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)|
|Number of pages||5|
|Journal||Materials Research Society Symposium - Proceedings|
|State||Published - Dec 1 1996|
|Event||Proceedings of the 1996 MRS Spring Meeting - San Francisco, CA, USA|
Duration: Apr 8 1996 → Apr 11 1996