Oscillatory Carbonylation of Poly(Ethylene Glycol)Methyl Ether Acetylene. Modelling of Reaction Mechanism and Stoichiometric Network Stability Analysis
Само за регистроване кориснике
2019
Аутори
Maćešić, StevanČupić, Željko
Novaković, Katarina
Parker, Julie
Anić, Slobodan
Kolar-Anić, Ljiljana
Чланак у часопису (Објављена верзија)
,
University of Kragujevac
Метаподаци
Приказ свих података о документуАпстракт
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.
Извор:
Match: Communications in Mathematical and in Computer Chemistry, 2019, 81, 5-34Издавач:
- University of Kragujevac
Финансирање / пројекти:
- Наноструктурни функционални и композитни материјали у каталитичким и сорпционим процесима (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45001)
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-MESTD-Basic Research (BR or ON)-172015)
Институција/група
IHTMTY - 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 .