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Anomalous diffusion of linear and branched pentanes within zeolite NaY

Bhide, Shreyas Y and Yashonath, S (2004) Anomalous diffusion of linear and branched pentanes within zeolite NaY. In: Molecular Physics, 102 (9 & 10). pp. 1057-1066.

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Official URL: http://www.tandfonline.com/doi/abs/10.1080/0026897...


Molecular dynamics studies of n-pentane and iso-pentane in zeolite NaY are reported. Radial distribution of the pentane isomers within the supercage, angle distribution of the end-to-end vector with the radial vector, distribution of end-to-end distance in the two isomers, average guest-zeolite interaction energy, properties during intercage migration event, diffusivity, autocorrelation function for the centre of mass and angular velocities are reported. Results suggest that iso-pentane has a higher diffusivity and lower activation energy than n-pentane. This surprising result is attributed to the need for change from trans to gauche during intercage migration in the case of n-pentane. This is suggested by the increase in gauche population in n-pentane near the window while no such increase is observed in iso-pentane. Another reason for the higher diffusivity of iso-pentane appears to be due to the similarity of the cross-sectional diameter of iso-pentane with the diameter of the 12-ring window

Item Type: Journal Article
Publication: Molecular Physics
Publisher: Taylor and Francis Group
Additional Information: Copyright of this article belongs to Taylor and Francis Group.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 27 Dec 2004
Last Modified: 01 Mar 2012 10:11
URI: http://eprints.iisc.ac.in/id/eprint/2474

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