The interface of graphene/epoxy was studied using molecular dynamics simulations by calculating the work of separation and traction-separation responses in the normal mode. The influence of functionalization of the graphene layers on the traction-separation behaviour was also examined by grafting hydroxyl, carboxyl, and carbonyl groups. It is shown that the magnitude of the maximum traction is clearly larger for functionalized graphene/epoxy systems as compared to pristine graphene. The work of adhesion also shows a clear difference in the interface behaviour of functionalized graphene/epoxy and pristine/epoxy systems with the presence of functional groups generating higher values of work of separation.

中文翻译：

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功能化石墨烯-环氧树脂复合材料的界面表征

通过计算正常模式下的分离功和牵引-分离响应，使用分子动力学模拟研究了石墨烯/环氧树脂的界面。通过接枝羟基、羧基和羰基，还研究了石墨烯层的官能化对牵引-分离行为的影响。结果表明，与原始石墨烯相比，功能化石墨烯/环氧树脂系统的最大牵引力的幅度明显更大。粘附功还显示功能化石墨烯/环氧树脂和原始/环氧树脂系统的界面行为存在明显差异，其中官能团的存在会产生更高的分离功值。