Glass transition temperature of functionalized graphene epoxy composites using molecular dynamics simulation

Molecular Dynamics (MD) simulations were carried out to investigate the effect of functionalization of graphene on glass transition temperature (Tg) of epoxy composites were built using LY556 epoxy resin cross-linked with DETDA. Three different formats of graphene including pristine, with amine (−NH2) groups and carboxyl (−COOH) groups respectively involved in the investigation. The simulation results indicated that Tg of the graphene epoxy composites are higher than that of pure epoxy. Furthermore, Tg of composites randomly embedded with functionalized graphene were lower than that with pristine graphene, and Tg of the composites embedded with COOH-graphene was much lower than that with NH2-graphene. The simulation results of Tg were in good agreement with experimental results indicating that this computational method can be used to predict effectively the Tg of graphene epoxy composites.