Simulation of the complete mechanism of oxidation of phenyl radical under combustion conditions

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. For the discussed molecules, the CFD calculation results follow the main trends. With taking into account that the accuracy of the values of the rate constants obtained by quantum-chemical methods is in the range of factor 2 and the accuracy of temperature measurement in micro-reactor. It has been demonstrated that CFD modeling is a powerful tool for understanding the complex physical and chemical processes inside a micro-reactor.