Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study

Adhesive strength is known to change significantly depending on the direction of the force applied. In this study, the peel and tensile adhesive forces between the hydroxylated silica (001) surface and epoxy resin are estimated based on quantum chemical calculations. Here, density functional theory (DFT) with dispersion correction is used. In the peel process, the epoxy resin is pulled off from the terminal part, while in the tensile process, the entire epoxy resin is pulled off vertically. As a result of these calculations, the maximum adhesive force in the peel process is decreased to be about 40% of that in the tensile process. The adhesion force-displacement curve for the peeling process shows two characteristic peaks corresponding to the process where the adhesive molecule horizontally oriented to the surface shifts to a vertical orientation to the surface and the process where the vertical adhesive molecule is dissociated from the surface. Force decomposition analysis is performed to further understand the peel adhesion force; the contribution of the dispersion force is found to be slightly larger than that of the DFT force. This feature is common to the tensile process as well. Each force in the peel process is about 40% smaller than the corresponding force in the tensile process.

Automated summary

In this study, the peel and tensile adhesive forces between hydroxylated silica (001) and epoxy resin are estimated using density functional theory (DFT) with dispersion correction. The calculations show that the maximum adhesive force in the peel process is about 40% of that in the tensile process. The adhesion force-displacement curve for the peeling process exhibits two characteristic peaks, corresponding to the shift in orientation of the adhesive molecule and the dissociation of the adhesive molecule from the surface. Force decomposition analysis reveals that the dispersion force contributes slightly more to the adhesive force than the DFT force, which is consistent with the tensile process. Each force in the peel process is about 40% smaller than the corresponding force in the tensile process.