Chemical kinetic study of a novel lignocellulosic biofuel: Di-n-butyl ether oxidation in a laminar flow reactor and flames

Handle URI:
http://hdl.handle.net/10754/563418
Title:
Chemical kinetic study of a novel lignocellulosic biofuel: Di-n-butyl ether oxidation in a laminar flow reactor and flames
Authors:
Cai, Liming; Sudholt, Alena; Lee, Dongjoon; Egolfopoulos, Fokion N.; Pitsch, Heinz G.; Westbrook, Charles K.; Sarathy, Mani ( 0000-0002-3975-6206 )
Abstract:
The combustion characteristics of promising alternative fuels have been studied extensively in the recent years. Nevertheless, the pyrolysis and oxidation kinetics for many oxygenated fuels are not well characterized compared to those of hydrocarbons. In the present investigation, the first chemical kinetic study of a long-chain linear symmetric ether, di-n-butyl ether (DBE), is presented and a detailed reaction model is developed. DBE has been identified recently as a candidate biofuel produced from lignocellulosic biomass. The model includes both high temperature and low temperature reaction pathways with reaction rates generated using appropriate rate rules. In addition, experimental studies on fundamental combustion characteristics, such as ignition delay times and laminar flame speeds have been performed. A laminar flow reactor was used to determine the ignition delay times of lean and stoichiometric DBE/air mixtures. The laminar flame speeds of DBE/air mixtures were measured in the stagnation flame configuration for a wide rage of equivalence ratios at atmospheric pressure and an unburned reactant temperature of 373. K. All experimental data were modeled using the present kinetic model. The agreement between measured and computed results is satisfactory, and the model was used to elucidate the oxidation pathways of DBE. The dissociation of keto-hydroperoxides, leading to radical chain branching was found to dominate the ignition of DBE in the low temperature regime. The results of the present numerical and experimental study of the oxidation of di-n-butyl ether provide a good basis for further investigation of long chain linear and branched ethers. © 2013 The Combustion Institute.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
Mar-2014
DOI:
10.1016/j.combustflame.2013.10.003
Type:
Article
ISSN:
00102180
Sponsors:
The authors are grateful to Dr. Mariam Al Rashidi (KAUST, Saudi Arabia) and Dr. Alex Davis (NIST, USA) for performing the quantum chemical BDE calculations. This work was performed as part of the Cluster of Excellence "Tailor-Made Fuels from Biomass", which is funded by the Excellence Initiative by the German federal and state governments to promote science and research at German universities, and as part of the collaborative research center (SFB) 1029 which is funded by the German Research Foundation (DFG). This work was partly funded by the Clean Combustion Research Center at the King Abdullah University of Science and Technology. Co-author S.M.S. acknowledges funding from the TMFB Visiting Fellowship program. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The USC work was supported as part of the CEFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001198.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorCai, Limingen
dc.contributor.authorSudholt, Alenaen
dc.contributor.authorLee, Dongjoonen
dc.contributor.authorEgolfopoulos, Fokion N.en
dc.contributor.authorPitsch, Heinz G.en
dc.contributor.authorWestbrook, Charles K.en
dc.contributor.authorSarathy, Manien
dc.date.accessioned2015-08-03T11:50:58Zen
dc.date.available2015-08-03T11:50:58Zen
dc.date.issued2014-03en
dc.identifier.issn00102180en
dc.identifier.doi10.1016/j.combustflame.2013.10.003en
dc.identifier.urihttp://hdl.handle.net/10754/563418en
dc.description.abstractThe combustion characteristics of promising alternative fuels have been studied extensively in the recent years. Nevertheless, the pyrolysis and oxidation kinetics for many oxygenated fuels are not well characterized compared to those of hydrocarbons. In the present investigation, the first chemical kinetic study of a long-chain linear symmetric ether, di-n-butyl ether (DBE), is presented and a detailed reaction model is developed. DBE has been identified recently as a candidate biofuel produced from lignocellulosic biomass. The model includes both high temperature and low temperature reaction pathways with reaction rates generated using appropriate rate rules. In addition, experimental studies on fundamental combustion characteristics, such as ignition delay times and laminar flame speeds have been performed. A laminar flow reactor was used to determine the ignition delay times of lean and stoichiometric DBE/air mixtures. The laminar flame speeds of DBE/air mixtures were measured in the stagnation flame configuration for a wide rage of equivalence ratios at atmospheric pressure and an unburned reactant temperature of 373. K. All experimental data were modeled using the present kinetic model. The agreement between measured and computed results is satisfactory, and the model was used to elucidate the oxidation pathways of DBE. The dissociation of keto-hydroperoxides, leading to radical chain branching was found to dominate the ignition of DBE in the low temperature regime. The results of the present numerical and experimental study of the oxidation of di-n-butyl ether provide a good basis for further investigation of long chain linear and branched ethers. © 2013 The Combustion Institute.en
dc.description.sponsorshipThe authors are grateful to Dr. Mariam Al Rashidi (KAUST, Saudi Arabia) and Dr. Alex Davis (NIST, USA) for performing the quantum chemical BDE calculations. This work was performed as part of the Cluster of Excellence "Tailor-Made Fuels from Biomass", which is funded by the Excellence Initiative by the German federal and state governments to promote science and research at German universities, and as part of the collaborative research center (SFB) 1029 which is funded by the German Research Foundation (DFG). This work was partly funded by the Clean Combustion Research Center at the King Abdullah University of Science and Technology. Co-author S.M.S. acknowledges funding from the TMFB Visiting Fellowship program. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The USC work was supported as part of the CEFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001198.en
dc.publisherElsevier BVen
dc.subjectDi-n-butyl etheren
dc.subjectEthersen
dc.subjectFlame propagationen
dc.subjectIgnition delayen
dc.subjectLaminar flamesen
dc.titleChemical kinetic study of a novel lignocellulosic biofuel: Di-n-butyl ether oxidation in a laminar flow reactor and flamesen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.identifier.journalCombustion and Flameen
dc.contributor.institutionInstitute for Combustion Technology, RWTH Aachen University, 52056 Aachen, Germanyen
dc.contributor.institutionDepartment of Aerospace and Mechanical Engineering, University of Southern California, Los Angeles, CA 90089-1453, United Statesen
dc.contributor.institutionPhysical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, United Statesen
kaust.authorSarathy, Manien
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