Efficient and accurate modeling of thermosets via a synergistic combination of quantum mechanics and molecular dynamics simulations

Atif Afzal, Senior Scientist

Epoxy-amine thermosets, due to their unique properties, are widely used materials in various structural and specialty composites applications. In our work, we apply molecular dynamics (MD) approach to efficiently study the properties of these cross-linked polymers. When creating such systems in silico, capturing the kinetics involved in the cross-linking step is critical in building realistic systems. We employ automated quantum mechanics (QM) tools to identify key reaction steps and their kinetics involved in polymer synthesis and matrix-crosslinking, and include this information in our crosslinking tool. We evaluate several properties such as gelation point, glass transition temperatures, and mechanical properties of these systems and report the trends. We demonstrate that a synergistic combination of QM and MD simulation enables the generation of realistic thermoset polymer morphologies and reliable prediction of their properties.