An experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation
Identifieur interne : 000655 ( Main/Merge ); précédent : 000654; suivant : 000656An experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation
Auteurs : Kieran P. Somers [Irlande (pays)] ; John M. Simmie [Irlande (pays)] ; Fiona Gillespie [Irlande (pays)] ; Ultan Burke [Irlande (pays)] ; J. Connolly [Irlande (pays)] ; Wayne K. Metcalfe [Irlande (pays)] ; Frédérique Battin-Leclerc [France] ; Patricia Dirrenberger [France] ; Olivier Herbinet [France] ; Pierre Alexandre Glaude [France] ; Henry J. Curran [Irlande (pays)]Source :
- Proceedings of the Combustion Institute [ 1540-7489 ] ; 2013-01-01.
English descriptors
Abstract
An experimental ignition delay time study for the promising biofuel 2-methyl furan (2MF) was performed at equivalence ratios of 0.5, 1.0 and 2.0 for mixtures of 1% fuel in argon in the temperature range 1200-1800 K at atmospheric pressure. Laminar burning velocities were determined using the heat-flux method for mixtures of 2MF in air at equivalence ratios of 0.55-1.65, initial temperatures of 298-398 K and atmospheric pressure. A detailed chemical kinetic mechanism consisting of 2059 reactions and 391 species has been constructed to describe the oxidation of 2MF and is used to simulate experiment. Accurate reproduction of the experimental data has been obtained over all conditions with the developed mechanism. Rate of production and sensitivity analyses have been carried out to identify important consumption pathways of the fuel and key kinetic parameters under these conditions. The reactions of hydrogen atom with the fuel are highlighted as important under all experimental conditions studied, with abstraction by the hydrogen atom promoting reactivity and hydrogen atom addition to the furan ring inhibiting reactivity. This work, to the authors knowledge, is the first to combine theoretical and experimental work to describe the oxidation of any of the alkylated furans. The mechanism developed herein to describe 2MF combustion should also function as a sub-mechanism to describe the oxidation of 2,5-dimethyl furan whilst also providing key insights into the oxidation of this similar biofuel candidate.
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DOI: 10.1016/j.proci.2012.06.113
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ENSIC, 1 rue de Grandville BP 20451, 54001 Nancy Cedex</addrLine><country key="FR"></country></address><ref type="url">http://lrgp.univ-lorraine.fr/</ref></desc><listRelation><relation active="#struct-413289" type="direct"></relation><relation name="UMR7274" active="#struct-441569" type="direct"></relation></listRelation></org></tutelle><tutelle active="#struct-413289" type="indirect"><org type="institution" xml:id="struct-413289" status="VALID"><idno type="IdRef">157040569</idno><idno type="IdUnivLorraine">[UL]100--</idno><orgName>Université de Lorraine</orgName><orgName type="acronym">UL</orgName><date type="start">2012-01-01</date><desc><address><addrLine>34 cours Léopold - CS 25233 - 54052 Nancy cedex</addrLine><country key="FR"></country></address><ref type="url">http://www.univ-lorraine.fr/</ref></desc></org></tutelle><tutelle name="UMR7274" active="#struct-441569" type="indirect"><org type="institution" xml:id="struct-441569" status="VALID"><idno type="ISNI">0000000122597504</idno><idno type="IdRef">02636817X</idno><orgName>Centre National de la Recherche Scientifique</orgName><orgName type="acronym">CNRS</orgName><date type="start">1939-10-19</date><desc><address><country key="FR"></country></address><ref type="url">http://www.cnrs.fr/</ref></desc></org></tutelle></tutelles></hal:affiliation><country>France</country><placeName><settlement type="city">Nancy</settlement><settlement type="city">Metz</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region></placeName><orgName type="university">Université de Lorraine</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><author><name sortKey="Dirrenberger, Patricia" sort="Dirrenberger, Patricia" uniqKey="Dirrenberger P" first="Patricia" last="Dirrenberger">Patricia Dirrenberger</name><affiliation wicri:level="1"><hal:affiliation type="researchteam" xml:id="struct-400164" status="INCOMING"><orgName>KinCom</orgName><desc><address><country key="FR"></country></address></desc><listRelation><relation active="#struct-211875" type="direct"></relation><relation active="#struct-413289" type="indirect"></relation><relation name="UMR7274" active="#struct-441569" type="indirect"></relation></listRelation><tutelles><tutelle active="#struct-211875" type="direct"><org type="laboratory" xml:id="struct-211875" status="VALID"><idno type="IdRef">153068876</idno><idno type="RNSR">201320573K</idno><idno type="IdUnivLorraine">[UL]RQC--</idno><orgName>Laboratoire Réactions et Génie des Procédés</orgName><orgName type="acronym">LRGP</orgName><date type="start">2013-01-01</date><desc><address><addrLine>Université de Lorraine - ENSIC, 1 rue de Grandville BP 20451, 54001 Nancy Cedex</addrLine><country key="FR"></country></address><ref type="url">http://lrgp.univ-lorraine.fr/</ref></desc><listRelation><relation active="#struct-413289" type="direct"></relation><relation name="UMR7274" active="#struct-441569" type="direct"></relation></listRelation></org></tutelle><tutelle active="#struct-413289" type="indirect"><org type="institution" xml:id="struct-413289" status="VALID"><idno type="IdRef">157040569</idno><idno type="IdUnivLorraine">[UL]100--</idno><orgName>Université de Lorraine</orgName><orgName type="acronym">UL</orgName><date type="start">2012-01-01</date><desc><address><addrLine>34 cours Léopold - CS 25233 - 54052 Nancy cedex</addrLine><country key="FR"></country></address><ref type="url">http://www.univ-lorraine.fr/</ref></desc></org></tutelle><tutelle name="UMR7274" active="#struct-441569" type="indirect"><org type="institution" xml:id="struct-441569" status="VALID"><idno type="ISNI">0000000122597504</idno><idno type="IdRef">02636817X</idno><orgName>Centre National de la Recherche Scientifique</orgName><orgName type="acronym">CNRS</orgName><date type="start">1939-10-19</date><desc><address><country key="FR"></country></address><ref type="url">http://www.cnrs.fr/</ref></desc></org></tutelle></tutelles></hal:affiliation><country>France</country><placeName><settlement type="city">Nancy</settlement><settlement type="city">Metz</settlement><region type="region" nuts="2">Grand Est</region><region type="old region" nuts="2">Lorraine (région)</region></placeName><orgName type="university">Université de Lorraine</orgName></affiliation></author><author><name sortKey="Herbinet, Olivier" sort="Herbinet, Olivier" uniqKey="Herbinet O" first="Olivier" last="Herbinet">Olivier Herbinet</name><affiliation wicri:level="1"><hal:affiliation type="laboratory" xml:id="struct-211875" status="VALID"><idno type="IdRef">153068876</idno><idno type="RNSR">201320573K</idno><idno type="IdUnivLorraine">[UL]RQC--</idno><orgName>Laboratoire Réactions et Génie des Procédés</orgName><orgName type="acronym">LRGP</orgName><date type="start">2013-01-01</date><desc><address><addrLine>Université de Lorraine - 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Curran</name><affiliation wicri:level="1"><hal:affiliation type="laboratory" xml:id="struct-185617" status="INCOMING"><orgName>Combustion Chemistry Centre</orgName><orgName type="acronym">C3</orgName><desc><address><addrLine>Galway</addrLine><country key="IE"></country></address></desc><listRelation><relation active="#struct-61655" type="direct"></relation></listRelation><tutelles><tutelle active="#struct-61655" type="direct"><org type="institution" xml:id="struct-61655" status="VALID"><orgName>National University of Ireland [Dublin]</orgName><desc><address><addrLine>49 Merrion Square, Dublin 2</addrLine><country key="IE"></country></address><ref type="url">http://www.nui.ie/</ref></desc></org></tutelle></tutelles></hal:affiliation><country>Irlande (pays)</country></affiliation></author></analytic><idno type="DOI">10.1016/j.proci.2012.06.113</idno><series><title level="j">Proceedings of the Combustion Institute</title><idno type="ISSN">1540-7489</idno><imprint><date type="datePub">2013-01-01</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="mix" xml:lang="en"><term>2-methyl-furan</term><term>biofuel</term><term>ignition delay time</term><term>kinetic modelling</term><term>laminar burning velocity</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">An experimental ignition delay time study for the promising biofuel 2-methyl furan (2MF) was performed at equivalence ratios of 0.5, 1.0 and 2.0 for mixtures of 1% fuel in argon in the temperature range 1200-1800 K at atmospheric pressure. Laminar burning velocities were determined using the heat-flux method for mixtures of 2MF in air at equivalence ratios of 0.55-1.65, initial temperatures of 298-398 K and atmospheric pressure. A detailed chemical kinetic mechanism consisting of 2059 reactions and 391 species has been constructed to describe the oxidation of 2MF and is used to simulate experiment. Accurate reproduction of the experimental data has been obtained over all conditions with the developed mechanism. Rate of production and sensitivity analyses have been carried out to identify important consumption pathways of the fuel and key kinetic parameters under these conditions. The reactions of hydrogen atom with the fuel are highlighted as important under all experimental conditions studied, with abstraction by the hydrogen atom promoting reactivity and hydrogen atom addition to the furan ring inhibiting reactivity. This work, to the authors knowledge, is the first to combine theoretical and experimental work to describe the oxidation of any of the alkylated furans. The mechanism developed herein to describe 2MF combustion should also function as a sub-mechanism to describe the oxidation of 2,5-dimethyl furan whilst also providing key insights into the oxidation of this similar biofuel candidate.</div></front></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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