Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches
Workshop October 23-26, 2022
Axel Groß (Ulm University), Arnulf Latz (Helmholtz Institute Ulm)
Due to the importance of electrochemical energy storage for our future sustainable supply of energy, there are increased research and development activities worldwide with respect to secondary, i.e. rechargeable batteries. Computational modeling of structures and processes in batteries is becoming inceasingly more important, first, in order to obtain a deeper understanding of the fundamental principles underlying the operation of batteries, and second, as a contribution to the development of batteries with improved properties. From a theoretical and computational point of view, the modeling of batteries is rather challenging due to the complexity of the structures and processes present in the anode, electrolyte, and cathode of batteries and at their interfaces. Typically, properties at different length and time scales contribute to the performance of batteries necessitating a multi-scale approach.
Still, the scientific communities performing atomistic and continuum studies of batteries are rather disjunct. Therefore, this workshop shall bring together experts from both communities, scientists who run first-principles electronic structure calculations addressing atomistic properties of batteries with colleagues who perform continuum studies of batteries at mesoscopic and macroscopic time and length scales. The first goal of this workshop is to contribute to a better understanding of the concepts and the approaches in both field. Based on this understanding, ideally this workshop shall be operative in initiating colloborations from both fields.
Details about workshop participation will be later provided here.