Nano Archive

Structure and dynamics of confined water inside narrow carbon nanotubes

Mukherjee, Biswaroop and Maiti, Prabal. K. and Dasgupta, Chandan and 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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Official URL: http://www.ingentaconnect.com/content/asp/jnn/2007...

Abstract

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
Subjects:Material Science > Functional and hybrid materials
Physical Science > Nanophysics
Material Science > Nanofabrication processes and tools
Analytical Science > Nanotechnology for sensing and actuating
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:3919
Deposited By:JNCASR
Deposited On:27 Jan 2009 04:08
Last Modified:18 Apr 2009 11:22

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