MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Area of Science:

• Electrochemistry
• Computational Materials Science
• Physical Chemistry

Background:

• Electrochemistry is vital for energy and biological systems.
• Accurate simulation of electrode/electrolyte interfaces, especially polarization effects, remains challenging.
• Existing methods struggle with the complexities of electrostatic interactions at interfaces.

Purpose of the Study:

• To develop and validate a novel simulation approach for electrode/electrolyte interfaces.
• To accurately account for polarization effects using the Ewald summation method.
• To implement and test this method in the MetalWalls molecular dynamics software.

Main Methods:

• Utilized the Ewald summation method for electrostatic interactions.
• Developed a simulation setup with periodic boundary conditions in two dimensions.
• Implemented and tested the approach in MetalWalls software, calculating induced dipoles and electrode charges.

Main Results:

• Successfully simulated polarization effects at the electrode/electrolyte interface.
• Validated the MetalWalls software on simple systems and a graphite/ionic liquid interface.
• Demonstrated the software's capability in studying electrolyte adsorption on graphite electrodes.

Conclusions:

• The developed method and MetalWalls software accurately capture polarization effects at electrode/electrolyte interfaces.
• This provides a powerful tool for studying electrochemical systems.
• Enables more realistic simulations of complex electrochemical phenomena.