Molecular Dynamics Simulations for Molecular Linear Motor Inside Nanotube

Abstract

We have investigated the trap and escape process of a nanocargo (NC) inside a multiwall carbon nanotube (CNT) using molecular dynamics simulation. It was revealed that the trapping and escaping motions of NC at the end of CNT are governed by the competition between thermal energy and the van der Waals (vdW) interaction between the NC and the CNT cap. The trapping and escaping motions of NC at a temperature higher than 1000 K showed neither chirality nor size dependence, because the thermal energy at 1000 K is much higher than the energy corrugation induced by the vdW interaction between the NC and the CNT sidewall.