Model selection and parameter estimation for chemical reactions using global model structure

Souza, Luis Guillherme Medeiros de; Haida, H.; Thévenin, Dominique; Seidel‐Morgenstern, Andreas; Janiga, Gábor

doi:10.1016/j.compchemeng.2013.07.013

Cited by 3 publications

(2 citation statements)

References 23 publications

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“…The GA and its combination with other optimization methods have been widely used in reverse engineering of chemical and biochemical kinetic reaction networks and estimation of their parameters. − Some research is done to find a global model structure to the kinetic model selection and parameter estimation for complex chemical reactions by GA. , The GA has proven that by overcoming problems such as data scarcity, the complexity of reactions can obtain global optimal points for kinetic parameters …”

Section: Experimental and Methodsmentioning

confidence: 99%

Estimation of Kinetic Parameters and Simulation of Methylacetylene and Propadiene Liquid-Phase Selective Hydrogenation Reactor Considering the Catalyst Deactivation

Ghasemigoudarzi

Hojjati

Omidkhah

et al. 2021

Ind. Eng. Chem. Res.

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This paper presents a kinetic study of methylacetylene (MA) and propadiene (PD) liquid-phase selective hydrogenation considering catalyst deactivation. For this purpose, more than 20 000 plant operational data points were collected from two different fixed-bed reactors in an olefin plant during a 14-month run-step. Four different kinetic models were used parametrically in a dynamic reactor simulation. The genetic algorithm (GA) technique was used to estimate the kinetic constant by minimization of the mean relative error (MRE) between the simulation results and plant data. The effects of T inlet , WHSV, H 2 / MAPD, and catalyst deactivation on the reactor performance, propylene (PR) selectivity, PR yield, and other undesired products such as benzene (BZ) and toluene (TL) have been investigated. The average MRE of the reactor temperature, species molar flow, and reactor pressure drop is 3.46, 5.9, and 4.86%, respectively, indicating that the Langmuir−Hinshelwood−Hougen−Watson (LH-HW) type model with hydrogen dissociation fit the experimental data with acceptable accuracy.

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Section: Experimental and Methodsmentioning

confidence: 99%

Estimation of Kinetic Parameters and Simulation of Methylacetylene and Propadiene Liquid-Phase Selective Hydrogenation Reactor Considering the Catalyst Deactivation

Ghasemigoudarzi

Hojjati

Omidkhah

et al. 2021

Ind. Eng. Chem. Res.

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show abstract

“…It is possible even if there is minimum information content about the system to be examined on the basis of the four simplification steps mentioned above. Some authors have proposed sensitivity analysis and interaction analysis for the simplification of chemical and biochemical reaction models . However, there is no approach, which allows for the automatic formulation of a generalized (redundant) model, as well as to identify the redundancy‐free model by reducing the model parameter number according to formal criteria if we use sensitivity analysis and parameter intervals.…”

Section: Introductionmentioning

confidence: 99%

New Approach for the Non‐redundant Modeling of Complex Chemical Reactions

Borovinskaya¹

2018

Chemie Ingenieur Technik

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An approach on how to formulate redundancy‐free models for mathematical descriptions of complex chemical reactions is introduced. This is based on an automatically created redundant (generalized) model, which is formulated according to the complete reaction network. These redundancy‐free models can be obtained as a result of either a step‐by‐step, or a one‐step elimination of model parameters, with the help of sensitivity and interval analysis. An example of this procedure is demonstrated using n‐decane isomerization. Starting with a 24‐parameter in the redundant model, the redundancy‐free model includes only 8 parameters.

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A Scheme for Adaptive Selection of Population Sizes in Approximate Bayesian Computation - Sequential Monte Carlo

Klinger

Hasenauer

2017

Lecture Notes in Computer Science

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Model selection and parameter estimation for chemical reactions using global model structure

Cited by 3 publications

References 23 publications

Estimation of Kinetic Parameters and Simulation of Methylacetylene and Propadiene Liquid-Phase Selective Hydrogenation Reactor Considering the Catalyst Deactivation

Estimation of Kinetic Parameters and Simulation of Methylacetylene and Propadiene Liquid-Phase Selective Hydrogenation Reactor Considering the Catalyst Deactivation

New Approach for the Non‐redundant Modeling of Complex Chemical Reactions

A Scheme for Adaptive Selection of Population Sizes in Approximate Bayesian Computation - Sequential Monte Carlo

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