|
个人信息Personal Information
教授
博士生导师
硕士生导师
性别：男
毕业院校：Nottingham trent University
学位：博士
所在单位：能源与动力学院
学科：制冷及低温工程. 工程热物理. 热能工程
办公地点：能动学院新大楼822室
联系方式：wzhongli@dlut.edu.cn
电子邮箱：wzhongli@dlut.edu.cn
Molecular dynamics simulation of water transporting through nanotube driven by concentration difference
点击次数：
论文类型：会议论文
发表时间：2011-06-19
收录刊物：EI、Scopus
卷号：2
页面范围：209-213
摘要：A flowing water chain in a (6, 6) carbon nanotube (CNT) driven by concentration difference is studied by molecular dynamics (MD) simulation. Water molecules in the CNT form a continuous water chain, which occupy the space of a 2 ? radius along the axis of channel. By computing the trajactory from the simulation run, the water density profile along the CNT is obtained and the flow behavior of water in the CNT is studied. The simulated results show that the density distribution in the CNT is lower than that in the bulk water and the solution, but the free energy distribution appears a contrary tendency. In addition, the quantity of hydrogen-bonds (H-bonds) forming in the CNT appears a fluctuation along with time, by analyzing which, it is found that the formation of H-bonds in the CNT is related to flow rate of water. Copyright ? 2011 by ASME.