Determination of kinetics of percarboxylic acids synthesis in a microreactor by mathematical modeling

The kinetics of the formation of performic acid and peracetic acid were studied in a tubular microreactor. Three different models were considered to estimate the kinetic parameters such as reaction rate constants and activation energies. To increase the accuracy of the models, the hydroxonium ion concentration was derived and applied to all the models. First, a simple plug flow model was used to estimate the kinetic parameters. The results from this predicted the experimental results with a reasonable accuracy. In the next step, a laminar flow model with radial velocity distribution was used to modify the results. This model slightly improved the fit and gave more precise parameters. The Markov chain Monte Carlo (MCMC) analysis showed that all the parameters were well identified with the Markov chain samples centered around the most probable point. Finally, radial diffusion was added to the laminar model, which made the model more complicated and increased simulation time. However, the results proved that the addition of radial diffusion did not improve the model.

► Kinetics of the percarboxylic acids synthesis were studied in a tubular microreactor. ► The advantages of the tubular microreactor are efficient temperature control. ► Kinetic parameters were obtained for a simple plug flow model and laminar flow model. ► The laminar flow model improved the fit compare to the plug flow model. ► Inclusion of the radial diffusion in the model did not improve the fit significantly.