中国物理B ›› 2007, Vol. 16 ›› Issue (2): 335-339.doi: 10.1088/1009-1963/16/2/011

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The structure and dynamics of water inside armchair carbon nanotube

陆杭军1, 周晓艳2   

  1. (1)Department of Physics, Zhejiang Normal University, Jinhua 321004, China;Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800,China; (2)Department of Physics, Zhejiang Normal University, Jinhua 321004, China
  • 收稿日期:2006-06-16 修回日期:2006-08-31 出版日期:2007-02-20 发布日期:2007-02-20

The structure and dynamics of water inside armchair carbon nanotube

Zhou Xiao-Yan(周晓艳)a)† and Lu Hang-Jun(陆杭军)a)b)   

  1. a Department of Physics, Zhejiang Normal University, Jinhua 321004, China; b Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
  • Received:2006-06-16 Revised:2006-08-31 Online:2007-02-20 Published:2007-02-20

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摘要： In this paper we present some simulation results about the behaviour of water molecules inside a single wall carbon nanotube (SWNT). We find that the confinement of water in an SWNT can induce a wave-like pattern distribution along the channel axis, similar phenomena are also observed in biological water channels. Carbon nanotubes(CNTs) can serve as simple nonpolar water channels. Molecular transport through narrow CNTs is highly collective because of tight hydrogen bonds in the protective environment of the pore. The hydrogen bond net is important for proton and other signal transports. The average dipoles of water molecules inside CNTs (7,7), (8,8) and (9,9) are discussed in detail. Simulation results indicate that the states of dipole are affected by the diameter of SWNT. The number of hydrogen bonds, the water--water interaction and water--CNT interaction are also studied in this paper.

关键词: carbon nanotube, molecular dynamics simulation, water channel

Abstract: In this paper we present some simulation results about the behaviour of water molecules inside a single wall carbon nanotube (SWNT). We find that the confinement of water in an SWNT can induce a wave-like pattern distribution along the channel axis, similar phenomena are also observed in biological water channels. Carbon nanotubes(CNTs) can serve as simple nonpolar water channels. Molecular transport through narrow CNTs is highly collective because of tight hydrogen bonds in the protective environment of the pore. The hydrogen bond net is important for proton and other signal transports. The average dipoles of water molecules inside CNTs (7,7), (8,8) and (9,9) are discussed in detail. Simulation results indicate that the states of dipole are affected by the diameter of SWNT. The number of hydrogen bonds, the water--water interaction and water--CNT interaction are also studied in this paper.

Key words: carbon nanotube, molecular dynamics simulation, water channel

中图分类号:  (Computer simulation of liquid structure)

  • 61.20.Ja
61.25.Em (Molecular liquids)