A Semi-analytical and Experimental Approach Using Molecular Dynamic Simulation for Thermo-mechanical Properties of Surface Functionalized Epoxy/Polyurethane/MWCNT/ZnMoO4 Nanocomposites

In this research, the effect of ZnMoO 4 nanoparticles (ZM NPs: A) and multi-wall carbon nanotubes (MWCNT: B) on the tensile strength of the epoxy/polyurethane (EP) matrix was investigated using the response surface methodology (RSM). This model was examined through an experimental procedure, and the results illustrated that the RSM was an appropriate tool for optimizing ε, σ y , and σ u . In addition, due to the importance of the interaction energy (E int. ) for understanding chemical reactions, the E int. of the SWCNT-COOH, ZM NPs and SWCNT-COOH/ZM particles with the EP/PU polymers was assessed using the molecular dynamic (MD) simulation. The results revealed that the E int. , values for the EP/PU/ZM, EP/PU/SWCNT-COOH, EP/PU/ZM/SWCNT-COOH nanocomposites were −31.08, −18.18, and −50.33 eV, respectively. Therefore, the E int. values between EP/PU and ZM/SWCNT-COOH was obviously higher than that of the EP/PU/CNT and EP/PU/ZM specimens.