Batteries are considered to be a key technology in a future energy and mobility system based on renewable and fluctuating energy sources. Depending on the application, the specifications for energy density, power density, safety, and lifetime of batteries can vary considerably. Therefore, the need for optimization tools to balance application-specific conflicting constraints on batteries is obvious. In addition, the demand for rapid developments of new energy storage materials and battery designs requires the transition to a rational, knowledge-based battery development strategy based on validated models and sophisticated simulation tools. The challenge is to describe mathematically all electrochemical, physical, and mechanical processes necessary for an efficient and safe operation of batteries, which, for such highly complex electrochemical storage devices, means modeling and coupling processes on a large range of scales.
The course will cover theoretical methods as well as experimental insights on these different scales. Predictive modeling starting from Density Functional Theory calculations allow investigating thermodynamic, mechanical, and electrochemical stability of materials and combination of materials. They provide fundamental electrode material parameters to be used in the continuum modeling and give insights into the kinetics of electrochemical reactions. A crucial factor for the stability and power density of batteries is the choice of electrolyte. Finding the right compromise between electrochemical stability, excellent transport properties, and forming interfaces that support the reaction kinetics at positive and negative electrodes is a challenging task. The method of choice to investigate the behavior of electrolytes is molecular dynamics simulation (MD), either ab initio MD or classical MD, with fine-tuned force fields for the electrolyte under investigation. For optimizing the structural design of the electrodes and the cell design from nanometer to cm scale continuum theories are necessary to describe the complex interplay of transport, reactions, and mechanical processes during battery operation. To allow for a systematic coupling of continuum theories and underlying atomistic theories, it is important to derive continuum models within rigorous theoretical concepts. The course will give an introduction to state-of-the-art continuum modeling and simulation techniques for electrochemical as well as mechanical processes on electrode and device scales. This part will be complemented by an overview of experimental techniques for investigating battery behavior and validating continuum theories of batteries. On the largest scale, the system scale, simulation tools are required which maintain the essential features of the underlying detailed models but are systematically simplified to allow for real-time control of the battery operation in order to guarantee safety and preserve the lifetime of the battery. The description of the art of model reduction and real-time simulations of battery responses on system requests rounds up this CISM course.
The course aims at doctoral students as well as (junior) researchers, from different backgrounds, both from academia and industry. In the afternoon of the first day, a poster/slide flash will be held to give participants the opportunity to briefly present their interests or working area. This will enable fostering a collegial discussion during the course.