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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Abstract
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 |
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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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