Molecular dynamics simulation of large-scale carbon nanotubes on a shared-memory architecture

Abstract

Carbon nanotubes are expected to play a significant role in the design and manufacture of many nano-mechanical and nano-electronic devices of future. It is important, therefore, that atomic level elastomechanical response properties of both single and multiwall nanotubes be investigated in detail. Classical molecular dynamics simulations employing Brenner's reactive potential with long range van der Waals interactions have been used in mechanistic response studies of carbon nanotubes to external strains. The studies of single and multiwalled carbon nanotubes under compressive strains show the instabilities beyond elastic response. Due to inclusion of non-bonded long range interactions, the simulations also show the redistribution of strain and strain energy from sideways bucklng to the formation of highly localized strained kink sites. Bond rearrangements occur at the kink sites, leading to formation of topological defects, preventing the tube from relaxing fully back to it's original configuration. Elastomechanic response behavior of single and multiwall carbon nanotubes to externally applied compressive strains is simulated and studied in detail. We will describe the results and discuss their implication towards the stability of any molecular mechanical structure made of carbon nanotubes.