High temperature pyrolyses of acetylene and diacetylene behind reflected shock waves

Kern, R. D.; Xie, Kexin; Chen, H.; Kiefer, J. H.

doi:10.1016/s0082-0784(06)80243-2

Cited by 19 publications

(15 citation statements)

References 18 publications

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“…The obtained progress in simulations of concentration profiles of C 4 H 2 , H 2 CCCCH, C 6 H 2 and i-C 4 H 5 measured in shock tubes [67][68][69][70] and laminar flames [71][72][73] is shown in Figures 4-6 and Figures S4-1-7 of Supplement-4. At the same time, the Model-2 and final Model match concentrations of C 2 H and main reaction products equally well, showing that the modifications, performed for the PAH precursors, did not disturb the earlier accomplished quality of the fuel decomposition and oxidation process.…”

Section: 1small Pah Precursorsmentioning

confidence: 99%

“…The revision and analysis of the production/consumption of H 2 CCCH, C 4 H 2 , C 4 H 4 and i-C 4 H 5 was carried out on the species profiles measured in shock tubes [67][68][69][70], laminar flames [19,[71][72][73] and flow reactors [31,74,75], Table S3-1, Supplement-3. A summary of the species measured in those experiments is provided in Table 3, showing that the main investigated species are products of acetylene oxidation and pyrolysis.…”

Section: Model-2 Validation and Improvement Of Concentration Profile mentioning

confidence: 99%

“…As we did not find other error analyses, we assigned this uncertainty to all of the experimental concentration profiles from PFR studies [31,74,75], which were measured with the similar methodology and gas chromatography. For the concentration profiles from the shock tube data [67][68][69][70] uncertainty factor of 2 has been assumed. For the laminar flame data [19,[71][72][73] an error of about 30% was assumed based on the empirical rules described in [6].…”

Section: Model-2 Validation and Improvement Of Concentration Profile mentioning

confidence: 99%

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A modelling study of acetylene oxidation and pyrolysis

Slavinskaya

Mirzayeva

Whitside

et al. 2019

Combustion and Flame

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This study initiates the gradual upgrade of the DLR reaction database. The upgrade plan has two main steps: an optimisation of the C 1-C 4 oxidation chemistry and a revision of the polyaromatic hydrocarbon (PAH) formation sub-mechanism based thereupon. The present paper reports the main principles applied to model improvements and results obtained for the acetylene (C 2 H 2) oxidation sub-mechanisms. The principle acetylene oxidation reactions have been revised as well as the detailed chemistry of important intermediates, i.e. methylene, ethynyl, vinylperoxy radical and also diacetylene, vinylacetylene and higher diacetylenes, important for PAH formation. The uncertainty intervals of the studied reactions were statistically evaluated, providing general bounds for the performed modifications to reaction rate coefficients. The first stage of the presented update was performed through revision of the thermochemical data and model optimisation on ignition delay data and laminar flame speed data, since they exhibit lower uncertainty in comparison to species profile data. The final model optimization was obtained through simulations of concentration profiles measured in shock tubes and laminar flames for improvement of the reaction paths and rate coefficients related to acetylene pyrolysis and PAH precursor formation. Approximately 500 data points were analysed. The updated reaction mechanism predicts all simulated experimental data, also not included in the optimisation loop data prom plug flow and jet-stirred reactors, either with good or satisfactory agreement. It was found that the vinylperoxy radical formation and consumption dictate the reaction progress at low temperatures. The performed study clearly determined that acetylene combustion proceeds through the strongly coupled reaction paths of fuel oxidation and PAH precursor formation; the same species are involved in these parallel processes. Therefore, the self-consistent reaction model for acetylene combustion could be obtained only by an optimisation performed on the experimental dataset encompassing both processes.

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Section: 1small Pah Precursorsmentioning

confidence: 99%

Section: Model-2 Validation and Improvement Of Concentration Profile mentioning

confidence: 99%

Section: Model-2 Validation and Improvement Of Concentration Profile mentioning

confidence: 99%

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A modelling study of acetylene oxidation and pyrolysis

Slavinskaya

Mirzayeva

Whitside

et al. 2019

Combustion and Flame

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“…In addition 9 reactions were added from Miller and Melius [10], and two reactions were taken from Frenklach et al [11]. Finally, 10 reactions were taken from Dean [12], 3 reactions were taken from Kern et al [13,14], and one reaction from Tsang and Hampton [15] and Warnatz [16]. The thermodynamic data for the CHEMKIN program were taken from a recent compilation [5] and the cyclopentadiene and derived radicals were taken from a recent study [17].…”

Section: Computationsmentioning

confidence: 99%

Detailed kinetics of cyclopentadiene decomposition studied in a shock tube

Burcat¹,

Dvinyaninov²

1997

Int. J. Chem. Kinet.

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Mixtures of cyclopentadiene diluted with argon were used to investigate its decomposition pattern in a single pulse shock tube. The temperatures ranged from 1080 to 1550 K and pressures behind the shock were between 1.7 -9.6 atm. The cyclopentadiene concentrations ranged from 0.5 to 2%. Gas-chromatographic analysis was used to determine the product distribution. The main products in order of abundance were acetylene, ethylene, methane, allene, propyne, butadiene, propylene, and benzene. The decomposition of cyclopentadiene was simulated with a kinetic scheme containing 44 species and 144 elementary reactions. This was later reduced to only 36 reactions. The ring opening process of the cyclopentadienyl radical was found to be the crucial step in the mechanism.

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“…H 2 + solid graphite is 234 kJ/mol, which is close to the heat release of hydrogen oxidation reaction (242 kJ/mol). However, an extraction of quantitative input of condensation energy for forming the self-sustaining detonation wave in acetylene is hampered by the complex intermediate reactions of various polyatomic hydrocarbons formation during acetylene decomposition [7,8].…”

Section: Introductionmentioning

confidence: 99%