SAMPE Europe 2025

Insights into the thermal oxidation process of epoxy resin systems using a multiscale modelling approach

Speaker:
Irene Bechis, Senior Scientist II, Schrödinger

Abstract:
Understanding and controlling the risk of degradation of polymers during their service life is crucial to the design of more durable materials. Indeed, exposure to temperature, oxygen or UV light is often responsible for the deterioration of some of the key properties of polymers such as adhesive strength, plasticity and toughness. However, mapping degradation pathways can be challenging, as they involve multistep reactions that are highly dependent on the polymer chemistry and are difficult to study in experiments. Molecular simulations can provide atomic-level insights into degradation processes, especially in their early stages, not easily captured in experiments. Modelling allows us to identify where degradation is most likely to occur, isolate and explore specific degradation pathways, linking changes in properties to degradation-induced chemical modifications.

In this study, we leverage a multiscale computational approach to investigate the response to thermal oxidation of model epoxy amine systems. We show how a hybrid molecular-dynamics and Monte Carlo approach combined with quantum mechanical calculations can help shed light on a complex degradation behaviour, complementing the information coming from experiments. This study enhances our understanding of the oxidative process of epoxy amine thermosets and demonstrates a workflow that, combined with experiments, can guide polymer formulation design.