Molecular Dynamics Simulations of Carbon Nanotube Rolling and Sliding on Graphite

Abstract Molecular dynamics simulations were carried out to investigate the origin of friction for carbon nanotubes on graphite substrates. In an initial simulation, a (10,10) nanotube was placed in an ‘in-registry’ starting position where the hexagonal lattice of the substrate matched that of the nanotube. In a second simulation, the substrate was oriented 90 degrees to the nanotube. A uniform force was applied to the nanotubes for 500 fs to set them into motion. The simulation was then run until the nanotubes stopped moving relative to the substrate. Only sliding was observed in the out-of-registry simulation, while periodic sliding and rolling was observed in the in-registry simulation. The latter is a result of the relatively larger surface corrugation for the in-registry case and occurs to avoid direct atomic collisions between nanotube and substrate atoms as the nanotube is moved along the substrate. Analysis of the kinetic energy suggests that the transition between sliding and rolling contributes to enhanced energy dissipation and higher net friction. These results are consistent with preliminary experimental observations by Superfine and coworkers.