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

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