Classical Molecular Dynamics Simulation of Metal Electrodes-Electrolyte Interface

Abstract

Various important reactions proceed at electrode-electrolyte interface, where we can find specific solvent structures quite different from those in bulk solutions. Classical molecular dynamics simulation is one of useful approaches to obtain microscopic understanding of the interfaces. In this article, we will describe three points that require special attention in such simulations: interaction potential functions, polarization of metal electrodes and constant electrode potential condition, and long-range electrostatic interactions in slab systems.