Epoxy is a class of thermosetting resins and has been widely used as a representative example of structural adhesives. Nevertheless, it remains unclear how the epoxy resin and curing agent are present on the adherend surface and how they move around dynamically and react with each other to form a three-dimensional network. We here adopt a fully atomistic molecular dynamics (MD) simulation to study molecular events of an epoxy resin composed of hydrogenated bisphenol A diglycidyl ether and 1,4-cyclohexanebis(methylamine) at the interface using a narrow gap, which was sandwiched between copper surfaces. The depth profiles of the density, molecular orientation, and concentration in addition to molecular diffusivity at the interface are addressed. These are finally combined with the kinetics for the curing reactions at the interface. Although some of the information here obtained is accessible by experimentation, most is not. We believe that the findings of this study will lead to a better understanding of the adhesion phenomenon.

中文翻译：

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铜界面上环氧胺体系的分子事件

环氧树脂是一类热固性树脂，已被广泛用作结构粘合剂的代表性实例。然而，仍不清楚环氧树脂和固化剂如何存在于被粘物表面上，以及它们如何动态地运动并彼此反应以形成三维网络。我们在这里采用完全原子分子动力学（MD）模拟来研究由氢化双酚A二缩水甘油醚和1,4-环己烷双（甲胺）组成的环氧树脂在分子界面上的狭窄间隙，该间隙夹在铜表面之间。除了界面处的分子扩散性外，还讨论了密度，分子取向和浓度的深度分布图。这些最终与界面处固化反应的动力学结合在一起。尽管此处获得的某些信息可以通过实验获得，但大多数信息却并非如此。我们相信这项研究的结果将使人们更好地了解粘附现象。