Theory of Electrochemical Materials

The researchers use different theoretical methods to describe the multi-scale behavior of batteries. Modeling also allows researchers to gain insight into nanoscopic processes at interfaces that determine the performance and lifetime of electrochemical energy storage devices. Quantum computers promise new perspectives for simulating materials and processes at the atomic level. Quantum chemical algorithms are being developed for this. In addition, the researchers derive mathematical equations for electrochemical processes in batteries from thermodynamics. They simulate the ion transport in post-lithium batteries, e.g. on the basis of zinc ions, and optimize entire battery cells together with experimental research groups. Machine learning methods are used to automatically parameterize the battery model and automatically determine the battery condition.