Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

15 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This manuscript presents a theoretical model for simulating molecular dynamics at electrode-electrolyte interfaces. The novelty of the model is that it combines a method for simulating constant potential electrodes and a method for simulating stochastic interfacial charge transfer. We combine these methods to simulate model electrochemical systems under driven conditions, where charge is flowing across the electrode-electrolyte interface. The manuscript describes the theoretical formalism and applies it to a model battery system. We highlight the ability of the model to support the formation of electrical double-layers and to provide microscopic physical insight the results of potential jump experiments.

Keywords

double-layer
electrode-electrolyte interface
nonequilibrium

Supplementary materials

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