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 journalArticleScientificpeer-review

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 languageEnglish
Article number1552
Number of pages16
JournalProcesses
Volume8
Issue number12
DOIs
Publication statusPublished - 27 Nov 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • Dimethyl carbonate
  • Kinetics
  • Robust parameter estimation
  • Slow and rapid reactions

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