Literature DB >> 23814505

A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation.

Kieran P Somers1, John M Simmie, Fiona Gillespie, Ultan Burke, Jessica Connolly, Wayne K Metcalfe, Frédérique Battin-Leclerc, Patricia Dirrenberger, Olivier Herbinet, Pierre-Alexandre Glaude, Henry J Curran.   

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.

Entities:  

Keywords:  2-methyl furan; biofuel; ignition delay time; kinetic modelling; laminar burning velocity

Year:  2013        PMID: 23814505      PMCID: PMC3695553          DOI: 10.1016/j.proci.2012.06.113

Source DB:  PubMed          Journal:  Proc Combust Inst        ISSN: 1540-7489            Impact factor:   3.757


  8 in total

1.  Efficient production of the liquid fuel 2,5-dimethylfuran from fructose using formic acid as a reagent.

Authors:  Todsapon Thananatthanachon; Thomas B Rauchfuss
Journal:  Angew Chem Int Ed Engl       Date:  2010-09-03       Impact factor: 15.336

2.  Highly selective decarbonylation of 5-(hydroxymethyl)furfural in the presence of compressed carbon dioxide.

Authors:  Frank M A Geilen; Thorsten vom Stein; Barthel Engendahl; Sonja Winterle; Marcel A Liauw; Jürgen Klankermayer; Walter Leitner
Journal:  Angew Chem Int Ed Engl       Date:  2011-06-09       Impact factor: 15.336

3.  Ab initio study of the decomposition of 2,5-dimethylfuran.

Authors:  John M Simmie; Wayne K Metcalfe
Journal:  J Phys Chem A       Date:  2011-07-25       Impact factor: 2.781

4.  Metal chlorides in ionic liquid solvents convert sugars to 5-hydroxymethylfurfural.

Authors:  Haibo Zhao; Johnathan E Holladay; Heather Brown; Z Conrad Zhang
Journal:  Science       Date:  2007-06-15       Impact factor: 47.728

5.  An experimental and kinetic investigation of premixed furan/oxygen/argon flames.

Authors:  Zhenyu Tian; Tao Yuan; Rene Fournet; Pierre-Alexandre Glaude; Baptiste Sirjean; Frédérique Battin-Leclerc; Kuiwen Zhang; Fei Qi
Journal:  Combust Flame       Date:  2011-04       Impact factor: 4.185

6.  Production of dimethylfuran for liquid fuels from biomass-derived carbohydrates.

Authors:  Yuriy Román-Leshkov; Christopher J Barrett; Zhen Y Liu; James A Dumesic
Journal:  Nature       Date:  2007-06-21       Impact factor: 49.962

7.  Simple chemical transformation of lignocellulosic biomass into furans for fuels and chemicals.

Authors:  Joseph B Binder; Ronald T Raines
Journal:  J Am Chem Soc       Date:  2009-02-11       Impact factor: 15.419

8.  Formation enthalpies and bond dissociation energies of alkylfurans. The strongest CX bonds known?

Authors:  John M Simmie; Henry J Curran
Journal:  J Phys Chem A       Date:  2009-04-30       Impact factor: 2.781

  8 in total
  3 in total

1.  Measuring the effectiveness of high-performance Co-Optima biofuels on suppressing soot formation at high temperature.

Authors:  Samuel Barak; Ramees K Rahman; Sneha Neupane; Erik Ninnemann; Farhan Arafin; Andrew Laich; Anthony C Terracciano; Subith S Vasu
Journal:  Proc Natl Acad Sci U S A       Date:  2020-02-03       Impact factor: 11.205

2.  A comprehensive experimental and detailed chemical kinetic modelling study of 2,5-dimethylfuran pyrolysis and oxidation.

Authors:  Kieran P Somers; John M Simmie; Fiona Gillespie; Christine Conroy; Gráinne Black; Wayne K Metcalfe; Frédérique Battin-Leclerc; Patricia Dirrenberger; Olivier Herbinet; Pierre-Alexandre Glaude; Philippe Dagaut; Casimir Togbé; Kenji Yasunaga; Ravi X Fernandes; Changyoul Lee; Rupali Tripathi; Henry J Curran
Journal:  Combust Flame       Date:  2013-11-01       Impact factor: 4.185

3.  Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography - Part II: 2-Methylfuran.

Authors:  Luc-Sy Tran; Casimir Togbé; Dong Liu; Daniel Felsmann; Patrick Oßwald; Pierre-Alexandre Glaude; René Fournet; Baptiste Sirjean; Frédérique Battin-Leclerc; Katharina Kohse-Höinghaus
Journal:  Combust Flame       Date:  2014-03-01       Impact factor: 4.185

  3 in total

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