Abstract
In recent years, the use of multi-materials for weight reduction and performance improvement has become popular in a wide range of fields, from the automotives to the medical devices. In this study, we focused on silane coupling agents, which enable strong adhesion between organic and inorganic materials, and investigated the adhesion mechanism to metals by first-principles calculations. In particular, we compared the molecular structures of silane coupling agents and analyzed their effects on interfacial bond strength. As a result, it was found that the adhesion strength of GPS to aluminum was high, followed by MPS and APS, which was the lowest. The difference in stiffness and adhesive strength was due to deformation of the molecular structure, i.e., it was dominated in the balance between stretching and rotation of molecular structures.
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