Modeling Temperature and Species Concentration Profiles on a Continuous-Flow Reactor Applied to Aldol Condensation.

Autor:	Chairat A; Institut de Combustion, Aérothermique, Réactivité, et Environnement (ICARE)-CNRS UPR3021, 1C avenue de la recherche scientifique, Orléans 45071 Cedex 2, France., Laurent M; Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311, rue de Chartres, BP 6759, Orléans 45067 Cedex 2, France., Routier S; Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311, rue de Chartres, BP 6759, Orléans 45067 Cedex 2, France., Buron F; Institut de Chimie Organique et Analytique, Université d'Orléans, UMR CNRS 7311, rue de Chartres, BP 6759, Orléans 45067 Cedex 2, France., Bostyn S; Institut de Combustion, Aérothermique, Réactivité, et Environnement (ICARE)-CNRS UPR3021, 1C avenue de la recherche scientifique, Orléans 45071 Cedex 2, France.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2022 Jun 01; Vol. 7 (23), pp. 19166-19175. Date of Electronic Publication: 2022 Jun 01 (Print Publication: 2022).
DOI:	10.1021/acsomega.2c00079
Abstrakt:	This paper presents the modeling of a continuous-flow reactor used for the synthesis of organic products. The finite element method software, COMSOL Multiphysics, was used to model transport phenomena and reaction kinetics. The temperature is one of the most important kinetic factors that may modify the reaction. A rise in temperature can generate a positive reaction but also secondary side reactions. The design of our system and of many other continuous systems makes it impossible, however, to measure the temperature throughout the reactor. In this paper, we modeled the temperature profile within the reactors as a function of the flow rate, temperature set point, and type of reactor material. The results demonstrated that although it is not a good thermal conductor, polytetrafluoroethylene can be used like other materials. The desired temperature was not reached for any of the reactor material likely to affect the product yield. The model gave the residence time required to reach the stabilized temperature. The comparison of calculated and experimental values of outlet temperature showed good agreement, with a maximum relative difference of only 5%. Knowledge of the temperature profile made it possible to control the concentration distribution of the chemical species in the reactor. The aldol condensation was chosen to determine the kinetic parameters of this reaction as the products of this reaction are found in many natural molecules and drugs. To integrate the chemical model, the kinetic parameters were determined by using experimental data. An equilibrium concentration of 0.2 mol/L was found with initial reactant concentrations of 0.45 mol/L. The chemical modeling gave the species concentrations throughout the reactor. Calculated concentrations were in good agreement with experimental data, with a maximum relative difference of less than 9%. By modeling this reaction, the reaction yield as a function of reactant concentration, temperature, and residence times was estimated. Competing Interests: The authors declare no competing financial interest. (© 2022 The Authors. Published by American Chemical Society.)
Databáze:	MEDLINE
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