Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches

Graphene, having exceptional mechanical properties, is expected to improve the overall mechanical performance of polymer nanocomposites when inserted as a nanofiller. In this work, the mechanical properties of graphene-based cis-1,4-polybutadiene glassy polymer nanocomposites are investigated via a hierarchical multiscale approach, combining atomistic simulations and continuum mechanics. The global mechanical properties of the graphene-based polymer nanocomposites are computed via a rich enough set of remote applied deformations. On a localized level, the effective Young's modulus and Poisson's ratio are calculated in both the interphase and polymer matrix regions where the former shows greater rigidity. Finally, the properties of the different phases forming the heterogeneous polymer nanocomposite are used to develop a continuum three-phase micromechanical finite element model for predicting the overall mechanical behavior of the structure, which are found to be in very good agreement with the results from the atomistic MD simulations.