Dresden 2026 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 54: Statistical Physics: General II
DY 54.5: Vortrag
Donnerstag, 12. März 2026, 16:00–16:15, ZEU/0114
The electron transfer process at the electrode/electrolyte solution interface: A stochastic model and its Monte Carlo implementation — •Diego Veloza-Diaz1, Friederike Schmid1, Robinson Cortes-Huerto2, Pietro Ballone2, and Nancy C. Forero-Martinez1 — 1Institut für Physik, Johannes Gutenberg-Universität Mainz, Germany — 2Max Planck Institute for Polymer Research, Germany
A kinetic model of the electron transfer at the electrode/electrolyte interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of electrolyte limited by an impenetrable conducting surface. A charged, spherical interface surrounding an equally spherical sample of electrolyte is introduced to model a single-electrode system, providing a computational analogue to the conceptual half-cell picture widely used in electrochemistry. The electron transfer itself is described as a simple surface-hopping process underlying a first-order reaction corresponding to one of the coupled M/M+ and X*/X half-reactions. Then, electron transfer at the interface is combined with the self-diffusion of ions in the electrolyte, which supply reagents and disperse products, allowing the system to settle into a stationary non-equilibrium state. Simulations of the primitive model of an electrolyte in contact with a charged, impenetrable surface show that, after a brief transient, the system sustains a steady current through the half-cell. Since the simulated interface is very idealised, strategies to overcome the limitations of the present model are outlined and briefly discussed.
Keywords: Electron transfer kinetics; Electrode/electrolyte interface; Kinetic Monte Carlo; Primitive model electrolyte; Non-equilibrium steady state currents