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Polymer and Organic Materials Commons™
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Full-Text Articles in Polymer and Organic Materials
General-Purpose Coarse-Grained Toughened Thermoset Model For 44dds/Dgeba/Pes, Michael M. Henry, Stephen Thomas, Mone’T Alberts, Carla E. Estridge, Brittan Farmer, Olivia Mcnair, Eric Jankowski
General-Purpose Coarse-Grained Toughened Thermoset Model For 44dds/Dgeba/Pes, Michael M. Henry, Stephen Thomas, Mone’T Alberts, Carla E. Estridge, Brittan Farmer, Olivia Mcnair, Eric Jankowski
Materials Science and Engineering Faculty Publications and Presentations
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 …