Exploring interfacial processes by molecular dynamics

Laura Scalfi
Physics Department, Freie Universität Berlin, Berlin, Germany

Jeudi 7 Décembre 2023, 11h00

Molecular dynamics simulations and statistical mechanics provide a tool of choice to study interfacial processes at solid-liquid interfaces, since they offer a microscopic picture of the mechanisms involved. In particular, electrode/electrolyte interfaces, which play an essential role in systems such as capacitors or electrochemical cells, are governed by the electrochemical double layer at the interface. Here, I will discuss how microscopic charge fluctuations on the electrode surface can modify macroscopic properties such as the surface tension. And in a second part, I will present recent work on reactivity of water at the interface with an electrode where metal ions are embedded on a graphene support.