Molecular dynamics simulation for cross-linking processes and material properties of epoxy resins with the first principle calculation combined with global reaction route mapping algorithms

Abstract: Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base resin and curing agent. The reaction uses activation energy and heat of formation data obtained by first-principle calculations coupled with global reaction route mapping (GRRM) algorithms. Density, glass transition temperature, Young's modulus, and curing conversion is used to validate the procedure. Experimental and simulation results indicate that base resin with multi-functional reaction groups increases glass-transition temperature and Young's modulus because of cross-linked formations at the molecular scale.