molecules at contact with solid substrates. These molecules could act as lubricants, or could dislocate other adsorbed fluids. In an attempt to document the behavior of HB fluids at interfaces, the structural and dynamical properties of ethanol within thin liquid films formed on two alumina surfaces � C-plane (0001) and R-plane (1102) terminations of the hydroxylated a-Al2O3 � at ambient conditions using equilibrium MD simulations are investigated. Recent experimental sum frequency vibrational spectroscopy (SFVS) data reported by Shen et al. [J. Phys. Chem. Lett. 2011  , 2, 1831] for ethanol on the (1102) alumina surface will be used to validate our predictions.

Hydrogen-bonding liquids simulated at mineral surfaces

246th National Meeting (2013)

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