Artículo
Mean properties and free energy of a few hard spheres confined in a spherical cavit
Fecha de publicación:
09/2014
Editorial:
American Institute of Physics
Revista:
Journal of Chemical Physics
ISSN:
0021-9606
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is also taken as the thermal bath so that the system thermalizes by collisions with the wall. In that way, these systems of two, three, and four particles, are considered in the canonical ensemble. We characterize various mean and thermal properties for a wide range of number densities. We study the density profiles, the components of the local pressure tensor, the interface tension, and the adsorption at the wall. This spans from the ideal gas limit at low densities to the high-packing limit in which there are significant regions of the cavity for which the particles have no access, due the conjunction of excluded volume and confinement. The contact density and the pressure on the wall are obtained by simulations and compared to exact analytical results. We also obtain the excess free energy for N = 4, by using a simulated-assisted approach in which we combine simulation results with the knowledge of the exact partition function for two and three particles in a spherical cavity.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Urrutia, Ignacio; Pastorino, Claudio; Mean properties and free energy of a few hard spheres confined in a spherical cavit; American Institute of Physics; Journal of Chemical Physics; 141; 12; 9-2014; 124905-124915
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