▎ 摘　　要

Molecular Dynamics (MD) simulations were carried out to investigate the effect of functionalization of graphene on glass transition temperature (T-g) 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 T-g of the graphene epoxy composites are higher than that of pure epoxy. Furthermore, T-g of composites randomly embedded with functionalized graphene were lower than that with pristine graphene, and T-g of the composites embedded with COOH-graphene was much lower than that with NH2-graphene. The simulation results of T-g were in good agreement with experimental results indicating that this computationalmethod can be used to predict effectively the T-g of graphene epoxy composites.