TY  - JOUR
AU  - Čupić, Željko
AU  - Maćešić, Stevan
AU  - Anić, Slobodan
AU  - Kolar-Anić, Ljiljana
AU  - Ivanović-Šašić, Ana
AU  - Novaković, Katarina
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5293
AB  - The study presents a mathematical model of Bruk Temkin-Gorodsky Novakovic (BT-GN) reaction system employing palladium-catalyzed oscillatory carbonylation reaction of mono alkyne-terminated poly(ethylene glycol) methyl ether. The proposed model advances simulation capabilities of this particular chemical oscillator but also BT-GN reactions in general. The model was verified using experimental data where good agreement is achieved and existence of complex pH oscillations like burst oscillations was matched. Furthermore, the model was used to predict reaction conditions capable of producing further complexities and initial conditions that would lead to desired period of pH oscillations. Having such a powerful tool, enhances our capabilities to study and further develop BT-GN oscillators with a reduced experimental effort.
PB  - Springer
T2  - Reaction Kinetics, Mechanisms and Catalysis
T1  - Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism
VL  - 135
IS  - 1
SP  - 3
EP  - 14
DO  - 10.1007/s11144-021-02148-9
ER  - 

@article{
author = "Čupić, Željko and Maćešić, Stevan and Anić, Slobodan and Kolar-Anić, Ljiljana and Ivanović-Šašić, Ana and Novaković, Katarina",
year = "2022",
abstract = "The study presents a mathematical model of Bruk Temkin-Gorodsky Novakovic (BT-GN) reaction system employing palladium-catalyzed oscillatory carbonylation reaction of mono alkyne-terminated poly(ethylene glycol) methyl ether. The proposed model advances simulation capabilities of this particular chemical oscillator but also BT-GN reactions in general. The model was verified using experimental data where good agreement is achieved and existence of complex pH oscillations like burst oscillations was matched. Furthermore, the model was used to predict reaction conditions capable of producing further complexities and initial conditions that would lead to desired period of pH oscillations. Having such a powerful tool, enhances our capabilities to study and further develop BT-GN oscillators with a reduced experimental effort.",
publisher = "Springer",
journal = "Reaction Kinetics, Mechanisms and Catalysis",
title = "Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism",
volume = "135",
number = "1",
pages = "3-14",
doi = "10.1007/s11144-021-02148-9"
}

Čupić, Ž., Maćešić, S., Anić, S., Kolar-Anić, L., Ivanović-Šašić, A.,& Novaković, K.. (2022). Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism. in Reaction Kinetics, Mechanisms and Catalysis
Springer., 135(1), 3-14.
https://doi.org/10.1007/s11144-021-02148-9

Čupić Ž, Maćešić S, Anić S, Kolar-Anić L, Ivanović-Šašić A, Novaković K. Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism. in Reaction Kinetics, Mechanisms and Catalysis. 2022;135(1):3-14.
doi:10.1007/s11144-021-02148-9 .

Čupić, Željko, Maćešić, Stevan, Anić, Slobodan, Kolar-Anić, Ljiljana, Ivanović-Šašić, Ana, Novaković, Katarina, "Oscillatory carbonylation of poly(ethylene glycol)methyl ether acetylene. Improved model of reaction mechanism" in Reaction Kinetics, Mechanisms and Catalysis, 135, no. 1 (2022):3-14,
https://doi.org/10.1007/s11144-021-02148-9 . .

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 .

TY  - JOUR
AU  - Čupić, Željko
AU  - Macesic, Stevan
AU  - Novaković, Katarina
AU  - Anić, Slobodan
AU  - Kolar-Anić, Ljiljana
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2431
AB  - 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) methyl ether 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. Published by AIP Publishing.
PB  - Amer Inst Physics, Melville
T2  - Chaos
T1  - Stoichiometric network analysis of a reaction system with conservation constraints
VL  - 28
IS  - 8
SP  - 083114
DO  - 10.1063/1.5026791
ER  - 

@article{
author = "Čupić, Željko and Macesic, Stevan and Novaković, Katarina and Anić, Slobodan and Kolar-Anić, Ljiljana",
year = "2018",
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) methyl ether 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. Published by AIP Publishing.",
publisher = "Amer Inst Physics, Melville",
journal = "Chaos",
title = "Stoichiometric network analysis of a reaction system with conservation constraints",
volume = "28",
number = "8",
pages = "083114",
doi = "10.1063/1.5026791"
}

Čupić, Ž., Macesic, S., Novaković, K., Anić, S.,& Kolar-Anić, L.. (2018). Stoichiometric network analysis of a reaction system with conservation constraints. in Chaos
Amer Inst Physics, Melville., 28(8), 083114.
https://doi.org/10.1063/1.5026791

Čupić Ž, Macesic S, Novaković K, Anić S, Kolar-Anić L. Stoichiometric network analysis of a reaction system with conservation constraints. in Chaos. 2018;28(8):083114.
doi:10.1063/1.5026791 .

Čupić, Željko, Macesic, Stevan, Novaković, Katarina, Anić, Slobodan, Kolar-Anić, Ljiljana, "Stoichiometric network analysis of a reaction system with conservation constraints" in Chaos, 28, no. 8 (2018):083114,
https://doi.org/10.1063/1.5026791 . .