Authors: Mukherjee, Biswaroop; Maiti, Prabal K.; Dasgupta, Chandan; Sood, A.K.

Source: Journal of Nanoscience and Nanotechnology, Volume 7, Number 6, June 2007 , pp. 1796-1799(4)

Publisher: American Scientific Publishers

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.

Keywords: CONTINUOUS-TIME RANDOM WALK; DISCRETE-TIME RANDOM WALK; HYDROPHOBIC PORE; WATER CONDUCTION; HYDROGEN BOND ENERGY

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jnn.2007.718

Publication date: 2007-06-01

More about this publication?

• Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
• Editorial Board
• Information for Authors
• Subscribe to this Title
• Terms & Conditions
• ingentaconnect is not responsible for the content or availability of external websites

Related content

• In this: publication
• By this: publisher
• In this Subject: Technology
• By this author: Mukherjee, Biswaroop ;  Maiti, Prabal K. ;  Dasgupta, Chandan ;  Sood, A.K.

Website © Publishing Technology. Article copyright remains with the publisher, society or author(s) as specified within the article.

• Terms and conditions
• Privacy policy
• Information for advertisers