Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes

Based on equilibrium molecular dynamics (EMD) simulation method, the thermal conductivity of single-wall carbon nanotubes (SWNTs) dependent on tube length and temperature is investigated. Nonequilibrium molecular dynamics (NEMD) simulations are also carried out as comparison at 1000 K. Through extrapolation to an infinite system size, the data from the NEMD method are in the same order of the simulated results calculated from the EMD model. The effects of isotopic atom and vacancy on the thermal conductivity of carbon nanotubes (CNTs) are also investigated from EMD simulation results. It is demonstrated that the vacancy scattering on phonons is stronger than the isotopic atom doing at the same concentration, which causes more reduction on lattice thermal conductivity of CNTs.