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dc.contributor.authorRaj, Abhijeet
dc.contributor.authorCharry Prada, Iran David
dc.contributor.authorAmer, Ahmad Amer
dc.contributor.authorChung, Suk Ho
dc.date.accessioned2015-08-03T09:44:00Z
dc.date.available2015-08-03T09:44:00Z
dc.date.issued2012-02
dc.identifier.citationRaj, A., Prada, I. D. C., Amer, A. A., & Chung, S. H. (2012). A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons. Combustion and Flame, 159(2), 500–515. doi:10.1016/j.combustflame.2011.08.011
dc.identifier.issn00102180
dc.identifier.doi10.1016/j.combustflame.2011.08.011
dc.identifier.urihttp://hdl.handle.net/10754/562068
dc.description.abstractThis work aims to develop a reaction mechanism for gasoline surrogate fuels (n-heptane, iso-octane and toluene) with an emphasis on the formation of large polycyclic aromatic hydrocarbons (PAHs). Starting from an existing base mechanism for gasoline surrogate fuels with the largest chemical species being pyrene (C 16H 10), this new mechanism is generated by adding PAH sub-mechanisms to account for the formation and growth of PAHs up to coronene (C 24H 12). The density functional theory (DFT) and the transition state theory (TST) have been adopted to evaluate the rate constants for several PAH reactions. The mechanism is validated in the premixed laminar flames of n-heptane, iso-octane, benzene and ethylene. The characteristics of PAH formation in the counterflow diffusion flames of iso-octane/toluene and n-heptane/toluene mixtures have also been tested for both the soot formation and soot formation/oxidation flame conditions. The predictions of the concentrations of large PAHs in the premixed flames having available experimental data are significantly improved with the new mechanism as compared to the base mechanism. The major pathways for the formation of large PAHs are identified. The test of the counterflow diffusion flames successfully predicts the PAH behavior exhibiting a synergistic effect observed experimentally for the mixture fuels, irrespective of the type of flame (soot formation flame or soot formation/oxidation flame). The reactions that lead to this synergistic effect in PAH formation are identified through the rate-of-production analysis. © 2011 The Combustion Institute.
dc.description.sponsorshipThis work has been supported by Saudi Aramco through KAUST CCRC. We are thankful to Dr. Tidjani Niass for his helpful suggestions.
dc.publisherElsevier BV
dc.subjectDensity functional theory
dc.subjectGasoline surrogate fuels
dc.subjectKinetic mechanism
dc.subjectPAH
dc.subjectSimulation
dc.subjectSoot
dc.titleA reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Laser Diagnostics Laboratory
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalCombustion and Flame
dc.contributor.institutionResearch and Development Center, Saudi Aramco, Dhahran, Saudi Arabia
kaust.personRaj, Abhijeet
kaust.personCharry Prada, Iran David
kaust.personChung, Suk Ho


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