Computational fluid dynamics modeling and mass transfer study of an in situ gas production process

Abstract The oxidation of cyclohexanone with nitric acid in microreactors, as a representative chemical reaction with in situ gas production, was selected as the model reaction for computational fluid dynamics (CFD) modeling. The reaction kinetics was coupled with the CFD model by user‐defined functions (UDFs) to obtain the velocity field of liquid phase, the concentration field of products, and the temperature field of gas–liquid phases during the reaction process. The simulation results were then validated by the experimental data. Based on the established model, the fluid flow behavior and mass transfer characteristics during the in situ gas production process in a microreactor were further analyzed. Finally, the effects of channel diameter and bubble velocity on gas–liquid interfacial mass transfer were investigated. This work provides an effective method for studying in situ gas production processes through modeling and simulation, which is valuable in the design and optimization of tubular reactors.