Bhattasharjee, Biplab and Yashonath, SubramanIan (1997) Dependence of diffusion properties in zeolites Y and A: a search in the sorbate interaction parameter space. In: Molecular Physics, 90 (6). pp. 889-894.
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Abstract
Molecular dynamics simulations have been carried out at room temperature on spherical monatomic sorbates in zeolites Y and A. A search has been made in the sorbate Lennard - Jones $\epsilon_{ss}-\sigma_{ss}$ parameter space to see the variation of three properties, namely, rate of intercage di€ usion $(k_c)$, rate of cage visits $(k_v)$ and diffusion coefficient (D). The results suggest that the three properties show a decrease with increase in $\epsilon_{ss}$ for all values of $\sigma_{ss}$ except for $k_c$ at the value of $\sigma_{ss}$ corresponding to the tight fit parameter $\gamma \approx 1$. These results for kc are consistent with earlier work indicating the existence of a diffusion anomaly or a levitation effect. The absence of such behaviour on the part of $k_v$ and D seems to suggest that a diffusion anomaly may be strongly temperature dependent.
Item Type: | Journal Article |
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Publication: | Molecular Physics |
Publisher: | Taylor & Francis |
Additional Information: | Copyright of this article belongs to the Taylor & Francis |
Department/Centre: | Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
Date Deposited: | 27 Mar 2007 |
Last Modified: | 19 Sep 2010 04:35 |
URI: | http://eprints.iisc.ac.in/id/eprint/9878 |
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