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dc.contributor.authorXie, Cheng
dc.contributor.authorLailliau, Maxence
dc.contributor.authorIssayev, Gani
dc.contributor.authorXu, Qiang
dc.contributor.authorChen, Weiye
dc.contributor.authorDagaut, Philippe
dc.contributor.authorFarooq, Aamir
dc.contributor.authorSarathy, Mani
dc.contributor.authorWei, Lixia
dc.contributor.authorWang, Zhandong
dc.date.accessioned2022-05-18T10:40:14Z
dc.date.available2022-05-18T10:40:14Z
dc.date.issued2022-05-17
dc.identifier.citationXie, C., Lailliau, M., Issayev, G., Xu, Q., Chen, W., Dagaut, P., Farooq, A., Sarathy, S. M., Wei, L., & Wang, Z. (2022). Revisiting low temperature oxidation chemistry of n-heptane. Combustion and Flame, 242, 112177. https://doi.org/10.1016/j.combustflame.2022.112177
dc.identifier.issn0010-2180
dc.identifier.doi10.1016/j.combustflame.2022.112177
dc.identifier.urihttp://hdl.handle.net/10754/678028
dc.description.abstractBenefitting 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.
dc.description.sponsorshipSupported 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).
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S0010218022001924
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, [242, , (2022-05-17)] DOI: 10.1016/j.combustflame.2022.112177 . © 2022. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleRevisiting low temperature oxidation chemistry of n-heptane
dc.typeArticle
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentChemical Engineering Program
dc.identifier.journalCombustion and Flame
dc.rights.embargodate2024-05-17
dc.eprint.versionPost-print
dc.identifier.volume242
dc.identifier.pages112177
kaust.personIssayev, Gani
kaust.personFarooq, Aamir
kaust.personSarathy, Mani
kaust.grant.numberCRG2020-URF-1435
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)


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