Accelerating elastomer innovation through digital-first materials design

STFC Hartree Centre and IBM collaborated with Falcon Project Ltd through the Hartree National Centre for Digital Innovation (HNCDI) to develop digital workflows that support faster, safer exploration of advanced elastomer materials using computer simulation.

Challenge

Elastomeric binders are a key component in high-performance applications such as composite rocket propellants. Their performance depends on a complex combination of factors, including polymer structure, how additives are dispersed, and how the material responds to mechanical stresses. Recent advances in energetic polymers offer opportunities to improve performance, but testing new formulations is difficult. Traditional experimental approaches are slow, costly and can pose safety risks due to the energetic nature of the materials involved. Specialist facilities are often required, limiting how many candidates can be explored. Falcon Project Ltd needed a safer, faster way to assess and refine new material formulations without relying solely on physical testing.

Approach

We developed automated digital workflows that enable polymer materials to be built, tested and analysed virtually. These workflows use computer simulations to model material behaviour at a molecular level, providing insight into properties such as strength, flexibility, compatibility between components, and surface adhesion. The project delivered reusable tools to generate realistic digital representations of polymer systems and simulate how they behave under different conditions. By running these virtual experiments, the team was able to explore how changes in material composition affect performance without producing physical samples. Although developed to meet The Falcon Project Ltd’s specific needs, the workflows were designed to be modular and have already been applied in other HNCDI projects.

Benefits

The project established a digital-first approach to materials development that reduces cost, time and risk in early-stage research The Falcon Project Ltd can now screen more material candidates safely and focus physical testing on the most promising options. The tools developed have wider relevance across sectors such as aerospace, automotive and advanced manufacturing, where performance, safety and sustainability are critical. By enabling earlier insight into material behaviour, the project supports better decision-making and accelerates innovation.

“We are in an exciting time where computer simulations are capable of leading R&D experiments and the highly skilled team at the Hartree Centre have enabled Falcon to further this journey by creating future options and possibilities for the UK.”

Professor, Ken Lewtas, The Falcon Project Ltd.