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

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.

Automated summary

The study found that heat transport in polymeric materials can be improved by adding boron nitride nanotubes, especially after surface functionalization with a silane coupling agent to facilitate heat conduction between the nanotubes and the polymer matrix. Despite showing a deterioration in heat transport with the addition of coupling agents, they are expected to promote nucleation of crystalline regions, significantly boosting heat conduction in the material.