A Detailed Kinetic Modeling Study of Benzene Oxidation and Combustion in Premixed Flames and Ideal Reactors

Vourliotakis, G; Skevis, G; Founti, MA

dc.contributor.author	Vourliotakis, G	en
dc.contributor.author	Skevis, G	en
dc.contributor.author	Founti, MA	en
dc.date.accessioned	2014-03-01T02:04:20Z
dc.date.available	2014-03-01T02:04:20Z
dc.date.issued	2011	en
dc.identifier.issn	0887-0624	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29424
dc.subject.classification	Energy & Fuels	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	POLYCYCLIC AROMATIC-HYDROCARBONS	en
dc.subject.other	POTENTIAL-ENERGY SURFACE	en
dc.subject.other	SHOCK-TUBE	en
dc.subject.other	BENZENE/OXYGEN/ARGON FLAME	en
dc.subject.other	THERMAL-DECOMPOSITION	en
dc.subject.other	MOLECULAR-OXYGEN	en
dc.subject.other	ETHYLENE FLAMES	en
dc.subject.other	LOW-PRESSURE	en
dc.subject.other	RADICALS	en
dc.subject.other	PHENYL	en
dc.title	A Detailed Kinetic Modeling Study of Benzene Oxidation and Combustion in Premixed Flames and Ideal Reactors	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	The pyrolysis and oxidation of benzene occupies a critical role in the combustion chemistry of practical fuels. Despite numerous experimental and numerical investigations, uncertainties still exist regarding even major benzene combustion features. Recent benzene premixed flame data sets offer a unique possibility for the judicious evaluation of mechanisms developed solely on the basis of a single flame. In this context, a validated detailed kinetic mechanism for benzene oxidation and combustion has been further developed and assessed against recently available premixed flame data and data from shock tubes and stirred and flow reactors. Speciation data from phenol and benzoquinone pyrolysis and oxidation are additionally used as validation targets. This approach provides the opportunity for a more systematic evaluation of uncertainties associated with experimental data obtained under similar conditions. A re-evaluation of the phenyl radical oxidation, phenol/phenoxy chemistry, and a cyclopentadiene submechanism is proposed in view of both new rate data and validation targets. Benzene oxidation is shown to be largely controlled by oxidation of phenoxy and cyclopentadienyl radicals, with C-5 and C-6 linearization reactions also being crucial. A notable exception is benzyne, which is predominantly consumed to a linear isomer. The mechanism is shown to successfully reproduce benzene experimental data covering a wide range of operating conditions. Phenol and benzoquinone pyrolysis and oxidation are also adequately captured. Further, the chemistry of C-1-C-4 small hydrocarbons is satisfactorily reproduced. Uncertainties related to both kinetic and thermodynamic data are evaluated. Finally, the study identifies aspects of benzene combustion chemistry where further work is required, most notably the rate and product distribution of the C6H5 + O-2 reaction.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	ENERGY & FUELS	en
dc.identifier.isi	ISI:000290651900003	en
dc.identifier.volume	25	en
dc.identifier.issue	5	en
dc.identifier.spage	1950	en
dc.identifier.epage	1963	en