Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene

YY Ren and Y Wu and B Xiao and K Wu and D Cubero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23, 9604-9610 (2021).

DOI: 10.1039/d1cp00419k

This work explores the possibility for improving heat transport in a polymeric, electrical insulating material, such as polyethylene, by adding boron nitride nanotubes - a heat superdiffusive material. We use molecular dynamics simulations to study the nanocomposites formed by addition of the nanotubes to both amorphous and crystalline polyethylene, and also investigate the effect of surface functionalization using a silane coupling agent, which, being covalently attached to both the nanofiller and the polymer matrix, facilitates the heat transport between them. Even though transport is shown to deteriorate in each simulation when the coupling agents are added, they are expected to favor the nucleation of the crystalline regions about the nanotubes, thus significantly boosting heat conduction in the material along their direction.

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