Parameter estimation in kinetic models of complex heterogeneous catalytic reactions using Bayesian statistics

Dmitry Yu Murzin; Johan Wärnå; Heikki Haario; Tapio Salmi

doi:10.1007/s11144-021-01974-1

Parameter estimation in kinetic models of complex heterogeneous catalytic reactions using Bayesian statistics

Dmitry Yu Murzin, Johan Wärnå, Heikki Haario, Tapio Salmi

Industrial Chemistry and Reaction Engineering

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

15 Citations (Scopus)

Abstract

Kinetic analysis of the gas-phase and liquid phase hydrogenation of toluene to methylcyclohexane on Ni catalysts was performed. For complex reaction mechanisms comprising several kinetically significant steps, nonlinear regression, while giving an adequate description of experimental data, leads to kinetic parameters which are poorly defined. The approach based on Bayesian statistics allows identification of the values of such parameters which are the most statistically probable.

Original language	English
Pages (from-to)	1-15
Journal	Reaction Kinetics, Mechanisms and Catalysis
Volume	133
DOIs	https://doi.org/10.1007/s11144-021-01974-1
Publication status	Published - 1 Jun 2021
MoE publication type	A1 Journal article-refereed

Keywords

Bayesian statistics
Hydrogenation
Kinetics
Parameter estimation

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10.1007/s11144-021-01974-1Licence: CC BY

Cite this

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AU - Wärnå, Johan

AU - Haario, Heikki

AU - Salmi, Tapio

PY - 2021/6/1

Y1 - 2021/6/1

N2 - Kinetic analysis of the gas-phase and liquid phase hydrogenation of toluene to methylcyclohexane on Ni catalysts was performed. For complex reaction mechanisms comprising several kinetically significant steps, nonlinear regression, while giving an adequate description of experimental data, leads to kinetic parameters which are poorly defined. The approach based on Bayesian statistics allows identification of the values of such parameters which are the most statistically probable.

AB - Kinetic analysis of the gas-phase and liquid phase hydrogenation of toluene to methylcyclohexane on Ni catalysts was performed. For complex reaction mechanisms comprising several kinetically significant steps, nonlinear regression, while giving an adequate description of experimental data, leads to kinetic parameters which are poorly defined. The approach based on Bayesian statistics allows identification of the values of such parameters which are the most statistically probable.

KW - Bayesian statistics

KW - Hydrogenation

KW - Kinetics

KW - Parameter estimation

UR - https://www.mendeley.com/catalogue/c440406f-6d70-3b07-b58e-9322a05f55aa/

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DO - 10.1007/s11144-021-01974-1

M3 - Article

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JO - Reaction Kinetics, Mechanisms and Catalysis

JF - Reaction Kinetics, Mechanisms and Catalysis

ER -

Parameter estimation in kinetic models of complex heterogeneous catalytic reactions using Bayesian statistics

Abstract

Keywords

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