Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography - Part I: Furan.
Identifieur interne : 000042 ( PubMed/Curation ); précédent : 000041; suivant : 000043Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography - Part I: Furan.
Auteurs : Dong Liu [Allemagne] ; Casimir Togbé [Allemagne] ; Luc-Sy Tran [France] ; Daniel Felsmann [Allemagne] ; Patrick O Wald [Allemagne] ; Patrick Nau [Allemagne] ; Julia Koppmann [Allemagne] ; Alexander Lackner [Allemagne] ; Pierre-Alexandre Glaude [France] ; Baptiste Sirjean [France] ; René Fournet [France] ; Frédérique Battin-Leclerc [France] ; Katharina Kohse-Höinghaus [Allemagne]Source :
- Combustion and flame [ 0010-2180 ] ; 2014.
Abstract
Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has - to the best of our knowledge - not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argon-diluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.
DOI: 10.1016/j.combustflame.2013.05.028
PubMed: 24518999
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sort="Liu, Dong" uniqKey="Liu D" first="Dong" last="Liu">Dong Liu</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author><author><name sortKey="Togbe, Casimir" sort="Togbe, Casimir" uniqKey="Togbe C" first="Casimir" last="Togbé">Casimir Togbé</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author><author><name sortKey="Tran, Luc Sy" sort="Tran, Luc Sy" uniqKey="Tran L" first="Luc-Sy" 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sort="O Wald, Patrick" uniqKey="O Wald P" first="Patrick" last="O Wald">Patrick O Wald</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author><author><name sortKey="Nau, Patrick" sort="Nau, Patrick" uniqKey="Nau P" first="Patrick" last="Nau">Patrick Nau</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author><author><name sortKey="Koppmann, Julia" sort="Koppmann, Julia" uniqKey="Koppmann J" first="Julia" last="Koppmann">Julia Koppmann</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author><author><name sortKey="Lackner, Alexander" sort="Lackner, Alexander" uniqKey="Lackner A" first="Alexander" last="Lackner">Alexander Lackner</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></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="1"><nlm:affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex</wicri:regionArea></affiliation></author><author><name sortKey="Sirjean, Baptiste" sort="Sirjean, Baptiste" uniqKey="Sirjean B" first="Baptiste" last="Sirjean">Baptiste Sirjean</name><affiliation wicri:level="1"><nlm:affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex</wicri:regionArea></affiliation></author><author><name sortKey="Fournet, Rene" sort="Fournet, Rene" uniqKey="Fournet R" first="René" last="Fournet">René Fournet</name><affiliation wicri:level="1"><nlm:affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex</wicri:regionArea></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="1"><nlm:affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex</wicri:regionArea></affiliation></author><author><name sortKey="Kohse Hoinghaus, Katharina" sort="Kohse Hoinghaus, Katharina" uniqKey="Kohse Hoinghaus K" first="Katharina" last="Kohse-Höinghaus">Katharina Kohse-Höinghaus</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld</wicri:regionArea></affiliation></author></analytic><series><title level="j">Combustion and flame</title><idno type="ISSN">0010-2180</idno><imprint><date when="2014" type="published">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has - to the best of our knowledge - not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argon-diluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.</div></front></TEI><pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">24518999</PMID><DateCreated><Year>2014</Year><Month>2</Month><Day>12</Day></DateCreated><DateRevised><Year>2015</Year><Month>9</Month><Day>1</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Print">0010-2180</ISSN><JournalIssue CitedMedium="Print"><Volume>161</Volume><Issue>3</Issue><PubDate><Year>2014</Year><Month>Mar</Month><Day>1</Day></PubDate></JournalIssue><Title>Combustion and flame</Title><ISOAbbreviation>Combust Flame</ISOAbbreviation></Journal><ArticleTitle>Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography - Part I: Furan.</ArticleTitle><Pagination><MedlinePgn>748-765</MedlinePgn></Pagination><Abstract><AbstractText>Fuels of the furan family, i.e. furan itself, 2-methylfuran (MF), and 2,5-dimethylfuran (DMF) are being proposed as alternatives to hydrocarbon fuels and are potentially accessible from cellulosic biomass. While some experiments and modeling results are becoming available for each of these fuels, a comprehensive experimental and modeling analysis of the three fuels under the same conditions, simulated using the same chemical reaction model, has - to the best of our knowledge - not been attempted before. The present series of three papers, detailing the results obtained in flat flames for each of the three fuels separately, reports experimental data and explores their combustion chemistry using kinetic modeling. The first part of this series focuses on the chemistry of low-pressure furan flames. Two laminar premixed low-pressure (20 and 40 mbar) flat argon-diluted (50%) flames of furan were studied at two equivalence ratios (φ=1.0 and 1.7) using an analytical combination of high-resolution electron-ionization molecular-beam mass spectrometry (EI-MBMS) in Bielefeld and gas chromatography (GC) in Nancy. The time-of-flight MBMS with its high mass resolution enables the detection of both stable and reactive species, while the gas chromatograph permits the separation of isomers. Mole fractions of reactants, products, and stable and radical intermediates were measured as a function of the distance to the burner. A single kinetic model was used to predict the flame structure of the three fuels: furan (in this paper), 2-methylfuran (in Part II), and 2,5-dimethylfuran (in Part III). A refined sub-mechanism for furan combustion, based on the work of Tian et al. [Combustion and Flame 158 (2011) 756-773] was developed which was then compared to the present experimental results. Overall, the agreement is encouraging. The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species. It is seen that the predominant furan consumption pathway is initiated by H-addition on the carbon atom neighboring the O-atom with acetylene as one of the dominant products.</AbstractText></Abstract><AuthorList><Author><LastName>Liu</LastName><ForeName>Dong</ForeName><Initials>D</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Togbé</LastName><ForeName>Casimir</ForeName><Initials>C</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Tran</LastName><ForeName>Luc-Sy</ForeName><Initials>LS</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Felsmann</LastName><ForeName>Daniel</ForeName><Initials>D</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Oßwald</LastName><ForeName>Patrick</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Nau</LastName><ForeName>Patrick</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Koppmann</LastName><ForeName>Julia</ForeName><Initials>J</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Lackner</LastName><ForeName>Alexander</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author><Author><LastName>Glaude</LastName><ForeName>Pierre-Alexandre</ForeName><Initials>PA</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Sirjean</LastName><ForeName>Baptiste</ForeName><Initials>B</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Fournet</LastName><ForeName>René</ForeName><Initials>R</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Battin-Leclerc</LastName><ForeName>Frédérique</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>Laboratoire Réactions et Génie des Procédés (LRGP), CNRS, Université de Lorraine, ENSIC, 1 rue Grandville, BP 20451, 54001 Nancy Cedex, France.</Affiliation></AffiliationInfo></Author><Author><LastName>Kohse-Höinghaus</LastName><ForeName>Katharina</ForeName><Initials>K</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany.</Affiliation></AffiliationInfo></Author></AuthorList><Language>ENG</Language><GrantList><Grant><GrantID>227669</GrantID><Agency>European Research Council</Agency><Country>International</Country></Grant></GrantList><PublicationTypeList><PublicationType UI="">JOURNAL ARTICLE</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><MedlineTA>Combust Flame</MedlineTA><NlmUniqueID>9891739</NlmUniqueID><ISSNLinking>0010-2180</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">Furan</Keyword><Keyword MajorTopicYN="N">detailed kinetic model</Keyword><Keyword MajorTopicYN="N">gas chromatography</Keyword><Keyword MajorTopicYN="N">low-pressure flame</Keyword><Keyword MajorTopicYN="N">molecular-beam mass spectrometry</Keyword><Keyword MajorTopicYN="N">quantum cascade laser thermometry</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2014</Year><Month>2</Month><Day>13</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2014</Year><Month>2</Month><Day>13</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2014</Year><Month>2</Month><Day>13</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1016/j.combustflame.2013.05.028</ArticleId><ArticleId IdType="pubmed">24518999</ArticleId><ArticleId IdType="pmc">PMC3837219</ArticleId><ArticleId IdType="mid">EMS54900</ArticleId></ArticleIdList><pmc-dir>nihms</pmc-dir>
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