Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces

• DOI: 10.1021/acs.langmuir.2c00529
• Publication Date: 2022-05-19T15:02:22Z
• Authors: Shin Nakamura; Satoru Yamamoto; Yuta Tsuji; Keiji Tanaka; Kazunari Yoshizawa
• Keywords: Diglycidyl ether

To ensure the quality and reliability of products bonded by epoxy resin adhesives, elucidation microscopic adhesion mechanism is essential. The adhesive interaction bonding strength between resins hydroxylated γ-alumina (001) surfaces were investigated using a combined molecular dynamics (MD) density functional theory (DFT) study. curing reaction an consisting diglycidyl ether bisphenol A (DGEBA) 4,4'-diaminodiphenyl sulfone (DDS) was simulated. structure divided into fragmentary structures to study each group with alumina surface DFT calculations. From characteristics calculated energies, it found that fragments forming hydrogen bonds hydroxy groups on resulted in large energies. On other hand, adsorbed via dispersion interactions small forces evaluated from Hellmann-Feynman force calculations indicated significant contribution benzene moieties derived DGEBA stress DGEBA/DDS resin. direction difference geometry at interface donor acceptor played central role maintaining during failure process interface.