Combined molecular dynamics–micromechanics methods to predict Young's modulus of fullerene-reinforced polymer composites

In this paper, a multiscale method is developed to predict Young's modulus of fullerene-reinforced polymer nanocomposites (FRPNs). Polymethyl methacrylate chosen as the matrix, while C60 fullerene considered reinforcement. First, molecular dynamics (MD) simulations are conducted calculate Young nanocomposite unit cell with different weight fractions fullerene. Then, micromechanics model for composite multi-inclusion reinforcements based on extension Mori–Tanaka and generalized Eshelby's results. Numerical results obtained from proposed compared those calculated MD simulations, good agreement achieved. addition, we propose an Halpin–Tsai FRPNs.