MXene-Reinforced Epoxy Adhesives in Structural Bonding: Experimental Investigation and MD Simulations

Abstract

This study addresses the effect of the morphology and surface chemistry of Ti3C2Tx MXene nanoparticles (NPs) on the mechanical properties, adhesion, and thermal stability of the epoxy-based adhesives using a combination of experimental and molecular dynamics (MD) simulation techniques. The results reveal that the incorporation of 0.5 phr (3-aminopropyl) triethoxysilane (APTES)-functionalized MXene enhances the tensile strength, modulus, toughness, lap shear strength, and initial degradation temperature (TIDT) by 14.08%, 32.19%, 50.81%, 56.13%, and 14.40%, respectively, compared to the neat adhesive. The results show that the adhesives reinforced by the functionalized NPs exhibit the best performance in comparison with those reinforced by blank single-layer or multilayer NPs. The MD simulation results indicate that the blank single-layer and multilayer MXene NPs increase the flexibility and diffusivity of the epoxy chains and also demonstrate that using single-layer MXene leads to a higher modulus compared to using multilayer MXene, which confirms the experimental trends. © 2025 Society of Plastics Engineers.