Mukherjee, B and Maiti, PK and Dasgupta, C and Sood, AK (2007) Structure and dynamics of confined water inside narrow carbon nanotubes. In: Journal of Nanoscience and Nanotechnology, 7 (6). pp. 1796-1799.
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We have performed atomistic molecular dynamics (MD) simulations of water molecules inside narrow, open-ended carbon nanotubes placed in a bath of water molecules. The radius of the tube is such that only a single file of water molecules is allowed inside the tube. The confined water molecules are shown to be positionally ordered even at a temperature of 300 K. The calculated mean-square displacement (MSD) of the confined water molecules reveals that initially the water molecules undergo ballistic motion that crosses over to normal (Fickian) diffusion at longer times. We also develop a random-walk model in 1 D for the motion of a cluster of water molecules inside the nanotube. The agreement of the MSD calculated from the MD simulation and from the 1D random-walk model establishes the occurrence of normal diffusion of water molecules even in a tube where single-file diffusion is expected.
| Item Type: | Journal Article |
|---|---|
| Publication: | Journal of Nanoscience and Nanotechnology |
| Publisher: | American Scientific Publishers |
| Additional Information: | Copyright of this article belongs to American Scientific Publishers. |
| Department/Centre: | Division of Physical & Mathematical Sciences > Physics |
| Date Deposited: | 03 Aug 2007 |
| Last Modified: | 02 Feb 2012 09:29 |
| URI: | http://eprints.iisc.ac.in/id/eprint/11645 |
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