Coupled Chemical Reactions: Effects of Electric Field, Diffusion and Boundary Control

TL;DR

This paper develops a comprehensive mathematical model for chemical reactions in electrolytes, incorporating electrostatics, thermodynamics, and open system dynamics, and explores how electric potential influences reaction rates and switching behavior.

Contribution

It introduces a novel energy variational framework for coupled electrochemical reactions, including open systems with charge and mass exchange, and applies it to a biologically relevant two-domain model.

Findings

Electric potential inhibits oxidation reactions.

Electric potential accelerates reduction reactions.

Model demonstrates control of reaction dynamics via electric fields.

Abstract

Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical thermodynamics principles. It encompasses both electrostatics and chemical reactions within consistently defined energetic and dissipative functionals. Furthermore, the energy variation method is extended to account for open systems that involve the input and output of charge and mass. Such open systems have the capability to convert one form of input energy into another form of output energy. In particular, a two-domain model is developed to study a reaction system with self-regulation and internal switching, which plays a vital role in the electron transport chain of mitochondria responsible for ATP generation crucial process for sustaining life. Simulations are conducted to explore the influence of electric potential on reaction rates and switching dynamics within the two-domain system. It shows that the electric potential inhibits the oxidation reaction while accelerating the reduction reaction.