Molecular Dynamics Studies on Thermal Transport Through Multiwalled Carbon Nanotubes.

Abstract

The influence of the temperature and strength of the inter-wall interaction on the thermal conductivities of the (5,5) and (10, 10) double-walled carbon nanotubes (DWNTs) is studied by using molecular dynamics (MD) simulations with two different temperature control methods. One method is imposing heat baths (HBs) only on the outer wall, while the other is imposing HBs on both the two walls. The results show that the thermal conductivities of the DWNTs with the first method are about two-third of those with the second method. The relationship is the same even if the temperature and strength of the inter-wall interaction vary. Besides, the thermal conductivities of the DWNTs with the two different temperature control methods both slightly increase with the increasing energy parameters of Lennard-Jones (LJ) potential describing the inter-wall interaction and decrease with increasing temperature. Based on the analyses of the temperature profiles and phonon density of states (PDOS) spectra of the DWNTs with the two different temperature control methods, the results are well explained and the thermal transport mechanisms of multiwalled carbon nanotubes (MWNTs) under different conditions are explored.