Thermal rectification in graphene/polyethylene junction: A molecular dynamics study

We use nonequilibrium molecular dynamics (NEMD) simulations to investigate thermal rectification in the graphene/polyethylene junction. An ultra-narrow zigzag graphene is connected to a polyethylene chain with a different number of monomers. We study the dependence of thermal rectification on the sample length (L) and mean temperature (T). Moreover, we calculate the Kapitza thermal resistance at the junction and show that it depends on the temperature gradient bias. The results show that thermal rectification weakly depends on the sample length. On the other hand, mean temperature suppresses thermal rectification and decreases with increasing temperature. Finally, to explore further, we calculate the phonon density of states (DOS) and study their scattering from the junction.