Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate

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A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is ... continued below

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PDF-file: 83 pages; size: 0.7 Mbytes

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Herbinet, O; Pitz, W J & Westbrook, C K September 20, 2007.

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A detailed chemical kinetic mechanism has been developed and used to study the oxidation of methyl decanoate, a surrogate for biodiesel fuels. This model has been built by following the rules established by Curran et al. for the oxidation of n-heptane and it includes all the reactions known to be pertinent to both low and high temperatures. Computed results have been compared with methyl decanoate experiments in an engine and oxidation of rapeseed oil methyl esters in a jet stirred reactor. An important feature of this mechanism is its ability to reproduce the early formation of carbon dioxide that is unique to biofuels and due to the presence of the ester group in the reactant. The model also predicts ignition delay times and OH profiles very close to observed values in shock tube experiments fueled by n-decane. These model capabilities indicate that large n-alkanes can be good surrogates for large methyl esters and biodiesel fuels to predict overall reactivity, but some kinetic details, including early CO{sub 2} production from biodiesel fuels, can be predicted only by a detailed kinetic mechanism for a true methyl ester fuel. The present methyl decanoate mechanism provides a realistic kinetic tool for simulation of biodiesel fuels.

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PDF-file: 83 pages; size: 0.7 Mbytes

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  • Journal Name: Combustion and Flame, vol. 154, no. 3, March 10, 2008, pp. 507-528; Journal Volume: 154; Journal Issue: 3

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  • Report No.: UCRL-JRNL-234862
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 943836
  • Archival Resource Key: ark:/67531/metadc895307

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • September 20, 2007

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  • Sept. 27, 2016, 1:39 a.m.

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  • Nov. 23, 2016, 3:04 p.m.

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Herbinet, O; Pitz, W J & Westbrook, C K. Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate, article, September 20, 2007; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc895307/: accessed November 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.