A molecular dynamics study of round and flattened carbon nanotube structures

Abstract

Large diameter single wall carbon nanotubes exist with both round right cylinder and barbell-like flattened cross sections. Using an adaptive intermolecular reactive bond order potential, we examine the characteristics of both configurations by using molecular dynamics simulations. We then continue to examine the dynamical transition from the flattened to round state by charge injection. Predictions based on these simulations provide a basis for the design of active fluid transport devices, and nanoscale mechanical systems/motors.