Stochastic Electrochemical Kinetics

TL;DR

This paper introduces a stochastic simulation framework for electrochemical kinetics, incorporating electric responses and constraints, validated against deterministic theory, offering a new tool for modeling electrochemical systems.

Contribution

It extends the Stochastic Simulation Algorithm to electrochemical systems, including electric responses and physical constraints, providing a novel approach for modeling electrochemical kinetics.

Findings

Stochastic algorithm captures electrochemical kinetics accurately.

Electric responses align with deterministic theory.

Framework applicable to potentiostatic and galvanostatic systems.

Abstract

A new tool for modeling electrochemical kinetics is presented. An extension of the Stochastic Simulation Algorithm framework to electrochemical systems is proposed. The physical justifications and constraints for the derivation of a chemical master equation are provided and discussed. The electrochemical driving forces are included in the mathematical framework, and equations are provided for the associated electric responses. The implementation for potentiostatic and galvanostatic systems is presented, with results pointing out the stochastic nature of the algorithm. The electric responses presented are in line with the expected results from the deterministic theory.