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

TL;DR

This study uses molecular dynamics simulations to explore how cross-linking bonds influence thermal conductivity in highly cross-linked polymers, aiming to guide the design of materials with tunable heat transfer properties.

Contribution

It reveals the impact of different cross-linking bond types on the microstructure and thermal transport in highly cross-linked polymers, providing new design principles.

Findings

Cross-linking bond types significantly affect thermal conductivity.

Microstructure changes influence heat transfer pathways.

Predictions align with and extend experimental observations.

Abstract

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 two covalently bonded monomers is over 100 times faster than between the two non-bonded monomers interacting via van der Waals (vdW) forces. Therefore, the delicate balance between these two contributions often provide a guiding tool for the tunability in thermal transport coefficient k of the polymeric materials. Traditionally most studies have investigated k 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 k of HCP. We emphasize on the importance of the cross-linking bond types and its influence on the network microstructure with a goal to provide a guiding principle for the tunability in k. While these simulation results are discussed in the context of the available experimental data, we also make predictions.