▎ 摘　　要

This study aims to investigate the thermal and mechanical properties of graphene/epoxy nanocomposites using molecular dynamics (MD) simulation. Three different formats of graphene: graphene flakes, intercalated graphene and intercalated graphene oxide, were incorporated respectively in an epoxy matrix to form the graphene/epoxy nanocomposites. The mechanical properties of the graphene/epoxy nanocomposites, including Young's modulus (E), glass transition temperature (T-g) and coefficient of thermal expansion (CTE), in terms of three different formats of graphene, were characterized in this study. In addition to the mechanical properties, the influences of graphene on the density distribution of epoxy polymers in the nanocomposites were also examined. The results showed that the local density in the vicinity of the graphene is relatively high, and then progressively decreases to the bulk value in regions further away from the interface. On the other hand, for the mechanical and thermal properties, the nanocomposites with intercalated graphene exhibit a higher Young's modulus, a higher glass transition temperature and a lower thermal expansion coefficient than do those with graphene flakes. This is because the intercalated graphene can lead to a high amount of high density polymer in the nanocomposites, and thus enhance the overall properties of the nanocomposites. In addition, the interacted graphene oxide provides the best reinforcement of the three systems of nanocomposites. Based on the calculation of interaction energy, it appears that the oxide modification of the graphene surface can effectively lead to the high interaction energy, such that the graphene oxide can demonstrate a relatively high reinforcing efficiency. (C) 2013 Elsevier Ltd. All rights reserved.