Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor
Published Web Locationhttps://doi.org/10.1021/acs.jpca.8b06837
Computational fluid dynamics (CFD) simulations and isothermal approximation were applied for the interpretation of experimental measurements of the C10H7Br pyrolysis efficiency in the high-temperature microreactor and of the pressure drop in the flow tube of the reactor. Applying isothermal approximation allows the derivation of analytical relationships between the kinetic, gas flow, and geometrical parameters of the microreactor, which, along with CFD simulations, accurately predict the experimental observations. On the basis of the obtained analytical relationships, a clear strategy for measuring rate coefficients of (pseudo) first-order bimolecular and unimolecular reactions using the microreactor was proposed. The pressure- and temperature-dependent rate coefficients for the C10H7Br pyrolysis calculated using variable reaction coordinate transition state theory were invoked to interpret the experimental data on the pyrolysis efficiency.