Enhancing epoxy resin curing: Investigating the catalytic role of water as a trace impurity in dense crosslinked network formation using an advanced cat-GRRM/MC/MD Method1
Yingxiao Xi, H. Fukuzawa, Gota Kikugawa, Yinbo Zhao, Yoshiaki Kawagoe, Tomonaga Okabe, Hajime Kishi, Naoki Kishimoto
Abstract
The catalytic effect of water, a trace impurity in resins, facilitates efficient curing, affording a dense crosslinked network structure. Crosslinked networks are crucial for polymer properties. Water considerably influences the reaction pathways and kinetics and the final network structure and material properties. This study advances the cat-GRRM/MC/MD method to explore the specific role of water molecules as catalysts, though an impurity, in the curing of epoxy resins. Global reaction route mapping was used to compute the chemical reaction pathways and the corresponding energies. The resin properties were predicted via molecular dynamics simulations, complemented by the Monte Carlo method to simulate reaction kinetics and bond formation processes. Water molecules act as unique catalysts in the curing of epoxy resins, altering the reaction pathways and reducing the activation energies. The study revealed significant improvements in the physical properties of the resulting epoxy resins, aligning them more closely with the experimental material characteristics. • Global reaction route mapping reveals unique reaction pathways influenced by water. • Quantum chemical calculations and molecular dynamics simulations predict resin properties accurately. • Three-dimensional distribution and radial distribution function analyses reveal water's impact on the network structure.