Molecular Dynamics Simulation of the Flow Behavior of Water Through Nanopipes

H Rao and WH Yang and SM Wang and B Kong and WZ Liu and XX Li and XZ Yang, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 2727-2733 (2012).

DOI: 10.7503/cjcu20120261

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.

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