Translational-orientational coupling during passage of methane through the bottleneck in zeolite A

Chitra, R. ; Anil Kumar, A. V. ; Yashonath, S. (2001) Translational-orientational coupling during passage of methane through the bottleneck in zeolite A The Journal of Chemical Physics, 114 (1). pp. 11-14. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v114/i1/p11_s...

Related URL: http://dx.doi.org/10.1063/1.1334956

Abstract

Diffusion of a five-site model of methane within porous zeolite A has been investigated by molecular dynamics simulation using potential available in the literature. Equilibrium and dynamical quantities especially those relating to the orientational degrees of freedom of methane have been computed. Methane exhibits interesting orientational preference during intercage diffusion through the eight-membered window which is the rate determining step for diffusion. A predominance of (2+2) orientation in place of (1+3) orientation is seen suggesting a strong translational-orientational coupling. This suggests that orientational motion might strongly influence the translational diffusivity of methane.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Surface Diffusion; Zeolites; Molecular Dynamics Method
ID Code:55808
Deposited On:19 Aug 2011 05:46
Last Modified:19 Aug 2011 05:46

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