Roles of kink on the thermal transport in single polyethylene chains

Abstract

The trans-gauche state transformation commonly exists in polymers. However, the fundamental understanding of the roles of kink (gauche state) on the thermal energy transport in polymer chains is rather limited. From atomic simulations, we show that kinks greatly scatter phonons in single polyethylene chains, and even a single kink can reflect more than half of the phonons. Further studies show that kinks not only add extra thermal resistance to the chain but also break the whole chain into small segments and each with reduced thermal conductivity. A simple series thermal resistance model is proposed to estimate the effective thermal conductivity of single polymer chains with multiple kinks.