高等学校化学学报

高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (12): 2727.doi: 10.7503/cjcu20120261

• 物理化学 • 上一篇    下一篇

水在纳米管道中流动行为的分子动力学模拟

饶欢1, 杨文泓1, 王思邈1, 孔滨1, 刘文志2, 李晓霞2, 杨小震1   

  1. 1. 北京分子科学国家实验室, 高分子物理与化学国家重点实验室, 中国科学院化学研究所, 北京 100190;
    2. 多相复杂系统国家重点实验室, 中国科学院过程工程研究所, 北京 100190
  • 收稿日期:2012-03-22 出版日期:2012-12-10 发布日期:2012-11-20
  • 通讯作者: 杨小震,男,研究员,博士生导师,主要从事高分子计算机模拟研究.E-mail:yangx@iccas.ac.cn孔滨,男,博士,副研究员,主要从事微观及介观计算机模拟研究.E-mail:lbkong@iccas.ac.cn E-mail:yangx@iccas.ac.cn;lbkong@iccas.ac.cn
  • 基金资助:

    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.

Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes

RAO Huan1, YANG Wen-Hong1, WANG Si-Miao1, Kong Bin1, LIU Wen-Zhi2, LI Xiao-Xia2, YANG Xiao-Zhen1   

  1. 1. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
    2. The State Key Laboratory of Multi-phase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2012-03-22 Online:2012-12-10 Published:2012-11-20

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被引次数

2

摘要：

采用分子动力学方法模拟了纳米管道内水分子的流动行为. 考察了压强差、 管道直径和管道长度对通量的影响, 验证了流体在直径为2～2.8 nm管道中的流动行为符合Hagen-Poiseuille(HP)方程. 研究发现, 末端效应具有长度依赖性, 对于较短的管道其末端效应更为显著. 为了深入了解真实非均匀管道的流动行为, 使用直径不同的2种管道以不同的连接顺序组合成4种非均匀管道模型, 最终得到了不同的流量. 提出了二元管道模型, 对非均匀管道内的流动行为进行了初步探讨.

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

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.

Key words: Molecular dynamics simulation, Nanopipe, Flow behavior, Hagen-Poiseuille equation, End effect

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