Thermally induced directed motion of fullerene clusters encapsulated in carbon nanotubes

Abstract

We report non-equilibrium molecular dynamics simulations of the thermophoretic motion of buckminsterfullerene enclosed in a series of carbon nanotubes subject to a thermal gradient. In all studied cases the thermal gradient along the nanotube wall results in an acceleration of the encapsulated fullerene in the direction opposite to that of the gradient. Our results extend those previously found for encapsulated metal clusters, water droplets and inner/outer nanotube walls to the case of nanopeapods.