Molecular simulations to study the wetting behavior of octane at water-vapor interface
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We examine two interfacial potential approach based techniques for studying the wetting properties of octane at water vapor interface. Application of the first technique involves examination of spreading of one fluid phase at the interface of other two fluid phases, while the second approach involves investigation of a system, where a liquid phase is spreading/drying from/to vapors, on a substrate. Both techniques involve computation and analysis of density dependence of system's surface free energy and provide the values of interfacial tensions and the contact angles between different fluid phases. In first approach, only spreading calculations prove sufficient to get these values, whereas in second approach, partial wetting and drying regimes are studied separately and the substrate plays an important role. Grand Canonical Monte Carlo simulations are used to calculate the required free energy curves. The methods and calculations used in this work are general, and can be applied to other molecular systems as well. For both the techniques investigated, we find a good agreement between the results for interfacial tensions obtained from three phase spreading simulations with that of two phase spreading and drying simulations at 400.16 K.