The junior research group model based multiscale-development of battery systems investigates the integration of mathematical models in the development process of lithium-ion batteries in general and of all solid state batteries in particular. Various simulation methods are applied from molecular to systems level. Applied methods are system modeling, finite element modeling, discrete element modeling, as well as modeling on atomistic scale. Focus of the research group is the adequate combination of different modeling methods, i.e. interaction and coupling of models, as well as an integral investigation of production, application and abuse of battery systems.
The group develops a methodology to couple process-chain simulations and battery cell simulations. The aim is to enable an integral evaluation of the impact of production on the product quality. Here, the investigations focus on the uncertainty of production properties and their propagation along the production chain. The concept is shown in Figure 1.
Further, direct coupling of different models is investigated. For instance, such a model has been realized by coupling atomistic reaction kinetics with macroscopic cell models. The coupled model has been applied to perform multiscale simulations of solid electrolyte interface (SEI) growth in lithium-ion batteries. This approach allows detailed analysis of film growth and interaction from atom to cell level. In Figure 2 the model concept and simulation examples are given.
Coupling of various models is also applied to simulate the thermal runaway. These models require to couple models for simulation of mechanical particle-particle interaction with chemical and thermal simulation within global cell model. The model scope is shown in Figure 3.
To integrate the model-based analysis in the development of batteries, model based data analysis is used. Here, large data sets from battery production are analyzed. Results from the simulation based analysis can be automatically processed to optimize the production.
1. Röder, F., Braatz, R. D., Krewer, U.: Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries, Journal of the Electrochemical Society, 164 (11), E3335-E3344, 2017, Doi: 10.1149/2.0241711jes 2. Thomitzek, M., Schmidt, O., Röder, F., Krewer, U., Herrmann, C., Thiede, S.: Simulating Process- Product Interdependencies in Battery Production Systems, Procedia CIRP, 2018 3. Krewer, U., Röder, F., Harinath, E., Braatz, R.D., Bedürftig, B., Findeisen, R., Review — Dynamic models of Li-Ion batteries for diagnosis and operation: A review and perspective, Journal of the Electrochemical Society, 165 (16), A3656-A3673, 2018 4. Laue, V., Röder, F., Krewer, U.: Joint structural and electrochemical modeling: Impact of porosity on lithium-ion battery performance, Electrochimica Acta, 314, 20-31, 2019 5. Röder, F., Braatz, R.D., Krewer, U. :Direct coupling of continuum and kinetic Monte Carlo models for multiscale simulation of electrochemical systems, Computers and Chemical Engineering 121, 722-735, 2019 6. Röder, F., Laue, V., Krewer, U. : Model Based Multiscale Analysis of Film Formation in Lithium‐Ion Batteries, Batteries & Supercaps, 2 (3), 248-265 7. Laue, V., Wolff, N., Röder, F., Krewer, U.: Modeling the Influence of Mixing Strategies on Microstructural Properties of All-Solid-State Electrodes, Energy Technology, 1801049, 2019 8. Laue, V., Schmidt, O., Dreger, H., Xie, X., Röder, F., Schenkendorf, R., Kwade, A., Krewer, Model-Based Uncertainty Quantification for the Product Properties of Lithium-Ion Batteries, Energy Technology, 1900201, 2019 9. Röder, F., Braatz, R. D., Krewer, U.: Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries, Journal of the Electrochemical Society, 2017, Doi: 10.1149/2.0241711jes 10. Thomitzek, M., Schmidt, O., Röder, F., Krewer, U., Herrmann, C., Thiede, S.: Modeling the impact of production influences on electrochemical behavior of LIBs, Batterieforum Deutschland, 2018. 11. Thomitzek, M., Schmidt, O., Röder, F., Krewer, U., Herrmann, C., Thiede, S.: Model approach for accessing the impact of production influences on electrochemical behavior of LIBs, Kraftwerk Batterie, 2018. 12. Thomitzek, M., Schmidt, O., Röder, F., Krewer, U., Herrmann, C., Thiede, S.: Simulating Process- Product Interdependencies in Battery Production Systems, Procedia CIRP, 2018.