Molecular dynamics investigation of sorption of argon in NaCaA zeolite

Prakriteswar, Santikary and Subramanian, Yashonath (1992) Molecular dynamics investigation of sorption of argon in NaCaA zeolite. In: Faraday Transactions, 88 (4). pp. 1063-1066.

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Abstract

A molecular dynamics calculation of argon in NaCaA zeolite at 393 K and 1 atom per cage is reported. Equilibrium properties such as guest-host interaction energy, guest-guest dimerization and bonding energy, various guest-host and guest-guest radial distribution functions and dynamical properties such as the mean-square displacement, power spectra and diffusion coefficient have been obtained.

Item Type:	Journal Article
Publication:	Faraday Transactions
Publisher:	Royal Soc Chemistry
Additional Information:	Copyright of this article belongs to Royal Soc Chemistry.
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Date Deposited:	05 May 2011 05:53
Last Modified:	05 May 2011 05:53
URI:	http://eprints.iisc.ac.in/id/eprint/37244

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