MetalWalls

MetalWalls simulates electrochemical interfaces between polarizable electrolytes and metallic electrodes to model polarization effects at electrolyte/electrode interfaces.

Key Features:

• Polarization Simulation: Captures the polarization of electrolytes arising from electrostatic interactions.
• Constant Potential Electrodes: Supports simulation of electrodes maintained at a fixed electrical potential.
• Ewald Summation Method: Uses the Ewald summation method to handle electrostatic interactions with periodic boundary conditions in two dimensions.
• Coupled Degrees of Freedom: Computes induced dipoles and electrode charges as coupled variables.

Scientific Applications:

• Electrode/Electrolyte Interfaces: Investigates structural and dynamic properties of electrolyte/electrode interfaces.
• Adsorption Studies: Studies adsorption behavior of complex functionalized electrolytes on electrodes such as graphite, including interfaces with room-temperature ionic liquids.

Methodology:

MetalWalls applies the Ewald summation method tailored for two-dimensional periodic boundary conditions, enforces constant-potential electrode conditions, and solves coupled degrees of freedom for induced dipoles and electrode charges; validation included initial testing on simple systems and application to graphite electrode–room-temperature ionic liquid interfaces.