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). 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 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:||Physical Science > Nanophysics|
Material Science > Nanostructured materials
Material Science > Nanochemistry
|Divisions:||Faculty of Engineering, Science and Mathematics > School of Physics|
Faculty of Engineering, Science and Mathematics > School of Chemistry
|Deposited On:||02 Apr 2009 11:23|
|Last Modified:||02 Apr 2009 11:23|
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