Transport and Reactions in Complex Heterogeneous Multiphase Systems

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The goal of this project is to develop a reliable, theoretical, and computational framework for transport and reactions in complex heterogeneous multiphase systems based on mathematical, physical, and thermodynamic principles.The project consists of two main themes with cross-linking throughout: 1. Modelling and analysis of novel, effective macroscopic transport formulations for catalysts in fuel cells that allow for reliable, efficient, and low dimensional computational schemes in contrast to models fully resolving the microscale. 2. Developing a novel computational multiscale framework for transport and reactions in complex heterogeneous multiphase systems. The project applies rigorous, mathematical and physical modelling with state-of-the-art methodologies such as variational, physical, and thermodynamic analysis based on calculus of variations, gradient flows, statistical mechanics and thermodynamics as well as novel computational approaches allowing for the reliable and efficient discretisation of complex heterogeneous multiphase systems. The ultimate aim is the systematic and predictive theoretical and computational analysis as well as the optimization of complex heterogeneous multiphase systems with the goal of reducing material costs and of increasing longevity by a novel and general computational multiscale framework. As a consequence, the results from the proposed work shall guide experiments for gaining fundamental understanding of the underlying chemical, physical, and thermodynamic processes but shall ultimately recommend new design rules, materials, geometries, processes and operation strategies, as well as novel measurement techniques. Finally, this project builds the fundamental basis for the subsequent theoretical and computational investigation of random complex heterogeneous multiphase systems which naturally occur in many applications.