Computer simulation of interface potentials: Towards a first principle description of complex interfaces?
Departamento. de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain
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Revised: 15 June 2011
Published online: 30 August 2011
We discuss the feasibility of a hierarchical protocol whereby the description and prediction of adsorbed fluids in confined systems at the mesoscopic scale is achieved by use of interface potentials that are obtained from raw molecular simulation data. Starting from a microscopic description of a fluid’s interface on a flat substrate, we attempt to extract the minimum information that is required in order to predict the behavior of that fluid at larger length scales from coarse grained surface Hamiltonians. A critical assessment of this procedure hinges on controversial aspects of wetting behavior and more generally on the meaning of metastability and instability of thermodynamic systems.
© EDP Sciences, Springer-Verlag, 2011