Redundancy-free models for mathematical descriptions of three-phase catalytic hydrogenation of cinnamaldehyde

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

A new approach on how to formulate redundancy-free models for mathematical descriptions of three-phase catalytic hydrogenation of cinnamaldehyde is presented. An automatically cre-ated redundant (generalized) model is formulated according to the complete reaction network. Models based on formal kinetics and kinetics concerning the Langmuir-Hinshelwood theory for three-phase catalytic hydrogenation of cinnamaldehyde were investigated. Redundancy-free models were obtained as a result of a step-by-step elimination of model parameters using sensitivity and interval analysis. Starting with 24 parameters in the redundant model, the redundancy-free model based on the Langmuir-Hinshelwood mechanism contains 6 parameters, while the model based on formal kinetics includes only 4 parameters. Due to less degrees of freedom of molecular rotation in the adsorbed state, the probability of a direct conversion of cinnamaldehyde to 3-phenylpropanol according to the redundancy-free model based on Langmuir-Hinshelwood approach is practically negligible compared to the model based on formal kinetics.

Details

Original languageEnglish
Article number207
Pages (from-to)1-15
Number of pages15
JournalCatalysts
Volume11
Issue number2
Publication statusPublished - Feb 2021
Peer-reviewedYes

Keywords

Keywords

  • Hydrogenation of cinnamaldehyde, Interval analysis, Kinetic modeling, Langmuir-Hinshelwood mecha-nism, Redundancy-free model, Sensitivity analysis