The gas‐phase oxidation of n‐hexadecane
Identifieur interne : 001860 ( Main/Exploration ); précédent : 001859; suivant : 001861The gas‐phase oxidation of n‐hexadecane
Auteurs : R. Fournet [France] ; Frédérique Battin-Leclerc [France] ; P. A. Glaude [France] ; B. Judenherc [France] ; V. Warth [France] ; G. M. Côme [France] ; G. Scacchi [France] ; A. Ristori [France] ; G. Pengloan [France] ; P. Dagaut [France] ; M. Cathonnet [France]Source :
- International Journal of Chemical Kinetics [ 0538-8066 ] ; 2001-10.
Descripteurs français
- Wicri :
- topic : Simulation, Logiciel.
English descriptors
- KwdEn :
- Alkene, Alkenyl, Alkyl, Alkyl radicals, Alkylic, Allylic, Allylic metatheses, Chem, Chim phys, Combust, Combust flame, Equivalence ratio, Equivalence ratios, Ethylene, Exgas, Experimental observations, Experimental results, Fournet, Free radicals, Hcho, High temperature, Isomerization, Kinetic parameters, Large alkenes, Metathesis, Other hand, Phys, Phys chem, Previous studies, Primary mechanism, Propene, Rate analysis, Rate constants, Rate constantsb, Reaction base, Residence time, Scacchi, Scission, Secondary mechanism, Secondary mechanisms, Secondary reactions, Sensitivity analysis, Simulation, Software, Software kingas, Unimolecular, Unimolecular initiations.
- Teeft :
- Alkene, Alkenyl, Alkyl, Alkyl radicals, Alkylic, Allylic, Allylic metatheses, Chem, Chim phys, Combust, Combust flame, Equivalence ratio, Equivalence ratios, Ethylene, Exgas, Experimental observations, Experimental results, Fournet, Free radicals, Hcho, High temperature, Isomerization, Kinetic parameters, Large alkenes, Metathesis, Other hand, Phys, Phys chem, Previous studies, Primary mechanism, Propene, Rate analysis, Rate constants, Rate constantsb, Reaction base, Residence time, Scacchi, Scission, Secondary mechanism, Secondary mechanisms, Secondary reactions, Sensitivity analysis, Simulation, Software, Software kingas, Unimolecular, Unimolecular initiations.
Abstract
Since n‐hexadecane or cetane is a reference fuel for the estimation of cetane numbers in diesel engines, a detailed chemical model of its gas‐phase oxidation and combustion will help to enhance diesel performance and reduce the emission of pollutants at their outlet. However, until recently the gas‐phase reactions of n‐hexadecane had not been experimentally studied, prohibiting a validation of oxidation models which could be written. This paper presents a modeling study of the oxidation of n‐hexadecane based on experiments performed in a jet‐stirred reactor, at temperatures ranging from 1000 to 1250 K, 1‐atm pressure, a constant mean residence time of 0.07 s, and high degree of nitrogen dilution (0.03 mol% of fuel) for equivalence ratios equal to 0.5, 1, and 1.5. A detailed kinetic mechanism was automatically generated by using the computer package (EXGAS) developed in Nancy. The long linear chain of this alkane necessitates the use of a detailed secondary mechanism for the consumption of the alkenes formed as a result of primary parent fuel decomposition. This high‐temperature mechanism includes 1787 reactions and 265 species, featuring satisfactory agreement for both the consumption of reactants and the formation of products. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 574–586, 2001
Url:
DOI: 10.1002/kin.1053
Affiliations:
- France
- Centre-Val de Loire, Grand Est, Lorraine (région), Région Centre
- Nancy, Orleans
- Centre national de la recherche scientifique, Laboratoire réactions et génie des procédés, Université de Lorraine
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Le document en format XML
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Dagaut</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Combustion et Systèmes Réactifs, CNRS, 1C av. de la Recherche Scientifique, 45071 Orleans Cedex 2</wicri:regionArea><placeName><region type="region" nuts="2">Centre-Val de Loire</region><region type="old region" nuts="2">Région Centre</region><settlement type="city">Orleans</settlement></placeName></affiliation></author><author><name sortKey="Cathonnet, M" sort="Cathonnet, M" uniqKey="Cathonnet M" first="M." last="Cathonnet">M. Cathonnet</name><affiliation wicri:level="3"><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Combustion et Systèmes Réactifs, CNRS, 1C av. de la Recherche Scientifique, 45071 Orleans Cedex 2</wicri:regionArea><placeName><region type="region" nuts="2">Centre-Val de Loire</region><region type="old region" nuts="2">Région Centre</region><settlement type="city">Orleans</settlement></placeName></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">International Journal of Chemical Kinetics</title><title level="j" type="alt">INTERNATIONAL JOURNAL OF CHEMICAL KINETICS</title><idno type="ISSN">0538-8066</idno><idno type="eISSN">1097-4601</idno><imprint><biblScope unit="vol">33</biblScope><biblScope unit="issue">10</biblScope><biblScope unit="page" from="574">574</biblScope><biblScope unit="page" to="586">586</biblScope><biblScope unit="page-count">13</biblScope><publisher>John Wiley & Sons, Inc.</publisher><pubPlace>New York</pubPlace><date type="published" when="2001-10">2001-10</date></imprint><idno type="ISSN">0538-8066</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0538-8066</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Alkene</term><term>Alkenyl</term><term>Alkyl</term><term>Alkyl radicals</term><term>Alkylic</term><term>Allylic</term><term>Allylic metatheses</term><term>Chem</term><term>Chim phys</term><term>Combust</term><term>Combust flame</term><term>Equivalence ratio</term><term>Equivalence ratios</term><term>Ethylene</term><term>Exgas</term><term>Experimental observations</term><term>Experimental results</term><term>Fournet</term><term>Free radicals</term><term>Hcho</term><term>High temperature</term><term>Isomerization</term><term>Kinetic parameters</term><term>Large alkenes</term><term>Metathesis</term><term>Other hand</term><term>Phys</term><term>Phys chem</term><term>Previous studies</term><term>Primary mechanism</term><term>Propene</term><term>Rate analysis</term><term>Rate constants</term><term>Rate constantsb</term><term>Reaction base</term><term>Residence time</term><term>Scacchi</term><term>Scission</term><term>Secondary mechanism</term><term>Secondary mechanisms</term><term>Secondary reactions</term><term>Sensitivity analysis</term><term>Simulation</term><term>Software</term><term>Software kingas</term><term>Unimolecular</term><term>Unimolecular initiations</term></keywords><keywords scheme="Teeft" xml:lang="en"><term>Alkene</term><term>Alkenyl</term><term>Alkyl</term><term>Alkyl radicals</term><term>Alkylic</term><term>Allylic</term><term>Allylic metatheses</term><term>Chem</term><term>Chim phys</term><term>Combust</term><term>Combust flame</term><term>Equivalence ratio</term><term>Equivalence ratios</term><term>Ethylene</term><term>Exgas</term><term>Experimental observations</term><term>Experimental results</term><term>Fournet</term><term>Free radicals</term><term>Hcho</term><term>High temperature</term><term>Isomerization</term><term>Kinetic parameters</term><term>Large alkenes</term><term>Metathesis</term><term>Other hand</term><term>Phys</term><term>Phys chem</term><term>Previous studies</term><term>Primary mechanism</term><term>Propene</term><term>Rate analysis</term><term>Rate constants</term><term>Rate constantsb</term><term>Reaction base</term><term>Residence time</term><term>Scacchi</term><term>Scission</term><term>Secondary mechanism</term><term>Secondary mechanisms</term><term>Secondary reactions</term><term>Sensitivity analysis</term><term>Simulation</term><term>Software</term><term>Software kingas</term><term>Unimolecular</term><term>Unimolecular initiations</term></keywords><keywords scheme="Wicri" type="topic" xml:lang="fr"><term>Simulation</term><term>Logiciel</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Since n‐hexadecane or cetane is a reference fuel for the estimation of cetane numbers in diesel engines, a detailed chemical model of its gas‐phase oxidation and combustion will help to enhance diesel performance and reduce the emission of pollutants at their outlet. However, until recently the gas‐phase reactions of n‐hexadecane had not been experimentally studied, prohibiting a validation of oxidation models which could be written. This paper presents a modeling study of the oxidation of n‐hexadecane based on experiments performed in a jet‐stirred reactor, at temperatures ranging from 1000 to 1250 K, 1‐atm pressure, a constant mean residence time of 0.07 s, and high degree of nitrogen dilution (0.03 mol% of fuel) for equivalence ratios equal to 0.5, 1, and 1.5. A detailed kinetic mechanism was automatically generated by using the computer package (EXGAS) developed in Nancy. The long linear chain of this alkane necessitates the use of a detailed secondary mechanism for the consumption of the alkenes formed as a result of primary parent fuel decomposition. This high‐temperature mechanism includes 1787 reactions and 265 species, featuring satisfactory agreement for both the consumption of reactants and the formation of products. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 574–586, 2001</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Centre-Val de Loire</li><li>Grand Est</li><li>Lorraine (région)</li><li>Région Centre</li></region><settlement><li>Nancy</li><li>Orleans</li></settlement><orgName><li>Centre national de la recherche scientifique</li><li>Laboratoire réactions et génie des procédés</li><li>Université de Lorraine</li></orgName></list><tree><country name="France"><region name="Grand Est"><name sortKey="Fournet, R" sort="Fournet, R" uniqKey="Fournet R" first="R." last="Fournet">R. Fournet</name></region><name sortKey="Battin Eclerc, F" sort="Battin Eclerc, F" uniqKey="Battin Eclerc F" first="F." last="Battin-Leclerc">Frédérique Battin-Leclerc</name><name sortKey="Cathonnet, M" sort="Cathonnet, M" uniqKey="Cathonnet M" first="M." last="Cathonnet">M. Cathonnet</name><name sortKey="Come, G M" sort="Come, G M" uniqKey="Come G" first="G. M." last="Côme">G. M. Côme</name><name sortKey="Dagaut, P" sort="Dagaut, P" uniqKey="Dagaut P" first="P." last="Dagaut">P. Dagaut</name><name sortKey="Fournet, R" sort="Fournet, R" uniqKey="Fournet R" first="R." last="Fournet">R. Fournet</name><name sortKey="Fournet, R" sort="Fournet, R" uniqKey="Fournet R" first="R." last="Fournet">R. Fournet</name><name sortKey="Glaude, P A" sort="Glaude, P A" uniqKey="Glaude P" first="P. A." last="Glaude">P. A. Glaude</name><name sortKey="Judenherc, B" sort="Judenherc, B" uniqKey="Judenherc B" first="B." last="Judenherc">B. Judenherc</name><name sortKey="Pengloan, G" sort="Pengloan, G" uniqKey="Pengloan G" first="G." last="Pengloan">G. Pengloan</name><name sortKey="Ristori, A" sort="Ristori, A" uniqKey="Ristori A" first="A." last="Ristori">A. Ristori</name><name sortKey="Scacchi, G" sort="Scacchi, G" uniqKey="Scacchi G" first="G." last="Scacchi">G. Scacchi</name><name sortKey="Warth, V" sort="Warth, V" uniqKey="Warth V" first="V." last="Warth">V. Warth</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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