Molecular dynamics  simulations were carried out to study the interfacial properties between  the [bmim][PF6] ionic liquid and normal alcohols of various alkyl chain  lengths. In this study, all-atom polarizable potential models were  employed to describe the intermolecular interactions. The detailed  structural properties of the interfacial layers was studied by analyzing  the density and charges profiles, molecular conformations, and the  radial and angular distribution functions. The presence of the nonpolar  interfacial layer observed by experiment will be addressed. The  dynamical properties were investigated via the survival probability,  diffusion coefficients, and the orientational correlation functions. The  influence of alkyl chain length of alcohol on the interfacial properties will also  be examined.

Computational studies of the alcohol-ionic liquid interfaces

244th National Meeting (2012)

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