Hexcel Composites Ltd., an innovation leader in composite materials, needs rapid access to the properties of thermoset polymers. In collaboration with University College London and University of Rennes, they applied ensemble-based atomistic Molecular Dynamics methods not only to predict the glass transition of highly cross-linked epoxy resins but also to quantify the error in their predictions. They thus provide a crucial indicator of the confidence in their estimate, serving as a practical guide for experimental work.
The initial structures were constructed using the MedeA Amorphous Materials Builder. Realistic models of complex crosslinked polymer systems, cured with aromatic amines, were created with the MedeA Thermoset Builder. The calculated glass transition temperatures, obtained using the LAMMPS software environment coupled with the Materials Design forcefield PCFF+, show excellent agreement with experimentally determined values.
James L. Suter, Werner A. Müller, Maxime Vassaux, Alexandros Anastasiou, Martin Simmons, David Tilbrook, Peter V. Coveney “Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation” J. Chem. Theory Comput. 2025, https://doi.org/10.1021/acs.jctc.4c01364
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