A Review of Computational Modeling of Polymer Composites and Nanocomposites

Polymer composites and nanocomposites have become indispensable in aerospace, automotive, energy, electronics, soft robotics, and biomedical applications due to their high specific stiffness, strength, and manufacturability with highly tailorable multifunctional performance. Their rational design is complicated by strong, multiscale couplings among microstructural heterogeneity, interfacial physics, anisotropic response, and time- and temperature-dependent behavior, spanning molecular to structural length scales. This review provides a comprehensive survey of the principal computational methodologies used to predict and interpret the mechanical behavior of polymer composites and nanocomposites, highlighting the capabilities, specialties, and complementary roles of different modeling tools. This review first summarizes the essential physical characteristics governing polymer composites and nanocomposites. We then examine computational modeling approaches for polymer composites across four length scales: the constituent scale, microscale, mesoscale, and macroscale. For each scale, the primary modeling objectives, characteristic capabilities, and domains of applicability are discussed in the context of the existing literature. Cross-scale relationships and bridging strategies among these scales are also discussed, emphasizing how lower-scale simulations inform higher-scale models. The review then focuses on computational modeling of polymer nanocomposites, with particular attention to atomistic and coarse-grained molecular dynamics methods. Representative atomistic simulations, which capture interfacial structure, reinforcement–matrix interactions, and nanoscale mechanisms, are discussed. This is followed by discussions on coarse-grained approaches that extend the accessible length and time scales. Finally, we discuss how atomistic and coarse-grained models complement each other within integrated multiscale frameworks, enabling predictive links between nanoscale physics and macroscopic mechanical behaviors.