A wide-range experimental and modeling study of oxidation and combustion of n-propylbenzene

Liu, Yue-Xi; Wang, Bing-Yin; Weng, Jian; Yu, Dan; Richter, Sandra; Kick, Thomas; Naumann, Clemens; Braun‐Unkhoff, Marina; Tian, Zhen‐Yu

doi:10.1016/j.combustflame.2017.12.029

Cited by 32 publications

(20 citation statements)

References 37 publications

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“…3, contributes to about 10% consumption of NPB. It maintains the same pathway as observed within the oxidation of pure NPB only [38]. Thus, NPB exhibits to be the main precursor of aromatic intermediates within the RP-3/Jet A-1 surrogate oxidation, with styrene identified as the major intermediate, besides benzene and toluene, within NPB oxidation.…”

Section: Rop and Sensitivity Analysissupporting

confidence: 63%

“…As it is visible from Fig. 9, this behavior is not found in the simulations due to two reasons: (i) In general, the experimental values are very close by, to predict such small differences is quite difficult; and (ii) the sub-mechanism for n-propylbenzene is superiorly optimized than the one for n-dodecane (see Liu et al [38]). So presently the surrogate mechanism predicts n-propylbenzene better than n-dodecane leading to the result that the mechanism cannot reflect the typical structure dependency of the burning velocity.…”

Section: Laminar Flame Speedmentioning

confidence: 94%

“…The experiments were performed in a jet stirred reactor (JSR) used recently in our previous work [38][39][40] at ambient pressure (p = 1 atm) and temperatures ranging between 575 and 1100 K.…”

Section: Mol Fraction Profilesmentioning

confidence: 99%

“…The low-temperature reaction mechanism as used in the present work is based on our recent mechanism which has been developed for describing the oxidation behavior of NPB [38]. The sub model of n-dodecane oxidation was employed from Banerjee's model [21].…”

Section: Modelingmentioning

confidence: 99%

“…In the last years, n-dodecane pyrolysis and oxidation was studied in detail [21][22][23][24][25][26][27] with providing also information on a kinetic model; furthermore, a few theoretical studies [28][29][30][31] were also published. At the same time, NPB was widely investigated in low pressure flame [32], auto-ignition [33][34][35], pyrolysis [36], and oxidation [37,38] experiments.…”

Section: Introductionmentioning

confidence: 99%

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Combustion study of a surrogate jet fuel

Liu

Richter

Naumann

et al. 2019

Combustion and Flame

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The oxidation of a three-component surrogate jet fuel (consisting of n-dodecane 66.2%, n-propylbenzene 15.8% and 1,3,5-trimethylcyclohexane 18.0%, in mol) was studied experimentally and numerically within a wide range of temperature, fuel equivalence ratio, and pressure. Three different experimental setups were exploited, here a jet stirred reactor (JSR), a shock tube, and a laminar burner referring to measured data of species profiles (φ = 2.0, T = 575-1100 K, p = 1 bar), ignition delay times (φ = 1.0, p = 16 atm, T = 700-1500 K), and burning velocities (T= 473 K, p = 1atm, φ = 0.6-2.0). Based on the experimental measurements, an updated detailed chemical-kinetic mechanism involving 401 species and 2838 reactions was developed, for a more detailed understanding of the oxidation and combustion of the surrogate fuel. In addition, quantum chemical methods have been applied for the determination of important initiation reactions by using the Gaussian and ChemRate software. In general, the predictions obtained with the mechanism developed in this work show a reasonable, often good agreement with respect to the measured mol fraction profiles (JSR), ignition delay time data (shock tube), and burning velocities data (flame). A negative temperature coefficient (NTC) behavior was observed in the JSR and shock tube experiments, due to the long-chain alkanes, here n-dodecane. The NTC effect was successfully predicted by the reaction model, with the predictions matching the measurements well. From the JSR experiments, 1-octene, 2-propenylbenzene, and propene were detected by GC and GC-MS as major intermediates within the oxidation of the surrogate. According to rate-of-production analysis

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Section: Rop and Sensitivity Analysissupporting

confidence: 63%

Section: Laminar Flame Speedmentioning

confidence: 94%

Section: Mol Fraction Profilesmentioning

confidence: 99%

Section: Modelingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Combustion study of a surrogate jet fuel

Liu

Richter

Naumann

et al. 2019

Combustion and Flame

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An experimental and modeling study of the oxidation of n‐heptane, ethylbenzene, and n‐butylbenzene in a jet‐stirred reactor at pressures up to 10 bar

Herbinet

Husson

Gall

et al. 2020

Int J of Chemical Kinetics

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In the context of better understanding pollutant formation from internal combustion engines, new experimental speciation data were obtained in a highpressure jet-stirred reactor for the oxidation of three molecules, which are considered in surrogates of diesel fuel, n-heptane, ethylbenzene, and n-butylbenzene. These experiments were performed at pressures up to 10 bar, at temperatures ranging from 500 to 1 100 K, and for a residence time of 2 s. Based on results previously obtained close to the atmospheric pressure for the same molecules, the pressure effect on fuel conversion and product selectivity was discussed. In addition, for the three fuels, the experimental temperature dependence of species mole fractions was compared with simulations using recent literature models with generally a good agreement. For n-heptane, the obtained experimental data, at 10 bar for stoichiometric mixtures, included the temperature dependence of the mole fractions of the reactants and those of 21 products. Interestingly, the formation of species previously identified as C 7 diones was found significantly enhanced at 10 bar compared with lower pressures. The oxidation of ethyl-and n-butylbenzenes was investigated at 10 bar for equivalence ratios of 0.5, 1, and 2. The obtained experimental data included the temperature dependence of the mole fractions of the reactants and those of 13 products for the C 8 fuels and of 19 products for the C 10 one. For ethylbenzene under stoichiometric conditions, the pressure dependence (from 1 to 10 bar) of species mole fraction was also recorded and compared with simulations with more deviations obtained than for temperature dependence. For both aromatic reactants, a flow rate analysis was used to discuss the main pressure influence on product selectivities.

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Oxidation chemistry of four C9H12 isomeric transportation fuels: Experimental and modeling studies

Liu

Tian

2019

Combustion and Flame

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A wide-range experimental and modeling study of oxidation and combustion of n-propylbenzene

Cited by 32 publications

References 37 publications

Combustion study of a surrogate jet fuel

Combustion study of a surrogate jet fuel

An experimental and modeling study of the oxidation of n‐heptane, ethylbenzene, and n‐butylbenzene in a jet‐stirred reactor at pressures up to 10 bar

Oxidation chemistry of four C9H12 isomeric transportation fuels: Experimental and modeling studies

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