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Jump Reorientation of Water Molecules Confined in Narrow Carbon Nanotubes

Mukherjee, Biswaroop and Maiti, Prabal K and Dasgupta, Chandan and Sood, AK (2009) Jump Reorientation of Water Molecules Confined in Narrow Carbon Nanotubes. In: Journal Of Physical Chemistry B, 113 (30). pp. 10322-10330.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp904099f


We used molecular dynamics (MD) simulations to study the reorientational dynamics of water molecules confined inside narrow carbon nanotubes immersed in a bath of water. Our simulations show that the confined water molecules exhibit bistability in their reorientational relaxation, which proceeds by angular jumps between the two stable states. The angular jump of a water molecule in the bulk involves the breaking of a hydrogen bond with one of its neighbors and the formation of a hydrogen bond with a different neighbor. In contrast, the angular jump of a confined water molecule corresponds to an interchange of the two hydrogen atoms that can form a hydrogen bond with the same neighbor. The free energy barrier between these two states is a few k(B)T. The analytic solution of a simplified two-state jump model that qualitatively explains the reorientational behavior observed in simulations is also presented.

Item Type: Journal Article
Additional Information: Copy rights of this article belongs toAmerican Chemical Society.
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 27 Aug 2009 06:00
Last Modified: 19 Sep 2010 05:40
URI: http://eprints.iisc.ac.in/id/eprint/22072

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