In this research field, the scientists at HIU are concerned with the theoretical description of processes that take place in batteries (such as charging or discharging). Both the composition and the behavior of structures are modeled in order to be able to assess the material properties that are relevant for electrochemical energy storage. For example, the formation of structures by chemical processes is simulated at the level of atoms. These scientists also study the functioning of batteries at the system level in order, for example, to calculate the charging and discharging behavior beforehand. Increasing computing power enables the scientists to utilize extensive algorithms to make more and more precise approximations of these processes. Simulations and modeling algorithms serve to reach a better understanding of the electrochemical processes taking place in batteries. The scientists utilize this not just to explain facts but also to make predictions that can significantly contribute to improving the properties of a material or a battery. This can lead to a clear reduction in the number of experiments necessary to develop energy storage units. For this reason, the theorists and experimenters at HIU work very closely together.
The group Multiscale Modeling uses various methods and techniques to predict the chemical processes that take place during the charging and discharging of energy storage units on very different scales of time and length.
The processes and structures that take place at the atomic level in batteries, especially at interfaces, are studied by the group Elementary Processes, who use modern quantum chemical procedures, in particular those based on density functional theory.
Electrochemical Multiphysics Modelling
In order to gain a deeper understanding of the underlying physical, chemical and fluid mechanical processes, the research group Multiphysics Modelling develops theory-based models of interfaces, electrolytes, and electrodes.