Experimental and kinetic modeling study of pyrolysis and oxidation of n-decane

Zeng, Meirong; Yuan, Wenhao; Wang, Yizun; Zhou, Weixing; Zhang, Youmin; Qi, Fei; Li, Yuyang

doi:10.1016/j.combustflame.2014.01.002

Cited by 99 publications

(56 citation statements)

References 77 publications

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“…This work was a comprehensive experimental and modeling investigation on n-decane, unravelling its pyrolysis and oxidation properties at both low and high pressures. Finally, Jia et al 42 assembled the sub mechanisms of n-decane 39 and nitromethane to simulate the flow reactor for n-decane pyrolysis initiated by nitromethane.…”

mentioning

confidence: 99%

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

et al. 2017

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Exploiting a high temperature chemical reactor, we explored the pyrolysis of helium-seeded n-decane as a surrogate of the n-alkane fraction of Jet Propellant-8 (JP-8) over a temperature range of 1100-1600 K at a pressure of 600 Torr. The nascent products were identified in situ in a supersonic molecular beam via single photon vacuum ultraviolet (VUV) photoionization coupled with a mass spectroscopic analysis of the ions in a reflectron time-of-flight mass spectrometer (ReTOF). Our studies probe, for the first time, the initial reaction products formed in the decomposition of n-decane-including radicals and thermally labile closed-shell species effectively excluding mass growth processes. The present study identified 18 products: molecular hydrogen (H), C2 to C7 1-alkenes [ethylene (CH) to 1-heptene (CH)], C1-C3 radicals [methyl (CH), vinyl (CH), ethyl (CH), propargyl (CH), allyl (CH)], small C1-C3 hydrocarbons [methane (CH), acetylene (CH), allene (CH), methylacetylene (CH)], along with higher-order reaction products [1,3-butadiene (CH), 2-butene (CH)]. On the basis of electronic structure calculations, n-decane decomposes initially by C-C bond cleavage (excluding the terminal C-C bonds) producing a mixture of alkyl radicals from ethyl to octyl. These alkyl radicals are unstable under the experimental conditions and rapidly dissociate by C-C bond β-scission to split ethylene (CH) plus a 1-alkyl radical with the number of carbon atoms reduced by two and 1,4-, 1,5-, 1,6-, or 1,7-H shifts followed by C-C β-scission producing alkenes from propene to 1-octene in combination with smaller 1-alkyl radicals. The higher alkenes become increasingly unstable with rising temperature. When the C-C β-scission continues all the way to the propyl radical (CH), it dissociates producing methyl (CH) plus ethylene (CH). Also, at higher temperatures, hydrogen atoms can abstract hydrogen from CH to yield n-decyl radicals, while methyl (CH) can also abstract hydrogen or recombine with hydrogen to form methane. These n-decyl radicals can decompose via C-C-bond β-scission to C3 to C9 alkenes.

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confidence: 99%

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

et al. 2017

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“…Dooley et al [33] n-decane and iso-octane subsets including H 2 /CO, C 1 -C 6 subsets Darcy et al [31] n-propylbenzene subset Alzueta et al [44] C 2 subset Metcalfe et al [45] C 2 subset Hansen et al [46] C 3 /C 4 subset Colket et al [17,47] C 4 /C 6 subset Wang et al [48] C 4 /C 6 subset Zeng et al [49] C 4 /C 6 subset Ranzi et al [50] n-decane/iso-octane low temperature reactions Yuan et al [51] Monoaromatics (toluene, styrene, phenylacetylene) subset Yuan et al [51], Slavinskaya et al [52], Miyoshi et al [53], Norinaga et al [54], Kousoku et al [55] and Djokic et al [56] PAH up to coronene subset Reactions added for improving C 2 species (acetylene, ethylene, ethane) formation were taken from Alzueta et al [57] and from AramcoMech [45]. For C 3 species (allene, propyne, propene), additional reactions were taken from Hansen et al [46].…”

Section: Mechanisms Subsetsmentioning

confidence: 99%

“…For C 3 species (allene, propyne, propene), additional reactions were taken from Hansen et al [46]. For C 4 /C 6 species (butadienes, butenes, cyclopentadiene, benzene), reactions were taken from Wang et al [48], Zeng et al [49] and Colket et al [47]. In addition to low temperature reactions from Dooley et al [33], some additional n-heptane, iso-ocatne and n-decane low temperature reactions were extracted from the work of Ranzi et al [50].…”

Section: Mechanisms Subsetsmentioning

confidence: 99%

A wide range kinetic modeling study of PAH formation from liquid transportation fuels combustion

Keita

Nicolle

Bakali³

2016

Combustion and Flame

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A wide range kinetic modeling study of PAH formation from liquid transportation fuels combustion. Combustion and Flame, Elsevier, 2016, 174, pp. AbstractA new detailed chemical kinetic mechanism was herein developed to describe accurately the combustion of liquid transportation fuels (gasoline, jet-A1 and diesel fuel) as well as laboratory fuels (single components) over an extended range of equivalence ratios, temperatures, pressures and dilution levels. This mechanism is able to simultaneously reproduce PAH mole fraction profiles, ignition delay times and flame speeds for a variety of fuels. Three surrogate mixtures of n-decane, iso-octane and npropylbenzene in different amounts were formulated to represent the above-mentioned commercial fuels based on their derived cetane numbers and threshold sooting indexes. Based on this mechanism, the impacts of fuel composition (ethylene vs. jet-A1 fuel) and reaction progress (height above the burner) on the respective importance of benzene and naphthalene formation pathways were characterized. In addition to HACA mechanism, naphthalene was found to be formed mainly from phenyl+vinylacetylene and benzyl+propargyl pathways for jet A-1 flames. A path involving dibenzofuran oxidation was also found to play a key role in naphthalene production in jet-A1 flame, highlighting the significant contribution of oxygenated compounds to PAH production.

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“…At present, traditional cracking methods include thermal cracking [7][8] and catalytic cracking [9]. Thermal cracking requires high temperature.…”

Section: Introductionmentioning

confidence: 99%

“…Thermal cracking requires high temperature. For example, the initial cracking temperature of ndecane is approximately 900 K [8]. Catalytic cracking requires expensive catalysts [10] and always brings about catalyst poisoning [11].…”

Section: Introductionmentioning

confidence: 99%

Experimental Study of <em>n</em>-Decane Decomposition with Microsecond Pulsed Discharge Plasma

Song¹,

Jin²,

Jia³

et al. 2017

Preprint

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A highly-integrated experimental system for plasma decomposition of fuels was built. Experiments were conducted and confirmed that macromolecular chain hydrocarbons were cracked by large-gap dielectric barrier discharge under the excitation of a microsecond-pulse power supply. Alkanes and olefins with a C atom number smaller than 10 as well as hydrogen were found in the cracked products of n-decane (n-C10H22). The combination of preheating and plasma decomposition had strong selectivity for olefins. Under strong discharge conditions, micromolecular olefins were found in the products. Moreover, there was a general tendency that micromolecular olefins gradually accounted for higher percentage of products at higher temperature and discharge frequency.

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Experimental and kinetic modeling study of pyrolysis and oxidation of n-decane

Cited by 99 publications

References 77 publications

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

A wide range kinetic modeling study of PAH formation from liquid transportation fuels combustion

Experimental Study of <em>n</em>-Decane Decomposition with Microsecond Pulsed Discharge Plasma

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Experimental and kinetic modeling study of pyrolysis and oxidation of n-decane

Cited by 99 publications

References 77 publications

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22)

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22)

A wide range kinetic modeling study of PAH formation from liquid transportation fuels combustion

Experimental Study of <em>n</em>-Decane Decomposition with Microsecond Pulsed Discharge Plasma

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Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)

Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C₁₀H₂₂)