A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments.

Area of Science:

• Electrochemistry
• Computational Materials Science
• Multiscale Modeling

Background:

• Electrochemical systems are vital for technologies like batteries and electronics.
• A significant scale gap exists between atomic-level simulations (nanoseconds/nanometers) and experiments (seconds/micrometers).
• This discrepancy hinders direct correlation between computational and experimental findings.

Purpose of the Study:

• To develop an equivalent simulation setup bridging the scale gap in electrochemical experiments.
• To exclude microstructure effects and enable correlation between atomistic and continuum scales.
• To provide a model for forecasting experimental dynamics and steady-state transitions.

Main Methods:

• Utilizing a coarse-grained framework to establish an equivalent simulation setup.
• Adjusting parameters for equivalent length scale (lEQ), diffusivity (DEQ), and voltage (VEQ).
• Focusing on the solid-electrolyte interface to exclude microstructure effects.

Main Results:

• The developed equivalent paradigm successfully matches time scales for concentration gradient formation and relaxation.
• Atomistic equivalent simulations correlate with continuum-scale experimental observations.
• The model allows exploration of inter-ionic events over extended periods.

Conclusions:

• The coarse-grained framework effectively bridges the scale gap in electrochemical simulations.
• The adjusted parameters (lEQ, DEQ, VEQ) enable multi-scale correlation.
• This approach offers valuable insights for predicting experimental behavior and operational transitions.