A robust method for the estimation of kinetic parameters for systems including slow and rapid reactions—From differential-algebraic model to differential model

Tapio Salmi; Esko Tirronen; Johan Wärnå; Jyri-Pekka Mikkola; Dmitry Murzin; Valerie Eta

doi:10.3390/pr8121552

A robust method for the estimation of kinetic parameters for systems including slow and rapid reactions—From differential-algebraic model to differential model

Tapio Salmi^*
, Esko Tirronen
, Johan Wärnå
, Jyri-Pekka Mikkola
, Dmitry Murzin
, Valerie Eta

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

1 Citation (Scopus)

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Abstract

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.

Original language	English
Article number	1552
Number of pages	16
Journal	Processes
Volume	8
Issue number	12
DOIs	https://doi.org/10.3390/pr8121552
Publication status	Published - 27 Nov 2020
MoE publication type	A1 Journal article-refereed

Funding

transformation of the DAE system to a set of explicit ODEs that can be easily solved in-situ during the transformation of the DAE system to a set of explicit ODEs that can be easily solved in-situ during the estimation of kinetic parameters. The success of the methodology was illustrated with two generic examples and a case study, synthesis of dimethyl carbonate (DMC) from methanol and carbon dAuthorioxide.Contributions: J.-P.M.andV.E.conceivedanddesignedtheexperiments;V.E.performedtheexperiments; T.S., J.W., D.M., J.-P.M. and V.E. analyzed the data; J.W. and E.T. performed the numerical simulations; T.S. and E.T. wrote the paper. All authors have read and agreed to the published version of the manuscript. Author Contributions: J.-P.M. and V.E. conceived and designed the experiments; V.E. performed the experiments; T.S., J.W., D.M., J.-P.M. and V.E. analyzed the data; J.W. and E.T. performed the numerical simulations; T.S. and E.T. wrote the paper All authors have read and agreed to the published version of the manuscript. Notation Funding: This research was funded by Academy of Finland (Academy professor’s grant number 319002) c concentration Conflicts of Interest: The authors declare no conflicts of interest. f function Nkotatrieactionon rateconstant

Keywords

Dimethyl carbonate
Kinetics
Robust parameter estimation
Slow and rapid reactions

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title = "A robust method for the estimation of kinetic parameters for systems including slow and rapid reactions{\textemdash}From differential-algebraic model to differential model",

abstract = "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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AU - Tirronen, Esko

AU - Wärnå, Johan

AU - Mikkola, Jyri-Pekka

AU - Murzin, Dmitry

AU - Eta, Valerie

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N2 - 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.

AB - 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.

KW - Dimethyl carbonate

KW - Kinetics

KW - Robust parameter estimation

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M1 - 1552

ER -

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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