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

YY Ren and ZL Zhou and J Zhou and K Wu, PROCEEDINGS OF THE 2020 3RD IEEE INTERNATIONAL CONFERENCE ON DIELECTRICS (ICD 2020), 233-236 (2020).

DOI: 10.1109/ICD46958.2020.9341979

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 similar to 7 nm) but short length (similar to 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.

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