Computer simulation of Xe adsorption in zeolite Y

Vishwas Gupta; H. Ted Davis; Alon V McCormick

Computer simulation of Xe adsorption in zeolite Y

Vishwas Gupta, H. Ted Davis, Alon V McCormick

Chemical Engineering and Materials Science

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English (US)
Pages (from-to)	147-151
Number of pages	5
Journal	Materials Research Society Symposium - Proceedings
Volume	431
State	Published - Dec 1 1996
Event	Proceedings of the 1996 MRS Spring Meeting - San Francisco, CA, USA Duration: Apr 8 1996 → Apr 11 1996

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title = "Computer simulation of Xe adsorption in zeolite Y",

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.",

author = "Vishwas Gupta and Davis, {H. Ted} and McCormick, {Alon V}",

year = "1996",

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day = "1",

language = "English (US)",

volume = "431",

pages = "147--151",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Proceedings of the 1996 MRS Spring Meeting ; Conference date: 08-04-1996 Through 11-04-1996",

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T1 - Computer simulation of Xe adsorption in zeolite Y

AU - Gupta, Vishwas

AU - Davis, H. Ted

AU - McCormick, Alon V

PY - 1996/12/1

Y1 - 1996/12/1

N2 - 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.

AB - 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.

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M3 - Conference article

AN - SCOPUS:0030384383

VL - 431

SP - 147

EP - 151

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

SN - 0272-9172

T2 - Proceedings of the 1996 MRS Spring Meeting

Y2 - 8 April 1996 through 11 April 1996

ER -