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Article

A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model

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Labradory of Industrial Chemistry and Reaction Engineering, Johan Gadolin Process Chemistry Centre, Åbo Akademi University, FI-20500 Turku, Finland
2
Department of Chemistry, Technical Chemistry, Chemical-Biological Center, Umeå University, SE-90187 Umeå, Sweden
*
Author to whom correspondence should be addressed.
Processes 2020, 8(12), 1552; https://doi.org/10.3390/pr8121552
Received: 22 October 2020 / Revised: 18 November 2020 / Accepted: 23 November 2020 / Published: 27 November 2020
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. View Full-Text
Keywords: kinetics; slow and rapid reactions; robust parameter estimation; dimethyl carbonate kinetics; slow and rapid reactions; robust parameter estimation; dimethyl carbonate
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MDPI and ACS Style

Salmi, T.; Tirronen, E.; Wärnå, J.; Mikkola, J.-P.; 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. Processes 2020, 8, 1552. https://doi.org/10.3390/pr8121552

AMA Style

Salmi T, Tirronen E, Wärnå J, Mikkola J-P, 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. Processes. 2020; 8(12):1552. https://doi.org/10.3390/pr8121552

Chicago/Turabian Style

Salmi, Tapio, Esko Tirronen, Johan Wärnå, Jyri-Pekka Mikkola, Dmitry Murzin, and Valerie Eta. 2020. "A Robust Method for the Estimation of Kinetic Parameters for Systems Including Slow and Rapid Reactions—From Differential-Algebraic Model to Differential Model" Processes 8, no. 12: 1552. https://doi.org/10.3390/pr8121552

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