Structure of an n-heptane/toluene flame: Molecular beam mass spectrometry and computer simulation investigations

Knyazkov, D. A.; Slavinskaya, Nadezda; Dmitriev, Alexander; Шмаков, А. Г.; Коробейничев, О. П.; Riedel, Uwe

doi:10.1134/s0010508216020039

Cited by 21 publications

(13 citation statements)

References 32 publications

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“…The reaction mechanism is a database of elementary reactions which describes the path from An in-house reaction mechanism of n-dodecane [73] has been updated in this work to include reactions of n-hexane and n-nonane conversion. The sub-mechanism of both of these species includes the fuel C 6 H 14 , C 9 H 20 as well as radicals formed such as C 9 H 19 , C 9 H 17 , C 8 H 17 , olefin C 9 H 18 , and the species for low temperature peroxy chemistry.…”

Section: Reaction Mechanismmentioning

confidence: 99%

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Kathrotia

Oßwald

Köhler

et al. 2018

Combustion and Flame

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As a consequence a detailed in-house reaction model, which was already extensively validated against global combustion characteristics, has been tested against the measured speciation data. The model succeeds in reproducing all the measured species and is in good agreement with the measurements. This study identifies the major paths during the oxidation of all three fuels studied and provides valuable database and insight into the product spectrum and prediction of soot precursors.

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Section: Reaction Mechanismmentioning

confidence: 99%

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Kathrotia

Oßwald

Köhler

et al. 2018

Combustion and Flame

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“…Morgan et al showed a reasonably good agreement between high toluene concentration surrogates and the reference gasoline in a HCCI engine. However, experience with such surrogates in the LUPOE-2D and the knowledge that toluene combustion can rapidly form multiple soot precursors − dictate that these surrogates would lead to an increased propensity for soot formation and therefore cyclic variability. A large degree of cyclic variability can be observed for such surrogates in an SI engine in the study of Kalghatgi et al Therefore, for a surrogate to accurately represent the cyclic variability of gasoline, the aromatic content of the gasoline should be considered as an important target during for surrogate formulation.…”

Section: Resultsmentioning

confidence: 99%

Influence of Iso-Butanol Blending with a Reference Gasoline and Its Surrogate on Spark-Ignition Engine Performance

Michelbach

Tomlin

2021

Energy Fuels

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This study investigated the ability of a five-component gasoline surrogate (iso-octane, toluene, n-heptane, 1-hexene, and ethanol) to replicate the combustion and knocking behavior of a reference gasoline (PR5801 – RON 95.4, MON 86.6), under pressure boosted spark-ignition engine conditions at various levels of blending with iso-butanol. The ability of the neat surrogate was first evaluated for stoichiometric air/fuel mixtures, at an intake temperature and pressure of 320 K and 1.6 bar, respectively, and an end of compression pressure of 30 bar, over a range of spark discharge timings. Throughout this regime, the surrogate was found to produce a good representation of the gasoline, particularly in terms of mean engine cycle properties, knock onsets, and knock intensities. This high degree of similarity between the surrogate and gasoline has also seen previous rapid compression machine work, at comparable end-gas temperatures (Int. J. Chem. Kinet.202153787808). However, significant differences were observed between the cyclic variability of surrogate and gasoline results, which was attributed to compositional differences between the two fuels. This study also investigated the impact of iso-butanol blending (at ratios of 5–70% iso-butanol by volume) on the performance of the gasoline at knocking and nonknocking conditions, as well as the ability of the surrogate to replicate the observed blending behavior, at the same experimental conditions. In general, increasing the iso-butanol volume was shown to decrease the knocking propensity of the fuel, except for a nonlinear crossover behavior witnessed for 5% and 10% iso-butanol blends, wherein the 5% blend became less reactive than the 10% blend due to the heavy suppression of NTC behavior in the 10% blend. Even at such low concentrations, iso-butanol appears to act as a strong radical sink, as identified by brute-force sensitivity analysis of predicted knock onsets. This is consistent with the findings of the aforementioned rapid compression machine study. Blends of 20–50% iso-butanol were found to be optimal for use in SI engines, providing considerable antiknock benefits and comparable indicated power to gasoline, with blends of 20–30% being the most viable due to the lower quantities of biofuel required. Under blending with iso-butanol, the surrogate continued to perform well, but blends were observably less reactive than the corresponding gasoline blends at spark advance timings <8 °CA before top dead center. The consistency found between trends within the literature sourced rapid compression machine measurements, and engine data presented in this study highlight the proficiency of fundamental measurements in predicting combustion behavior within an engine at similar thermodynamic conditions.

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“…The temperature profile is a necessary boundary condition for the flame structure simulation, so that the temperature profiles were measured in the presence of the probe in order to consider the thermal and aerodynamic perturbations of the flame by the probe. This approach of taking probe perturbations into account proved to be effective and was described in previous papers. ,, …”

Section: Methodsmentioning

confidence: 91%

Effect of Addition of Methyl Hexanoate and Ethyl Pentanoate on the Structure of Premixed n-Heptane/Toluene/O₂/Ar Flame

et al. 2019

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The effect of adding isomeric esters ethyl pentanoate (EPe) and methyl hexanoate (MHe) to a model diesel fuel on the chemical structure of its flame has been investigated. A 7/3 (vol) n-heptane/toluene mixture was used as a model diesel fuel. The concentration of EPe or MHe additives to the n-heptane/toluene mixture was 50 vol %. The studied flames were stabilized over a flat burner at a pressure of 1 atm. The structures of three rich (φ = 1.6) flames of n-heptane/toluene/O2/Ar, MHe/n-heptane/toluene/O2/Ar, and EPe/n-heptane/toluene/O2/Ar mixtures were studied. The flame structure data were obtained using the method of molecular beam mass spectrometry (MBMS) with soft electron-impact ionization, gas chromatography–mass spectrometry (GCMS), and microthermocouples. In the flames studied, concentration profiles of more than 30 species were identified and measured, and, in particular, peak concentrations of heavy polycyclic aromatic compounds, the main soot precursors, were measured at a pressure of 1 atm for the first time by MBMS and GCMS techniques. The structures of the n-heptane/toluene and MHe/n-heptane/toluene flames were modeled using published chemical-kinetic mechanisms. For the EPe/n-heptane/toluene mixture, such a mechanism was first developed in this work. Comparison of the experimental and calculated species concentration profiles shows that they are mostly in satisfactory agreement. The key reactions involved in the formation of soot precursors were determined by analyzing the chemical-kinetic mechanisms of oxidation of the investigated fuel blends. The results of the study demonstrate that the applied mechanisms need to be considerably modified to provide an adequate description of the formation and consumption of heavy polycyclic aromatic hydrocarbons.

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Structure of an n-heptane/toluene flame: Molecular beam mass spectrometry and computer simulation investigations

Cited by 21 publications

References 32 publications

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Influence of Iso-Butanol Blending with a Reference Gasoline and Its Surrogate on Spark-Ignition Engine Performance

Effect of Addition of Methyl Hexanoate and Ethyl Pentanoate on the Structure of Premixed n-Heptane/Toluene/O₂/Ar Flame

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Structure of an n-heptane/toluene flame: Molecular beam mass spectrometry and computer simulation investigations

Cited by 21 publications

References 32 publications

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Influence of Iso-Butanol Blending with a Reference Gasoline and Its Surrogate on Spark-Ignition Engine Performance

Effect of Addition of Methyl Hexanoate and Ethyl Pentanoate on the Structure of Premixed n-Heptane/Toluene/O2/Ar Flame

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Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Experimental and mechanistic investigation of benzene formation during atmospheric pressure flow reactor oxidation of n-hexane, n-nonane, and n-dodecane below 1200 K

Effect of Addition of Methyl Hexanoate and Ethyl Pentanoate on the Structure of Premixed n-Heptane/Toluene/O₂/Ar Flame