Nonequilibrium molecular dynamics simulation to describe the rotation of rigid, low aspect ratio carbon nanotubes in simple shear flow

被引：7

作者：

Tang, Wenzhong

Advani, Suresh G. ^{[1
]}

机构：

[1] Univ Delaware, Dept Mech Engn, Newark, DE 19716 USA

[2] Univ Delaware, Ctr Composite Mat, Newark, DE 19716 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 14期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2717173

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, the rotation of short carbon nanotubes in simple shear liquid argon flow was investigated by nonequilibrium molecular dynamics (MD) simulation. In their simulations, nanotubes were described as rigid cylinders of carbon atoms. Lennard-Jones potential was employed to represent both argon-argon and argon-carbon interactions. Results show that time period of a nanotube as calculated from MD simulations is longer than what would be calculated from Jeffery's equation based on the aspect ratio of the cylinder. The difference is much higher at low shear rates and for small aspect ratios. Results also reveal that adding caps to an open-ended nanotube speeds up its rotation. (c) 2007 American Institute of Physics.

引用

页数：6