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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 39: French-German Session: Nanomaterials, Composites and Hybrids I
CPP 39.1: Invited Talk
Wednesday, March 11, 2026, 15:00–15:30, ZEU/0260
A polarizable model for atomistic simulations of metals and graphitic material/ liquid interfaces — Krishan Kanhaiya1, Hendrik Heinz2, and •Marialore Sulpizi1 — 1Department of Physics and Astronomy, Ruhr-University Bochum, Universitätsstraße 150, 44801 Bochum, Germany — 2Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, CO 80301
Polarization significantly affects the interaction and adsorption energy of molecules on metal surfaces. The ability to describe at a metal surface the classical "image charge" potential is a direct result of its polarizability, which needs to be modelled correctly to accurately simulate interfacial phenomena e.g. in electrochemistry or catalysis. Recently, we have introduced a polarizable model for metals which permits to describe also electrified interfaces. Here we extend the idea to graphitic material introducing flexible dummy electrons to represent the polarizable π-electron cloud. The model accurately predicts surface and hydration energy, water contact angle as well as experimental and DFT data on molecular adsorption on surfaces. A considerable improvement is obtained in the prediction of water-graphite interfacial friction, which is obtained at the level of electronic structure calculations.
Keywords: Molecular dynamics; solid/liquid interfaces; Polarizable model; graphitic materials; friction