Molecular dynamics simulation of carbon nanotubes under elevated temperatures

The mechanical characteristics of high-strength materials or nanodevices made with carbon nanotubes (CNTs) depend on the intrinsic properties of the CNT building blocks. In this paper, the dynamics of the CNT structure and its stability under heat loading has been studied through molecular dynamic (MD) simulations. The ultimate goal was to observe the variations in the overall structure of the CNT and study the quality of the changes occurring in the bond lengths and bond angles in the original hexagonal structure building up the CNT. We have used a Lennard-Jones pair potential to characterize the interactions between non-bonded atoms and harmonic potentials for bond stretching and bond angle vibrations. Results of the MD simulations indicate that the overall shape of the CNT and its hexagonal structure are affected by the heat loading under the considered temperatures and the structural orientation of the hexagonal building blocks are highly affected by temperature variations.