Simulation of Energy Materials
The joint research group "Simulations of Energy Materials" is a cooperation between the Helmholtz-Zentrum Berlin and the University of Freiburg (link: https://www.physik.uni-freiburg.de/forschung). Research in our group is devoted to the investigation of the physical properties of functional interfaces that are important for energy storage and conversion materials, such as solar fuels devices, supercapacitors, batteries, and nanoreactors using molecular modeling and computer simulations. In particular, we look at (electrified) liquid-solid interfaces between inorganic metal-like or semiconducting electrode surfaces and aqueous or organic electrolyte solvents, in tight collaboration with in-house experimentalists at HZB. Our group employs approaches from density functional theory, statistical mechanics, reaction-diffusion and liquid state theory and various multi-scale computer simulation techniques, such as polarizable molecular dynamics (MD) or Brownian dynamics (BD) simulations.