Modelling and Simulation

We support researchers who use modelling and simulations themselves, but also provide a route for new collaborations between industry and academia or between simulation and experiment.

Our goals are to:

• Accelerate innovation in materials through physics-based modelling and computational simulation.
• Enable data-centric and AI-based materials research.
• Facilitate collaboration to exploit complementarity in simulation and experiment and bring together academia and industry.

Modelling and simulation of materials involve taking mathematical descriptions of material behaviour and using computational tools to explore these descriptions.

Numerous approaches to modelling and simulation exist, covering all the types of materials we use—from metals and ceramics to biomaterials and 2D materials—across the full range of time and length scales where their behaviour is significant, from atoms and electrons to the scale of engineering components and beyond.

Royce possesses expertise across the modelling and simulation domain, with researchers developing and deploying cutting-edge techniques alongside experiments to predict, explain, and enhance material behaviour while creating new, improved materials.

The Modelling and Simulation Research Area is integral to all Royce activities and serves as a key pillar of the Institute’s Materials 4.0 strategy, which drives the acceleration of materials innovation through digital methods. This includes support for the new Royce Centre for Doctoral Training in Developing National Capability for Materials 4.0.

The modelling and simulation capabilities of Royce span a full range of modelling techniques, length scales and applications. This includes the use of exciting developments in machine learning, artificial intelligence, multiscale modelling, and quantum computing capabilities.

These techniques are being applied across Royce’s research remit, including battery materials, nuclear materials, complex fluids, polymers, graphene, metals, alloys, photovoltaics, carbon/soil, continuum mechanics and large quantum simulations.

• Materials 4.0 National Strategy
• Material 4.0 CDT
• Physical Sciences Data Infrastructure
• CECAM (Centre Européen de Calcul Atomique et Moléculaire)
• Collaborative Computational Project for the Study of the Electronic Structure of Condensed Matter (CCP9)