Polymers are widely used in applications ranging from flexible electronics and thermal interface materials to structural composites and textile fabrics. Their inherently low κ, strongly governed by molecular structure and morphology, makes polymers a challenging yet scientifically rich class of materials for thermal transport studies. Over the past two decades, modeling and simulation have played a central role in elucidating heat transport mechanisms in polymers and in guiding the rational design of polymer systems with enhanced or tunable thermal properties. This review provides a comprehensive overview of the theoretical frameworks and computational approaches used to model thermal transport in polymers. We discuss atomistic methods including density functional theory, molecular dynamics, and first-principles Boltzmann transport equation approaches, as well as emerging data-driven and machine learning-based techniques. Special attention is devoted to the effects of chain conformation, crystallinity, orientation, interchain coupling, interfaces, and nanocomposite architectures. Current challenges and future research directions are highlighted, with particular emphasis on multiscale modeling, method integration, and predictive materials design.
Cui et al. (Fri,) studied this question.
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