Effect of multi-layer graphene on polymer nanocomposites under mechanical loading: a multiscale modeling approach

This study proposes a comprehensive multiscale modeling framework to investigate the tensile behavior of multi-layer graphene-reinforced polymer nanocomposites, with a particular focus on interfacial interactions. The novelty of the work lies in the explicit numerical representation of graphene-polymer interfaces through van der Waals interactions and the systematic evaluation of the effects of graphene layer count, geometry, and volume fraction on the elastic properties of the composite. A custom-developed Python algorithm was employed to establish van der Waals bonds both between graphene layers and between graphene and the surrounding epoxy matrix, enabling a more realistic simulation of interfacial load transfer. The results demonstrate that increasing the number of graphene layers and volume fraction leads to notable improvements in tensile strength and elastic modulus. Additionally, stress distribution analyses confirmed efficient load transfer at the interface, validating the effectiveness of the interfacial modeling approach. Overall, the study offers a robust simulation-based methodology for the design and optimization of high-performance polymer nanocomposites through parametric analysis and interface-aware multiscale modeling.