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Molecular Configurations and Solvation Forces in Confined Alkane Films

  • Jee-Ching Wang (a1) and Kristen A. Fichthorn (a1)

Abstract

We review the results of two studies [1,2] aimed at clarifying the surface forces of con fined fluids. In the first study [1], molecular-dynamics simulations are used to study the influence of chain branching on the molecular configurations of alkane films physically adsorbed on a solid surface. The symmetric n-decane molecules exhibit strong layering, while t-butyl-hexane films have a novel pillared-layered structure, in which a few randomly distributed molecules orient themselves with the t-butyl end near the surface and the alkyl tail perpendicular to the surface. These molecules are surrounded by parallel, layered molecules. In the second study [2], we outline the development of a new NP AT ensemble method, with advantages for simulating confined fluids. For confined Lennard-Jones particles simulated with the new method, clear oscillatory solvation-force profiles and step-like dependencies of the number of confined molecules on surface separation were observed. As the parallel pressure increases, the oscillations in solvation forces are enhanced and tend to become repulsive.

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Molecular Configurations and Solvation Forces in Confined Alkane Films

  • Jee-Ching Wang (a1) and Kristen A. Fichthorn (a1)

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