Molecular Simulation of Electrode-Solution Interfaces

Many key industrial processes, from electricity production, conversion, and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode an electrolyte solution, summarized by concept of electric double layer, with accumulation/depletion electrons metal side ions liquid side. While electrostatic interactions play essential role structure, thermodynamics, dynamics, reactivity electrode-electrolyte interfaces, these properties also crucially depend nature solvent, as well that itself. Such interfaces pose many challenges for modeling because they are place where quantum chemistry meets statistical physics. In present review, we explore recent advances description understanding classical molecular simulations, focus planar solvent-based liquids, pure solvent water-in-salt electrolytes.