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.
Source:
Match: Communications in Mathematical and in Computer Chemistry, 2019, 81, 5-34
TY - JOUR
AU - Maćešić, Stevan
AU - Čupić, Željko
AU - Novaković, Katarina
AU - Parker, Julie
AU - Anić, Slobodan
AU - Kolar-Anić, Ljiljana
PY - 2019
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2999
AB - 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.
PB - University of Kragujevac
T2 - Match: Communications in Mathematical and in Computer Chemistry
T1 - Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis
VL - 81
SP - 5
EP - 34
UR - https://hdl.handle.net/21.15107/rcub_cer_2999
ER -
@article{
author = "Maćešić, Stevan and Čupić, Željko and Novaković, Katarina and Parker, Julie and Anić, Slobodan and Kolar-Anić, Ljiljana",
year = "2019",
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.",
publisher = "University of Kragujevac",
journal = "Match: Communications in Mathematical and in Computer Chemistry",
title = "Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis",
volume = "81",
pages = "5-34",
url = "https://hdl.handle.net/21.15107/rcub_cer_2999"
}
Maćešić, S., Čupić, Ž., Novaković, K., Parker, J., Anić, S.,& Kolar-Anić, L.. (2019). Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis. in Match: Communications in Mathematical and in Computer Chemistry
University of Kragujevac., 81, 5-34.
https://hdl.handle.net/21.15107/rcub_cer_2999
Maćešić S, Čupić Ž, Novaković K, Parker J, Anić S, Kolar-Anić L. Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis. in Match: Communications in Mathematical and in Computer Chemistry. 2019;81:5-34.
https://hdl.handle.net/21.15107/rcub_cer_2999 .
Maćešić, Stevan, Čupić, Željko, Novaković, Katarina, Parker, Julie, Anić, Slobodan, Kolar-Anić, Ljiljana, "Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis" in Match: Communications in Mathematical and in Computer Chemistry, 81 (2019):5-34,
https://hdl.handle.net/21.15107/rcub_cer_2999 .
, 
