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Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis

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 Max-Planck-Institut für Kohlenforschung. Institut für Strahlenchemie; Max-Planck-Institut für Strahlenchemie; Universitet u Kragujevcu, 2019.

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Abstract

The reaction mechanism of palladium-catalysed oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene (PEGA) was examined by stoichiometric network analysis (SNA) of the stability of the dynamic states. The previously published simplified reaction network proposed to account for the experimentally observed results was modified in order to obtain a more realistic reaction network for the investigated process. In the modified reaction network, the direct autocatalytic steps were replaced with autocatalytic loops. In this procedure some complex net reactions had to be resolved, while some new reactions had to be taken into account, altering the reaction mechanism responsible for the appearance of oscillation. Moreover, in the modified reaction network, the expressions for reaction rates correspond formally to their stoichiometry in accordance to mass action kinetics. The SNA identified the instability condition which was further tested and confirmed by numerical simulation.


Publication metadata

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

Publication type: Article

Publication status: Published

Journal: MATCH Communications in Mathematical and in Computer Chemistry

Year: 2019

Volume: 81

Issue: 1

Pages: 5-34

Print publication date: 17/09/2018

Online publication date: 17/09/2018

Acceptance date: 22/08/2018

Date deposited: 04/10/2018

ISSN (print): 0340-6253

Publisher: Max-Planck-Institut für Kohlenforschung. Institut für Strahlenchemie; Max-Planck-Institut für Strahlenchemie; Universitet u Kragujevcu

URL: http://match.pmf.kg.ac.rs/content81n1.htm


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