Effect of Chain Configuration on Thermal Conductivity of Polyethylene—A Molecular Dynamic Simulation Study

Abstract

Stretched polyethylene (PE) fibers are found to have super high thermal conductivity, while the bulk of polyethylene is usually thermal insulating even for those with high crystalline degree. A molecular dynamic simulation is deliberately carried out to examine the relationship between chain configuration and thermal conductivity of polyethylene. In this simulation study, independent and interacting PE chains being stretched are compared with the aim to find out the effect of stretching on thermal conductivity of PE. Various crystallization conditions for PE bulk are considered. It is found that heat transports predominately along the covalent chain rather than across chains in PE crystals. Our simulation study helps to understand experimental findings on thermal conductivity of PE at different states. We also predict that amorphous PE may be super thermally conductive if chains are strictly stretched along heat flux.