The structure and dynamics of water inside armchair carbon nanotube

In this paper we present some simulation results about the behaviourof water molecules inside a single wall carbon nanotube (SWNT). Wefind that the confinement of water in an SWNT can induce a wave-likepattern distribution along the channel axis, similar phenomena arealso observed in biological water channels. Carbon nanotubes(CNTs)can serve as simple nonpolar water channels. Molecular transportthrough narrow CNTs is highly collective because of tight hydrogenbonds in the protective environment of the pore. The hydrogen bondnet is important for proton and other signal transports. The averagedipoles of water molecules inside CNTs (7,7), (8,8) and (9,9) arediscussed in detail. Simulation results indicate that the states ofdipole are affected by the diameter of SWNT. The number of hydrogenbonds, the water--water interaction and water--CNT interaction arealso studied in this paper.