Abstract
The initial step of works on the designing of a mathematical model of a commercial process to manufacture a mixture of butyric acid hydroxyesters, for use in ecological solvent compositions for the paint and varnish industry, is presented in the paper. The works referred to in this paper relate the mathematical model of the condensation reactor. A unit process kinetic model was designed based on an analysis of the general differential form of the equation of the reactor mass balance and an analysis of the mechanism of the Tishchenko aldol condensation reaction, as used in the synthesis of butyric acid hydroxyesters, confirmed by the results of GC/MS analysis. The forms of the kinetic equations obtained were verified experimentally by determining the values of the respective reaction rate constants.
Highlights
Mathematical modelling is an extremely valuable tool that enables the dramatic effect of cost reduction to be achieved in the area of experimental works on the designing and development of chemical technology, taking change of scale into account
A unit process kinetic model was designed based on an analysis of the general differential form of the equation of the reactor mass balance and an analysis of the mechanism of the Tishchenko aldol condensation reaction, as used in the synthesis of butyric acid hydroxyesters, confirmed by the results of GC/MS analysis
The analysis of the mechanism of isobutanal condensation that was carried out indicates the possibility of assumption that the process may run in a single step of trimerization of three molecules of the aldehyde to 2,2,4-trimethyl-1,3-pentanediol 2-methylpropionate, and that the side reaction of product hydrolysis produces 2,2,4-trimethyl1,3-pentanediol
Summary
Mathematical modelling is an extremely valuable tool that enables the dramatic effect of cost reduction to be achieved in the area of experimental works on the designing and development of chemical technology, taking change of scale into account. The ability to simulate the course of commercial processes in silico enables the real-time operation of a chemical plant to be simulated in the aspects of its entire mass balance, energy balance, and financial balance. The present paper relates to the designing of the kinetic model of the unit process of condensation
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