Effect of geometrical defects and functionalization on the interfacial strength of h-BN/polyethylene based nanocomposite

In this article, reactive force field based molecular dynamics based simulations were performed to investigate the effect of h-BN reinforcement on the tensile properties of polyethylene (PE). Atomistic simulations predicted an overall improvement of nearly 40% in the tensile strength of neat PE reinforced with ∼3% pristine h-BN nanosheets. Reinforcing capabilities of any nanofiller depend on the interfacial strength between the matrix and reinforcement. Herein, the interface between H-BN and PE was considered as non-bonded van der Waas interactions. Further, the authors have attempted to study the effect of defective and functionalized h-BN nanosheets on its reinforcing properties for PE matrix. It was observed from the simulations that specific type of geometrical defects have a positive impact on the interfacial properties between h-BN and PE, whereas hydrogen functionalization of h-BN has a negligible impact on the properties of developed nanocomposite. These results will further help in opening a new avenue for defective nanofillers in developing nanocomposite for future applications at a reduced cost.