期刊
COMBUSTION AND FLAME
卷 187, 期 -, 页码 199-216出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2017.09.003
关键词
n-heptane; Auto-oxidation; Peroxides; Synchrotron VUV photoionization mass spectrometry; APCI Orbitrap mass spectrometry
类别
资金
- King Abdullah University of Science and Technology (KAUST)
- Office of Sponsored Research (OSR) [767 OSR-2016-CRG5-3022]
- Saudi Aramco under the FUELCOM program
- Division of Chemical Sciences, Geosciences and Biosciences, BES/USDOE
- U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231]
- gas phase chemical physics program through the Chemical Sciences Division of Lawrence Berkeley National Laboratory (LBNL)
- German DFG [KO1363/31-1]
- European Research Council [291049-2G-CSafe]
- China Scholarship Council [201506210349]
- National Nuclear Security Administration [DE-AC04-94-AL85000]
- Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
This work identifies classes of cool flame intermediates from n-heptane low-temperature oxidation in a jet-stirred reactor (JSR) and a motored cooperative fuel research (CFR) engine. The sampled species from the JSR oxidation of a mixture of n-heptane/O-2/Ar (0.01/0.11/0.88) were analyzed using a synchrotron vacuum ultraviolet radiation photoionization (SVUV-PI) time-of-flight molecular-beam mass spectrometer (MBMS) and an atmospheric pressure chemical ionization (APCI) Orbitrap mass spectrometer (OTMS). The OTMS was also used to analyze the sampled species from a CFR engine exhaust. Approximately 70 intermediates were detected by the SVUV-PI-MBMS, and their assigned molecular formulae are in good agreement with those detected by the APCI-OTMS, which has ultra-high mass resolving power and provides an accurate elemental C/H/O composition of the intermediate species. Furthermore, the results show that the species formed during the partial oxidation of n-heptane in the CFR engine are very similar to those produced in an ideal reactor, i.e., a JSR. The products can be classified by species with molecular formulae of C7H14Ox (x = 05), C7H12Ox (x = 04), C7H10Ox (x = 04), CnH(2)n (n = 26), CnH(2n-2) (n = 46), CnH(2n+2)O (n = 14), CnH(2)nO (n = 16), CnH(2n-2)O (n = 26), CnH(2n-4)O (n = 46), CnH(2n+2)O(2) (n = 04, 7), CnH(2n)O(2) (n = 16), CnH(2n-2)O(2) (n = 26), CnH(2n-4)O(2) (n = 46), and CnH(2n)O(3) (n = 36). The identified intermediate species include alkenes, dienes, aldehyde/keto compounds, olefinic aldehyde/keto compounds, diones, cyclic ethers, peroxides, acids, and alcohols/ethers. Reaction pathways forming these intermediates are proposed and discussed herein. These experimental results are important in the development of more accurate kinetic models for n-heptane and longer-chain alkanes. (C) 2017 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
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