Effect of adsorption, hardener, and temperature on mechanical properties of epoxy nanocomposites with functionalized graphene: A molecular dynamics study.

Investigating Epoxy/hardener ratio and adsorption rate in epoxy/graphene oxide nanocomposites is of great importance, since these values can affect on the mechanical properties of the nanocomposite. In this study, molecular dynamics simulation was used to investigate and compare the mechanical properties of epoxy/graphene and graphene oxide nanocomposites (EPON 828, EPON 862, Epoxy Novolac, and Cycloaliphatic Epoxy with GNs and GO). Also, the effect of different weight percentages of graphene oxide (0,1,3 and 5 wt %), different weight percentages of epoxy compared to hardener, adsorption rate, and different temperatures were studied. The results showed that increasing the weight percentage of graphene oxide in epoxy matrices improved the adsorption rate between Epoxy/GO and the strength of nanocomposites. In addition, the amount of Young's modulus slightly decreased with increasing the temperature. Besides, the highest amount of Young modulus was obtained by increasing the weight percentage of epoxy to hardener at 63:37 wt %. Moreover, by comparing the mechanical properties of epoxy nanocomposites at 5 wt % graphene oxide, the highest Young modulus were found to be related to Novolac/GO 4.27 Gpa and EPON 862/GO 4.24 Gpa. This study contributes to a more comprehensive understanding on the behavior of the mechanical properties of epoxy/graphene oxide nanocomposites.