Synchrotron VUV Photoionization Mass Spectrometry and Kinetic Modeling Study of n-Pentanol Pyrolysis and Flames
 2016-05-04  Font Size:[Large Medium Small]

Prof. Yuyang Li and his co-workers in Shanghai Jiao Tong University investigated the pyrolysis of n-pentanol in a flow reactor at various pressures and a low-pressure premixed flame of n-pentanol at lean and rich conditions. All the experiments were quantified using synchrotron vacuum ultra-violate photoionization mass spectrometry (SVUV-PIMS). There are many effective bio-synthesis methods of n-pentanol and its isomers (i.e. 2-methyl-1-butanol and 3-methyl-1-butanol). Compared with butanol isomers, the physical and chemical properties of pentanol isomers are more similar to gasoline due to their larger molecular weights and longer carbon chains, making them ideal fuels for internal combustion engines. Based on the SVUV-PIMS research, a n-pentanol model consisting of 314 species and 1602 reactions was developed and validated. Unimolecular decomposition reactions and H abstraction reactions are major pathways for the initial consumption of the fuel (Fig. 6). Among the unimolecular decomposition reactions, the water-elimination reaction has the lowest energy barrier. Among the barrierless reactions, the C-C bond scission reactions have lower bond dissociation energies than those of C-O and C-H, which indicates the C-C bond scission reactions play a more important role. H abstraction reactions are also important pathways to consume the fuel and produce five fuel radicals, i.e. C5H10OH, which subsequently decompose through β-scission reactions. Under flame conditions, these fuel radicals can be directly oxidized by O2 as well. Owing to the SVUV-PIMS method, specific intermediates produced from the five C5H10OH radicals can be detected, providing more stringent information for model validation. This work has been published in Combustion and Flame 2015, 162, 3277-3287.


Experimental (symbols) and Simulated (lines) mole fraction profiles of fuel and important decomposition products in the pyrolysis of n-pentanol


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