A molecular dynamics simulation of heat conduction of a finite length single-walled carbon nanotube

Heat conduction of finite-length single-walled carbon nanotubes (SWNTs) was simulated by the molecular dynamics method with Tersoff-Brenner bond order potential. Temperature at each end of an SWNT was controlled by the phantom technique, and the thermal conductivity was calculated with Fourier's law from the measured temperature gradient and the energy budgets in phantom molecules. The measured thermal conductivity did not converge to a finite value with increase in tube length up to 404 rim, but an interesting power law relation was observed. Tire phonon density of states and photon dispersion relations were directly extracted from simulation results for further analysis of heat conduction mechanism based on the phonon concept.