| Zugriffsnummer | 44729 |
| Dokumenttyp | Zeitschriftenartikel |
| Peer Review | mit Peer Review |
| Sprache | Englisch |
| Titel | The impact of the third O2 addition reaction network on ignition delay times of neo-pentane |
| Autor(in); Institution |
Hansen, N.; Combustion Research Facility, Sandia National Laboratories, Livermore, USA
Kukkadapu, G.; Lawrence Livermore National Laboratory, Livermore, USA
Chen, B.; Institute for Combustion Technology, RWTH Aachen University, Aachen, GERMANY
Dong, S.; Combustion Chemistry Centre, Ryan Institute, MaREI, National University of Ireland, Galway, IRELAND
Curran, H. J.; Combustion Chemistry Centre, Ryan Institute, MaREI, National University of Ireland, Galway, IRELAND
Taatjes, C. A.; Combustion Research Facility, Sandia National Laboratories, Livermore, USA
Eskola, A. J.; Department of Chemistry, University of Helsinki, Helsinki, FINLAND
Osborn, D. L.; Combustion Research Facility, Sandia National Laboratories, Livermore, USA
Sheps, L.; Combustion Research Facility, Sandia National Laboratories, Livermore, USA
Pitz, W. J.; Lawrence Livermore National Laboratory, Livermore, USA
Moshammer, Kai; 3.3, Physikalische Chemie, PTB-Braunschweig
Jasper, A. W.; Chemical Science and Engineering Division, Argonne National Laboratory, Lemont, USA
Chen, W.; National Synchrotron Radiation Laboratory, USTC, Hefei, Anhui, CHINA
Yang, J.; National Synchrotron Radiation Laboratory, USTC, Hefei, Anhui, CHINA
Wang, Z.; National Synchrotron Radiation Laboratory, USTC, Hefei, Anhui, CHINA
|
| Quelle/Jahr | Proceedings of the Combustion Institute: 38 (2020), 1, 299 - 307 |
| ISSN | 1540-7489 (PRINT) ; 1540-7489 (ONLINE) |
| DOI | |
| Verlag | Amsterdam: Elsevier |
| Freie Schlagworte | ignition delay time ; third O2 addition ; neo-pentane ; jet-stirred reactor ; kinetic modeling |
| Zusammenfassung | We studied the oxidation of neo-pentane 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 are 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 has been observed between the experimental data points and the simulation results, thus adding confidence to the model’s overall performance. Finally, this mechanism was used to predict ignition delay times reported previously in shock tube and rapid compression machine experiments [Bugler et al., Combust. Flame 163 (2016), 138-156]. While the model accurately reproduces the experimental data, simulations with and without the 3rd O2 addition reaction network included reveal only a negligible effect on the predicted ignition delay times at 10 and 20 atm. According to model calculations, low temperatures and high pressures promote the importance of the 3rd O2 addition reactions. |
| Themenbereich der Metrologie | Metrologie in der Chemie und Stoffeigenschaften |
Zitierung
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. (2020). The impact of the third O₂ addition 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