(119c) Monte Carlo Simulation Methods for Calculating the Interfacial Properties of Fluid Mixtures near a Solid Surface

Fluid mixtures are known to exhibit a rich variety of wetting behavior near a solid surface. In this presentation we describe our recent efforts to study this phenomenon with the help of molecular simulation. We focus on methodological developments that enable one to compute interfacial properties in an efficient manner. Our basic approach involves calculating the surface excess free energy (also known as the interface potential) as a function of the surface density of the fluid. The interface potential provides information regarding qualitative wetting features (such as wetting regime and order of wetting) as well as  access to quantitative information, such as the contact angle and interfacial tensions. We outline several strategies for acquiring the components of the interface potential that are necessary to evaluate interfacial properties of interest.  We demonstrate the utility of these methods by computing various interfacial properties of two Lennard-Jones mixtures, one of which shows surface-induced demixing.