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Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)

The “conservatively perturbed equilibrium” (CPE) technique for a complex chemical system is computationally analyzed in a batch reactor considering different linear mechanisms with three and four species. Contrary to traditional chemical relaxation procedures, in CPE experiments only some initial co...

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Autores principales: Xi, Yiming, Liu, Xinquan, Constales, Denis, Yablonsky, Gregory S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7597328/
https://www.ncbi.nlm.nih.gov/pubmed/33286929
http://dx.doi.org/10.3390/e22101160
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author Xi, Yiming
Liu, Xinquan
Constales, Denis
Yablonsky, Gregory S.
author_facet Xi, Yiming
Liu, Xinquan
Constales, Denis
Yablonsky, Gregory S.
author_sort Xi, Yiming
collection PubMed
description The “conservatively perturbed equilibrium” (CPE) technique for a complex chemical system is computationally analyzed in a batch reactor considering different linear mechanisms with three and four species. Contrary to traditional chemical relaxation procedures, in CPE experiments only some initial concentrations are modified; other conditions, including the total amount of chemical elements and temperature are kept unchanged. Generally, for “unperturbed” species with initial concentrations equal to their corresponding equilibrium concentrations, unavoidable extreme values are observed during relaxation to the equilibrium. If the unperturbed species is involved in one step only, this extremum is a momentary equilibrium of the step; if the unperturbed species is involved in more reactions, the extremum is not a momentary equilibrium. The acyclic mechanism with four species may exhibit two extrema and an inflection point, which corresponds to an extremum of the rate of the species change. These facts provide essential information about the detailed mechanism of the complex reaction.
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spelling pubmed-75973282020-11-09 Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case) Xi, Yiming Liu, Xinquan Constales, Denis Yablonsky, Gregory S. Entropy (Basel) Article The “conservatively perturbed equilibrium” (CPE) technique for a complex chemical system is computationally analyzed in a batch reactor considering different linear mechanisms with three and four species. Contrary to traditional chemical relaxation procedures, in CPE experiments only some initial concentrations are modified; other conditions, including the total amount of chemical elements and temperature are kept unchanged. Generally, for “unperturbed” species with initial concentrations equal to their corresponding equilibrium concentrations, unavoidable extreme values are observed during relaxation to the equilibrium. If the unperturbed species is involved in one step only, this extremum is a momentary equilibrium of the step; if the unperturbed species is involved in more reactions, the extremum is not a momentary equilibrium. The acyclic mechanism with four species may exhibit two extrema and an inflection point, which corresponds to an extremum of the rate of the species change. These facts provide essential information about the detailed mechanism of the complex reaction. MDPI 2020-10-15 /pmc/articles/PMC7597328/ /pubmed/33286929 http://dx.doi.org/10.3390/e22101160 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Xi, Yiming
Liu, Xinquan
Constales, Denis
Yablonsky, Gregory S.
Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title_full Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title_fullStr Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title_full_unstemmed Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title_short Perturbed and Unperturbed: Analyzing the Conservatively Perturbed Equilibrium (Linear Case)
title_sort perturbed and unperturbed: analyzing the conservatively perturbed equilibrium (linear case)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7597328/
https://www.ncbi.nlm.nih.gov/pubmed/33286929
http://dx.doi.org/10.3390/e22101160
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