Volume 106, 1997
From the journal:

Faraday Discussions

Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites

Ve′ronique Lachet,   Anne Boutin,   Bernard Tavitian  and  Alain H. Fuchs  

Abstract

The selective adsorption of xylene isomers in sodium Y faujasite has been studied by grand canonical Monte Carlo simulation. Biased particle insertions and deletions were implemented to allow simulation of the adsorption of such complex molecules. For mixtures, a new method including orientational biased swap moves was proposed. Such algorithms were found to improve the efficiency significantly. m-Xylene was found to be adsorbed preferentially and the p-xylene/m-xylene selectivity predicted from the simulations was in good agreement with experiment. A detailed structural analysis of the adsorbed phases is presented.

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Article information

DOI
https://doi.org/10.1039/A701490B
Article type
Paper

Faraday Discuss., 1997,106, 307-323

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Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites

V. Lachet, A. Boutin, B. Tavitian and A. H. Fuchs, Faraday Discuss., 1997, 106, 307 DOI: 10.1039/A701490B

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