Reverse Design of High Strength and High Modulus Epoxy Resin Systems Through Computational Modeling with Experimental Validation.

High-strength and high-modulus epoxy resins are key elements for preparing carbon-fiber-reinforced polymer composites, which play an irreplaceable role in aerospace. In this study, five optimal epoxy systems were developed utilizing the reverse design strategy. The reverse design strategy was based on the ideal resin and curing agent structures offered by the AI polymer platform, and the rules were summarized to create an optimum resin formulation. The formulations used m-phenylenediamine (MPD) as the principal curing agent, which was modified with 10 wt% diethyltetramethylenediamine (DETDA), 10 wt% 4,4'-diaminodiphenylmethane (DDM), or 10 wt% triethylenetetramine (TETA) to establish multiple crosslinking networks. Systematic characterization using differential scanning calorimetry (DSC) and rheological analysis revealed that the optimized activation energy was 55.95-63.42 kJ/mol, and the processing viscosity was ≤500 mPa·s at 80 °C. A stepwise curing protocol (3 h@80 °C, 2 h@120 °C, and 3 h@180 °C) was established to achieve a complete crosslinking network. The results showed that the system with 10% DDM had a tensile strength of 132.6 MPa, a modulus of 5.0 GPa, and a glass transition temperature of 253.1 °C. This work advances the rational design of epoxy resins by bridging molecular architecture with macroscopic performance, offering a paradigm for developing a next-generation matrix tailored to accommodate extreme operational demands in high-end engineering sectors.