Thermal decomposition of propyne and allene in shock waves

Hidaka, Yoshiaki; Nakamura, Takuji; Miyauchi, Arata; Shiraishi, Toshihiko; Kawano, Hiroyuki

doi:10.1002/kin.550210805

Cited by 143 publications

(147 citation statements)

References 25 publications

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“…at temperatures in the range of 1200-2000 K, thus in quantitative agreement with the experimental values of both Hidaka et al [88,89] and Wu and Kern. [87] The rate constant calculations for dissociation processes showed that the only significant products in this temperature range are C 3 H 3 radicals plus atomic hydrogen; the total rate coefficient for the molecular hydrogen elimination is typically about three orders of magnitude (or more) smaller than that for carbon-hydrogen bond fission.…”

supporting

confidence: 89%

Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)

Kaiser

Mebel

2008

ChemPhysChem

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During the last decade, experimental and theoretical studies on the unimolecular decomposition of cumulenes (H(2)C(n)H(2)) from propadiene (H(2)CCCH(2)) to hexapentaene (H(2)CCCCCCH(2)) have received considerable attention due to the importance of these carbon-bearing molecules in combustion flames, chemical vapor deposition processes, atmospheric chemistry, and the chemistry of the interstellar medium. Cumulenes and their substituted counterparts also have significant technical potential as elements for molecular machines (nanomechanics), molecular wires (nano-electronics), nonlinear optics, and molecular sensors. In this review, we present a systematic overview of the stability, formation, and unimolecular decomposition of chemically, photo-chemically, and thermally activated small to medium-sized cumulenes in extreme environments. By concentrating on reactions under gas phase thermal conditions (pyrolysis) and on molecular beam experiments conducted under single-collision conditions (crossed beam and photodissociation studies), a comprehensive picture on the unimolecular decomposition dynamics of cumulenes transpires.

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supporting

confidence: 89%

Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)

Kaiser

Mebel

2008

ChemPhysChem

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“…To improve our modeling of the formation of acetylene, we have considered the addition of H-atoms to propyne to give acetylene and methyl radicals (reaction 26) in a single step with the rate constant proposed by Hidaka et al [27]. A second channel giving acroleine and H-atoms has been considered for the addition of OH radicals to propyne (reaction 31).…”

Section: Table Imentioning

confidence: 99%

“…g : Rate constant at low pressure limit deduced from the rate constant at low pressure limit proposed by Marinov et al [4] for reaction (27) and from the ratio between the rate constants at high pressure limit of reactions (27) and (28). h : Rate constant of this addition taken equal to that of reaction (30) i : Rate constant estimated as that of the similar reaction in the case of acetylene [20]. j : Rate constant estimated as that of the similar reaction in the case of propene as proposed by Tsang [37].…”

Section: Reactions Of Ac3h4 (Ch2=c=ch2 Allene)mentioning

confidence: 99%

Rich methane premixed laminar flames doped with light unsaturated hydrocarbonsI. Allene and propyne

Gueniche

Glaude

Dayma

et al. 2006

Combustion and Flame

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The structure of three laminar premixed rich flames have been investigated: a pure methane flame and two methane flames doped by allene and propyne, respectively. The gases of the three flames contain 20.9% (molar) of methane and 33.4 % of oxygen corresponding to an equivalent ratio of 1.25 for the pure methane flame. In both doped flames, 2.49 % of C 3 H 4 was added, corresponding to a ratio C 3 H 4 / CH 4 of 12 % and an equivalent ratio of 1.55. The three flames have been stabilized on a burner at a pressure of 6.7 kPa using argon as dilutant, with a gas velocity at the burner of 36 cm/s at 333 K. The concentration profiles of stable species were measured by gas chromatography after sampling with a quartz microprobe. Quantified species included carbon monoxide and dioxide, methane, oxygen, hydrogen, ethane, ethylene, acetylene, propyne, allene, propene, propane, 1,2-butadiene, 1,3-butadiene, 1-butene, iso-butene, 1-butyne, vinylacetylene and benzene. The temperature was measured using a thermocouple in PtRh (6%)-PtRh (30%) settled inside the enclosure and ranged from 700K close to the burner up to 1850K. In order to model these new results, some improvements have been made to a mechanism previously developed in our laboratory for the reactions of C 3 -C 4 unsaturated hydrocarbons. The main reaction pathways of consumption of allene and propyne and of formation of C 6 aromatic species have been derived from flow rate analyses.Keywords : Premixed laminar flame, methane, allene, propyne, modeling. 3 INTRODUCTIONSoots and polyaromatic hydrocarbons (PAH), which are present in the exhaust gas of diesel engine, represent a high part of the urban pollution. Many efforts have then been focused on reducing the emissions of these compounds. The formation of soot precursors and PAH in combustion involves small unsaturated hydrocarbons, the chemistry of which is still very uncertain. Different reaction pathways have been proposed for the formation and the oxidation of the first aromatic compounds, involving the reactions of C 2 (acetylene), C 3 or C 4 unsaturated species [1][2][3][4][5].As the determinant role of propargyl radicals in forming benzene, the first aromatic ring, is now well accepted, it is important to better understand their reactions. With that purpose, the oxidation of allene (propadiene) and propyne has been already studied in several oxidation conditions: shock tubes [6][7][8], flow reactor [9,10], jet-stirred reactor [7,11] and premixed flames [10,11]. Previous works in flames include studies of the influence of the addition of allene on The purpose of the present paper is to experimentally investigate the structures of two premixed laminar methane flames containing propadiene and propyne, respectively, and to compare them with that of a pure methane flame containing the same mole fractions of methane and oxygen. The use of a methane flame will allow us to have a reactive mixture rich in methyl radicals and to be more representative of combustion mixtures containing larger hydrocarbons than hydrogen or ...

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“…According to Hidaka et al [63,64], an effective reaction time (t e ) was defined as the time between the heating of the mixture by the reflected shock wave and the time at which the reflected shock pressure had fallen by 20%. Assuming the adiabatic expansion of a non-reactive mixture, the temperature drops by ≈ 8.5% from its initial value at t e .…”

Section: Pyrolysismentioning

confidence: 99%

“…The pyrolysis experiments of propanal, n-butanal and n-pentanal were performed in a single-pulse magic-hole type shock tube (SPST) (Hidaka et al [62][63][64][65]). The experimental conditions studied are summarized in Table 2.…”

Section: Pyrolysismentioning

confidence: 99%

An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

Pelucchi

Somers

Yasunaga

et al. 2015

Combustion and Flame

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Thermal decomposition of propyne and allene in shock waves

Cited by 143 publications

References 25 publications

Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)

Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)

Rich methane premixed laminar flames doped with light unsaturated hydrocarbonsI. Allene and propyne

An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

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Thermal decomposition of propyne and allene in shock waves

Cited by 143 publications

References 25 publications

Chemistry of Energetically Activated Cumulenes—From Allene (H2CCCH2) to Hexapentaene (H2CCCCCCH2)

Chemistry of Energetically Activated Cumulenes—From Allene (H2CCCH2) to Hexapentaene (H2CCCCCCH2)

Rich methane premixed laminar flames doped with light unsaturated hydrocarbonsI. Allene and propyne

An experimental and kinetic modeling study of the pyrolysis and oxidation of n-C3C5 aldehydes in shock tubes

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Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)

Chemistry of Energetically Activated Cumulenes—From Allene (H₂CCCH₂) to Hexapentaene (H₂CCCCCCH₂)