Redundancy-free models for mathematical descriptions of three-phase catalytic hydrogenation of cinnamaldehyde
Research output: Contribution to journal › Research article › Contributed › peer-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 language | English |
|---|---|
| Article number | 207 |
| Pages (from-to) | 1-15 |
| Number of pages | 15 |
| Journal | Catalysts |
| Volume | 11 |
| Issue number | 2 |
| Publication status | Published - Feb 2021 |
| Peer-reviewed | Yes |
Keywords
ASJC Scopus subject areas
Keywords
- Hydrogenation of cinnamaldehyde, Interval analysis, Kinetic modeling, Langmuir-Hinshelwood mecha-nism, Redundancy-free model, Sensitivity analysis