Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes

doi:10.7503/cjcu20120261

Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (12): 2727.doi: 10.7503/cjcu20120261

• Physical Chemistry • Previous Articles Next Articles

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. 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

Abstract

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

CLC Number:

O641

TrendMD:

RAO Huan, YANG Wen-Hong, WANG Si-Miao, Kong Bin, LIU Wen-Zhi, LI Xiao-Xia, YANG Xiao-Zhen. Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes[J]. Chem. J. Chinese Universities, 2012, 33(12): 2727.

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Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes

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