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HCCI experiments with toluene reference fuels modeled by a semidetailed chemical kinetic model
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry (closed 20110630).ORCID iD: 0000-0003-2673-075X
2008 (English)In: Combustion and Flame, ISSN 0010-2180, E-ISSN 1556-2921, Vol. 155, no 4, 696-712 p.Article in journal (Refereed) Published
Abstract [en]

A semidetailed mechanism (137 species and 633 reactions) and new experiments in a homogeneous charge conic pression ignition (HCCI) engine on the autoignition of toluene reference fuels are presented. Skeletal mechanisms for isooctane and n-heptane were added to a detailed toluene submechanism. The model shows generally good agreement with ignition delay times measured in a shock tube and a rapid compression machine and is sensitive to changes in temperature, pressure, and mixture strength. The addition of reactions involving the formation and destruction of benzylperoxide radical was crucial to modeling toluene shock tube data. Laminar burning velocities for benzene and toluene were well predicted by the model after some revision of the high-temperature chemistry. Moreover, laminar burning velocities of a real gasoline at 353 and 500 K Could be predicted by the model using a toluene reference fuel as a surrogate. The model also captures the experimentally observed differences in combustion phasing of toluene/n-heptane mixtures, compared to a primary reference fuel of the same research octane number, in HCCI engines as the intake pressure and temperature are changed. For high intake pressures and low intake temperatures, a sensitivity analysis at the moment of maximum heat release rate shows that the consumption of phenoxy radicals is rate-limiting when a toluene/n-heptane fuel is used, which makes this fuel more resistant to autoignition than the primary reference fuel. Typical CPU times encountered in zero-dimensional calculations were on the order of seconds and minutes in laminar flame speed calculations. Cross reactions between benzylperoxy radicals and n-heptane improved the model prediction,,; of shock tube experiments for phi = 1.0 and temperatures lower than 800 K for an n-heptane/toluene fuel mixture, but cross reactions had no influence on HCCI Simulations.

Place, publisher, year, edition, pages
2008. Vol. 155, no 4, 696-712 p.
Keyword [en]
Toluene reference fuels, Primary reference fuels, Laminar burning, velocity, Autoignition, HCCI, shock-tube, high-pressures, intermediate temperatures, isooctane, oxidation, 2-stage ignition, combustion, mixtures, autoignition, decomposition, ethylbenzene
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-18028DOI: 10.1016/j.combustflame.2008.05.010ISI: 000261458400010ScopusID: 2-s2.0-56149083129OAI: diva2:336073

QC 20100525

Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2016-05-09Bibliographically approved

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Brinck, Tore
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Physical Chemistry (closed 20110630)
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