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 to model and couple processes on a large range of scales.
The course will cover theoretical methods as well as experimental insights on these different scales. Atomistic theories allow investigating thermodynamic and electrochemical stability of materials and combination of materials. They provide fundamental electrode material parameters and transport mechanisms and give insights in the reaction kinetics of chemical reactions. A very crucial factor for stability and power density of batteries is the choice of the electrolyte. Finding the right compromise between electrochemical stability, excellent transport properties and forming interfaces which 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 operation of the battery. 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 in state-of-the-art continuum modeling and simulation techniques for electrochemical as well as mechanical processes on electrode and device scale. This part will be complemented by an overview over 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 a real time control of the battery operation in order to guarantee safety and preserve 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) researcher, 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 interest or working area. This will enable fostering a collegial discussion during the course.