Tuning thermal transport in highly cross-linked polymers by bond-induced void engineering

D Mukherji and MK Singh, PHYSICAL REVIEW MATERIALS, 5, 025602 (2021).

DOI: 10.1103/PhysRevMaterials.5.025602

Tuning the heat flow is fundamentally important for the design of advanced functional materials. Here polymers are of particular importance because they provide different pathways for the energy transfer. More specifically, the heat flow between the two covalently bonded monomers is over 100 times faster than between the two nonbonded monomers interacting via the van der Waals (vdW) forces. Therefore, the delicate balance between these two contributions often provides a guiding tool for the tunability in thermal transport coefficient kappa of the polymeric materials. Traditionally most studies have investigated kappa in the linear polymeric materials, the recent interests have also been directed towards the highly cross-linked polymers (HCP). In this work, using the generic molecular dynamics simulations, we investigate the factors effecting kappa of HCP. We emphasize the importance of the cross-linking bond types and their influence on the network microstructure, with a goal of providing a guiding principle for the tunability in kappa. While these simulation results are discussed in the context of the available experimental data, we also make predictions.

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