Abstract
Quantum chemical calculations, computational fluid dynamics (CFD) simulations, and isothermal approximation were applied for the interpretation of experimental measurements of the reaction of C6H5+O2 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. The analysis showed that at the first stage, mainly C6H5O is formed in reaction C6H5+O2→C6H5O+O and C5H5 in reaction C6H5+O2→C5H5+CO2. С6Н5О decomposes either with the formation of C5H5 in reaction C6H5O→C5H5+CO or into other components. The decrease in С5Н5 in secondary reactions is insignificant. It has been demonstrated that CFD modeling is a powerful tool for understanding the complex physical and chemical processes inside a microreactor.
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