An experimental and modeling study of shock tube and rapid compression machine ignition of n-butylbenzene/air mixtures

Nakamura, Hisashi; Darcy, Daniel; Mehl, Marco; Tobin, Colin J.; Metcalfe, Wayne K.; Pitz, William J.; Westbrook, Charles K.; Curran, Henry J.

doi:10.1016/j.combustflame.2013.08.002

Cited by 124 publications

(87 citation statements)

References 48 publications

(61 reference statements)

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“…Moreover, the presence of the phenyl ring exerts only a slight difference, seen by comparing the estimated kinetic parameters for alkyl benzenes with the analogous values of alkanes. At 773 K, Scott and Walker [20] found that the reaction of toluene + HO 2 ) and ethylbenzene (± 1.04 × 10 -16 cm 3 ), our calculated rate constants for the two systems are in satisfactory agreements with the analogous experimental measurements. Scott and Walker [20] found that the rate constant for the reaction of HO 2 with ethylbenzene exceeds that of toluene by a factor of 3.0, while our corresponding prediction amounts to a factor of 4.3.…”

Section: Abstraction Of Propyl H Atom By Ho 2 Radicalssupporting

confidence: 77%

“…Thus, congeners of alkyl aromatics may serve as surrogates replicating intrinsic chemical and physical properties of real fuels [1,2]. In particular, n-propylbenzene (nPB) embodies well the properties of a class of alkyl benzenes in jet and diesel fuels [3,4].…”

Section: Introductionmentioning

confidence: 99%

“…In reference to thermal decomposition and pyrolysis of nPB, Robinson and Lindstedt reported theoretically-derived rate constants for abstraction of an H atom from the propyl side chain in nPB, by H and CH 3 radicals [14]. Darcy et al [4] predicted the oxidation mechanism of nPB at low temperature to be greatly influenced by the reaction sequence: RH + HO 2 → R + H 2 O 2 , H 2 O 2 + M → 2OH + M. The authors have shown that at 1000 K, HO 2 and benzyl radicals govern the overall oxidation reactivity of nPB. This reaction sequence provides a corridor for the conversion of the relatively unreactive HO 2 radicals into the chain propagating radicals of OH [15,16].…”

Section: Introductionmentioning

confidence: 99%

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Reactions of HO2 with n-propylbenzene and its phenylpropyl radicals

Altarawneh

Dlugogorski

2015

Combustion and Flame

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Abstraction of an H atom from the propyl side chain by hydroperoxyl radicals (HO 2 ) constitutes a central reaction in the low-temperature oxidation of n-propylbenzene (nPB).Herein, we calculate reaction rate constants for H abstraction from primary, secondary and benzylic sites in nPB. Rate of abstraction of a benzylic H atom dominates that of a secondary H atom with negligible abstraction of the primary H atom at T ≥ 600 K. We present the reaction enthalpies for 1-phenyl-1-propyl (R1), 1-phenyl-2-propyl (R2) and 1-phenyl-3-propyl (R3) radicals, and compare the computed reaction rate constants and bond dissociation enthalpies with analogous scarce literature values. Addition of HO 2 radicals to radical sites in R1, R2 and R3 proceeds in a highly exothermic process and results in the formation of HO 2 -phenylpropyl adducts. Mapped potential energy surfaces illustrate all plausible exit channels of the three HO 2 -phenylpropyl adducts. Master equation calculations for the three phenylpropyl + HO 2 reactions indicate that direct O-OH bond fission and water elimination control the fate of the adducts leading to the formation of ketonic-type structures. Results from this study should be useful to update kinetic models for the low-temperature oxidation of alkylbenzenes in general.

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Section: Abstraction Of Propyl H Atom By Ho 2 Radicalssupporting

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Reactions of HO2 with n-propylbenzene and its phenylpropyl radicals

Altarawneh

Dlugogorski

2015

Combustion and Flame

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“…Ignition delay times were measured at high-temperature using a high-pressure shock tube, details of which can be found in previous publications [12,13]. Briefly, the shock tube is 8.7 m long and 63.5 mm in the internal diameter.…”

Section: Shock Tubementioning

confidence: 99%

An experimental and modeling study of diethyl carbonate oxidation

Nakamura

Curran

Córdoba

et al. 2015

Combustion and Flame

Self Cite

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Diethyl carbonate (DEC) is an attractive biofuel that can be used to displace petroleum-derived diesel fuel, thereby reducing CO 2 and particulate emissions from diesel engines. A better understanding of DEC combustion characteristics is needed to facilitate its use in internal combustion engines. Towards this goal, ignition delay times for DEC were measured at conditions relevant to internal combustion engines using a rapid compression machine (RCM) and a shock tube. The experimental conditions investigated covered a wide range of temperatures (660-1300 K), a pressure of 30 bar, and equivalence ratios of 0.5, 1.0 and 2.0 in air.To provide further understanding of the intermediates formed in DEC oxidation, species concentrations were measured in a jet-stirred reactor at 10 atm over a temperature range of 500-1200 K and at equivalence ratios of 0.5, 1.0 and 2.0. These experimental measurements were used to aid the development and validation of a chemical kinetic model for DEC.The experimental results for ignition in the RCM showed near negative temperature coefficient (NTC) behavior. Six-membered alkylperoxy radical (R 2 ) isomerizations are conventionally thought to initiate low-temperature branching reactions responsible for NTC behavior, but DEC has no such possible 6-and 7-membered ring isomerizations. However, its molecular structure allows for 5-, 8-and 9-membered ring R 2 isomerizations. To provide accurate rate constants for these ring structures, ab initio computations for R 2 QOOH isomerization reactions were performed. These new R 2 isomerization rate constants have been implemented in a chemical kinetic model for DEC oxidation. The model simulations have been compared with ignition delay times measured in the RCM near the NTC region. Results of the 3 simulation were also compared with experimental results for ignition in the high-temperature region and for species concentrations in the jet-stirred reactor. Chemical kinetic insights into the oxidation of DEC were made using these experimental and modeling results.

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“…That is the reason why the auto-ignition of several fuels has to be studied under diluted environments with high EGR rates. These kind of studies are not typically carried out in single-cylinder engines but in facilities such as rapid compression machines, shock tubes or combustion vessels [9][10][11][12][13]. The lack of enough exhaust gas flux in these machines and their way of operation require working with synthetic EGR.…”

Section: Introductionmentioning

confidence: 99%

Design of synthetic EGR and simulation study of the effect of simplified formulations on the ignition delay of isooctane and n-heptane

Desantes

López

Molina

et al. 2015

Energy Conversion and Management

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A method to create synthetic mixtures that simulate the Exhaust Gas Recirculation (EGR) of an internal combustion engine, using O 2 , N 2 , CO 2 , H 2 O and Ar, has been designed. Different simplifications of this synthetic EGR error increases with temperature and decreases with pressure, equivalence ratio and oxygen mass fraction. Finally, the limit oxygen mass fractions for the use of each simplification have been obtained. Based on these results, it can be concluded that the only gas that can be obviated to keep the error in ignition delay under 1% is Ar.

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An experimental and modeling study of shock tube and rapid compression machine ignition of n-butylbenzene/air mixtures

Cited by 124 publications

References 48 publications

Reactions of HO2 with n-propylbenzene and its phenylpropyl radicals

Reactions of HO2 with n-propylbenzene and its phenylpropyl radicals

An experimental and modeling study of diethyl carbonate oxidation

Design of synthetic EGR and simulation study of the effect of simplified formulations on the ignition delay of isooctane and n-heptane

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