A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne

Panigrahy, Snehasish; Liang, Jinhu; Nagaraja, Shashank S.; Zuo, Zhiyuan; Kim, Gihun; Dong, Shijun; Kukkadapu, Goutham; Pitz, William J.; Vasu, Subith; Curran, Henry J.

doi:10.1016/j.proci.2020.06.320

Cited by 42 publications

(18 citation statements)

References 28 publications

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“…For the improvements, new experimental data for ignition delay times (IDTs), pyrolysis speciation profiles and laminar flame speed measurements were carried out in NUIG for validating the pyrolytic and combustion characteristics of the new propyne and allene sub-mechanisms across a wide range of operating conditions. The validation [49] shows significant improvements in the predictions of IDTs, fuel pyrolysis and laminar flame speeds for propyne and allene. The improvements in fuel reactivity predictions in the new propyne and allene sub-mechanisms are due to the inclusion of the propyne + HȮ2 reaction class along with ȮH radical addition to the triple bonds on propyne and their subsequent reactions [49].…”

Section: C3 Detailed Sub-mechanismmentioning

confidence: 93%

“…The validation [49] shows significant improvements in the predictions of IDTs, fuel pyrolysis and laminar flame speeds for propyne and allene. The improvements in fuel reactivity predictions in the new propyne and allene sub-mechanisms are due to the inclusion of the propyne + HȮ2 reaction class along with ȮH radical addition to the triple bonds on propyne and their subsequent reactions [49]. Through sensitivity and flux analyses, C3H4-p + HȮ2 and C3H4-p + ȮH addition reactions are found to be very important for propyne oxidation, particularly at low-to intermediate-temperature and high-pressure (≥ 10 bar) conditions.…”

Section: C3 Detailed Sub-mechanismmentioning

confidence: 93%

“…In 2020, National University of Ireland Galway developed the NUIG-Mech 1.0 mechanism [49], in which the H2/O2/CO/C1-C3 detailed sub-mechanisms include all the new characteristics described above, also some advancements were made on the oxidation of C3H6 and pyrolysis of C2H4. The advancements will be validated in Section 3.…”

Section: C3 Detailed Sub-mechanismmentioning

confidence: 99%

“…From Figure 8, it is seen that compared to the experimental data the present advanced H2/O2/CO/C1-C3 detailed submechanisms have a much better performance than the existing AramcoMech3.0 mechanism in terms of the prediction of mole fractions of ethylene and acetylene during the pyrolysis of ethylene. Figure 9 shows the ignition delay time measurements provided by NUI-Galway and modeling results from the new mechanism of this work for propyne/'air' (O2 and N2/Ar) [49] mixtures at pressures of 30 atm and 10 atm for (a) and (b), respectively. The low and high temperature data are from rapid compression machine and high-pressure shock tube experiments, respectively.…”

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confidence: 99%

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Development of a 5-component gasoline surrogate model using recent advancements in the detailed H2/O2/CO/C1-C3 mechanism for decoupling methodology

Yang

Wang

Curran

2021

Fuel

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In the present work, a 5-component gasoline surrogate chemical kinetic mechanism has been developed and validated. The first novelty of this mechanism is that a recently advanced H2/O2/CO/C1 detailed sub-mechanism is adopted for accurately predicting the laminar flame speeds over a wide range of operating conditions and a recently advanced C2-C3 detailed sub-mechanism is used due to its potential benefits on accurate flame propagation simulation in order to overcome the drawbacks in the original decoupling methodology. The second novelty of this mechanism is that the sub-mechanisms of propyne and allene which are important for soot formation from non-aromatics have been improved significantly. For each of the five gasoline surrogate components (iso-octane, n-heptane, iso-hexane, 1-hexene, and toluene) a skeletal submechanism, which determines the simulation of ignition delay times, is constructed for species C4-Cn. The five skeletal sub-mechanisms are coupled with the new C2-C3 and H2/O2/CO/C1 detailed sub-mechanisms. Together with a reduced NOx (oxides of nitrogen) sub-mechanism, the 5-component gasoline surrogate chemical kinetic mechanism has 214 species and 1233 reactions, which are feasible currently for CFD simulation of gasoline engine combustion, emissions, and knock. The new H2/O2/CO/C1 and C2-C3 detailed sub-mechanisms were 2 validated with selected experimental data of ignition delay times, laminar flame speeds, and important species profiles in the literature. The reaction rate constants of the five skeletal sub-mechanisms were optimized in this work to match available experimental data of either pure fuels or fuel blends, including real gasoline fuels. The validation results show that the prediction accuracy of the 5-component gasoline surrogate chemical kinetic mechanism of the present work can be less than 5% for various fuel blends under a pressure range of 1.0~80.0 bar, a temperature range of 300~1260 K, and an equivalence ratio range of 0.5~2.5.

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Section: C3 Detailed Sub-mechanismmentioning

confidence: 93%

Section: C3 Detailed Sub-mechanismmentioning

confidence: 93%

Section: C3 Detailed Sub-mechanismmentioning

confidence: 99%

mentioning

confidence: 99%

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Development of a 5-component gasoline surrogate model using recent advancements in the detailed H2/O2/CO/C1-C3 mechanism for decoupling methodology

Yang

Wang

Curran

2021

Fuel

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“…The experimental procedure and product analysis adopted in this study were identical to those described by Nagaraja [28]. and Panigrahy [29], and a brief description is given below.…”

Section: Single-pulse Shock Tube (Spst)mentioning

confidence: 99%

Experimental Study on the Pyrolysis and Soot Formation Characteristics of JP-10 Jet Fuel

Wu²,

Jia

et al. 2022

Energies

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Experiments of high temperature pyrolysis and soot formation analysis on JP-10, one of the representatives of fuels, were conducted in order to analyze its properties and help construct its chemical kinetic mechanism. High-temperature pyrolysis and fuel-rich oxidation experiments were carried out on JP-10 fuel under different conditions using two types of shock tube equipment (SPST and HPST). The pyrolysis experiments were carried out in two working conditions with JP-10 concentrations of 200 ppm and 500 ppm (in Ar). Quantitative analyses of JP-10 pyrolysis products were carried out using gas chromatography, and a total of eight small molecule products below C4 were detected. Among these eight products, methane, ethene, and acetylene were the three main products. In the fuel-rich oxidation experiments for soot formation analysis, a total of nine working conditions were designed, but soot formation was detected only under three of them. The soot induction delay time and soot yield of JP-10 were investigated using laser absorption measurement. The SYmax (the maximum amount of soot yield) and other relevant parameters were investigated under these three different working conditions. At a pressure of 3 bar and a temperature of 1884.10 K, the soot yield reached a maximum of 14.3. In addition to practical insights from these data, they were also useful for the construction and validation of the chemical kinetic mechanism of JP-10.

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Analysis on First-stage Ignition of n-Heptane at Low Temperatures with a Lumped Skeletal Mechanism

Xiao

Wang

et al. 2022

Chem. Res. Chin. Univ.

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A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne

Cited by 42 publications

References 28 publications

Development of a 5-component gasoline surrogate model using recent advancements in the detailed H2/O2/CO/C1-C3 mechanism for decoupling methodology

Development of a 5-component gasoline surrogate model using recent advancements in the detailed H2/O2/CO/C1-C3 mechanism for decoupling methodology

Experimental Study on the Pyrolysis and Soot Formation Characteristics of JP-10 Jet Fuel

Analysis on First-stage Ignition of n-Heptane at Low Temperatures with a Lumped Skeletal Mechanism

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