Electron Transfer Process at the Electrode/Electrolyte Solution Interface - A Stochastic Model and Monte Carlo Implementation

Explore a stochastic model for electron transfer processes at electrode/electrolyte interfaces through this 48-minute conference presentation from IPAM's Embracing Stochasticity in Electrochemical Modeling Workshop. Discover how Robinson Cortes-Huerto from the Max Planck Institute for Polymer Research develops and implements a kinetic model using Monte Carlo methods to simulate electron transfer in idealized systems consisting of primitive electrolyte models bounded by impenetrable conducting surfaces. Learn about the computational framework that introduces a charged, spherical interface surrounding an electrolyte sample to model single-electrode systems, providing a computational analog to the half-cell concept widely used in electrochemistry. Examine how electron transfer is described as a surface hopping process underlying first-order reactions corresponding to coupled M/M+ and X−/X half reactions, and understand how this process combines with ion self-diffusion in electrolytes to supply reagents and disperse products, allowing systems to reach stationary non-equilibrium states. Analyze simulation results for primitive electrolyte models in contact with charged impenetrable surfaces that demonstrate sustained steady currents through half-cells after brief transients. Investigate how current depends on electrode charge, electrolyte ionic strength, viscosity, and kinetic parameters representing electron transfer rates for ions in contact with electrodes, while considering strategies to overcome current model limitations and future research directions in electrochemical modeling.