The influence of iso-butene kinetics on the reactivity of di-isobutylene and iso-octane

Lokachari, Nitin; Panigrahy, Snehasish; Kukkadapu, Goutham; Kim, Gihun; Vasu, Subith; Pitz, William J.; Curran, Henry J.

doi:10.1016/j.combustflame.2020.08.007

Cited by 34 publications

(10 citation statements)

References 54 publications

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“…For propene, it can be seen that the detailed and skeletal mechanisms exhibit reasonable prediction of IDT at the studied conditions as a result of the optimization of key reaction rate constants, 20 while the older AramcoMech3.0 mechanism tends to overestimate the IDT, and even no ignition was found with a pressure of 30 bar for the interested low-temperature conditions. The updated detailed NUIGMech1.1 mechanism also better predicts IDT and LFS data for isobutene, as discussed in a previous reference, 22 indicating the necessity to continuously improve the core mechanism.…”

Section: Resultssupporting

confidence: 55%

“…The detailed NUIGMech1.1 mechanism includes 771 species and 3783 reactions to predict the pyrolysis and oxidation of various C 0 –C 4 fuels. ,,,− A combination of skeletal mechanism reduction methods is used to generate minimal skeletal mechanisms for core fuel molecules, including methane, methanol, ethane, ethylene, acetylene, ethanol, propene, propane, allene, propyne, the isomers of butene and butane, 1,3-butadiene, and benzene. These mechanisms are merged to form multipurpose skeletal core kinetic models.…”

Section: Mechanism Reduction Methodsmentioning

confidence: 99%

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Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

et al. 2021

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Core combustion kinetic mechanisms for small C 0 −C 4 fuel molecules are not only of the utmost importance in understanding their individual combustion properties but are also the foundation for the development of kinetic models of real fuels. This brief communication intends to develop efficient skeletal core combustion mechanisms for the oxidation of C 0 −C 3 /C 4 fuels using the recently developed NUIGMech1.1 as the detailed mechanism. A combination of different skeletal mechanism reduction methods is employed to produce two skeletal mechanisms for C 0 −C 3 and C 0 −C 4 fuels, separately. The skeletal mechanisms have been validated by comparing against a wide range of combustion targets, and the maximum error in ignition delay time predictions is less than 10% for all of the targeted fuels. The C 0 −C 3 skeletal mechanism is also employed as the core mechanism in the development of a five-component skeletal mechanism for real gasoline. The developed skeletal mechanisms should represent a valuable resource for mechanism development and kinetic modeling within the combustion community.

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Section: Resultssupporting

confidence: 55%

Section: Mechanism Reduction Methodsmentioning

confidence: 99%

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

et al. 2021

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“…The isobutene (iC 4 H 8 ) chemistry included in NUIGMech1.0 is discussed in detail by Lokachari et al 16 . Isobutene mainly forms resonantly stabilized 2‐methylallyl radicals (iĊ 4 H 7 ) via H‐atom abstraction by methyl radicals and Ḣ atoms.…”

Section: Resultsmentioning

confidence: 99%

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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“…Thus, i Ċ 4 H 7 radicals react with H Ȯ 2 and CH 3 Ȯ 2 radicals thereby converting less reactive radicals to relatively more reactive ȮH and CH 3 Ȯ radicals, promoting reactivity. In addition, the recently updated cyclo-addition channel [65] of alkenyl peroxy radical (iC 4 H 7 Ȯ 2 ) producing CCYCCOOC-t1 from ref. [66] , promotes reactivity, since its decomposition pathways produce reactive species such as CH 2 O, CH 2 CO, H ĊO and ĊH 3 radicals.…”

Section: High-pressure Shock-tube (Nuig)mentioning

confidence: 99%

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

Lokachari

Kukkadapu

Song

et al. 2023

Combustion and Flame

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The influence of iso-butene kinetics on the reactivity of di-isobutylene and iso-octane

Cited by 34 publications

References 54 publications

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

Development of Multipurpose Skeletal Core Combustion Chemical Kinetic Mechanisms

A pyrolysis study of allylic hydrocarbon fuels

A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

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