Structure and dynamics of confined water inside narrow carbon nanotubes

Mukherjee, Biswaroop ; Maiti, K. Prabal ; Dasgupta, Chandan ; Sood, A. K. (2007) Structure and dynamics of confined water inside narrow carbon nanotubes Journal of Nanoscience and Nanotechnology, 7 (6). pp. 1796-1799. ISSN 1533-4880

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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 1D 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:Article
Source:Copyright of this article belongs to American Scientific Publishers.
Keywords:Continuous-time Random Walk; Discrete-time Random Walk; Hydrophobic Pore; Water Conduction; Hydrogen Bond Energy
ID Code:22892
Deposited On:25 Nov 2010 13:53
Last Modified:28 May 2011 09:16

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