Prediction and simulation of mechanical properties of borophene-reinforced epoxy nanocomposites using molecular dynamics and FEA

Abstract

Abstract The purpose of this work is to predict the mechanical properties of single- to few-layered borophene (η-LB)/epoxy composites using molecular dynamics modelling. An epoxy matrix was used to hold borophene in layers, and a borophene sheet was homogeneously incorporated into the epoxy matrix to generate borophene/epoxy nanocomposites. In this work, the mechanical properties of borophene/epoxy nanocomposites have been analysed in further detail. In addition to the mechanical properties of the nanocomposites, the impacts of borophene on the density distribution of epoxy polymers in the nanocomposites led to the observation that the local density is relatively high near the borophene–β12 interface and gradually declines to the bulk value as one advances away from the interface. The mechanical properties of the borophene-layered nanocomposites were superior to those of their substitutes, with the former having a higher Young’s modulus and a lower thermal expansion coefficient. This is due to the fact that borophene layer loading may result in a significant quantity of high-density polymer being present in the nanocomposites, which enhances the overall properties of the nanocomposites. In addition, the interaction between the three to four layers of loaded borophene layer provides the greatest reinforcement among the two nanocomposites systems. Finite element analysis analyses on the preferred results of the β12 LB were in excellent agreement with those of the experimental simulation data, demonstrating that this computational technique may be used to reliably predict the characteristics of borophene/epoxy composites in the future.