4.7 Article

Transition states and entangled mass action law

期刊

RESULTS IN PHYSICS
卷 22, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.rinp.2021.103922

关键词

Kinetic equation; Mass action law; Transition state; Intermediate; Non-equilibrium

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  1. University of Leicester, UK
  2. Ministry of Science and Higher Education of Russian Federation [075-15-2020-808]

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This work demonstrates how avoiding the partial equilibrium assumption modifies the reaction rates, resulting in an effective 'entanglement' of reaction rates which become linear combinations of different MAL expressions.
The classical approaches to the derivation of the (generalized) Mass Action Law (MAL) assume that the intermediate transition state (i) has short life time and (ii) is in partial equilibrium with the initial reagents of the elementary reaction. The partial equilibrium assumption (ii) means that the reverse decomposition of the intermediates is much faster than its transition through other channels to the products. In this work we demonstrate how avoiding this partial equilibrium assumption modifies the reaction rates. This kinetic revision of transition state theory results in an effective 'entanglement' of reaction rates, which become linear combinations of different MAL expressions.

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