Quantum field theory approach for multistage chemical kinetics in liquids

TL;DR

This paper introduces CMET, a quantum field theory-based framework for modeling complex multistage chemical reactions in liquids, capturing microscopic correlations beyond traditional methods.

Contribution

It develops a general, numerically integrable set of kinetic equations for multistage reactions, filling a gap in existing theories.

Findings

CMET accurately reproduces established kinetic predictions in various case studies.

The framework effectively accounts for microscopic correlations in reaction-diffusion systems.

CMET provides a versatile tool for simulating complex chemical kinetics.

Abstract

Reaction-diffusion processes play an important role in a variety of physical, chemical, and biological systems. Conventionally, the kinetics of these processes are described by the law of mass action. However, there are various cases where these equations are insufficient. A fundamental challenge lies in accurately accounting for the microscopic correlations that inevitably arise in bimolecular reactions. While approaches to describe microscopic correlations in many specific cases exist, no general theory for multistage reactions has been established. In this article, we apply the quantum field theory approach to derive kinetic equations for general multistage reactive systems termed CMET (complete modified encounter theory). CMET can be formulated as a set of coupled partial differential equations that can be easily integrated numerically, thereby serving as a versatile tool for investigating reaction-diffusion processes. Across multiple case studies, we demonstrated that CMET reproduces the kinetics predicted by many other theories within their respective scopes of applicability.