Kinetics of C_5H_4 isomer + H reactions and incorporation of C_5H_x (x = 3 - 5) chemistry into a detailed chemical kinetic model

摘要

Although C5H4 isomers are detected in flames, they are not thoroughly incorporated into detailed chemical kinetics models (DCKMs). Here we use RRKM/ME modelling to simulate C5H4 + H reactions on a C5H5 potential energy surface. Kinetic studies indicate that C3H3 + C2H2 is the main fate but fall-off from the initial adduct isomer back to C5H4 + H cannot be ignored at relevant combustion temperatures of 900 to 2000 K. Calculated rate coefficient expressions were incorporated into a DCKM for a toluene flame, along with updates to other relevant reactions from the recent literature, particularly the open-chain 1-vinylpropargyl radical, l-C5H5 . Obtained species mole fractions were found to be in good agreement with published experimental data for a low-pressure toluene flame, with a significant improvement in predicted concentration of the cyclopentadienyl radical. The presented DCKM will allow for further reactions of C5Hx species such as 1-vinylpropargyl to be included in combustion simulations. (C) 2021 The Combustion Institute. Published by Elsevier Inc. All rights reserved.