Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C11 to C19
Identifieur interne : 000071 ( Pmc/Checkpoint ); précédent : 000070; suivant : 000072Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C11 to C19
Auteurs : Olivier Herbinet [France] ; Joffrey Biet [France] ; Mohammed Hichem Hakka [France] ; Valérie Warth [France] ; Pierre Alexandre Glaude [France] ; André Nicolle ; Frédérique Battin-Leclerc [France]Source :
- Proceedings of the Combustion Institute. International Symposium on Combustion [ 1540-7489 ] ; 2011.
Abstract
The modeling of the low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.
Url:
DOI: 10.1016/j.proci.2010.07.060
PubMed: 23814504
PubMed Central: 3695552
Affiliations:
- France
- Grand Est, Lorraine (région)
- Nancy
- Centre national de la recherche scientifique, Laboratoire réactions et génie des procédés, Nancy-Université, Université de Lorraine
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<front><div type="abstract" xml:lang="en"><p id="P1">The modeling of the low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.</p>
</div>
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<front><journal-meta><journal-id journal-id-type="nlm-journal-id">101607410</journal-id>
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<journal-id journal-id-type="nlm-ta">Proc Combust Inst</journal-id>
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<title-group><article-title>Modeling Study of the Low-Temperature Oxidation of Large Methyl Esters from C<sub>11</sub>
to C<sub>19</sub>
</article-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Herbinet</surname>
<given-names>Olivier</given-names>
</name>
<xref ref-type="aff" rid="A1">1</xref>
<xref ref-type="corresp" rid="CR1">*</xref>
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<contrib contrib-type="author"><name><surname>Biet</surname>
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</contrib>
<contrib contrib-type="author"><name><surname>Glaude</surname>
<given-names>Pierre Alexandre</given-names>
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<contrib contrib-type="author"><name><surname>Nicolle</surname>
<given-names>André</given-names>
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<xref ref-type="aff" rid="A2">2</xref>
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<contrib contrib-type="author"><name><surname>Battin-Leclerc</surname>
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<aff id="A1"><label>1</label>
Laboratory of Reaction and Process Engineering, Nancy-Université, CNRS UPR-3349, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex - France</aff>
<aff id="A2"><label>2</label>
IFP, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison Cedex - France</aff>
<author-notes><corresp id="CR1"><label>*</label>
<bold>Corresponding Author:</bold>
Laboratoire Réactions et Génie des Procédés Ecole Nationale Supérieure des Industries Chimiques BP 20451 1 rue Grandville 54001 Nancy, France Tel: +33383175360 Fax: +33383378120 <email>Olivier.Herbinet@ensic.inpl-nancy.fr</email>
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<pub-date pub-type="nihms-submitted"><day>3</day>
<month>6</month>
<year>2013</year>
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<pub-date pub-type="ppub"><month>1</month>
<year>2011</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>28</day>
<month>6</month>
<year>2013</year>
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<volume>33</volume>
<issue>1</issue>
<fpage>391</fpage>
<lpage>398</lpage>
<self-uri xlink:href="http://www.sciencedirect.com/science/article/pii/S1540748910003251"></self-uri>
<abstract><p id="P1">The modeling of the low temperature oxidation of large saturated methyl esters really representative of those found in biodiesel fuels has been investigated. Models have been developed for these species and then detailed kinetic mechanisms have been automatically generated using a new extended version of software EXGAS, which includes reactions specific to the chemistry of esters. A model generated for a binary mixture of n-decane and methyl palmitate was used to simulate experimental results obtained in a jet-stirred reactor for this fuel. This model predicts very well the reactivity of the fuel and the mole fraction profiles of most reaction products. This work also shows that a model for a middle size methyl ester such as methyl decanoate predicts fairly well the reactivity and the mole fractions of most species with a substantial decrease in computational time. Large n-alkanes such as n-hexadecane are also good surrogates for reproducing the reactivity of methyl esters, with an important gain in computational time, but they cannot account for the formation of specific products such as unsaturated esters or cyclic ethers with an ester function.</p>
</abstract>
<kwd-group><kwd>Methyl esters</kwd>
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<kwd>Oxidation</kwd>
</kwd-group>
<funding-group><award-group><funding-source country="International">European Research Council : </funding-source>
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<name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
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