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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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|
|Additional Information:||Copyright of this article belongs to American Chemical Society.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Information Sciences > Supercomputer Education & Research Centre
|Date Deposited:||10 Nov 2010 07:09|
|Last Modified:||10 Nov 2010 07:09|
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