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.Full text not available from this repository.
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|
|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|
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