  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.
