A multiscale model for predicting mechanical properties of polymer composites

Owing to the multiscale structural characteristics and complex internal coupling, the evaluation of mechanical properties of a polymer composite upon its microstructural information is challenging. Herein, we propose a multiscale method for predicting the mechanical properties of polymer composites by accounting for the contributions of the polymer matrix and those from particle filling and particle-matrix interactions. The former contributions are addressed with the reference polymer matrix by means of molecular dynamic simulation, while the latter are described by a revised continuum model with the input from basic experimental data. The proposed model, validated with the corresponding experimental measurements, indicates that a small difference in the matrix composition can lead to a significant deviation of 60% in the ultimate stress at room temperature, and that the particle size distribution has a synergistic effect, resulting in a nonmonotonic dependence of the mechanical properties on the average particle size. This study provides a feasible engineering tool for evaluating the mechanical properties of polymer composites.