Mechanism of Soot Formation in Acetylene-Oxygen Mixtures

Frenklach, Michael; Gardiner, W. C.; Stein, Stephen E.; Clary, David W.; Yuan, Tao

doi:10.1080/00102208608923927

Cited by 164 publications

(81 citation statements)

References 29 publications

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“…43,44 Numerical simulations have identified oxidation of small aliphatics as the key point of branching between aromatics growth and aromatics oxidation. 45,46 Thus, oxygen-containing groups might be more favorably formed at low fuel/oxygen ratio for n-hexane and decane combustion compared to toluene combustion. On the basis of the above results, it may be concluded that the ratio between hydrophilic and hydrophobic functional groups and the content of disordered carbon at graphene layer edges and surface graphene layers reflect the chemical properties of soot with respect to its hydrophilicity.…”

Section: Discussionmentioning

confidence: 99%

Influence of Combustion Conditions on Hydrophilic Properties and Microstructure of Flame Soot

Han

Liu

et al. 2012

J. Phys. Chem. A

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Previous studies suggest that structure and reactivity of soot depend on combustion conditions like the fuel/oxygen ratio and nature of fuels. However, the essence of how combustion conditions affect physical and chemical properties of soot is still an open question. In this study, soot samples were prepared by combusting toluene, n-hexane, and decane under controlled conditions, and their hydrophilic properties, morphology, microstructure, content of volatile organic compounds, and functional groups were characterized. The hydrophilicity of n-hexane and decane flame soot increased with decreasing fuel/oxygen ratio, while it almost did not change for toluene flame soot. Fuel/oxygen ratio had little effect on the morphology of aggregates and the graphite crystallite size. The primary particle size and the content of volatile organic compounds on soot decreased with decreasing fuel/oxygen ratio. Less hydrophobic groups (C−H) and more hydrophilic groups (CO) were observed on lean n-hexane and decane flame soot than that on the corresponding rich flame soot. Volatile organic compounds had little effect on the hydrophilicity of soot while the hydrophilicity correlated linearly with the ratio of CO content to C−H content. The hydrophilic functional groups were found to be mainly located at graphene layer edges and on surface graphene layers in soot.

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Section: Discussionmentioning

confidence: 99%

Influence of Combustion Conditions on Hydrophilic Properties and Microstructure of Flame Soot

Han

Liu

et al. 2012

J. Phys. Chem. A

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“…This idea was partly supported by an experiment in which butadienyl formation in a 1,3-butadiene flame was observed. [23] Then, similar mechanisms were also proposed, [24,25,26,27] such as, for instance, the sequence triggered by vinyl (CH2=CH . ) addition to (a) ethyne [C2H3 .…”

Section: =Ch2) Plus Ethynementioning

confidence: 99%

First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study

Maranzana¹,

Indarto²,

Ghigo³

et al. 2013

Combustion and Flame

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“…This idea then supported by Cole et al 8 by showing the formation of butadienyl in 1,3 butadiene flame. Moreover, Frenklach et al 9 proposed the similar mechanism in their mechanism sequence…”

Section: Introductionmentioning

confidence: 99%

Aromatic Formation from Vinyl Radical and Acetylene. A Mechanistic Study

2008

Bulletin of the Korean Chemical Society

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The viability of acetylene addition in each step of aromatic formation initiated by vinyl radical and acetylene also with its competition with structure rearrangement is investigated by determining optimal geometries and barrier and reaction energies using quantum mechanical methods. In principle, the addition reaction has more difficult in term of free energy and enthalpy compared to geometry arrangement. Under combustion conditions, i.e. T = 1200 K, acetylene addition is unfavorable mechanism as the barrier energy values rise much higher than that of geometry arrangement. However, in longer chain hydrocarbon case, e.g. n-CxHx+1 where x ≥ 8, C-C bond rotation is rather difficult and requires high energy to form a ring structure, elongation chain is preferable.

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Mechanism of Soot Formation in Acetylene-Oxygen Mixtures

Cited by 164 publications

References 29 publications

Influence of Combustion Conditions on Hydrophilic Properties and Microstructure of Flame Soot

Influence of Combustion Conditions on Hydrophilic Properties and Microstructure of Flame Soot

First carbon ring closures started by the combustive radical addition of propargyl to butadiyne. A theoretical study

Aromatic Formation from Vinyl Radical and Acetylene. A Mechanistic Study

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