Thermal Conductivity of Amorphous and Crystalline Polyethylene: A Molecular Dynamics Study

In recent years, driven by rapid advances in polymer thermal applications such as thermal interface and thermoelectric materials, the complexities of heat transport in polymers have gained substantial attention. However, systematically investigating thermal conductivity across different polymer states remains a substantial challenge. Thus, we present a method for studying thermal conductivity in amorphous and crystalline polyethylene (PE) via molecular dynamics simulations. We investigate temperature, chain length, chain quantities, and tensile strain effects. Our results reveal a distinct trend in PE's thermal conductivity—initial increase followed by decrease. Chain length correlates positively, while chain counts correlate negatively with thermal conductivity. Additionally, stretching and crystallization notably enhance PE's heat transport, mainly due to optimized chain arrangement. This study comprehensively assesses diverse factors influencing PE's thermal conductivity, offering practical guidance for future experiments to enhance polymer thermal conductivity.