Analysing the shape of 3-periodic scalar fields for diffusion modelling

Simulating diffusion computationally allows to predict the diffusivity of materials, understand diffusion mechanisms, and to tailor-make materials such as solid-state electrolytes with desired properties aiming at developing new batteries. By studying the geometry and topology of 3-periodic scalar fields (e.g. the potential of ions in the electrolyte), we develop a cost-efficient multi-scale model for diffusion in crystalline materials. This project is a typical example of a collaboration in the overlap of topology and materials science that started as a persistent homology project and turned into something else.