Nano Archive

Strongly Anisotropic Orientational Relaxation of Water Molecules in Narrow Carbon Nanotubes and Nanorings

Mukherjee, Biswaroop and Maiti, Prabal K. and Dasgupta, Chandan and Sood, Ajay K. (2008) Strongly Anisotropic Orientational Relaxation of Water Molecules in Narrow Carbon Nanotubes and Nanorings. ACS-Nano, 2 (6). pp. 1189-1196.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/nn800182v

Abstract

Molecular dynamics simulations of the orientational dynamics of water molecules confined in narrow carbon nanotubes and nanorings reveal that confinement leads to strong anisotropy in the orientational relaxation. The relaxation of the aligned dipole moments, occurring on a time scale of nanoseconds, is 3 orders of magnitude slower than that of bulk water. In contrast, the relaxation of the vector joining the two hydrogens is ten times faster compared to bulk, with a time scale of about 150 fs. The slow dipolar relaxation is mediated by the hopping of orientational defects, which are nucleated by the water molecules outside the tube, across the linear water chain.

Item Type:Article
Subjects:Physical Science > Nanophysics
Material Science > Nanostructured materials
Material Science > Nanochemistry
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:4393
Deposited By:JNCASR
Deposited On:02 Apr 2009 11:24
Last Modified:02 Apr 2009 11:24

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