CIM Seminar with Senja Barthel

Abstract: Many properties in chemistry are related to shapes. These shapes can be found in the bond-network of a molecule, or be the shapes of electronic densities, the pore shapes of nanoporous materials, the shapes of configuration landscapes whose minimal energy paths give catalytic pathways, etc. Chemist often have a good intuition on how to think about shape and its impact, and mathematical methods can help to translate and quantify their intuition.

In this talk, I will give a brief overview of some former projects where geometric questions in materials science played a role. Then I will focus on an ongoing project that develops of a cost-efficient multi-scale model for diffusion in crystalline materials from studying the geometry and topology of 3-periodic scalar fields (e.g. the potential of ions in the electrolyte). This is a collaboration with Amber Mace.

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