Redundancy-Free Models for Mathematical Descriptions of Three-Phase Catalytic Hydrogenation of Cinnamaldehyde

A new approach on how to formulate redundancy-free models for mathematical descriptions of three-phase catalytic hydrogenation of cinnamaldehyde is presented. An automatically created 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.

Automated summary

A new approach for formulating redundancy-free models for three-phase catalytic hydrogenation of cinnamaldehyde is presented in this study, with models based on formal kinetics and the Langmuir-Hinshelwood theory being investigated. The redundancy-free models were obtained by eliminating model parameters step by step using sensitivity and interval analysis. The model based on the Langmuir-Hinshelwood mechanism has fewer parameters compared to the model based on formal kinetics.