Chain reactions with heat release: Continuum and molecular modeling

IF 4.1 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science Pub Date : 2025-02-22 DOI:10.1016/j.ces.2025.121414

Artem Yakunchikov, Nickolay Smirnov

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引用次数: 0

Abstract

The effect of violation of thermodynamic equilibrium and deviation of reaction rates from their equilibrium expressions during chain chemical reactions with heat release was studied. Single reactions, chain linear and cyclic mechanisms, as well as an example of the hydrogen combustion mechanism are considered sequentially. For this purpose, the event-driven molecular dynamics (EDMD) simulation method was used, which does not require the assumption of thermodynamic equilibrium of the mixture. A nonequilibrium mechanism for activating one of the stages of a chain reaction has been discovered, which is realized if the product of an exothermic stage with a small molar mass is a reagent in a stage with an activation barrier. In this case, the use of the traditional continuum approach to describe chemical kinetics can lead to a significant distortion of the results both in product composition and in thermodynamic parameters. A method for correcting the continuum approach was proposed, which allows taking into account the discovered nonequilibrium mechanism and does not require any changes in the continuum solvers used in engineering practice.

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来源期刊

Chemical Engineering Science 工程技术-工程：化工

CiteScore

7.50

自引率

8.50%

发文量

1025

审稿时长

50 days

期刊介绍： Chemical engineering enables the transformation of natural resources and energy into useful products for society. It draws on and applies natural sciences, mathematics and economics, and has developed fundamental engineering science that underpins the discipline. Chemical Engineering Science (CES) has been publishing papers on the fundamentals of chemical engineering since 1951. CES is the platform where the most significant advances in the discipline have ever since been published. Chemical Engineering Science has accompanied and sustained chemical engineering through its development into the vibrant and broad scientific discipline it is today.