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Computer Simulation of Xe adsorption in Zeolite Y

Published online by Cambridge University Press:  10 February 2011

Vishwas Gupta ,
H. Ted Davis  and
Alon V. McCormick
Vishwas Gupta
Affiliation:
Department of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue S.E., Minneapolis, MN55455
H. Ted Davis
Affiliation:
Department of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue S.E., Minneapolis, MN55455
Alon V. McCormick
Affiliation:
Department of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue S.E., Minneapolis, MN55455
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Abstract

Computer modeling of fluids in zeolites can provide a detailed molecular level understanding of the process of adsorption and diffusion under the influence of the 3-D potential field and the confinement offered by the crystal structure. We have shown that there is a strong link between the location, geometry and energetics of sites and the observed thermodynamics and spectroscopy of the adsorbates. Here we report on the modeling of Xe in zeolite Y, which is of interest both because it is commercially important and because it offers two distinct adsorption sites.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 431: Symposium P – Microporous and Macroporous Materials , 1996 , 147
Copyright
Copyright © Materials Research Society 1996

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