We use electronic structure calculations (Density Functional Theory, Wave Function Theory, Molecular Dynamics) to accelerate the synthesis and design of novel active materials for electrochemical devices, with main interest in Redox-Flow Batteries and Polymeric Batteries. We perform a high-throughput computational screening to establish a database of properties of electrolytes and to identify the most promising electrolyte molecular candidates, which are finally going to be tested in the lab.
We also use CFD techniques to estimate mass, heat and current transport in different design of electrochemical cells and stacks.
- Computational Chemistry: electronic structure calculations (Density Functional Theory, Wave Function Theory, Molecular Dynamics)
- Computer Fluid Dynamics: COMSOL Multiphysics ®
- Matlab-Simulink® for dynamic modelling of batteries