The impact of the third O2addition reaction network on ignition delay times of neo-pentane

N. Hansen; G. Kukkadapu; B. Chen; S. Dong; H. J. Curran; C. A. Taatjes; A. J. Eskola; D. L. Osborn; L. Sheps; W. J. Pitz; K. Moshammer; A. W. Jasper; W. Chen; J. Yang; Z. Wang

doi:10.1016/j.proci.2020.07.017

The impact of the third O₂addition reaction network on ignition delay times of neo-pentane

N. Hansen, G. Kukkadapu, B. Chen, S. Dong, H. J. Curran, C. A. Taatjes, A. J. Eskola, D. L. Osborn, L. Sheps, W. J. Pitz, K. Moshammer, A. W. Jasper, W. Chen, J. Yang, Z. Wang

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Abstract

The oxidation of neo-pentane was studied by combining experiments, theoretical calculations, and mechanistic developments to elucidate the impact of the 3rd O₂ addition reaction network on ignition delay time predictions. The experiments were based on photoionization mass spectrometry in jet-stirred and time-resolved flow reactors allowing for sensitive detection of the keto-hydroperoxide (KHP) and keto-dihydroperoxide (KDHP) intermediates. With neo-pentane exhibiting a unique symmetric molecular structure, which consequently results only in single KHP and KDHP isomers, theoretical calculations of ionization and fragment appearance energies and of absolute photoionization cross sections enabled the unambiguous identification and quantification of the KHP intermediate. Its temperature and time-resolved profiles together with calculated and experimentally observed KHP-to-KDHP signal ratios were compared to simulation results based on a newly developed mechanism that describes the 3rd O₂ addition reaction network. A satisfactory agreement was observed between the experimental data points and the simulation results, adding confidence to the model’s overall performance.

Original language	English
Pages (from-to)	299-307
Number of pages	9
Journal	Proceedings of the Combustion Institute
Volume	38
Issue number	1
DOIs	https://doi.org/10.1016/j.proci.2020.07.017
Publication status	Published - 2021
Event	38th International Symposium on Combustion, 2021 - Adelaide, Australia Duration: 24 Jan 2021 → 29 Jan 2021

Keywords

Ignition delay times
Jet-stirred reactor
Kinetic modeling
neo-pentane
Third Oaddition

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10.1016/j.proci.2020.07.017

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Hansen, N., Kukkadapu, G., Chen, B., Dong, S., Curran, H. J., Taatjes, C. A., Eskola, A. J., Osborn, D. L., Sheps, L., Pitz, W. J., Moshammer, K., Jasper, A. W., Chen, W., Yang, J., & Wang, Z. (2021). The impact of the third O₂addition reaction network on ignition delay times of neo-pentane. Proceedings of the Combustion Institute, 38(1), 299-307. https://doi.org/10.1016/j.proci.2020.07.017

@article{d864cb7252344be483333c858e1f41dd,

title = "The impact of the third O2addition reaction network on ignition delay times of neo-pentane",

abstract = "The oxidation of neo-pentane was studied by combining experiments, theoretical calculations, and mechanistic developments to elucidate the impact of the 3rd O2 addition reaction network on ignition delay time predictions. The experiments were based on photoionization mass spectrometry in jet-stirred and time-resolved flow reactors allowing for sensitive detection of the keto-hydroperoxide (KHP) and keto-dihydroperoxide (KDHP) intermediates. With neo-pentane exhibiting a unique symmetric molecular structure, which consequently results only in single KHP and KDHP isomers, theoretical calculations of ionization and fragment appearance energies and of absolute photoionization cross sections enabled the unambiguous identification and quantification of the KHP intermediate. Its temperature and time-resolved profiles together with calculated and experimentally observed KHP-to-KDHP signal ratios were compared to simulation results based on a newly developed mechanism that describes the 3rd O2 addition reaction network. A satisfactory agreement was observed between the experimental data points and the simulation results, adding confidence to the model{\textquoteright}s overall performance.",

keywords = "Ignition delay times, Jet-stirred reactor, Kinetic modeling, neo-pentane, Third Oaddition",

author = "N. Hansen and G. Kukkadapu and B. Chen and S. Dong and Curran, \{H. J.\} and Taatjes, \{C. A.\} and Eskola, \{A. J.\} and Osborn, \{D. L.\} and L. Sheps and Pitz, \{W. J.\} and K. Moshammer and Jasper, \{A. W.\} and W. Chen and J. Yang and Z. Wang",

year = "2021",

doi = "10.1016/j.proci.2020.07.017",

language = "English",

volume = "38",

pages = "299--307",

journal = "Proceedings of the Combustion Institute",

issn = "1540-7489",

publisher = "Elsevier Ltd",

number = "1",

note = "38th International Symposium on Combustion, 2021 ; Conference date: 24-01-2021 Through 29-01-2021",

}

Hansen, N, Kukkadapu, G, Chen, B, Dong, S, Curran, HJ, Taatjes, CA, Eskola, AJ, Osborn, DL, Sheps, L, Pitz, WJ, Moshammer, K, Jasper, AW, Chen, W, Yang, J & Wang, Z 2021, 'The impact of the third O₂addition reaction network on ignition delay times of neo-pentane', Proceedings of the Combustion Institute, vol. 38, no. 1, pp. 299-307. https://doi.org/10.1016/j.proci.2020.07.017

TY - JOUR

T1 - The impact of the third O2addition reaction network on ignition delay times of neo-pentane

AU - Hansen, N.

AU - Kukkadapu, G.

AU - Chen, B.

AU - Dong, S.

AU - Curran, H. J.

AU - Taatjes, C. A.

AU - Eskola, A. J.

AU - Osborn, D. L.

AU - Sheps, L.

AU - Pitz, W. J.

AU - Moshammer, K.

AU - Jasper, A. W.

AU - Chen, W.

AU - Yang, J.

AU - Wang, Z.

PY - 2021

Y1 - 2021

N2 - The oxidation of neo-pentane was studied by combining experiments, theoretical calculations, and mechanistic developments to elucidate the impact of the 3rd O2 addition reaction network on ignition delay time predictions. The experiments were based on photoionization mass spectrometry in jet-stirred and time-resolved flow reactors allowing for sensitive detection of the keto-hydroperoxide (KHP) and keto-dihydroperoxide (KDHP) intermediates. With neo-pentane exhibiting a unique symmetric molecular structure, which consequently results only in single KHP and KDHP isomers, theoretical calculations of ionization and fragment appearance energies and of absolute photoionization cross sections enabled the unambiguous identification and quantification of the KHP intermediate. Its temperature and time-resolved profiles together with calculated and experimentally observed KHP-to-KDHP signal ratios were compared to simulation results based on a newly developed mechanism that describes the 3rd O2 addition reaction network. A satisfactory agreement was observed between the experimental data points and the simulation results, adding confidence to the model’s overall performance.

AB - The oxidation of neo-pentane was studied by combining experiments, theoretical calculations, and mechanistic developments to elucidate the impact of the 3rd O2 addition reaction network on ignition delay time predictions. The experiments were based on photoionization mass spectrometry in jet-stirred and time-resolved flow reactors allowing for sensitive detection of the keto-hydroperoxide (KHP) and keto-dihydroperoxide (KDHP) intermediates. With neo-pentane exhibiting a unique symmetric molecular structure, which consequently results only in single KHP and KDHP isomers, theoretical calculations of ionization and fragment appearance energies and of absolute photoionization cross sections enabled the unambiguous identification and quantification of the KHP intermediate. Its temperature and time-resolved profiles together with calculated and experimentally observed KHP-to-KDHP signal ratios were compared to simulation results based on a newly developed mechanism that describes the 3rd O2 addition reaction network. A satisfactory agreement was observed between the experimental data points and the simulation results, adding confidence to the model’s overall performance.

KW - Ignition delay times

KW - Jet-stirred reactor

KW - Kinetic modeling

KW - neo-pentane

KW - Third Oaddition

UR - https://www.scopus.com/pages/publications/85090461733

U2 - 10.1016/j.proci.2020.07.017

DO - 10.1016/j.proci.2020.07.017

M3 - Conference article

AN - SCOPUS:85090461733

SN - 1540-7489

VL - 38

SP - 299

EP - 307

JO - Proceedings of the Combustion Institute

JF - Proceedings of the Combustion Institute

IS - 1

T2 - 38th International Symposium on Combustion, 2021

Y2 - 24 January 2021 through 29 January 2021

ER -

The impact of the third O₂addition reaction network on ignition delay times of neo-pentane

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Keywords

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