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

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArtikkeliTieteellinenvertaisarvioitu

Abstrakti

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.

AlkuperäiskieliEnglanti
Artikkeli1552
Sivumäärä16
JulkaisuProcesses
Vuosikerta8
Numero12
DOI - pysyväislinkit
TilaJulkaistu - 27 marraskuuta 2020
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Sormenjälki Sukella tutkimusaiheisiin 'A robust method for the estimation of kinetic parameters for systems including slow and rapid reactions—From differential-algebraic model to differential model'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.

Viittausmuodot