Intermediate species measurement during iso-butanol auto-ignition

Handle URI:
http://hdl.handle.net/10754/598658
Title:
Intermediate species measurement during iso-butanol auto-ignition
Authors:
Ji, Weiqi; Zhang, Peng; He, Tanjin; Wang, Zhi; Tao, Ling; He, Xin ( 0000-0003-2492-4454 ) ; Law, Chung K.
Abstract:
© 2015 The Combustion Institute.Published by Elsevier Inc. All rights reserved. This work presents the time histories of intermediate species during the auto-ignition of iso-butanol at high pressure and intermediate temperature conditions obtained using a rapid compression machine and recently developed fast sampling system. Iso-butanol ignition delays were acquired for iso-butanol/O2 mixture with an inert/O2 ratio of 7.26, equivalence ratio of 0.4, in the temperature range of 840-950 K and at pressure of 25 bar. Fast sampling and gas chromatography were used to acquire and quantify the intermediate species during the ignition delay of the same mixture at P = 25.3 bar and T = 905 K. The ignition delay times and quantitative measurements of the mole fraction time histories of methane, ethene, propene, iso-butene, iso-butyraldehyde, iso-butanol, and carbon monoxide were compared with predictions from the detailed mechanisms developed by Sarathy et al., Merchant et al., and Cai et al. It is shown that while the Sarathy mechanism well predicts the overall ignition delay time, it overpredicts ethene by a factor of 6-10, underpredicts iso-butene by a factor of 2, and overpredicts iso-butyraldehyde by a factor of 2. Reaction path and sensitivity analyses were carried out to identify the reactions responsible for the observed inadequacy. The rates of iso-butanol hydrogen atom abstraction by OH radical and the beta-scission reactions of hydroxybutyl radicals were updated based on recently published quantum calculation results. Significant improvements were achieved in predicting ignition delay at high pressures (25 and 30 bar) and the species concentrations of ethene and iso-butene. However, the updated mechanism still overpredicts iso-butyraldehyde concentrations. Also, the updated mechanism degrades the prediction in ignition delay at lower pressure (15 bar) compared to the original mechanism developed by Sarathy et al.
Citation:
Ji W, Zhang P, He T, Wang Z, Tao L, et al. (2015) Intermediate species measurement during iso-butanol auto-ignition. Combustion and Flame 162: 3541–3553. Available: http://dx.doi.org/10.1016/j.combustflame.2015.06.010.
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
Oct-2015
DOI:
10.1016/j.combustflame.2015.06.010
Type:
Article
ISSN:
0010-2180
Sponsors:
The authors would like to acknowledge the valuable suggestions from Dr. S.M. Sarathy at KAUST in optimizing the mechanism. This work was supported by the National Natural Science Foundation of China (Grant no. 51476086) and the State Key Laboratory of Automotive Safety and Energy.
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Full metadata record

DC FieldValue Language
dc.contributor.authorJi, Weiqien
dc.contributor.authorZhang, Pengen
dc.contributor.authorHe, Tanjinen
dc.contributor.authorWang, Zhien
dc.contributor.authorTao, Lingen
dc.contributor.authorHe, Xinen
dc.contributor.authorLaw, Chung K.en
dc.date.accessioned2016-02-25T13:33:57Zen
dc.date.available2016-02-25T13:33:57Zen
dc.date.issued2015-10en
dc.identifier.citationJi W, Zhang P, He T, Wang Z, Tao L, et al. (2015) Intermediate species measurement during iso-butanol auto-ignition. Combustion and Flame 162: 3541–3553. Available: http://dx.doi.org/10.1016/j.combustflame.2015.06.010.en
dc.identifier.issn0010-2180en
dc.identifier.doi10.1016/j.combustflame.2015.06.010en
dc.identifier.urihttp://hdl.handle.net/10754/598658en
dc.description.abstract© 2015 The Combustion Institute.Published by Elsevier Inc. All rights reserved. This work presents the time histories of intermediate species during the auto-ignition of iso-butanol at high pressure and intermediate temperature conditions obtained using a rapid compression machine and recently developed fast sampling system. Iso-butanol ignition delays were acquired for iso-butanol/O2 mixture with an inert/O2 ratio of 7.26, equivalence ratio of 0.4, in the temperature range of 840-950 K and at pressure of 25 bar. Fast sampling and gas chromatography were used to acquire and quantify the intermediate species during the ignition delay of the same mixture at P = 25.3 bar and T = 905 K. The ignition delay times and quantitative measurements of the mole fraction time histories of methane, ethene, propene, iso-butene, iso-butyraldehyde, iso-butanol, and carbon monoxide were compared with predictions from the detailed mechanisms developed by Sarathy et al., Merchant et al., and Cai et al. It is shown that while the Sarathy mechanism well predicts the overall ignition delay time, it overpredicts ethene by a factor of 6-10, underpredicts iso-butene by a factor of 2, and overpredicts iso-butyraldehyde by a factor of 2. Reaction path and sensitivity analyses were carried out to identify the reactions responsible for the observed inadequacy. The rates of iso-butanol hydrogen atom abstraction by OH radical and the beta-scission reactions of hydroxybutyl radicals were updated based on recently published quantum calculation results. Significant improvements were achieved in predicting ignition delay at high pressures (25 and 30 bar) and the species concentrations of ethene and iso-butene. However, the updated mechanism still overpredicts iso-butyraldehyde concentrations. Also, the updated mechanism degrades the prediction in ignition delay at lower pressure (15 bar) compared to the original mechanism developed by Sarathy et al.en
dc.description.sponsorshipThe authors would like to acknowledge the valuable suggestions from Dr. S.M. Sarathy at KAUST in optimizing the mechanism. This work was supported by the National Natural Science Foundation of China (Grant no. 51476086) and the State Key Laboratory of Automotive Safety and Energy.en
dc.publisherElsevier BVen
dc.subjectFast samplingen
dc.subjectIgnition delayen
dc.subjectIso-butanolen
dc.subjectLow temperature mechanismen
dc.subjectRapid compression machineen
dc.titleIntermediate species measurement during iso-butanol auto-ignitionen
dc.typeArticleen
dc.identifier.journalCombustion and Flameen
dc.contributor.institutionTsinghua University, Beijing, Chinaen
dc.contributor.institutionNational Renewable Energy Laboratory, Golden, United Statesen
dc.contributor.institutionPrinceton University, Princeton, United Statesen
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