Atomistic simulations of the electrochemical solid/liquid interface

The electrified solid-liquid interface represents a challenging system for both ab initio and molecular dynamics simulations. Topics relevant to the upcoming energy transition, such as corrosion, energy storage and power generation, are closely related to this interface. In this talk, I will present the results of an ab initio study on the fundamental corrosion processes on magnesium. However, ab initio simulations usually cannot account for the entire electrical double layer, so more efficient approaches have to be used. I will present results on the double layer capacitance from classical molecular dynamics simulations for curved electrodes using our recently implemented electrochemistry package in LAMMPS. In addition, I will show preliminary results on redox reactions in a pseudocapacitor using ab initio molecular dynamics at constant potential, which is a challenge that cannot be overcome with classical molecular dynamics. Finally, I conclude that it would be beneficial to link these approaches in a multi-scale sense to create a better understanding of such complex systems where processes at all scales play an important role.

Robert Mei?ner is an assistant professor at the Technical University of Hamburg and the Helmholtz-Zentrum Hereon with a strong focus on modeling electrochemical processes at interfaces and applying machine learning methods to the underlying atomistic simulations. Driven by his passion for science and the interpretation of the world through algorithms, he has the clear goal of improving materials by combining these techniques to answer fundamental questions in materials science that ultimately enable the implementation of novel materials in industry. He studied physics at the University of Bremen and completed his doctorate at Fraunhofer IFAM. After a postdoctoral research position at EPFL in Lausanne, he was appointed in 2017 junior professor at the Technical University of Hamburg.