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

Wenzhong Tang; Suresh G Advani

doi:10.1063/1.2717173

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

J Chem Phys. 2007 Apr 14;126(14):144711. doi: 10.1063/1.2717173.

Authors

Wenzhong Tang¹, Suresh G Advani

Affiliation

¹ Department of Mechanical Engineering, University of Delaware, Newark, Delaware 19716-3140, USA.

PMID: 17444736
DOI: 10.1063/1.2717173

Abstract

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.