Abstract: Thermal coupling between carbon nanotube (CNT) and its substrate plays a predominant role in thermal transport along their interface. We employ nonequilibrium molecular dynamics (NEMD) to simulate the thermal coupling between CNT and its Si substrate. We further acquire the temperature and force effects of thermal boundary conductance and analyze them with phonon transport theory. Phonon state density between multiwall carbon nanotube (MWNT) and Si well matches at low temperature.Interface thermal transport ability depends on lowfrequency phonon coupling resonance scattering at two sides of the interface. Thermal transport ability at near interface region is affected by phonon inelastic scattering. Thermal boundary conductance linearly increases with the increase of van der Waals force.

Key words: multiwall carbon nanotube, thermal boundary conductance, MD simulation, phonon, inelastic scattering