Computation-based design of multifunctional self-curing epoxy resin containing intensive hydrogen bond network: A novel super-strong, high reactivity and flame-retardant coating

Abstract

The crosslink network of epoxy resin has a decisive influence on the overall performance, and the design of special network topologies through computer-aided methods is gaining much more attention. Based on molecular dynamics (MD) simulation and DFT calculation, a novel high-performance epoxy resin containing an amide bond has been ingeniously designed, which can be molded under heating without the addition of curing agent, thus greatly optimizes the fabrication process. The absence of curing agent significantly increases type and number of hydrogen bonds and forming an intensive hydrogen bond network, which leads to ultra-high flexural modulus up to 7026 MPa, 106 % higher than the traditional high-performance resin (AG80/DDM). The catalytic effect of the amide bond greatly improves the curing efficiency, endowing lower post-curing temperature (150 °C), and the rich catalytic sites enables rapid crosslinking of the resin to form more compact network. In addition, the abundant amide bonds impart intrinsic flame retardancy as well as increased char yield to the resin. The resin with ultra-high modulus, high curing efficiency and flame retardancy has good potential for application as protective coating and provides new ideas for the design of high-performance epoxy resins.