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Specificities Related to Detailed Kinetic Models for the Combustion of Oxygenated Fuels Components

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Cleaner Combustion

Part of the book series: Green Energy and Technology ((GREEN))

Abstract

This article presents the specific classes of reactions considered for modeling the oxidation of the two types of oxygenated molecules which are the most usually considered in biofuels: alcohols and esters. Using models for hydrocarbon oxidation as a reference, this paper also reports the major changes to be considered for the kinetic data of the main reaction classes which are the same as those taken into account for non-oxygenated reactants. Details are given in the case of hydrogen atom abstractions, radical decompositions by β-scission, RO2· radical chemistry, with especially intramolecular isomerizations, and reactions leading to unsaturated products and HO2 radicals.

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Notes

  1. 1.

    Primary OH group: –CH2–OH, secondary: –CH–OH, tertiary: –C–OH.

  2. 2.

    Primary H-atom: –CH2–H, secondary: –CH–H, tertiary: –C–H.

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Acknowledgments

This work was made in the frame of COST Action CM0901. F. Battin-Leclerc and P. A. Glaude thank the European Commission (“Clean ICE” ERC Advanced Research Grant) for financial support.

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Authors and Affiliations

  1. Laboratoire Réactions et Génie des Procédés, CNRS, Université de Lorraine, ENSIC, 1 rue grandville,, 54000, Nancy, France

    Frédérique Battin-Leclerc & Pierre A. Glaude

  2. Combustion Chemistry Centre, National University of Ireland, Galway, University Road, Galway, Ireland

    Henry Curran

  3. Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Piazza L. da Vinci, 32, 20133, Milan, Italy

    Tiziano Faravelli

Authors
  1. Frédérique Battin-Leclerc
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  2. Henry Curran
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  3. Tiziano Faravelli
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  4. Pierre A. Glaude
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Correspondence to Frédérique Battin-Leclerc .

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Editors and Affiliations

  1. Laboratoire Reactions et Genie des Proce, ENSIC, Nancy Cedex, France

    Frédérique Battin-Leclerc

  2. Combustion Chemistry Centre, National University of Ireland, Galway, Ireland

    John M. Simmie

  3. Department of Energy Sciences, Division, University of Lund, Lund, Sweden

    Edward Blurock

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Battin-Leclerc, F., Curran, H., Faravelli, T., Glaude, P.A. (2013). Specificities Related to Detailed Kinetic Models for the Combustion of Oxygenated Fuels Components. In: Battin-Leclerc, F., Simmie, J., Blurock, E. (eds) Cleaner Combustion. Green Energy and Technology. Springer, London. https://doi.org/10.1007/978-1-4471-5307-8_4

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