MedeA in Publication: A Study Using MedeA for Reliable Prediction of Thermo-Mechanical Properties of Sustainable Resins

Michelin and CNRS researchers from the University of Clermont Ferrand have combined experimental methods and molecular simulations to investigate the thermo-mechanical properties of various bio-based epoxy resins. The triglycidyl ether of phloroglucinol (TGEP) and diglycidyl ether of vanillyl alcohol (DGEVA), derived from renewable sources like wood dust and vanillin, were crosslinked with various amines, including aliphatic, cycloaliphatic, and cycloaromatic types. The PCFF+ force field was used to model molecular interactions, and the MedeA materials simulation environment and LAMMPS were employed in the simulations, combined with Differential Scanning Calorimetry (DSC). The molecular simulations were shown to reproduce experimentally observed variations in system properties as a function of the nature of the epoxy polymer and hardener, facilitating focused future research.

S. Laget et al. “Thermo-mechanical properties of sustainable resins through a combined experimental and molecular simulation approach” Polymer, 325, 128240 https://doi.org/10.1016/j.polymer.2025.128240

#MolecularModeling #PolymerResearch #PolymerDesign #PolymerProperties 

#BiosourcedEpoxy #SustainableMaterials #PolymerInnovation #MolecularDynamics #MaterialDiscovery #PolymerApplications #PlasticsIndustry #compchem #LAMMPS

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