Title: Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials
Authors: Van Erp, Titus ×
Dubbeldam, David
Caremans, Tom P
Calero, Sofia
Martens, Johan #
Issue Date: Jul-2010
Publisher: Amer chemical soc
Series Title: Journal of physical chemistry letters vol:1 issue:14 pages:2154-2158
Abstract: We devise an efficient Monte Carlo scheme to study the adsorption of a multicomponent gas in a nanoporous material. The configurational bias move is, extended by a novel replica exchange procedure where the configurations of the different simulations describing one particular gas content are being swapped. For chiral mixtures, the efficiency can be further improved using the chiral inversion move. The method is demonstrated for an Ising-type model and a complicated realistic zeolite system.
ISSN: 1948-7185
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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