The computational science work will be carried out at the DLR Institute for Future Fuels in Cologne as part of European projects. The candidate will be part of an interdisciplinary, multinational research team of chemists, physicists, chemical, mechanical and materials engineers and will have access to numerical tools and a broad infrastructure for the structural elucidation of solids available at the DLR facilities in Cologne-Porz-Wahn.

The specific calculations will focus on material and reactor requirements of different cyclic processes relevant for the use of concentrated solar power (CSP) systems as well as for industrial waste heat recovery applications. In particular, so-called "oxygen transfer" properties of oxides of multivalent metals will be investigated. These are e.g. multi-cation oxides based on perovskites such as CaMnO3, but also High Entropy Oxides (HEO) are of interest. Such materials can be reduced by heat from renewable energy sources, e.g. hot air from an air-driven solar thermal power plant or excess electricity from photovoltaics or wind power. The resulting reduced material can then be oxidised with air to generate "solar power" or industrial process heat respectively, when needed but
renewable energy sources are not available (for example at night). Current work at DLR has already shown that certain low-cost materials are not only capable of such cyclic redox operation, but can also be formed into stable reticulated porous ceramic structures (e.g. "ceramic foams"). For future commercialisation of such concepts, it is necessary to develop, through rational design from the atomic level, ceramic materials that have the potential to be formed into stable porous structures and to enable reversible cyclic redox operation with long material lifetimes.

In this respect, the main aims and objectives of the computational work are as follows:

• High-throughput computational screening and optimisation of perovskite compositions based on earth-rich, non-critical and environmentally friendly elements through atomistic-scale modelling  and simulation using methods such as Density Functional Theory (DFT) or molecular dynamics to rationally support materials synthesis research.
• Screening of different possible redox pairs depending on the concentration and valence of the cation dopants with regard to the extent of reduction/oxidation δ in redox schemes. Calculation of thermodynamic parameters such as reduction enthalpies as a function of material composition and at different operating temperatures and oxygen partial pressures.
• Simulations of solid-state structures to correlate them with chemical reactions and resulting lattice distortions (expansion/contraction) and dimensional changes.
• Cross-fertilization of atomistic-scale modelling results with experimental work/data provided by ongoing projects.
• Simulation studies for the development of components made of redox-oxide materials.
• Quality assurance documentation of models and simulation studies.
• Preparation of scientific publications and representation of project results at conferences.
• Communication with project partners in German and European projects.
• Development of exploitation strategies for the project results.