# Diffusion behaviour of binary mixtures in restricted regions of zeolite NaY from molecular dynamics calculations

Chitra, R and Yashonath, S (1995) Diffusion behaviour of binary mixtures in restricted regions of zeolite NaY from molecular dynamics calculations. In: Chemical Physics Letters, 234 (1-3). pp. 16-20.

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## Abstract

Diffusion coefficients $D_1$ and $D_2$ of a binary mixture of adsorbates of diameters $\sigma_1$ and $\sigma_2$ in the restricted regions of zeolite NaY have been obtained from molecular dynamics simulations. The results suggest that the ratio of the diffusion coefficients $\zeta=D_1/D_2$ exhibit unusual behaviour with an increase in the ratio of diameters $\eta=\sigma_1/\sigma_2:D_1>D_2$ even when $\sigma_1>\sigma_2$. Calculations on a single component adsorbate in zeolite NaY suggest that the diffusion coefficient shows an anomaly when the adsorbate diameter approaches the diameter of the window, the narrowest portion of the porous network. It is shown that the latter result explains the unexpected behaviour in the ratio of diffusion coefficients observed for the binary mixture.

Item Type: Journal Article Copyright of this article belongs to Elsevier. Division of Information Sciences > Supercomputer Education & Research CentreDivision of Chemical Sciences > Solid State & Structural Chemistry Unit 19 Feb 2007 19 Sep 2010 04:35 http://eprints.iisc.ernet.in/id/eprint/9859