Experimental and Kinetic Modeling Study ofn-Butanol Pyrolysis and Combustion

Citations Over TimeTop 10% of 2012 papers

Abstract

n-Butanol pyrolysis in a flow reactor was investigated at the pressures of 5, 30, 80, 200, and 760 Torr. Synchrotron vacuum ultraviolet photoionization mass spectrometry was used for the identification of pyrolysis species and the measurement of their mole fractions. A detailed kinetic model consisting of 121 species and 658 reactions was developed to simulate the n-butanol pyrolysis. To enhance the accuracy of the model, the rate constants of unimolecular reactions of n-butanol and β-scission reactions of four n-butanol radicals (C4H8OH) were calculated with the variable reaction coordinate–transition-state theory (VRC–TST) and the Rice–Ramsperger–Kassel–Marcus (RRKM) theory coupled with the master equation method. These rates are very sensitive to the mole fractions of pyrolysis species and have been well-validated by the pyrolysis experiment. The model was further validated by the low-pressure premixed flames at different equivalence ratios, oxidation data from the jet-stirred reactor, and ignition delay times. The comparison between predicted and measured results exhibited a good performance of this model. The reaction product analysis and sensitivity analysis were performed to elucidate the chemistry under different conditions.

Related Papers

• → Free radicals in chemistry and biology(1991)82 cited
• → Trapping Sites of Polypropylene Mechano-Radicals(1978)23 cited
• → The electron spin resonance spectra of radicals obtained by the addition of amino- and hydroxyl radicals to alkenes(1967)22 cited
• → Organic Radicals Centered on One, Two, or Three Atoms(2003)4 cited
• → Formation of quasi-stable radical pairs exchanging an oxygen molecule in polymer layers(1983)1 cited