Mathematical modelling of oleic acid epoxidation via a chemo-enzymatic route – From reaction mechanisms to reactor model

Tapio Salmi*, Adriana Freites Aguilera, Pontus Lindroos, Liisa Kanerva

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

The immobilized enzyme lipase acts as an efficient, selective and durable catalyst in the direct transformation of unsaturated carboxylic acids to epoxides, which are used as chemical intermediates and bio-lubricants. Experimental data obtained from the epoxidation of a model molecule, oleic acid in a laboratory-scale isothermal batch reactor were critically evaluated and mathematically modelled in the most precise way. Several rival surface reaction mechanisms were proposed and rate equations based on these mechanisms were derived. The rate equations were implemented in a multiphase model for the laboratory-scale batch reactor and the kinetic and adsorption parameters included in the rate equations were estimated with non-linear regression analysis. Based on the parameter estimation statistics and chemical knowledge, the most plausible kinetic models for the chemo-enzymatic epoxidation of oleic acid on the immobilized lipase catalyst were selected. The best kinetic models gave a good reproduction of the experimental data. The models can be used to predict the performance of enzymatic epoxidation of unsaturated fatty acids.

Original languageEnglish
Article number117047
JournalChemical Engineering Science
Volume247
Early online date24 Aug 2021
DOIs
Publication statusPublished - 16 Jan 2022
MoE publication typeA1 Journal article-refereed

Keywords

  • Chemo-enzymatic catalysis
  • Epoxide
  • Fatty acid
  • Kinetics
  • Parameter estimation
  • Rate equation

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