Glass transition temperature of functionalized graphene–polymer composites

In this study, a “cooling process”, performed by molecular dynamics simulation, was used to predict the glass transition temperature (Tg) of graphene–polymer composites. It was found that the functionalization of graphene can greatly enhance Tg of graphene–polymer composites, which shows that the functionalized graphene can intensify the arrest of the polymer chains mobility. Meanwhile, it was found that the thermal expansion of the composites exhibited a relation with the phonon mode vibrations and Brownian motions of the graphene in the composites. The computational results of Tg were in good agreement with the experimental results indicating that this computational method can be used to predict effectively Tg of graphene–polymer composites.