A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model
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 duri...
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MDPI AG
2020-11-01
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| Series: | Processes |
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| Online Access: | https://www.mdpi.com/2227-9717/8/12/1552 |
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doaj-39c7a88f1c9c4caca88a9ec3c6fdce9d2020-11-28T00:02:40ZengMDPI AGProcesses2227-97172020-11-0181552155210.3390/pr8121552A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential ModelTapio Salmi0Esko Tirronen1Johan Wärnå2Jyri-Pekka Mikkola3Dmitry Murzin4Valerie Eta5Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandLabradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandLabradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandLabradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandLabradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandLabradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, FinlandReliable 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.https://www.mdpi.com/2227-9717/8/12/1552kineticsslow and rapid reactionsrobust parameter estimationdimethyl carbonate |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Tapio Salmi Esko Tirronen Johan Wärnå Jyri-Pekka Mikkola Dmitry Murzin Valerie Eta |
| spellingShingle |
Tapio Salmi Esko Tirronen Johan Wärnå Jyri-Pekka Mikkola Dmitry Murzin Valerie Eta A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model Processes kinetics slow and rapid reactions robust parameter estimation dimethyl carbonate |
| author_facet |
Tapio Salmi Esko Tirronen Johan Wärnå Jyri-Pekka Mikkola Dmitry Murzin Valerie Eta |
| author_sort |
Tapio Salmi |
| title |
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model |
| title_short |
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model |
| title_full |
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model |
| title_fullStr |
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model |
| title_full_unstemmed |
A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model |
| title_sort |
robust method for the estimation of kinetic parameters for systems including slow and rapid reactions—from differential-algebraic model to differential model |
| publisher |
MDPI AG |
| series |
Processes |
| issn |
2227-9717 |
| publishDate |
2020-11-01 |
| description |
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. |
| topic |
kinetics slow and rapid reactions robust parameter estimation dimethyl carbonate |
| url |
https://www.mdpi.com/2227-9717/8/12/1552 |
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