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The description of an electrochemical system typically involves orders of magnitude variation in length and time scales. For an accurate treatment of the effects at each scale, different simulation methods are required. However, in the field of theoretical electrochemistry only a few out-of-the-box methods are available. Thus, the research activities within our theory group encompasses the development of new simulation techniques for electrochemical systems and processes. These are then combined in a mult-scale approach to tackle problems in various fields of electrochemistry, combining fundamental questions even up to processes in devices.
Recent projects cover the following areas:
- Development of a multi-scale approach for electrochemical systems,
- Parameterization of reactive forcefields within the ReaxFF-framework,
- Evaluating entropic contributions with the 2PT methods,
- Adaptive kMC/ReaxFF forcefield coupling,
- QM/MM description of electrochemical interfaces.