Reactor performance estimation in microscale flow calorimeter for rapid characterization of exothermic reactions

Abstract

Continuous flow calorimeters are a promising tool in process development and safety engineering, especially for flow chemistry applications to characterize the heat release and kinetic parameters of rapid chemical reactions. In this study, the digital accompaniment of an isoperibolic flow calorimeter for characterization of exothermic reactions is presented. To support experimental planning and evaluation, computational fluid dynamic simulations are carried out for single-phase flow in the microreactor. The residence time distribution is obtained and used for estimation of conversion and temperature profiles along the microreactor channel. This leads to an integration of CFD simulations into the calorimeter’s software-guided workflow reducing the experimental effort regarding the determination of thermokinetic data. The approach is tested for a highly exothermic test reaction, which provides further hints for future investigations.Article highlights• Estimation of conversion and temperature profiles within a microscale calorimeter• Combination of CFD simulations and reactor performance estimation• Approach was tested for highly oxidation of sodium thiosulfate• Estimated conversion and temperature profiles are in good agreement with experimental dataGraphical abstractComputational Fluid Dynamics simulations are combined with reactor performance estimation to support experimental design for the determination of thermokinetic data. Insights of the dynamic behavior are gained to assist the operator in the investigation of exothermic reactions.