Yashonath, Subramanian and Bandyopadhyay, Sanjoy (1994) Surprising diffusion behaviour in the restricted regions of silicalite. In: Chemical Physics Letters, 228 (1-3). pp. 284-288.
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One of the chief uses of porous materials such as zeolites is in the separation of mixtures of hydrocarbons. Molecular sieve properties of an adsorbate-zeolite system are known to depend on the shape and size of the adsorbate and the dimensions of the channels or cages. Molecular dynamics simulations of simple Lennard-Jones particles in silicalite as a function of the adsorbate diameter show unexpected behaviour; the diffusion coefftcient exhibits a peak when the diameter of the adsorbate approaches the channel diameter. This interesting result implies a breakdown of the geometrical criterion and has far-reaching implications in diverse fields such as diffusion across bio-membranes in cells, separation of mixtures by zeolites and host-guest chemistry.
|Item Type:||Journal Article|
|Additional Information:||The copyright belongs to Elsevier.|
|Department/Centre:||Division of Information Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
|Date Deposited:||14 Jun 2006|
|Last Modified:||19 Sep 2010 04:29|
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