Dependence of diffusion properties in zeolites Y and A: a search in the sorbate interaction parameter space

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.

PDF Dependence_of-261.pdf Restricted to Registered users only Download (179kB) | Request a copy

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
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

Actions (login required)

View Item