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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/181
Title: Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Modelling of reaction mechanism and stoichiometric network stability analysis
Authors: Maćešić, Stevan 
Čupić, Željko
Novakovic, Katarina
Parker, Julie
Anić, Slobodan 
Kolar-Anić, Ljiljana 
Issue Date: 1-Jan-2019
Journal: Match
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.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/181
ISSN: 0340-6253
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry