Molecular dynamics simulations of metal-electrolyte interfaces under potential control

TL;DR

This paper reviews molecular dynamics simulation methods for metal-electrolyte interfaces under potential control, emphasizing their similarities and guiding future development of computational protocols.

Contribution

It categorizes and connects different simulation schemes, providing a conceptual framework for modeling electrified interfaces in electrochemistry.

Findings

Identifies commonalities between various simulation methods.

Provides a guideline for developing modular simulation protocols.

Highlights the importance of potential control in interface modeling.

Abstract

The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical reactivities under potential control. In this short review, we will categorize different schemes for modelling electrified metal-electrolyte interfaces used in molecular dynamics simulations. Our focus is on the similarities between seemingly different methods and their conceptual connections in terms of relevant electrochemical quantities. Therefore, it can be used as a guideline for developing new methods and building modularized computational protocols for simulating electrified interfaces.