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Rotational motion of methane within the confines of zeolite NaCa A: Molecular dynamics and ab initio calculations

Kumar, Anil AV and Yashonath, S and Sluiter, Marcel and Kawazoe, Yoshiyuki (2002) Rotational motion of methane within the confines of zeolite NaCa A: Molecular dynamics and ab initio calculations. In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 65 (1). 011203/1-6.

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Abstract

Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio calculations have been reported. Methane shows a preferential orientation during its passage through the eight-ring window. Partial freezing of certain rotational degrees of freedom is observed during the passage of methane through the eight-ring window, which acts as a bottleneck for diffusion of methane. Both the orientation and the rotational motion of methane and its experimental verification can indicate the accuracy of the intermolecular potential between methane and zeolite employed in this study. Intracage motion of methane shows that methane performs a rolling motion rather than a sliding motion within the supercage.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to American Physical Society (APS).
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 10 Dec 2004
Last Modified: 19 Sep 2010 04:12
URI: http://eprints.iisc.ernet.in/id/eprint/427

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