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Computational modelling

Our computational modelling capabilities include data-driven modelling and rapid materials development through computational design.

Data-driven modelling

We have leading edge expertise in the use of data-constrained materials modelling of material properties and performance.

Our approach uses X-ray computer tomography to create high-resolution 3D maps of material composition and microstructure. It has been used to characterise the microscopic spatial distribution of corrosion products in corroded and corrosion-inhibited systems, as well as determining diffusion paths.

We’ve demonstrated this technology in evaluating aerospace primers. It can also be applied to mineral porosity, resource quality and the quality of composite structures such as carbon-fibre composites, alloys or ceramics.

Rapid material development through computational design

We’re developing two technologies to dramatically cut the discovery phase of materials development – one of these being computational design.

Computational design allows molecular-level design of materials and lifetime performance for components and structures to be evaluated.

It enables rapid prediction of material properties that can be matched against the required service performance. These techniques are currently being applied to electrochemical processes including new corrosion inhibitor discovery and new battery systems.

For more information contact:

Dr Ivan Cole