© 2018, Allerton Press, Inc. The temperature and pressure-dependent rate constants for the process C10H7Br ↔ C10H7+Br were evaluated using the variable reaction coordinate transition state theory VRC-TST. The calculated rate constants and computational fluid dynamics (CFD) calculations were employed to estimate the pyrolysis efficiency of 2-bromonaphthalene in the resistively-heated SiC high-temperature “chemical reactor” at the temperature of about 1500 K. The observed 40% pyrolysis efficiency is reproduced by CFD calculations if the value of the calculated rate constant for the C10H7Br pyrolysis is increased by a factor of 2.

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.