Monte Carlo simulations of confined hard sphere fluids

We describe a grand-canonical Monte Carlo simulation of a hard sphere fluid confined to porous media with arbitrary pore shape. The pore geometry is given by a triangulated surface representation of the solid-void interface. This algorithm is developed to study the dependence of thermodynamic quanti...

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Bibliographic Details
Main Authors: Schröder-Turk, G.E., Kuczera, S., Hörndlein, D., Krach, F., Hiester, T., Mecke, K.
Format: Conference Proceeding
Language:English
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Summary:We describe a grand-canonical Monte Carlo simulation of a hard sphere fluid confined to porous media with arbitrary pore shape. The pore geometry is given by a triangulated surface representation of the solid-void interface. This algorithm is developed to study the dependence of thermodynamic quantities, such as the average density and adsorption, on the shape of the pore. Particular pore shape geometries that are analysed are the labyrinthine domains bounded by so-called triply-periodic minimal surfaces.
ISSN:1875-3892
1875-3892
DOI:10.1016/j.phpro.2010.01.211