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

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