Modeling of interface thermal conductance in longitudinally connected carbon nanotube junctions

This article explores the behavior of interface thermal conductance of longitudinally connected (6,6) nanotubes—connected through CH2 linkages—using nonequilibrium molecular dynamics (NEMD) and wave packet simulations. Here, we study the effect of connected linkers on the interface thermal conductance and thermal energy transmission coefficients for several phonon modes. Our simulation results suggest that interface thermal conductance between nanotubes strongly depends on the number of CH2 linkers. The more the number of CH2 linkers, the higher the conductance. Further insights into phonon energy transmission are provided from wave packet simulations. Here, we find that the behavior of transmission for various studied acoustic and optical phonon modes is complex in nature, where the thermal transmission coefficients do not always correlate with number of CH2 linkages. However, when the contributions from all the modes are added together, the overall interface thermal conductance agrees well with NEMD simulations.