Effects of Chemical and Physical Features of 2D Nanofillers on the Mechanical and Viscoelastic Properties of Polymer Nanocomposites

2D nanofillers, such as graphene and graphene oxide (GO), have great potential to reinforce polymer matrices. Molecular dynamics (MD) simulations have offered significant insights into the mechanical properties and deformation mechanisms of 2D nanofiller-reinforced polymer nanocomposites. However, the effects of mesoscale chemical and physical features of 2D nanofillers, including the heterogeneous patches in GO sheets and the wrinkles formed in multi-layered graphene sheets, on the mechanical and viscoelastic properties of polymer nanocomposites remained largely elusive due to the spatiotemporal limitations of all-atomistic MD simulations and challenges in experimental characterizations. We recently built on the previously developed coarse-grained models to explicitly study the influences of these unique features of 2D nanofillers. We have found that the patchy structures in GO sheets are responsible for variations in interfacial and viscoelastic properties of GO-based nanocomposites, and the wrinkle level of 2D nanofillers influences the mechanical and viscoelastic properties of the nanocomposites. Our recent studies provide fundamental insights into the influence of unique features of 2D nanofillers on the physical properties of polymer nanocomposites, as well as underlying mechanisms.