A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons

Handle URI:
http://hdl.handle.net/10754/562068
Title:
A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons
Authors:
Raj, Abhijeet; Charry Prada, Iran David; Amer, Ahmad Amer; Chung, Suk-Ho ( 0000-0001-8782-312X )
Abstract:
This 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.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Mechanical Engineering Program; Chemical and Biological Engineering Program; Combustion and Laser Diagnostics Laboratory
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
Feb-2012
DOI:
10.1016/j.combustflame.2011.08.011
Type:
Article
ISSN:
00102180
Sponsors:
This work has been supported by Saudi Aramco through KAUST CCRC. We are thankful to Dr. Tidjani Niass for his helpful suggestions.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorRaj, Abhijeeten
dc.contributor.authorCharry Prada, Iran Daviden
dc.contributor.authorAmer, Ahmad Ameren
dc.contributor.authorChung, Suk-Hoen
dc.date.accessioned2015-08-03T09:44:00Zen
dc.date.available2015-08-03T09:44:00Zen
dc.date.issued2012-02en
dc.identifier.issn00102180en
dc.identifier.doi10.1016/j.combustflame.2011.08.011en
dc.identifier.urihttp://hdl.handle.net/10754/562068en
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.en
dc.description.sponsorshipThis work has been supported by Saudi Aramco through KAUST CCRC. We are thankful to Dr. Tidjani Niass for his helpful suggestions.en
dc.publisherElsevier BVen
dc.subjectDensity functional theoryen
dc.subjectGasoline surrogate fuelsen
dc.subjectKinetic mechanismen
dc.subjectPAHen
dc.subjectSimulationen
dc.subjectSooten
dc.titleA reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbonsen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMechanical Engineering Programen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.contributor.departmentCombustion and Laser Diagnostics Laboratoryen
dc.identifier.journalCombustion and Flameen
dc.contributor.institutionResearch and Development Center, Saudi Aramco, Dhahran, Saudi Arabiaen
kaust.authorRaj, Abhijeeten
kaust.authorCharry Prada, Iran Daviden
kaust.authorChung, Suk-Hoen
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