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