J. H. Cai, W. H. Yuan, L. L. Ye, Z. J. Cheng, Y. Z. Wang, L. D. Zhang, F. Zhang, Y. Y. Li and F. Qi (2013) Experimental and kinetic modeling study of 2-butanol pyrolysis and combustion. Journal/Combustion And Flame 160 1939-1957. [In English]
Web link: http://dx.doi.org/10.1016/j.combustflame.2013.04.010
Keywords: 2-Butanol, Pyrolysis, Kinetic modeling, Theoretical calculation, Unimolecular reactions, SYNCHROTRON VUV PHOTOIONIZATION, REFLECTED SHOCK-WAVES, THERMAL-DECOMPOSITION, LOW-PRESSURE, MULTISPECIES MEASUREMENTS, BUTANOL, PYROLYSIS, MASS-SPECTROMETRY, VINYL ALCOHOL, N-BUTANOL, OXIDATION
Abstract: 2-Butanol (sC(4)H(9)OH) pyrolysis has been studied in a flow reactor with the synchrotron vacuum ultraviolet photoionization mass spectrometry combined with the molecular-beam sampling technique. The pyrolysis species were identified and their mole fractions were determined. Four pressures of 5, 30, 150 and 760 Torr were selected to study the pressure dependence of 2-butanol pyrolysis chemistry. The temperature- and pressure-dependent rate constants of unimolecular reactions of 2-butanol were calculated with the RRKM/Master Equation method. With the help of theoretical calculations, a detailed kinetic model consisting of 160 species and 1038 reactions was developed to simulate the 2-butanol pyrolysis. It is concluded that the mole fractions of pyrolysis species are very sensitive to the 2-butanol unimolecular reaction rates. To enhance the accuracy, the model is further validated by the species profiles in shock tube pyrolysis, a rich laminar premixed flame, oxidation data from jet-stirred reactor, ignition delay times, and laminar flame speed. Good agreements between the predicted and measured results were obtained. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved.