Characterization of cure behavior in epoxy using molecular dynamics simulation compared with dielectric analysis and DSC

Abstract

The curing behavior of a thermosetting material that influences the properties of the material is a key issue for predicting the changes in material properties during processing. An empirical equation can describe the reaction kinetics of the curing behavior of an investigated material, which is usually estimated using experimental methods. In this study, the curing process of an epoxy resin, the polymer matrix in an epoxy molding compound, is computed concerning thermal influence using molecular dynamics. Furthermore, the accelerated reaction kinetics, which are influenced by an increased reaction cutoff distance, are investigated. As a result, the simulated crosslink density with various cutoff distances increases to plateau at a crosslink density of approx. 90% for the investigated temperatures during curing time. The reaction kinetics are derived according to the numerical results and compared with the results using experimental methods (dielectric analysis and differential scanning calorimetry), whereby the comparison shows a good agreement between experiment and simulation.