高等学校化学学报2012，Vol.33Issue(12)：2727-2733,7.DOI:10.7503/cjcu20120261
水在纳米管道中流动行为的分子动力学模拟
Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes
摘要
Abstract
Molecular dynamics was adopted to simulate the flow behavior of water through nanopores at atomistic level. Effects of the pressure difference, the diameter and the length of nanopipes to the flux of fluid were validated according to Hagen-Poiseuille(HP) equation with diameter of the nanopipe between 2 nm and 2. 8 nm. Further investigation found that thereis the end effect to the flow behavior of fluid and the end effect depends on the nanopipe length and more significant for shorter nanopipes. In order to understand the flow behavior of real nanopores, we proposed four different nanopipe models possessing variational diameters along the pipe, which consists of two different diameter pipes and finally result in different fluxes. The behavior of fluid through the diameter variational nanopipes was elementarily discussed with a binary pipe model, which was put forward in the present study.关键词
分子动力学模拟/纳米管道/流动行为/Hagen-Poiseuille方程/末端效应Key words
Molecular dynamics simulation/ Nanopipe/ Flow behavior/ Hagen-Poiseuille equation/ End effect分类
化学化工引用本文复制引用
饶欢,杨文泓,王思邈,孔滨,刘文志,李晓霞,杨小震..水在纳米管道中流动行为的分子动力学模拟[J].高等学校化学学报,2012,33(12):2727-2733,7.基金项目
中国科学院创新项目(批准号:KJCX2-YW-H-19)和国家自然科学基金(批准号:21073195)资助. （批准号:KJCX2-YW-H-19）
