Determination of kinetic parameters for complex transesterification reaction by standard optimisation methods

Abstract

This article presents a methodology for kinetic parameter estimation which is based on standard optimization methods. The parameter estimation procedure is applied to the example of modelling of non-catalytic transesterification reaction, based on laboratory experiments performed under elevated pressure. The kinetic model employed in this study consists of three consecutive and parallel reversible reactions of the second order, with six kinetic constants. The influence of the mass transfer effects was considered as well. The best results were obtained by Genetic Algorithm method. The application of this method resulted in kinetic parameters with improved accuracy in predicting concentrations of important reaction intermediates, i.e. diglycerides and monoglycerides. Activation energies of kinetic parameters obtained by the Genetic Algorithm method are in very good agreement with theoretical values determined by molecular orbital calculations.