Orientations of special water dipoles that accelerate water molecules exiting from carbon nanotube

作     者：亓文鹏 涂育松 万荣正 方海平 

作者机构：Department of PhysicsShandong University Shanghai Institute of Applied PhysicsChinese Academy of Scineces Institute of Systems BiologyShanghai University 

出 版 物：《Applied Mathematics and Mechanics(English Edition)》 (应用数学和力学（英文版）)

年 卷 期：2011年第32卷第9期

页      面：1101-1108页

核心收录：

学科分类：080704[工学-流体机械及工程] 07[理学] 080103[工学-流体力学] 08[工学] 0807[工学-动力工程及工程热物理] 070203[理学-原子与分子物理] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (No. 10825520) the Innovation Program of Shanghai Municipal Education Commission (No. 11YZ20) 

主　　题：water carbon nanotube single-file water chain Lennard-Jones (LJ) interaction 

摘      要：One-dimensional ordered water molecules entering and exiting from a carbon nanotube with an appropriate radius are studied with molecular dynamics *** can be found that a water molecule near the nanotube end is more likely to be expelled from the nanotube if its dipole is almost perpendicular to the nanotube *** key to this observation is that those water molecules are closer to the wall of the nanotube away from the equilibrium position of the Lennar-Jones （LJ） ***,the interaction energy for those water molecules is relatively *** are two particular structures of the perpendicular water molecule depending on the dipole direction of the adjacent water molecule in the *** the probabilities of these structures are quite small,their contributions to the net flux across the nanotube end are approximately equal to the predominant *** present findings further show the possibility of controlling the water flow by regulating the dipole directions of the water molecules inside the nanochannels.