Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations

QI Wen-peng; TU Yu-song; WAN Rong-zheng; FANG Hai-ping

doi:10.3879/j.issn.1000-0887.2011.09.002

Volume 32 Issue 9

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QI Wen-peng, TU Yu-song, WAN Rong-zheng, FANG Hai-ping. Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations[J]. Applied Mathematics and Mechanics, 2011, 32(9): 1030-1036. doi: 10.3879/j.issn.1000-0887.2011.09.002

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Water Molecules Exiting a Carbon Nanotube Driven by Special Water Dipole Orientations

doi: 10.3879/j.issn.1000-0887.2011.09.002

1.
Department of Physics, Shandong University, Jinan 250100, P. R. China;
Institute of Systems Biology, Shanghai University, Shanghai 200444, P. R. China;

Received Date: 2011-04-29
Rev Recd Date: 2011-05-24
Publish Date: 2011-09-15

Abstract

Abstract

One-dimensional ordered water molecules entering and exiting a carbon nanotube with appropriate radius were studied by molecular dynamics simulations.It was found that a water molecule near the nanotube end was more likely to be expelled from the nanotube if its dipole was almost aligned perpendicular to the nanotube axis.The key to this observation is that those water molecules are closer to the wall of nanotube away from the equilibrium position of Lennar-Jones potential,so that the interaction energy for those water molecules is relatively high.There are two particular structures of the perpendicular water depending on the dipole direction of the adjacent water molecule in the nanotube.Although the probabilities of these structures are quite small,their contributions to the net flux across the nanotube end are approximately equal to the predominant structures.The findings show the possibility of controlling the water flow by regulating the dipole directions of water molecules inside the nanochannels.
- water,
- carbon nanotube,
- single-file water chain,
- Lennard-Jones (LJ) interaction

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References(31)

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