Jump reorientation of water molecules confined in narrow carbon nanotubes

Mukherjee, Biswaroop ; Maiti, Prabal K. ; Dasgupta, Chandan ; Sood, A. K. (2009) Jump reorientation of water molecules confined in narrow carbon nanotubes Journal of Physical Chemistry B, 113 (30). pp. 10322-10330. ISSN 1089-5647

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

Related URL: http://dx.doi.org/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 kBT. The analytic solution of a simplified two-state jump model that qualitatively explains the reorientational behavior observed in simulations is also presented.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:22890
Deposited On:25 Nov 2010 13:54
Last Modified:28 May 2011 08:45

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