Energy, renewables & nuclear

Find and screen new materials options, reducing costly, time-consuming physical testing

Gain deep mechanistic insight into degradation, diffusion, and reaction processes

Improve confidence in materials performance under extreme operating conditions

Address regulatory questions on long-term behavior with physics-based evidence

Proton Hopping

Leading energy companies and research institutions such as Saudi Aramco, UKAEA,

TotalEnergies, and IFP use Materials Design software to understand the materials and processes that drive cost, efficiency, and environmental impact for energy generation, storage, distribution, and conversion. They tackle challenges from fuel cell membranes and battery electrode materials to nuclear reactor components and corrosion-resistant alloys. Supporting the transition to lower carbon technologies, simulation accelerates innovation, reduces experimentation, and shortens development cycles.

Why Materials Design?

Nuclear and thermal power: fuel cladding, reactor components, and corrosion-resistant alloys for extended service life.

Energy storage: High-energy-density cathodes and solid-state electrolytes for next-generation batteries.

Oil and gas: Catalysts for production efficiency and solvents for CO2 capture.

Renewables: Photovoltaic materials and structural composites for solar systems and wind turbines.

Example applications

Case studies

TotalEnergies

TotalEnergies leverages Materials Design’s modeling technology to engineer next generation CO₂ capture solvents.

A Materials Design webinar described the development of a computational approach based on molecular modeling to predict the CO2 absorption rates in aqueous tertiary amines. The predictions are validated using experimental data. The key to the new model’s excellent accuracy is to include the solvation effects in the computation of the free energy barrier for the reaction of CO2 absorption. The approach is currently being used by Total to guide the experimental screening of amines.

UKAEA

UKAEA is speeding up experimental cycles for its cutting-edge research into nuclear fusion. Tungsten is a main plasma-facing material candidate but can easily oxidise during fusion operation. Retention of tritium (T) in tungsten (W) and its oxidation is a concern but tritium permeation experiments are challenging. A collaboration between Materials Design and UKAEA conducted atomistic simulations using ab initio density functional theory and machine-learned potentials to map the structural, thermodynamic, and kinetic properties of the T-WOx system (x = 0 to 3). The simulations revealed that T permeability is low in WO2, intermediate in W, and relatively high in WO3. Diffusion of T is slowest in WO2 suggesting this oxide could be used as a tritium permeation barrier.

Reference: Nuclear Materials and Energy 38 (2024) 101611

Product highlights

Compute accurate structural and electronic properties-critical for predicting performance in nuclear and battery applications-with MedeA VASP.

Simulate diffusion, mechanical behavior, and thermal properties to reduce experimental iterations with MedeA LAMMPS.

Streamline materials discovery using automated, reproducible screening workflows with MedeA Flowcharts, freeing engineering time for interpretation and decision-making

Predict fluid behavior for reservoir fluids, natural gas, lubricants and industrial solvents with MedeA GIBBS.

Ensure material reliability across operational extremes by predicting mechanical properties with MedeA MT.

All products