Computation of interfacial properties via grand canonical transition matrix Monte Carlo simulation

The Journal of Chemical Physics
Eric M Grzelak, Jeffrey R Errington

Abstract

We examine two free-energy-based methods for studying the wetting properties of a fluid in contact with a solid substrate. Application of the first approach involves examination of the adsorption behavior of a fluid at a single substrate, while the second technique requires investigation of the properties of a system confined between two parallel substrates. Both of the techniques rely upon computation and analysis of the density dependence of a system's surface free energy and provide the contact angle and solid-vapor and solid-liquid interfacial tensions for substrate-fluid combinations within the partial wetting regime. Grand canonical transition matrix Monte Carlo simulation is used to obtain the required free-energy curves. The methods examined within this work are general and are applicable to a wide range of molecular systems. We probe the performance of the methods by computing the interfacial properties for two systems in which an atomistic fluid interacts with a fcc crystal. For both of the systems studied we find good agreement between our results and those obtained via the mechanical definition of the interfacial tension.

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Citations

Jul 31, 2009·Journal of Biomechanical Engineering·Vincent K ShenThomas M Truskett
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Apr 25, 2008·The Journal of Chemical Physics·A GhoufiP Malfreyt
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