This project aims to investigate the conduction of heat in polymer structures. Although most polymers have a thermal conductivity within a range of 0.1-0.5 W/m-K, experimental measurements of semicrystalline polyethylene has provided thermal conductivity values as high as 104 W/m-K. In fact, theory has suggested the possibility of a divergent thermal conductivity of polymers.  Despite progress made over the past decade in improving the thermal conductivity of polymers through manipulation of the structure, our current fundamental understanding in the underlying mechanism of heat conduction in polymers remains very poor.  For example, why do amorphous polymers have such a low thermal conductivity despite having an intrinsic periodicity in its molecular chain? Current treatment of heat conduction in amorphous polymers is essentially built on that developed for inorganic amorphous materials, completely neglecting the intrinsic periodicity in individual molecules. This project aims to provide insight on such unanswered questions by developing a fundamental understanding of heat conduction along an individual molecular chain as well as in amorphous polymers. Molecular dynamics, density functional theory, and atomic Green’s function will be used to simulate heat conduction along molecular chains, in which the backbone composition, side group composition, and chain configurations are varied, in addition to simulating heat conduction across different molecular chains. The goal of performing such simulations is to develop scaling laws for heat conduction in polymers. Experimental efforts include thermal conductivity measurements and structural characterization on selected materials.  With the combined modeling, simulation, and experimental investigations, this project strives to gain a fundamental understanding of heat conduction in polymeric structures.