Molecular Dynamics Simulations of Thermal Transport of Carbon Nanotube Interfaces

Abstract

In this paper, non-equilibrium molecular dynamics simulations are used to study the interfacial heat exchange capacity of one-dimensional carbon nanotube nested structures. When the radius of the CNT substrate is increased from 1.356 to 2.712 nm, the ITC has a great enhancement from 1.340 to 2.949 nw/k. After this, we investigate the effects of overlap length, CNT length, and van der Waals interaction strength on the thermal resistance of the interface between carbon nanotubes. Firstly, we found that the nesting depth can significantly increase the ITC, and the increase in ITC is more obvious at an overlap length of 40 Å than at 30 Å. After this, the effect of length on the interfacial thermal conductivity is investigated, and the interfacial thermal conductivity is enhanced by 33.8% when the length is increased to 30 nm. Finally, the effect of van der Waals interaction strength was investigated, and the ITC increased from 1.60 nW/K to 2.71 nW/K when the scale factor was increased from 1 to 2.

Keywords

• carbon nanotube
• molecular dynamics
• thermal conductance