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Sorbate properties of xenon in cloverite: A molecular dynamics study

Bandyopadhyay, Sanjoy and Yashonath, Subramanian (1994) Sorbate properties of xenon in cloverite: A molecular dynamics study. In: Journal of Solid State Chemistry, 111 (1). pp. 151-156.

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Official URL: http://dx.doi.org/10.1006/jssc.1994.1211


Molecular dynamics calculations on xenon adsorbed in the cubic cavity of cloverite, a gallophosphate, is presented. Guest-host radial distribution functions, guest-host energy distribution functions, power spectra, and diffusion coefficients for xenon are reported at 397, 494, and 716 K. Results suggest that xenon is highly mobile at 700 K. A shift in the peak position of the power spectra toward lower frequency is observed with increase in temperature. (C) 1994 Academic Press, Inc.

Item Type: Journal Article
Publication: Journal of Solid State Chemistry
Publisher: Elsevier science
Additional Information: Copyright of this article belongs to Elsevier science.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Date Deposited: 13 Apr 2011 08:43
Last Modified: 13 Apr 2011 08:43
URI: http://eprints.iisc.ac.in/id/eprint/36816

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