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Study of translational and rotational mobility and orientational preference of ethane in one-dimensional channels

Bhide, Shreyas Y and Yashonath, S (2002) Study of translational and rotational mobility and orientational preference of ethane in one-dimensional channels. In: Journal of Physical Chemistry A, The, 106 (38). pp. 7130-7137.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp020101e


Structural and dynamical properties of ethane in one-dimensional channels of AlPO4-5 and carbon nanotube have been investigated at dilute concentration with the help of molecular dynamics simulation. Density distributions and orientational structure of ethane have been analyzed. Repulsive interactions seem to play an important role when ethane is located in the narrow part of the AlPO4-5 channel. In AlPO4-5, parallel orientation is predominant over perpendicular orientation except when ethane is located in the broader part of the channel. Unlike in the case of single-file diffusion, our results in carbon nanotube show that at dilute concentrations the mean squared displacement, mu(2)(t) approximate to t(alpha), alpha = 1.8. The autocorrelation function for the z-component of angular velocity of ethane in space-fixed frame of reference shows a pronounced negative correlation. This is attributed to the restriction in the movement of ethane along the x- and y- directions. It is seen that the ratio of reorientational correlation times does not follow the Debye model for confined ethane but it is closer to the predictions of the Debye model for bulk ethane.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Interdisciplinary Research > Supercomputer Education & Research Centre
Depositing User: Ms V Mangala
Date Deposited: 28 Jul 2011 05:27
Last Modified: 28 Jul 2011 05:27
URI: http://eprints.iisc.ac.in/id/eprint/39430

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