Oxidation, ignition and combustion of toluene: Experimental and detailed chemical kinetic modelingElectronic supplementary information (ESI) available: Arrhenius parameters for reactions. See http://www.rsc.org/suppdata/cp/b1/b110282f/

Dagaut, Philippe; Pengloan, Gaëlle; Ristori, A.

doi:10.1039/b110282f

Cited by 155 publications

(97 citation statements)

References 27 publications

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“…The surrogate mechanism has been validated experimentally in a constant volume environment for temperatures between 700 and 1400 K, for pressures between 9 and 55 bar at equivalence ratios of 0.5 and 1.0 and for several fuels containing binary and ternary mixtures of n-heptane, iso-octane and toluene To determine a composition for this gasoline surrogate, the major components of gasoline should be known. Gauthier et al [6] states that the following major components are present in gasoline, giving their molar concentrations: cyclo-pentane (16,8), toluene (9,7), iso-pentane (7,8), meta-xylene (4,9), 3-methyl-hexane (4,4), n-heptane (3,6), 2-methyl-hexane (3,3), ethyl-benzene (3,2), n-pentane (3) and 2,2,4-trimethyl-pentane (iso-octane) (2,5). The octane number for the gasoline they used is 87.…”

Section: Methodsmentioning

confidence: 99%

“…For this purpose, several physical parameters that affect the quality of the HCCI combustion and the ignition delay have been studied in the literature [1][2][3][4][5][6][7][8][9][10][11]: mixture homogeneity, inlet temperature of air and fuel, fuel composition and kinetics of the fuel oxidation at lower temperatures. Since the operating conditions of an HCCI engine are dependent on the fuel that is to be used, special attention is given to fuel auto-ignition research, both experimentally and numerically: primary reference fuels (PRF) [2], aliphatic hydrocarbons [4,5,12,13], aromatics [7,8], light hydrocarbons and gaseous fuels [14][15][16][17], diesel fuels [18][19][20][21][22][23][24] and gasoline fuels [25][26][27], to mention a few. Before any alternative fuels will be used, the use of conventional fuels, such as gasoline and diesel, in HCCI engines is of importance.…”

Section: Introductionmentioning

confidence: 99%

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Three-stage autoignition of gasoline in an HCCI engine: An experimental and chemical kinetic modeling investigation

Machrafi

Cavadias

2008

Combustion and Flame

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The alternative HCCI combustion mode presents a possible means for decreasing the pollution with respect to the conventional gasoline or diesel engines, while maintaining the efficiency of a diesel engine or even increasing it. This paper investigates the possibility of using gasoline in an HCCI engine and analyses the auto-ignition of gasoline in such an engine. The compression ratio that has been used is 13.5, keeping the inlet temperature at 70 °C, varying the equivalence ratio from 0.3 to 0.54 and the EGR (represented by N 2 ) ratio from 0 to 37 vol%. For comparison, a PRF95 and a surrogate containing 11 vol% n-heptane, 59vol% iso-octane and 30 vol% toluene are used. A previously validated kinetic surrogate mechanism is used to analyze the experiments and to yield possible explanations to kinetic phenomena. From this work, it seems quite possible to use the high octane-rated gasoline for auto-ignition purposes, even at lean inlet conditions. Furthermore, it appeared that gasoline and its surrogate, unlike PRF95, shows a three-stage auto-ignition. Since the PRF95 does not contain toluene, it is suggested by the kinetic mechanism that the benzyl radical, issued from toluene, causes this so-defined "obstructed pre-ignition" and delaying thereby the final ignition for gasoline and its surrogate. The results of the kinetic mechanism supporting this explanation are shown in this paper.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Three-stage autoignition of gasoline in an HCCI engine: An experimental and chemical kinetic modeling investigation

Machrafi

Cavadias

2008

Combustion and Flame

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“…However, the scarcity of experimental data for higher substituted aromatics presents a significant limitation in the context of validation of proposed reaction mechanisms. In the present case, the obtained accuracy is illustrated by comparisons with experimental data for toluene and 1-methyl naphthalene obtained in a Jet Stirred Reactor (JSR) [4,5]. The single case presented here was chosen to facilitate direct comparisons of toluene and 1-methyl naphthalene oxidation under similar conditions.…”

mentioning

confidence: 95%

“…The formation of C 7 H 7 0 is via 02 and HO 2 attack on the benzyl radical and, in particular, the latter reaction is subject to significant uncertainties. intermediates (right) formed during the oxidation of toluene in a JSR [4].…”

mentioning

confidence: 99%

Detailed and Simplified Chemical Kinetics of Aviation Fuels and Surrogates

Lindstedt¹,

Markaki²

2009

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SUMMARY/OVERVIEWThe removal of the high Damk6hler number assumption from modeling approaches is essential for the computational simulation of combusting flows where strong direct kinetic effects are present. Examples of relevant physical phenomena include flame extinction and relight as well as pollutant emissions. Calculation methods (e.g. LES/FMDF) aimed at including such effects are computationally demanding and simplified reaction mechanisms that represent the desired chemical features with sufficient accuracy are required. Difficulties are augmented for aviation fuels due to the wide range of fuel components and sufficiently accurate detailed surrogate mechanisms are required for the subsequent derivation of further simplifications under actual operating conditions prior to the implementation into calculation methods for turbulent flows. The present paper addresses the issue of substituted aromatics and outlines a reaction class based route to the derivation of detailed chemical kinetic mechanisms. The example given considers the toluene/l-methyl naphthalene system.

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“…The toluene aromatic ring is an electron withdrawing group which does not stabilize the formed radical that resulted from the H abstraction from the methyl group, as effectively as the bis-allylic radical in CPD. Instead it reacts further, to produce more radicals [37]. The low-temperature oxidation reaction mechanism of toluene is shown in Figure 14.…”

Section: Chemical Nature Of Synergistic Blendingmentioning

confidence: 99%

Evaluation of Anti-Knock Quality of Dicyclopentadiene-Gasoline Blends

Al-Khodaier

Shankar

Waqas

et al. 2017

SAE Technical Paper Series

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Increasing the anti-knock quality of gasoline fuels can enable higher efficiency in spark ignition engines. In this study, the blending anti-knock quality of dicyclopentadiene (DCPD), a by-product of ethylene production from naphtha cracking, with various gasoline fuels is explored. The blends were tested in an ignition quality tester (IQT) and a modified cooperative fuel research (CFR) engine operating under homogenous charge compression ignition (HCCI) and knock limited spark advance (KLSA) conditions. Due to current fuel regulations, ethanol is widely used as a gasoline blending component in many markets. In addition, ethanol is widely used as a fuel and literature verifying its performance. Moreover, because ethanol exhibits synergistic effects, the test results of DCPDgasoline blends were compared to those of ethanol-gasoline blends. The experiments conducted in this work enabled the screening of DCPD auto-ignition characteristics across a range of combustion modes. The synergistic blending nature of DCPD was apparent and appeared to be greater than that of ethanol. The data presented suggests that DCPD has the potential to be a high octane blending component in gasoline; one which can substitute alkylates, isomerates, reformates, and oxygenates. IntroductionCarbon mitigation has motivated the development of downsized spark-ignited light duty engines while simultaneously turbocharging them. The energy requirement from light duty vehicle fleets is expected to decrease by almost 10% from 2014 to 2040 [1], due to engine efficiency gains and increased hybridization. The efficiency of spark ignited engines is connected to the fuel octane index (OI = RON -K*S), where RON is the research octane number, S is the octane sensitivity, and K is an empirical constant that depends on engine operating conditions [2]. Increasing the OI of a fuel would maximize tank-to-wheel carbon reductions [3]. However, refinery processes associated with increasing the fuel's anti-knock quality may have an adverse effect on well-to-tank efficiency and cost, depending on the composition of the blend stocks [4]. The use of renewable cellulosic-derived high octane gasoline blending components, such as ethanol, butanol, furans, or lignin-derived aromatics [5,6,7] are a potential solution to achieving high well-to-wheel efficiency, but significant technical, economical, and environmental challenges are slowing their progress to market.Another possible solution is to optimize the use of petroleum refinery-derived components to increase the anti-knock quality of gasoline. The present gasoline refining process consists of multiple processes -including cracking, alkylation, isomerization, and reformation -to modify the chemical composition of the light and heavy naphtha streams obtained from fractional distillation. The alkylation unit converts low value light compounds, such as isobutane, to higher octane gasoline compounds, mainly C7 and C8 compounds, such as 2,4-dimethylpentane and isooctane. In this unit, sulfuric or hydrofluoric acid...

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Oxidation, ignition and combustion of toluene: Experimental and detailed chemical kinetic modelingElectronic supplementary information (ESI) available: Arrhenius parameters for reactions. See http://www.rsc.org/suppdata/cp/b1/b110282f/

Cited by 155 publications

References 27 publications

Three-stage autoignition of gasoline in an HCCI engine: An experimental and chemical kinetic modeling investigation

Three-stage autoignition of gasoline in an HCCI engine: An experimental and chemical kinetic modeling investigation

Detailed and Simplified Chemical Kinetics of Aviation Fuels and Surrogates

Evaluation of Anti-Knock Quality of Dicyclopentadiene-Gasoline Blends

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