The structure and dynamics of water inside armchair carbon nanotube

• 来源期刊: 中国物理（英文版）
• 关键词: carbon nanotube molecular dynamics simulation water channel
• 年，卷（期）: 2007,（2）
• 页码范围: 335-339
• 页数: 5页
• 语种: 英文

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.