Constructing and characterizing various multi-component crosslinked epoxy resins based on molecular dynamics simulations with a curing reaction model

Abstract

Epoxy resins are extensively used as the matrix for carbon-fiber-reinforced plastic (CFRP) in commercial airplanes due to their outstanding thermomechanical properties. Until now, few researchers have simulated multicomponent epoxy resins. In this work, the impact of stoichiometric variations in the base resins in the Di Glycidyl Ether of Bisphenol A (DGEBA)/Tetra Glycidyl Diamino Diphenyl Methane (TGDDM)/4,4′-Diamino Diphenyl Sulfone (4,4′-DDS) system on the curing process and thermomechanical properties is investigated. When the proportions of each component are comparable, the curing process is primarily determined initially by the component with a lower activation energy and subsequently by the component with a relatively greater quantity during the high conversion rate stage. Furthermore, a higher proportion of TGDDM in the DGEBA/TGDDM/4,4′-DDS system results in an increased number of ring structures, which in turn leads to enhanced thermomechanical properties. Our Python-LAMMPS algorithm can be further developed for designing new multi-component epoxy resin materials.