Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 56: Focus: Computational Methods for the Energy Transition: Paving the Road to Future Materials and Storage Systems - organized by Stephan Kramer and Jochen Zausch

CPP 56.1: Hauptvortrag

Donnerstag, 4. April 2019, 15:00–15:30, H14

Microstructure resolved simulations and theory based modeling: Tools for exploring the inner life of a battery — •Arnulf Latz — DLR at Helmholtz Institute Ulm for Electrochemical Energy Storage, Germany

Theory, Modeling and Simulation are important tools for creating insights in electrochemical processes from the atomistic scale to the scale of electrochemical devices. They also form the base for a future knowledge based and theory driven development of better electrochemical storage systems. Spatially resolved simulations on electrode scale can help to create a more intuitive picture of transport processes and degradation phenomena in batteries. Despite the impressive increase of in situ and operando techniques, there are still local phenomena in batteries which cannot be explored experimentally. Simulations can supplement this lack of information, if it is ensured that they can capture the spatio-temporal phenomena caused by the highly nonlinearly coupled electrochemical, multi-physics processes in batteries. This can be achieved by using as much as possible rigorous theoretical methods to derive coupled transport- electrochemistry models from fundamental principles, which try to minimize purely phenomenological assumptions. In the presentation, the development of advanced theories for electrolytes is demonstrated for the examples of solid electrolytes and ionic liquids. The impact of morphological defects and grain boundaries in all solid state batteries as well as binder distributions on the capacity, impedance and degradation of batteries is discussed with the help of pore resolved simulations.