Conservatively perturbed equilibrium in multi-route catalytic reactions

IF 4.3 3区工程技术 Q1 MECHANICS Journal of Non-Equilibrium Thermodynamics Pub Date : 2023-01-12 DOI:10.1515/jnet-2022-0054

Vitaliy R. Trishch, G. Yablonsky, D. Constales, Y. Beznosyk

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Abstract

Abstract The phenomenon of conservatively perturbed-equilibrium (CPE) in multi-route catalytic reactions was studied in the plug-flow reactor (PFR). The following multi-route mechanisms were chosen for studying, i.e., the two-route mechanism with the single common intermediate, the three-route mechanism with some common steps, and the two-route mechanism with the single common step and two common intermediates. All mentioned mechanisms exhibit the CPE-phenomenon. At given rate coefficients, the mechanism with the single common intermediate showed the greater CPE-effect than the mechanism with the common steps. A special computer experiment was performed in which the kinetic characteristics of non-catalytic and catalytic reactions have been compared. In this experiment, both non-catalytic and catalytic reactions have the same overall-reactions with the given equilibrium constant. It was shown that the absolute values of extreme concentrations at the CPE-point are almost the same. In this case, it is possible to estimate the concentrations at the CPE-values for complex reactions based on similar characteristics of the corresponding simple ones.

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多路催化反应的保守微扰平衡

摘要在塞流反应器（PFR）中研究了多途径催化反应中的保守扰动平衡现象。选择了以下多途径机制进行研究，即具有单个共同中间体的双途径机制、具有一些共同步骤的三途径机制以及具有单个共同步骤和两个共同中间体的两途径机制。所有提到的机制都表现出CPE现象。在给定的速率系数下，采用单一通用中间体的机理比采用通用步骤的机理表现出更大的CPE效应。进行了一个专门的计算机实验，比较了非催化反应和催化反应的动力学特性。在这个实验中，在给定的平衡常数下，非催化反应和催化反应都有相同的总反应。结果表明，CPE点的极端浓度的绝对值几乎相同。在这种情况下，可以基于相应简单反应的相似特性来估计复杂反应的CPE值下的浓度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Non-Equilibrium Thermodynamics 物理-力学

CiteScore

9.10

自引率

18.20%

发文量

审稿时长

1 months

期刊介绍： The Journal of Non-Equilibrium Thermodynamics serves as an international publication organ for new ideas, insights and results on non-equilibrium phenomena in science, engineering and related natural systems. The central aim of the journal is to provide a bridge between science and engineering and to promote scientific exchange on a) newly observed non-equilibrium phenomena, b) analytic or numeric modeling for their interpretation, c) vanguard methods to describe non-equilibrium phenomena. Contributions should – among others – present novel approaches to analyzing, modeling and optimizing processes of engineering relevance such as transport processes of mass, momentum and energy, separation of fluid phases, reproduction of living cells, or energy conversion. The journal is particularly interested in contributions which add to the basic understanding of non-equilibrium phenomena in science and engineering, with systems of interest ranging from the macro- to the nano-level. The Journal of Non-Equilibrium Thermodynamics　has recently expanded its scope to place new emphasis on theoretical and experimental investigations of non-equilibrium phenomena in thermophysical, chemical, biochemical and abstract model systems of engineering relevance. We are therefore pleased to invite submissions which present newly observed non-equilibrium phenomena, analytic or fuzzy models for their interpretation, or new methods for their description.