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Structure of Liquid Propionitrile at Interfaces. 1. Molecular Dynamics Simulations

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journal contribution
posted on 16.02.2012 by Shule Liu, Zhonghan Hu, John D. Weeks, John T. Fourkas
The organization of liquid propionitrile at a hydrophilic silica surface and at the liquid–vapor interface has been studied by molecular dynamics simulations. Analysis has been performed on particle densities and the orientations of different bond vectors. At the silica/liquid interface, propionitrile adopts a lipid-bilayer-like structure in which the carbon–nitrogen bond vector has opposite orientations in two sublayers. To explore the influence of the alkyl group on the interfacial structure, we have also studied the methylene–methyl vector orientations and locations of the methyl groups for molecules in the different sublayers. This analysis reveals that liquid propionitrile forms a compact, entangled bilayer at a silica surface, in contrast to the interdigitated bilayer that has been observed previously for acetonitrile.