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 Journal of Physical Chemistry, 95 (15). pp. 5877-5881. ISSN 0022-3654

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

Related URL: http://dx.doi.org/10.1021/j100168a031

Abstract

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 α-cages during migration from one cage to another.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:55847
Deposited On:19 Aug 2011 05:39
Last Modified:19 Aug 2011 05:39

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