Material genome approach-based design of multi-functional self-curing epoxy resin with intrinsic flame retardancy and ultra-high modulus

Data-driven methods or computational techniques have opened new paradigms for the rational design of materials. The introduction of specific groups could largely enhance anti-flammable and mechanical properties for epoxy resins. In this work, two high-performance epoxy resins (mABAEP and SAAEP) containing assisted flame-retardant “genes” were designed adopting a material genome approach combined with DFT calculations and synthesized through a one-pot method. The resin can be automatically molded in the presence of a heat source without mixing with hardener, called “self-curing”, which considerably increases the density of assisted flame-retardant “genes”. The presence of such “genes” in epoxy resin could promote char layer formation and release nonflammable gases during combustion, further improving flame retardancy. On the other hand, those “genes” with strong polarity enhance intermolecular forces thus reducing the motility of chain segments. The bending test shows that SAASC (SAAEP after self-curing) has higher flexural modulus and flexural strength (5155 MPa, 125.7 MPa) compared to E51/DDM (2564 MPa, 103.7 MPa), with 101% and 21% improvement respectively. In addition, SAASC has a higher glass transition temperature (217 °C) and char yield (45.0%), as well as superior antibacterial properties, which can satisfy multifunctional applications.