A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

Nagaraja, Shashank S.; Liang, Jinhu; Dong, Shijun; Panigrahy, Snehasish; Sahu, Amrit Bikram; Kukkadapu, Goutham; Wagnon, Scott W.; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2020.06.021

Cited by 67 publications

(41 citation statements)

References 43 publications

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“…Propene (C 3 H 6 ) experimental results are taken from our earlier study, 15 and these data are simulated using NUIGMech1.0 (Figure 8). Methane, ethylene, acetylene, allene, and propyne are the major products formed.…”

Section: Propenementioning

confidence: 99%

“…13 After the initial validation, this setup is used to study the pyrolysis of trans-2-butene and 2-methyl-2-butene (2M2B) among other fuels. A newly developed mechanism, NUIGMech1.0, [14][15][16] is used to simulate the pyrolysis experiments. The mechanism is also provided as supplementary material (SM).…”

Section: Introductionmentioning

confidence: 99%

“…22 In another study, we performed an experimental pyrolysis study of 1alkenes which included propene. 15 Wang et al 23 investigated isobutene pyrolysis using a tubular flow reactor at an absolute pressure of ∼0.82 atm over a temperature range of 883-1133 K with residence times ranging from ∼0.5 to ∼2.4 s. Bradley and West 24 studied the thermal decomposition of isobutene in a SPST over the temperature range 1055-1325 K. Santhanam et al 25 observed dissociation, vibrational relaxation, and unimolecular incubation in shock waves in isobutene with the laser schlieren technique at 900-2300 K, and at post incident shock pressures in the range 7-400 Torr. Pyrolysis and oxidation of isobutene were studied by Yasunaga et al 13 behind reflected shock waves over the temperature range 1000-1800 K at total pressures between 1.0 and 2.7 atm.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, Davis et al.performed pyrolysis studies on propene in a flow reactor 22 . In another study, we performed an experimental pyrolysis study of 1‐alkenes which included propene 15 . Wang et al 23 .…”

Section: Introductionmentioning

confidence: 99%

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A pyrolysis study of allylic hydrocarbon fuels

Nagaraja

Kukkadapu

Panigrahy

et al. 2020

Int J of Chemical Kinetics

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The pyrolysis of selected C 3-C 5 allylic hydrocarbons has been studied using a single-pulse shock tube. A new single-pulse shock tube has been designed and constructed by recommissioning an existing conventional shock tube. This facility enables the investigation of high-temperature chemical kinetics with an emphasis on combustion chemistry. The modifications performed on the existing shock tube are described, and the details of the sampling system to analyze the species concentration using a gas chromatography-mass spectrometry-flame ionization detection (GC-MS with a flame ionization detector) system are also provided. This facility is characterized and validated by performing cyclohexene pyrolysis experiments. Furthermore, the performance of the shock tube is demonstrated by reproducing previous literature measurements on the pyrolysis of isobutene. Postvalidation, this setup is used to study the pyrolysis of trans-2butene and 2-methyl-2-butene (2M2B). A newly developed mechanism, NUIG-Mech1.0, is used to simulate the experimental data of propene, isobutene, 2butene, and 2M2B, allylic hydrocarbon fuels. A description using two different kinetic simulation approaches is provided using our isobutene experiments as a reference. We found no significant differences between the two methods. Additionally, the contribution of different reaction classes on fuel consumption is detailed and the influence of geometry on fuel consumption and first aromatic ring: benzene is discussed.

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Section: Propenementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A pyrolysis study of allylic hydrocarbon fuels

Nagaraja

Kukkadapu

Panigrahy

et al. 2020

Int J of Chemical Kinetics

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“…Nagaraja et al 32 performed a single-pulse shock-tube study on the pyrolysis of 2% C 2 –C 6 1-alkenes at 2 bar in the temperature range 900–1800 K, with reactant intermediate and product species obtained and quantified using gas chromatography–mass spectrometry analysis.…”

Section: Introductionmentioning

confidence: 99%

Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C₂–C₄ Alkenes

et al. 2021

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The present study complements our previous studies of the reactions of hydrogen atoms with C 5 alkene species including 1- and 2-pentene and the branched isomers (2-methyl-1-butene, 2-methyl-2-butene, and 3-methyl-1-butene), by studying the reactions of hydrogen atoms with C 2 –C 4 alkenes (ethylene, propene, 1- and 2-butene, and isobutene). The aim of the current work is to develop a hierarchical set of rate constants for Ḣ atom addition reactions to C 2 –C 5 alkenes, both linear and branched, which can be used in the development of chemical kinetic models. High-pressure limiting and pressure-dependent rate constants are calculated using the Rice–Ramsperger–Kassel–Marcus (RRKM) theory and a one-dimensional master equation (ME). Rate constant recommendations for Ḣ atom addition and abstraction reactions in addition to alkyl radical decomposition reactions are also proposed and provide a useful tool for use in mechanisms of larger alkenes for which calculations do not exist. Additionally, validation of our theoretical results with single-pulse shock-tube pyrolysis experiments is carried out. An improvement in species mole fraction predictions for alkene pyrolysis is observed, showing the relevance of the present study.

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Experimental and kinetic modeling study of C5 cyclic hydrocarbons pyrolysis at elevated pressures: Effect of unsaturation on the reactivity and PAH formation

Wang,

Sun,

Zhou

et al. 2024

Chemical Engineering Journal

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A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

Cited by 67 publications

References 43 publications

A pyrolysis study of allylic hydrocarbon fuels

A pyrolysis study of allylic hydrocarbon fuels

Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C₂–C₄ Alkenes

Experimental and kinetic modeling study of C5 cyclic hydrocarbons pyrolysis at elevated pressures: Effect of unsaturation on the reactivity and PAH formation

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A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

Cited by 67 publications

References 43 publications

A pyrolysis study of allylic hydrocarbon fuels

A pyrolysis study of allylic hydrocarbon fuels

Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C2–C4 Alkenes

Experimental and kinetic modeling study of C5 cyclic hydrocarbons pyrolysis at elevated pressures: Effect of unsaturation on the reactivity and PAH formation

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Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C₂–C₄ Alkenes