Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces
Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces
复制标题
界面官能团对环氧树脂与铝表面粘合作用贡献的理论研究
DOI：
10.1021/acs.langmuir.2c00529
复制
发表时间：
2022
期刊：
影响因子：
3.9
通讯作者：
Yoshizawa Kazunari
中科院分区：
文献类型：
--
作者：
Nakamura Shin;Yamamoto Satoru;Tsuji Yuta;Tanaka Keiji;Yoshizawa Kazunari
为了保证环氧树脂胶粘剂粘接产品的质量和可靠性，阐明其微观粘接机理是必不可少的。采用分子动力学（MD）和密度泛函理论（DFT）相结合的方法，研究了环氧树脂与羟基化γ-Al 2 O3（001）表面的粘接作用和粘接强度.模拟了双酚A二缩水甘油醚（DGEBA）与4，4 ′-二氨基二苯砜（DDS）组成的环氧树脂的固化反应。树脂结构被划分为片段结构，使用DFT计算来研究每个官能团与氧化铝表面的相互作用。从粘附结构的特点和计算的粘附能，它被发现，与氧化铝表面上的羟基形成氢键的片段导致大的粘附能。另一方面，通过分散相互作用吸附在氧化铝表面上的碎片导致小的粘附能。从Hellmann-Feynman力计算评价的粘附力表明，来自DGEBA的羟基和苯醚部分对DGEBA/DDS环氧树脂的粘附应力的显著贡献。环氧树脂与表面之间的氢键的方向和氢键的供体和受体之间的界面处的几何形状的差异起着核心作用，在保持粘接强度在粘接界面的失效过程中。
To ensure the quality and reliability of products bonded by epoxy resin adhesives, elucidation of the microscopic adhesion mechanism is essential. The adhesive interaction and bonding strength between epoxy resins and hydroxylated γ-alumina (001) surfaces were investigated by using a combined molecular dynamics (MD) and density functional theory (DFT) study. The curing reaction of an epoxy resin consisting of diglycidyl ether of bisphenol A (DGEBA) and 4,4′-diaminodiphenyl sulfone (DDS) was simulated. The resin structure was divided into fragmentary structures to study the interaction of each functional group with the alumina surface using DFT calculations. From the characteristics of the adhesive structures and the calculated adhesion energies, it was found that the fragments forming hydrogen bonds with hydroxy groups on the alumina surface resulted in large adhesion energies. On the other hand, the fragments adsorbed on the alumina surface via dispersion interactions resulted in small adhesion energies. The adhesion forces evaluated from the Hellmann–Feynman force calculations indicated the significant contribution of the hydroxy groups and benzene ether moieties derived from DGEBA to the adhesive stress of the DGEBA/DDS epoxy resin. The direction of hydrogen bonding between the epoxy resin and the surface and the difference in geometry at the interface between the donor and acceptor of hydrogen bonding played a central role in maintaining the adhesive strength during the failure process of the adhesive interface.