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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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.
|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
|Deposited On:||27 Jan 2009 04:08|
|Last Modified:||18 Apr 2009 11:22|
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