Molecular Dynamics Simulation of Large-Scale Carbon Nanotubes on a Shared-Memory Architecture

摘要

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. Elastomechanic response behavior of single and multiwall carbon nanotubes to externally applied compressive strains is simulated and studied in detail. Due to inclusion of non-bonded long range interactions, the simulations show the redistribution of strain and strain energy from sideways buckling to the formation of highly localized strained kink sites. We describe the results and discuss their implication towards the stability of any molecular mechanical structure made of carbon nanotubes.