Abstract
Adhesion mechanisms on aluminum/epoxy resin interface are investigated quantum mechanically at the molecular level. Some cluster models of Al(OH)3/diglycidyl-ether of bisphenol A (DGEBA) are constructed for a consideration of the adhesive interaction between aluminum surface and DGEBA. Geometry optimizations based on density-functional-theory calculations reveal that hydrogen bonding interactions are essential in this adhesive interaction. Adhesion models via hydrogen bonding between α-Al2O3•(OH)x and DGEBA are build in a unit cell with periodic boundary conditions. Calculated results on adhesion energy showed that DGEBA can form some hydrogen bonds with hydroxyl groups on top of aluminum surfaces. Adhesive forces of the models are calculated by plots of the total energy as a function of the distance between α-Al2O3•(OH)x and DGEBA. The theoretical results based on the simple models are consistent with experimental adhesion tensile forces. It is suggested that the adhesion is caused by hydrogen bonding interactions.
