The confinement effect of BNNT nanofillers on the thermal conductivity of PE from molecular simulation

The key point of improving the thermal conductivity of polymer is to increase the orientation of the chains and reduce the disorder conformation. Recently, the nanoring structures are incorporated into polymers to tune the chain dynamics. In this work, the wide diameter (4~7 nm) but short length (~10 nm) BN nantube as nanoring incorporated into polyethylene. The thermal conductivity of nanocomposite can be increased by about 3 times from the nonequilibrium molecular dynamics calculation. Structurally, the polyethylene chains are aligned along the nanoring. In addition, the confinement of nanoring reduces the mobility of polyethylene chains by 40% and enhances the interatomic and interaction, which results in red shift of low frequency phonons. The results provide valuable guidance for improving the thermal conductivity of polymers by doping nanoring.