Epoxy-amine thermosets, due to their unique properties, are widely used materials in various structural and specialty composites applications. By tailoring the chemistry of such thermosets, we can create materials with superior properties that are required for a specific application. However, synthesis and testing of such materials in a laboratory setting is both time- and resource-intensive. The ability to computationally evaluate the properties of thermoset polymers as well as understanding the underlying relationship between their molecular structure and properties would allow us to drive the innovation of new thermosets. In our work, we apply molecular dynamics (MD) approach to efficiently study the properties of these cross-linked polymers. When creating such systems <i>in silico</i>, capturing the kinetics involved in the cross-linking step is critical in building realistic thermoset polymer systems. We employ automated quantum mechanics (QM) tools to identify key reaction steps and their kinetics involved in polymer synthesis and matrix-crosslinking. We employ this information in our crosslinking tool, along with our accurate forcefield and GPU accelerated MD code, to create realistic thermoset system morphologies, and efficiently study their properties. We evaluated several properties such as gelation point, glass transition temperatures, moisture uptake, and mechanical properties, including elastic modulus, yield point, and yield strain. Additionally, we compare the properties of several multifunctional epoxy resins and report the trends observed. 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.

Efficient and accurate modeling of thermosets <i>via</i> a synergistic combination of quantum mechanics and molecular dynamics simulations

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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