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A Molecular Dynamics Study of Xenon Sorbed in Sodium Y Zeolite. 1. Temperature and Concentration Dependence

Santikary, Prakriteswar and Yashonath, Subramanian and Ananthakrishna, G (1992) A Molecular Dynamics Study of Xenon Sorbed in Sodium Y Zeolite. 1. Temperature and Concentration Dependence. In: Journal of Physical Chemistry, 96 (25). pp. 10469-10477.

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The sorption properties of xenon sorbed in sodium Y zeolite as a function of adsorbate concentration and temperature have been obtained from molecular dynamics simulations. The properties reported include the various site-site a center of cage-center of mass radial distribution functions, distribution of guest-host energy, guest-guest pair and bonding energy, self-diffusion coeffcients, the power spectra, and the distribution of site residence times. The location of the physical adsorption site for xenon is the same as for methane. The guest-host energy distribution function for xenon differs significantly from the bimodal function observed for methane. It is shown that the mean square displacement shows a crossover from ballistic to diffusive behaviour and the activation energy for diffusion is 4.1 kJ/mol. We suggest that the $15-cm^{-l}$ frequency mode seen in the power spectra of the autocorrelation function corresponds to the Xe-Xe dimers. The nonavailability of sorption sites at higher adsorbate concentrations is reflected in the guest-host distribution function, center of cage-center of mass radial distribution function, power spectra, and other properties.

Item Type: Journal Article
Publication: Journal of Physical Chemistry
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Keywords: molecular dynamics;xenon sorbed;sodium Y zeolite
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Dec 2007
Last Modified: 19 Sep 2010 04:42
URI: http://eprints.iisc.ac.in/id/eprint/12781

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