EMReact: A Tool for Modelling Electromagnetic Field Induced Effects in Chemical Reactions by Solving the Discrete Stochastic Master Equation

TL;DR

This paper introduces EMReact, a computational tool that models electromagnetic field effects on chemical reactions by solving a stochastic master equation, revealing how EMFs influence reaction dynamics and equilibrium states.

Contribution

The work develops a novel formalism and software to quantify EMF effects on chemical reactions, incorporating collisional effects and multiphoton processes, which was not previously available.

Findings

EMF absorption relates to collisional energy redistribution

EMFs can shift thermodynamic equilibrium

The system's 'temperature' is unreliable under EMF influence

Abstract

The effects of electromagnetic fields (EMF) have been widely debated concerning their role in chemical reactions. Reactions usually took hours or days to complete, and have been shown to happen a thousand times faster using EMF radiations. This work develops a formalism and a computer program to evaluate and quantify the EMF effects in chemical reactions. The master equation employed in this program solves the internal energy of the reaction under EMFs while including collisional effects. Multiphoton absorption and emission are made possible with the transitioning energy close to the EMF and are influenced by the dielectric properties of the system. Dimethyl Sulfoxide and Benzyl Chloride are simulated under different EMF intensities. The results show that EMF absorption is closely related to the collisional redistribution of energy in molecules. The EMF effect can be interpreted as a shift of the thermodynamic equilibrium. Under such nonequilibrium energy distribution, the "temperature" is not a reliable quantity for defining the state of the system.