Experimental and Computational Studies to Analyze the Effect of h-BN Nanosheets on Mechanical Behavior of h-BN/Polyethylene Nanocomposites

In this article, experimental and classical mechanics-based approaches have been used to study the reinforcing capabilities of hexagonal boron nitride (h-BN) nanosheets for polyethylene (PE)-based nanocomposites. Experiments were performed with h-BN nanoflakes and high-density polyethylene-based nanocomposites. Experimental results reported 27.0 and 64.1% improvement in tensile strength and Young's modulus for 5 wt % h-BN loading in PE, respectively. Experimental analysis helps in developing a micro- and macrolevel understanding of the mechanical behavior of BN/PE nanocomposites, whereas the strength of these nanocomposites is governed by interfacial properties. Interfacial properties can be easily captured using atomistic simulations such as molecular dynamics. Molecular dynamics-based atomistic models were developed to study the effect of aspect ratio, weight fraction, morphology, distribution of h-BN nanosheets, and strain rate loading on mechanical properties of the, nanocomposite. A reactive force field was employed to simulate the mechanical behavior of polyethylene and h-BN nanosheets, whereas nonbonded interactions were used for simulating the interphase in nanocomposites. It was predicted from the simulations that the aspect ratio, weight fraction, geometry distribution of h-BN nanosheets (dispersed or stacked), and stain rate loading significantly affect the mechanical behavior of h-BN/polyethylene-based nanocomposites. The results obtained from the molecular dynamics approach are in close agreement with the experimental results, and both the characterization techniques provide a complete analysis of h-BN/PE nanocomposites.