Molecular Dynamics Simulation of Magnetic Field Induced Orientation of Nanotube-Polymer Composite

Abstract

Molecular dynamics simulations are carried out to study the reorientation of single wall carbon nanotubes in a polyethylene matrix under the influence of a 25 T magnetic field. The simulations are based on a variant of velocity Verlet algorithm, which relaxes the Larmor time-step restriction while preserving second-order accuracy. Simulations reveal that the unfolding and reorganization of the polyethylene (PE) chain facilitates the reorientation of the single wall carbon nanotubes closer to the direction of the applied magnetic field. Also, they bring out the difference between the behavior of the carbon nanotubes of zigzag chirality and that of armchair chirality.