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 (T-g) of graphene-polymer composites. It was found that the functionalization of graphene can greatly enhance T-g 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 T-g were in good agreement with the experimental results indicating that this computational method can be used to predict effectively T-g of graphene-polymer composites. (c) 2013 Elsevier B.V. All rights reserved.