Multiscale Modeling of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene

ABSTRACTNanocomposites are of increasing interest due to their unique structural, electronic, and thermal properties. Simultaneously, multiscale molecular modeling is becoming more robust. Therefore computational models are able to be examined with increased accuracy, complexity, and dimension. Graphene based molecules are lauded for their conductive properties as well as their architecture-like geometry which may allow bottom up nanoscale fabrication of nanoscopic structures. Furthermore, these macrocycled molecules allow high interactivity with other molecules including highly tensiled polymers that yield other novel supramolecular structures when interacted. These supramolecular structures are being investigated in lieu of a variety of potential applications. Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behavior at the molecular level. A fundamental issue is how the self-organized dynamic structure of functional molecular systems affects the interactions of the nano-reinforced composites. A combination of force-field based molecular dynamics and local density-functional calculations shows that the stacking between the aromatic macrocycle and the surface of the SWNTs manifests itself via increased interfacial binding. First-principles calculations on the electronic structures further reveal that there exists distinct level hybridization behavior for metallic and semiconducting nanotubes. In addition there is a monatomic increase in binding energy with an increase in the nanotube diameter. The simulation studies suggest that graphene nanoplatelets are potentially the best fillers of epoxy matrices. The implications of these results for understanding dispersion mechanism and future nanocomposite developments are discussed.