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Orientational preference and influence of rotation on methane mobility in one-dimensional channels

Bhide, Shreyas Y and Yashonath, S (2002) Orientational preference and influence of rotation on methane mobility in one-dimensional channels. In: Journal of Chemical Physics, 116 (5). pp. 2175-2183.


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Molecular dynamics investigations of methane in one-dimensional channel systems of AlPO4-5 and the carbon nanotube are reported. Methane shows contrasting orientational preference over 1+3 and 2+2 orientations inside AlPO4-5 and the carbon nanotube. In AlPO4-5, 2+2 orientation is preferred in narrow parts of the channel while 1+3 orientation is predominant in the wider part of the channel. In the carbon nanotube 2+2 is preferred over 1+3 orientation throughout the channel. Thus, the orientation of methane can yield insight into methane–host interactions. Simulations with and without allowing for rotation of methane suggest that rotation aids translational mobility of methane in both the channel systems studied. It is shown that molecules with certain orientations are associated with lower mobility, both in AlPO4-5 and carbon nanotube. Further, translational motion exhibits diffusive behavior for methane in AlPO4-5 and superdiffusive behavior in the carbon nanotube. These results suggest that particular orientation or rotation in general can strongly influence translational mobility of methane in one-dimensional channels. It is seen that levitation effects influence rotational motion in addition to the translational motion.

Item Type: Journal Article
Publication: Journal of Chemical Physics
Publisher: American Institute of Physics
Additional Information: Copyright for this article belongs to American Institute of Physics (AIP).
Department/Centre: Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 22 Nov 2004
Last Modified: 19 Sep 2010 04:17
URI: http://eprints.iisc.ac.in/id/eprint/2344

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