Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO2(s) model revisited
We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two interfaces that are usually present in a simulation setup, effectively establishing semi-infinite boundary conditions that are appropriate for the stu...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2012 |
| País: | España |
| Institución: | Universidad de Huelva (UHU) |
| Repositorio: | Arias Montano. Repositorio Institucional de la Universidad de Huelva |
| Idioma: | inglés |
| OAI Identifier: | oai:ariasmontano.uhu.es:10272/17384 |
| Acceso en línea: | http://hdl.handle.net/10272/17384 |
| Access Level: | acceso abierto |
| Palabra clave: | Long-range corrections Monte Carlo Interfacial properties Surface tension Wandering Interface Method Solid-liquid interface |
| Sumario: | We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two interfaces that are usually present in a simulation setup, effectively establishing semi-infinite boundary conditions that are appropriate for the study of the interface between two infinite bulk phases. Using the wandering interface method, we calculate surface free energies of vapor–liquid, wall–liquid, and wall–vapor interfaces for a model of Lennard– Jones argon adsorbed on solid carbon dioxide. The results are employed as input to Young’s equation, and the wetting temperature located. This estimate is compared with predictions from the method of effective interface potentials and good agreement is found. Our results show that truncating Ar–Ar interactions at two and a half molecular diameters results in a dramatic decrease of the wetting temperature of about 40%. |
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