| Title: |
A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation |
| Authors: |
P. Somers, Kieran; M. Simmie, John; Gillespie, Fiona; Conroy, Christine; Black, Grainne; K. Metcalfe, Wayne; Battin-Leclerc, Frédérique; Dirrenberger, Patricia; Herbinet, Olivier; Glaude, Pierre-Alexandre; Dagaut, Philippe; Togbé, Casimir; Yasunaga, Kenji; X. Fernandes, Ravi; Lee, Changyoul; Tripathi, Rupali; J. Curran, Henry |
| Contributors: |
Combustion Chemistry Centre (C3); National University of Ireland Galway (NUI Galway); Laboratoire Réactions et Génie des Procédés (LRGP); Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS); Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE); Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences de l'Ingénierie et des Systèmes - CNRS Ingénierie (INSIS - CNRS); National Defense Academy of Japan (NDA); Physico-Chemical Fundamentals of Combustion; RWTH Aachen University = Rheinisch-Westfälische Technische Hochschule Aachen (RWTH Aachen); This workwas partially initiated by interactions arising out of COST Action CM0901, Detailed Chemical Kinetic Models for Cleaner Combustion. It was partially funded by the R'egion Lorraine and the European Research Council through the "Clean ICE" Advanced Research Grant. FG thanks CM0901 for the award of a Short Term Scientific Mission scholarship. KPS and FG would like to acknowledge the support of Science Foundation Ireland under grant number 08/IN1./I2055 as part of their Principal Investigator Awards. KPS and JMS acknowledge the provision of computational resources from the e-Irish National Infrastructure programme, e- INIS, and the Irish Centre for High-End Computing, ICHEC. At CNRS Orleans, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013) / ERC grant agreement no. 291049 2G-CSafe. The authors thank the Cluster of Excellence "Tailor Made Fuels from Biomass", which is funded by 57 the Excellence Initiative by the German federal and state governments to promote science and research at German universities.We would like to thank Prof.Matthias Olzmann and Phillip Friese (Karlsruhe Institute of Technology) for sharing their unpublished shock tube data, and Ultan Burke (NUI Galway) for useful discussions on the modelling of shock tube results.; European Project: 227669,EC:FP7:ERC,ERC-2008-AdG,CLEAN-ICE(2008); European Project: 291049,EC:FP7:ERC,ERC-2011-ADG_20110209,2G-CSAFE(2011) |
| Source: |
ISSN: 0010-2180 ; Combustion and Flame ; https://hal.science/hal-00875807 ; Combustion and Flame, 2013, 160 (11), pp.2291-2318. ⟨10.1016/j.combustflame.2013.06.007⟩. |
| Publisher Information: |
CCSD; Elsevier |
| Publication Year: |
2013 |
| Collection: |
Université de Lorraine: HAL |
| Subject Terms: |
Detailed chemical kinetic modelling; Shock tube; 5-Dimethylfuran; Jet-stirred reactor; Laminar burning velocity; Biofuel; [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry |
| Description: |
International audience ; The pyrolytic and oxidative behaviour of the biofuel 2,5-dimethylfuran (25DMF) has been studied in a range of experimental facilities in order to investigate the relatively unexplored combustion chemistry of the title species and to provide combustor relevant experimental data. The pyrolysis of 25DMF has been re-investigated in a shock tube using the single-pulse method for mixtures of 3% 25DMF in argon, at temperatures from 1200 to 1350 K, pressures from 2 to 2.5 atm and residence times of approximately 2 ms. Ignition delay times for mixtures of 0.75% 25DMF in argon have been measured at atmospheric pressure, temperatures of 1350-1800 K at equivalence ratios (phi) of 0.5, 1.0 and 2.0 along with auto-ignition measurements for stoichiometric fuel in air mixtures of 25DMF at 20 and 80 bar, from 820 to 1210 K. This is supplemented with an oxidative speciation study of 25DMF in a jet-stirred reactor (JSR) from 770 to 1220 K, at 10.0 atm, residence times of 0.7 s and at phi = 0.5, 1.0 and 2.0. Laminar burning velocities for 25DMF-air mixtures have been measured using the heat-flux method at unburnt gas temperatures of 298 and 358 K, at atmospheric pressure from phi = 0.6-1.6. These laminar burning velocity measurements highlight inconsistencies in the current literature data and provide a validation target for kinetic mechanisms. A detailed chemical kinetic mechanism containing 2768 reactions and 545 species has been simultaneously developed to describe the combustion of 25DMF under the experimental conditions described above. Numerical modelling results based on the mechanism can accurately reproduce the majority of the experimental data. At high temperatures, a hydrogen atom transfer reaction is found to be the dominant unimolecular decomposition pathway of 25DMF. The reactions of hydrogen atom with the fuel are also found to be important in predicting pyrolysis and ignition delay time experiments. Numerous proposals are made on the mechanism and kinetics of the previously unexplored ... |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| Relation: |
info:eu-repo/grantAgreement/EC/FP7/227669/EU/Detailed chemical kinetic models for cleaner internal combustion engines/CLEAN-ICE; info:eu-repo/grantAgreement/EC/FP7/291049/EU/Combustion of Sustainable Alternative Fuels for Engines used in aeronautics and automotives/2G-CSAFE |
| DOI: |
10.1016/j.combustflame.2013.06.007 |
| Availability: |
https://hal.science/hal-00875807; https://hal.science/hal-00875807v1/document; https://hal.science/hal-00875807v1/file/25DMF_CNF.pdf; https://doi.org/10.1016/j.combustflame.2013.06.007 |
| Rights: |
info:eu-repo/semantics/OpenAccess |
| Accession Number: |
edsbas.2F640B |
| Database: |
BASE |