Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations

Research on the thermal conduction in a single polymer chain is significant for the improvement of the thermal property of bulk polymer materials. We calculate the thermal conductivity of a single polyethylene (PE) chain by using both the Green—Kubo approach and a nonequilibrium molecular dynamics simulation method. The results suggest that the thermal conductivity of an individual polymer chain is very high although bulk PE is a thermal insulator, even divergent in our case. Moreover, the thermal conductivity of PE chains is observed to increase with the chain length.