Influence of curing agents molecular structures on interfacial characteristics of graphene/epoxy nanocomposites: a molecular dynamics framework

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