Herein, epoxy resin is cured by coupling quantum chemical calculations with molecular dynamics simulations that enable the prediction of material characteristics with fewer artificial parameters. 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 algorithms. Density, glass-transition temperature, Young's modulus, and curing conversion are used to validate the procedure. Experimental and simulation results indicate that base resin with multi-functional reaction groups increase glass-transition temperature and Young's modulus because of cross-linking at the molecular scale.
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