Revisiting low temperature oxidation chemistry of n-heptane

Cheng Xie, Maxence Lailliau, Gani Issayev, Qiang Xu, Weiye Chen, Philippe Dagaut, Aamir Farooq, Mani Sarathy, Lixia Wei, Zhandong Wang

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


Benefitting from the rapid development of instrumental analysis methods, intermediate products that were difficult to probe in the past can now be measured and quantified in complex reaction systems. To understand low temperature reactions of interest for combustion applications, and reduce the deviations between model predictions and experimental measurements, constant advancement in understanding low temperature oxidation process is necessary. This work examines the oxidation of n-heptane in jet-stirred reactors at atmospheric pressure, with an initial n-heptane mole fraction of 0.005, equivalence ratio of 0.5, a residence time of 1s, and over a temperature range of 500-800 K. Reaction products were analyzed using synchrotron ultra-violet photoionization mass spectrometry, gas chromatography, and Fourier-transform infrared spectroscopy. Ignition delay times of n-heptane/O2/CO2 mixture were measured in a rapid compression machine at 20 and 40 bar over a 600-673 K temperature range. Based on the experimental results, a comprehensive kinetic model of n-heptane low temperature oxidation was developed by considering the sub-mechanisms of keto-hydroperoxide, cyclic ether, heptene isomers, and the third O2 addition reaction, and by updating the rate constants of keto-hydroperoxide decomposition and second oxygen addition reactions. The combination of reaction mechanism development and evaluation of the rate constants of key reactions enabled the model to effectively predict the species concentrations and ignition delay times of n-heptane low temperature oxidation, providing additional insight into alkane low temperature oxidation chemistry.
Original languageEnglish (US)
Pages (from-to)112177
JournalCombustion and Flame
StatePublished - May 17 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-05-19
Acknowledged KAUST grant number(s): CRG2020-URF-1435
Acknowledgements: Supported by the National Natural Science Foundation of China (51976208), by Hefei Science Center, CAS (2020HSC-KPRD001, 2021HSC-UE005), and by the DNL Cooperation Fund, CAS (DNL202005). The work of KAUST authors was funded by the Office of Sponsored Research (OSR) at King Abdullah University of Science and Technology (Grant CRG2020-URF-1435). Work at CNRS Orléans received funding from the Labex Caprysses (ANR-11-LABX-0006-01) and from the Région Centre Val de Loire, EFRD, and CPER (projects PROMESTOCK and APROPOR-E).

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • General Physics and Astronomy
  • General Chemical Engineering
  • General Chemistry
  • Fuel Technology


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