Monte Carlo simulations of confined hard sphere fluids | Zendy

Gerd E. SchröderTurk | Zendy; S. Kuczera | Zendy; D. Hörndlein | Zendy; Florian Krach | Zendy; Thorsten Hiester | Zendy; Klaus Mecke | Zendy

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Monte Carlo simulations of confined hard sphere fluids

Author(s) -

Gerd E. SchröderTurk,

S. Kuczera,

D. Hörndlein,

Florian Krach,

Thorsten Hiester,

Klaus Mecke

Publication year - 2010

Publication title -

physics procedia

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.26

H-Index - 61

ISSN - 1875-3892

DOI - 10.1016/j.phpro.2010.01.211

Subject(s) - monte carlo method , statistical physics , kinetic monte carlo , monte carlo molecular modeling , computer science , physics , markov chain monte carlo , statistics , mathematics

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

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