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

Abstract The purpose of this work is to predict the mechanical properties single- few-layered borophene (η-LB)/epoxy composites using molecular dynamics modelling. An epoxy matrix was used hold in layers, and a sheet homogeneously incorporated into generate borophene/epoxy nanocomposites. In work, nanocomposites have been analysed further detail. addition nanocomposites, impacts on density distribution polymers led observation that local relatively high near borophene–β 12 interface gradually declines bulk value as one advances away from interface. borophene-layered were superior those their substitutes, with former having higher Young’s modulus lower thermal expansion coefficient. This due fact layer loading may result significant quantity high-density polymer being present which enhances overall addition, interaction between three four layers loaded provides greatest reinforcement among two systems. Finite element analysis analyses preferred results β LB excellent agreement experimental simulation data, demonstrating computational technique be reliably characteristics future.