Molecular dynamics simulation study of the mechanical properties of silane coupling agent‐enhanced glass fiber/epoxy resin interfaces

Abstract The molecular dynamics of epoxy resin were modeled using an automated crosslinking program, and the resulting epoxy resin model underwent performance analysis and validation, confirming its validity. Then, using the model of epoxy resin as a foundation, interface models for glass fiber/epoxy resin modified with the silane coupling agents KH550, KH570, and KH792 were constructed. Tensile and shear simulations were conducted on these modified interface models, and the effects of varying grafting densities and temperature on their properties were investigated. The results indicate that following interface modification, the shear strength is significantly improved and increases with grafting density. The three silane coupling agents are ranked according to their effectiveness in increasing shear strength as follows: KH550 > KH792 > KH570. The tensile strength of the interface improves only at the appropriate grafting density, while the tensile strength is reduced when the grafting density becomes excessive. Moreover, the tensile and shear strengths of the modified interface are observed to decrease progressively with rising temperatures. Highlights Molecular dynamics modeling of epoxy resin was conducted and verified. The mechanical properties of the modified interface were analyzed. The failure mechanisms of the modified interface were examined. The temperature impact on the glass fiber/epoxy resin interface was analyzed. The results provide insights into the application of high‐performance composites.