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A molecular dynamics study of cage-to-cage migration in sodium Y zeolite: role of surface-mediated diffusion

Yashonath, Subramanian (1991) A molecular dynamics study of cage-to-cage migration in sodium Y zeolite: role of surface-mediated diffusion. In: Journal of Physical Chemistry, 95 (15). pp. 5877-5881.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100168a031


The details of cage-to-cage migration have been obtained from an analysis of the molecular dynamics trajectory of a probe adsorbate. It is observed that particles utilize the region within a radius of 2 angstrom from the window center but with diffusion taking place predominantly at 1.6 angstrom from the window center and a potential energy of nearly -12 kJ/mol. A barrier of about 0.5 kJ/mol is observed for surface-mediated diffusion. Surprisingly, for diffusion without surface mediation for a particle going from one cage center to another, there is an attractive well near the window instead of a barrier. At low adsorbate concentrations and room temperature, the predominant mode for cage-to-cage migration is surface-mediated diffusion. The analysis suggests that particles slide along the surface of the inner walls of the alpha-cages during migration from one cage to another.

Item Type: Journal Article
Publication: Journal of Physical Chemistry
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Keywords: Adsorption;Methane;Neutron;Benzene;Localization;Behavior; Mobility;Liquids.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Date Deposited: 10 Nov 2010 07:09
Last Modified: 10 Nov 2010 07:09
URI: http://eprints.iisc.ac.in/id/eprint/33603

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