Generalized model of thermal boundary conductance between SWNT and surrounding supercritical Lennard-Jones fluid – derivation from molecular dynamics simulations

Using classical molecular dynamics simulations, we have studied thermal boundary conductance (TBC) between a single-walled carbon nanotube (SWNT) and surrounding Lennard-Jones (LJ) fluids. With an aim to identify a general model that expresses the TBC for various surrounding materials, TBC was calculated for three different surrounding LJ fluids, hydrogen, nitrogen, and argon in supercritical phase. The results show that the TBC between an SWNT and surrounding LJ fluid is approximately proportional to local density (ρL) formed on the outer surface of SWNT and energy parameter (ε) of LJ potential, and inverse proportional to mass (m) of surrounding LJ fluid. In addition, the influence of the molecular mass of fluid on TBC is far more than other inter-molecular potential parameters in realistic range of molecular parameters. Through these parametric studies, we obtained a phenomenological model of the TBC between an SWNT and surrounding LJ fluid.