The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.
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Henry, Michael M.; Thomas, Stephen; Alberts, Mone’t; Estridge, Carla E.; Farmer, Brittan; McNair, Olivia; and Jankowski, Eric. (2020). "General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES". Polymers, 12(11), 2547-1 - 1547-18. https://doi.org/10.3390/polym12112547