Computer simulation of interface potentials: towards a first principle description of complex interfaces?
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 fl...
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2011 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/43514 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/43514 |
| Access Level: | acceso abierto |
| Palabra clave: | 544 Superficies (Física) Química física (Química) 2211.28 Superficies |
| Sumario: | 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. |
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