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Updated: Oct 18, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Quantum field theory approach for multistage chemical kinetics in liquids
Roman V Li1, Oleg A Igoshin2, Evgeny B Krissinel3
1Voevodsky Institute of Chemical Kinetics and Combustion, of the Siberian Branch of the RAS, Novosibirsk 630090, Russia.
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 complete modified encounter theory (CMET). 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.
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