Experimental and modeling study of the thermal decomposition of methyl decanoate
Identifieur interne : 000269 ( Ncbi/Checkpoint ); précédent : 000268; suivant : 000270Experimental and modeling study of the thermal decomposition of methyl decanoate
Auteurs : Olivier Herbinet [France] ; Pierre-Alexandre Glaude [France] ; Valérie Warth [France] ; Frédérique Battin-Leclerc [France]Source :
- Combustion and flame [ 0010-2180 ] ; 2011.
Abstract
The experimental study of the thermal decomposition of methyl decanoate was performed in a jet-stirred reactor at temperatures ranging from 773 to 1123 K, at residence times between 1 and 4 s, at a pressure of 800 Torr (106.6 kPa) and at high dilution in helium (fuel inlet mole fraction of 0.0218). Species leaving the reactor were analyzed by gas chromatography. Main reaction products were hydrogen, carbon oxides, small hydrocarbons from C1 to C3, large 1-olefins from 1-butene to 1-nonene, and unsaturated esters with one double bond at the end of the alkyl chain from methyl-2-propenoate to methyl-8-nonenoate. At the highest temperatures, the formation of polyunsaturated species was observed: 1,3-butadiene, 1,3-cyclopentadiene, benzene, toluene, indene, and naphthalene. These results were compared with previous ones about the pyrolysis of n-dodecane, an n-alkane of similar size. The reactivity of both molecules was found to be very close. The alkane produces more olefins while the ester yields unsaturated oxygenated compounds.
A detailed kinetic model for the thermal decomposition of methyl decanoate has been generated using the version of software EXGAS which was updated to take into account the specific chemistry involved in the oxidation of methyl esters. This model contains 324 species and 3231 reactions. It provided a very good prediction of the experimental data obtained in jet-stirred reactor. The formation of the major products was analyzed. The kinetic analysis showed that the retro-ene reactions of intermediate unsaturated methyl esters are of importance in low reactivity systems.
Url:
DOI: 10.1016/j.combustflame.2010.11.009
PubMed: 23710078
PubMed Central: 3661903
Affiliations:
- France
- Grand Est, Lorraine (région)
- Nancy
- Centre national de la recherche scientifique, Laboratoire réactions et génie des procédés, Nancy-Université, Université de Lorraine
Links toward previous steps (curation, corpus...)
- to stream Pmc, to step Corpus: 000168
- to stream Pmc, to step Curation: 000168
- to stream Pmc, to step Checkpoint: 000074
- to stream Ncbi, to step Merge: 000269
- to stream Ncbi, to step Curation: 000269
Links to Exploration step
PMC:3661903Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Experimental and modeling study of the thermal decomposition of methyl decanoate</title>
<author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Warth, Valerie" sort="Warth, Valerie" uniqKey="Warth V" first="Valérie" last="Warth">Valérie Warth</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
<placeName><settlement type="city">Nancy</settlement>
<region type="region" nuts="2">Grand Est</region>
<region type="region" nuts="2">Lorraine (région)</region>
</placeName>
<orgName type="laboratoire" n="5">Laboratoire réactions et génie des procédés</orgName>
<orgName type="university">Université de Lorraine</orgName>
<orgName type="institution">Centre national de la recherche scientifique</orgName>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PMC</idno>
<idno type="pmid">23710078</idno>
<idno type="pmc">3661903</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3661903</idno>
<idno type="RBID">PMC:3661903</idno>
<idno type="doi">10.1016/j.combustflame.2010.11.009</idno>
<date when="2011">2011</date>
<idno type="wicri:Area/Pmc/Corpus">000168</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000168</idno>
<idno type="wicri:Area/Pmc/Curation">000168</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Curation">000168</idno>
<idno type="wicri:Area/Pmc/Checkpoint">000074</idno>
<idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Checkpoint">000074</idno>
<idno type="wicri:Area/Ncbi/Merge">000269</idno>
<idno type="wicri:Area/Ncbi/Curation">000269</idno>
<idno type="wicri:Area/Ncbi/Checkpoint">000269</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Experimental and modeling study of the thermal decomposition of methyl decanoate</title>
<author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Warth, Valerie" sort="Warth, Valerie" uniqKey="Warth V" first="Valérie" last="Warth">Valérie Warth</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
</affiliation>
</author>
<author><name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<affiliation wicri:level="4"><nlm:aff id="A1">Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy, France</nlm:aff>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire Réactions et Génie des Procédés, Nancy Université, CNRS UPR 3349, BP 20451, 1 rue Grandville, 54001 Nancy</wicri:regionArea>
<placeName><region type="region" nuts="2">Grand Est</region>
<region type="old region" nuts="2">Lorraine (région)</region>
<settlement type="city">Nancy</settlement>
</placeName>
<orgName type="university">Nancy-Université</orgName>
<placeName><settlement type="city">Nancy</settlement>
<region type="region" nuts="2">Grand Est</region>
<region type="region" nuts="2">Lorraine (région)</region>
</placeName>
<orgName type="laboratoire" n="5">Laboratoire réactions et génie des procédés</orgName>
<orgName type="university">Université de Lorraine</orgName>
<orgName type="institution">Centre national de la recherche scientifique</orgName>
</affiliation>
</author>
</analytic>
<series><title level="j">Combustion and flame</title>
<idno type="ISSN">0010-2180</idno>
<idno type="eISSN">1556-2921</idno>
<imprint><date when="2011">2011</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en"><p id="P1">The experimental study of the thermal decomposition of methyl decanoate was performed in a jet-stirred reactor at temperatures ranging from 773 to 1123 K, at residence times between 1 and 4 s, at a pressure of 800 Torr (106.6 kPa) and at high dilution in helium (fuel inlet mole fraction of 0.0218). Species leaving the reactor were analyzed by gas chromatography. Main reaction products were hydrogen, carbon oxides, small hydrocarbons from C<sub>1</sub>
to C<sub>3</sub>
, large 1-olefins from 1-butene to 1-nonene, and unsaturated esters with one double bond at the end of the alkyl chain from methyl-2-propenoate to methyl-8-nonenoate. At the highest temperatures, the formation of polyunsaturated species was observed: 1,3-butadiene, 1,3-cyclopentadiene, benzene, toluene, indene, and naphthalene. These results were compared with previous ones about the pyrolysis of n-dodecane, an n-alkane of similar size. The reactivity of both molecules was found to be very close. The alkane produces more olefins while the ester yields unsaturated oxygenated compounds.</p>
<p id="P2">A detailed kinetic model for the thermal decomposition of methyl decanoate has been generated using the version of software EXGAS which was updated to take into account the specific chemistry involved in the oxidation of methyl esters. This model contains 324 species and 3231 reactions. It provided a very good prediction of the experimental data obtained in jet-stirred reactor. The formation of the major products was analyzed. The kinetic analysis showed that the retro-ene reactions of intermediate unsaturated methyl esters are of importance in low reactivity systems.</p>
</div>
</front>
</TEI>
<affiliations><list><country><li>France</li>
</country>
<region><li>Grand Est</li>
<li>Lorraine (région)</li>
</region>
<settlement><li>Nancy</li>
</settlement>
<orgName><li>Centre national de la recherche scientifique</li>
<li>Laboratoire réactions et génie des procédés</li>
<li>Nancy-Université</li>
<li>Université de Lorraine</li>
</orgName>
</list>
<tree><country name="France"><region name="Grand Est"><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name>
</region>
<name sortKey="Battin Leclerc, Frederique" sort="Battin Leclerc, Frederique" uniqKey="Battin Leclerc F" first="Frédérique" last="Battin-Leclerc">Frédérique Battin-Leclerc</name>
<name sortKey="Glaude, Pierre Alexandre" sort="Glaude, Pierre Alexandre" uniqKey="Glaude P" first="Pierre-Alexandre" last="Glaude">Pierre-Alexandre Glaude</name>
<name sortKey="Warth, Valerie" sort="Warth, Valerie" uniqKey="Warth V" first="Valérie" last="Warth">Valérie Warth</name>
</country>
</tree>
</affiliations>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Lorraine/explor/LrgpV1/Data/Ncbi/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000269 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Ncbi/Checkpoint/biblio.hfd -nk 000269 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Wicri/Lorraine |area= LrgpV1 |flux= Ncbi |étape= Checkpoint |type= RBID |clé= PMC:3661903 |texte= Experimental and modeling study of the thermal decomposition of methyl decanoate }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Ncbi/Checkpoint/RBID.i -Sk "pubmed:23710078" \ | HfdSelect -Kh $EXPLOR_AREA/Data/Ncbi/Checkpoint/biblio.hfd \ | NlmPubMed2Wicri -a LrgpV1
![]() | This area was generated with Dilib version V0.6.32. | ![]() |