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Stoichiometric network analysis of a reaction system with conservation constraints

Lookup NU author(s): Dr Katarina Novakovic

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This is the authors' accepted manuscript of an article that has been published in its final definitive form by AIP Publishing LLC, 2018.

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Abstract

Stoichiometric Network Analysis (SNA) is a powerful method that can be used to examine instabilities in modelling a broad range of reaction systems without knowing the explicit values of reaction rate constants. Due to a lack of understanding, SNA is rarely used and its full potential is not yet fulfilled. Using the oscillatory carbonylation of a polymeric substrate [poly(ethylene glycol)methylether acetylene] as a case study, in this work, we consider two mathematical methods for the application of SNA to the reaction models when conservation constraints between species have an important role. The first method takes conservation constraints into account and uses only independent intermediate species, while the second method applies to the full set of intermediate species, without the separation of independent and dependent variables. Both methods are used for examination of steady state stability by means of a characteristic polynomial and related Jacobian matrix. It was shown that both methods give the same results. Therefore, as the second method is simpler, we suggest it as a more straightforward method for the applications.


Publication metadata

Author(s): Cupic Z, Macesic S, Novakovic K, Anic S, Kolar-Anic L

Publication type: Article

Publication status: Published

Journal: Chaos

Year: 2018

Volume: 28

Online publication date: 17/08/2018

Acceptance date: 26/07/2018

Date deposited: 04/10/2018

ISSN (print): 1054-1500

ISSN (electronic): 1089-7682

Publisher: AIP Publishing LLC

URL: https://doi.org/10.1063/1.5026791

DOI: 10.1063/1.5026791


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