Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite
Article Abstract:
A study was conducted to analyze the features of p-xylene and my-xylene adsorbed in sodium Y faujasite using grand canonical Monte Carlo simulation. The adsorption isotherms of complex molecules were calculated based on the biased particle insertions and deletions. A unit cell of zeolite was utilized to establish the simulation box and periodic boundary conditions. Results indicated a novel adsorption site in the supercage of the zeolite found in front of the sodium cations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Energetics and structures of fluoro- and chlorofluorocarbons in zeolites: force field development and Monte Carlo simulations
Article Abstract:
A study was conducted to analyze the energetics and structures of fluoro- and chlorofluorocarbons in zeolites. The major features of fluorocarbon adsorption were rationalized based on the respective components of the total adsorption energies and the analysis of host-guest pair functions. Results indicated very good agreement between experiment and simulation for the selection of fluoro-, fluorochloro-, and hydrofluorocarbon/zeolite systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Monte Carlo simulation of sorption equilibria for nitrogen and oxygen on LiLSX zeolite
Article Abstract:
LiLSX zeolite structures were examined using Monte Carlo simulation of sorption of nitrogen and oxygen.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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