Computer simulation of Xe adsorption in zeolite Y

Vishwas Gupta, H. Ted Davis, Alon V McCormick

Research output: Contribution to journalConference articlepeer-review


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 languageEnglish (US)
Pages (from-to)147-151
Number of pages5
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Dec 1 1996
EventProceedings of the 1996 MRS Spring Meeting - San Francisco, CA, USA
Duration: Apr 8 1996Apr 11 1996


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