Sammanfattning
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.
| Originalspråk | Engelska |
|---|---|
| Artikelnummer | 1552 |
| Antal sidor | 16 |
| Tidskrift | Processes |
| Volym | 8 |
| Nummer | 12 |
| DOI | |
| Status | Publicerad - 27 nov. 2020 |
| MoE-publikationstyp | A1 Tidskriftsartikel-refererad |
Finansiering
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