Dynamics of small cations in condensed matter systems from combined molecular dynamics and Monte Carlo simulations

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This proposal aims at the simulation of charge carrier transport (protons, Li ions) on mesoscopic time and length scales while still achieving quantum chemical accuracy at an atomistic resolution. On the one hand, local elementary processes shall be modeled with the highest achievable accuracy (electronic structure based), but on the other hand, large-scale phenomena such as structural defects shall be accounted for in the most realistic manner. To this aim, molecular dynamics simulation methods based on quantum chemical and force-field potential energy surfaces will be combined with a Monte-Carlo-approach for covering larger length- and time-scales. We will apply this methodology on timely challenges from the areas electrolysis (KOH solutions), fuel cells (proton conduction in membrane materials), and lithium batteries.