Thermal conductivity of multi-walled carbon nanotubes: Molecular dynamics simulations

Heat conduction in single-walled carbon nanotubes (SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes (MWCNTs). The thermal conductivities of the double-walled carbon nanotubes (DWCNTs) with two different temperature control methods are studied by using molecular dynamics (MD) simulations. One case is that the heat baths (HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter-wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.