LAPSE:2021.0554
Published Article
LAPSE:2021.0554
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model
June 21, 2021
Reliable estimation of kinetic parameters in chemical systems comprising both slow and rapid reaction steps and rapidly reacting intermediate species is a difficult differential-algebraic problem. Consequently, any conventional approach easily leads to serious convergence and stability problems during the parameter estimation. A robust method is proposed to surmount this dilemma: the system of ordinary differential equations and nonlinear algebraic equations is converted to ordinary differential equations, which are solved in-situ during the parameter estimation. The approach was illustrated with two generic examples and an example from green chemistry: synthesis of dimethyl carbonate from carbon dioxide and methanol.
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Keywords
dimethyl carbonate, kinetics, robust parameter estimation, slow and rapid reactions
Subject
Suggested Citation
Salmi T, Tirronen E, Wärnå J, Mikkola JP, Murzin D, Eta V. A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model. (2021). LAPSE:2021.0554
Author Affiliations
Salmi T: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Tirronen E: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Wärnå J: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Mikkola JP: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland; Department of Chemistry, Technical Chemistry, Chemical-Biological Center, Umeå University, SE-90187 Ume
Murzin D: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Eta V: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Tirronen E: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Wärnå J: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Mikkola JP: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland; Department of Chemistry, Technical Chemistry, Chemical-Biological Center, Umeå University, SE-90187 Ume
Murzin D: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Eta V: Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
Journal Name
Processes
Volume
8
Issue
12
Article Number
E1552
Year
2020
Publication Date
2020-11-27
Published Version
ISSN
2227-9717
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Original Submission
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PII: pr8121552, Publication Type: Journal Article
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LAPSE:2021.0554
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doi:10.3390/pr8121552
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[v1] (Original Submission)
Jun 21, 2021
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Jun 21, 2021
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https://psecommunity.org/LAPSE:2021.0554
Original Submitter
Calvin Tsay
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