Molecular dynamics simulation of water conduction within carbon nanotube  

作　　者：ZHOU Yi DONG ShunLe 

机构地区：[1]Department of Physics,Ocean University of China

出　　处：《Chinese Science Bulletin》2013年第1期59-62,共4页

摘　　要：Water molecule transportation through a single-walled carbon nanotube under a charge influence on tube was simulated.As the charge located at middle tube increases from 0.0e to 0.7e,water molecular orientations develop from a consistent orientation(0≤q≤0.4e) to bipolar orientations(L defect,when q≥0.5e).Water molecule permeation through the channel is almost the same as in charge-free nanotube when q≤0.2e.As q increases further the permeation decreases sharply.When q=0.6e the permeation becomes negligible and the tube channel effectively closes.Water molecule transportation through a single-walled carbon nanotube under a charge influence on tube was simulated. As the charge located at middle tube increases from 0.0e to 0.7e, water molecular orientations develop from a consistent orientation （0≤q≤0.4e） to bipolar orientations （L defect, when q≥O.5e）. Water molecule permeation through the channel is almost the same as in charge-free nanotube when q≤0.2e. As q increases further the permeation decreases sharply, When q=0.6e the permeation becomes negligible and the tube channel effectively closes.

关 键 词：单壁碳纳米管 分子动力学模拟 水分子 传导 管内 双极性 渗透 电荷 

分 类 号：TB383.1[一般工业技术—材料科学与工程]