Influence of Curing Agents Molecular Structures on Interfacial Characteristics of Graphene/Epoxy Nanocomposites: A Molecular Dynamics Framework

This paper presents a comprehensive molecular dynamics study on the effects of stoichiometric ratio epoxy:hardener, hardener's linear and cyclic structure, number aromatic rings interfacial characteristics graphene/epoxy nanocomposite. The van der Waals gap polymer peak density as function type hardener is calculated by analyzing local mass profile. Additionally, steered are used to conduct normal pull-out graphene effect mentioned features hardeners mechanical properties nanocomposites, including traction force, separation distance, distribution quality reacted epoxide in epoxy. Influence damage mechanism its initiation point also studied evolution profile during simulation. It seen that geometrical structure affect strength. revealed can change epoxy point. occurs interphase region for higher or hardener. In comparison, lower non-cyclic failure begins near layers.