单壁碳纳米管内流体流动的手性效应

Chiral Effects of Fluid Flow in Single Wall Carbon Nanotubes

纳米尺度范围内流道分子结构形成的粗糙度将会影响其中的流体流动。本文采用分子动力学方法,以氩为工质,模拟了不同手性的单壁碳纳米管(SWCNT)内流体的流动。结果表明:由于范德瓦耳斯力的作用,流体分子与壁而间有一定的距离。可以看出在壁面附近有两个明显的分层,这是纳米流动中持有的流体密度分层现象。由于不同手性碳纳米管的分子排列具有旋转对称性,故对密度分布影响较小。在质量力驱动下,流体在SWCNT内呈现为典型的栓塞流。锯齿型SWCNT壁面对流体的阻力大于椅型SWCNT。

The roughness formatted by molecular structure of channel will affect the fluid flow in nanoscale.In this paper,molecular dynamics method was adopted to simulate fluid flow in different chiral single-walled carbon nanotubes（SWCNT）,argon as the working fluid.The results show：As the role of Van der Waals force,there are some distance between the fluid and the wall molecules. It can be seen that there are two distinct layers near the wall,which is unique phenomenon of fluid density stratification in nanoflow.Because molecular arrangement of carbon nanotubes with different chiral has rotational symmetry,the density distribution of fluid is less affected.The fluid inside the SWCNT presents as a typical plug-in flow under gravity force.Zigzag SWCNT wall has greater resistance on the fluid than armchair SWCNT.