Hosted by: Deyu Lu

The ability to predict the structure, transport and reaction kinetics in porous media is critical to a number of applications, ranging from catalysis to energy storage. While experimental methods to probe the details of the kinetics and structure in such systems has enabled us to follow in-situ reaction and transport processes, theory and modeling play a critical part in developing a fundamental understanding of the mechanisms that control these processes. Here, we present mesoscale modeling approaches based on Lattice Boltzmann and Molecular Dynamics methods that are used to model two material systems: transport and reactions in nanostructured catalysts and electrochemical transport in batteries. Our models are designed to compare directly with experimental data and thus can be validated and used for rational materials design.