Molecular Dynamics of Thermal Boundary Resistance Between a Carbon Nanotube and Surrounding Fluids

Using classical molecular dynamics (MD) simulations, we studied the thermal boundary resistance (TBR)—the inverse of thermal boundary conductance (TBC)—between a single-walled carbon nanotube (SWNT) and surrounding Lennard-Jones (LJ) fluids. With the aim of identifying a general model that explains the TBC for various surrounding materials, the TBC was calculated for three different surrounding LJ fluids, hydrogen, nitrogen, and argon, in a supercritical phase. The results show that the TBC between an SWNT and a surrounding LJ fluid strongly depends on both the local density of the molecules in the first adsorption layer outside SWNT and the intermaterial potential parameters. We also note that the influence of mass on the TBC has a far more significant effect than other intermaterial potential parameters. Furthermore, through our parametric studies we obtained a phenomenological description of the TBC between an SWNT and a surrounding LJ fluid.