Stoichiometric network analysis of a reaction system with conservation constraints
Апстракт
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.
Извор:
Chaos, 2018, 28, 8, 083114-Издавач:
- Amer Inst Physics, Melville
Финансирање / пројекти:
- UK Engineering and Physical Sciences Research Council (EPSRC) - EP/N033655/1
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-172015)
- Наноструктурни функционални и композитни материјали у каталитичким и сорпционим процесима (RS-45001)
DOI: 10.1063/1.5026791
ISSN: 1054-1500
PubMed: 30180608
WoS: 000443760700019
Scopus: 2-s2.0-85052325290
Институција/група
IHTMTY - 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 . .