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Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel

[+] Author Affiliations
I. Shafagh, K. J. Hughes, M. Pourkashanian, A. Williams

University of Leeds, Leeds, UK

Paper No. IMECE2009-11255, pp. 17-25; 9 pages
  • ASME 2009 International Mechanical Engineering Congress and Exposition
  • Volume 3: Combustion Science and Engineering
  • Lake Buena Vista, Florida, USA, November 13–19, 2009
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-4376-5 | eISBN: 978-0-7918-3863-1
  • Copyright © 2009 by ASME


Using Gaussian 03 [1] program the electronic structure of the C-14 methyl ester, C14 H28 O2 (methyl tridecanoate), one of the components of biodiesel and the species involved in the unimolecular and bimolecular decompositions of it were estimated. For the electronic calculations the density functional theory (DFT) at B3LYP/6-311G(d, p) level and complete basis set (CBS-QB3) were applied. Using the KHIMERA program [2], contributions from energies, harmonic vibrational frequencies and moments of inertia were utilized to construct modified Arrhenius rate expressions for bimolecular reactions. C7 H14 O2 was selected as a surrogate for the C14 H28 O2 fuel in order to study the bimolecular reactions with flame radicals. In the present work reactions of carbons number 5 and 6 of C7 H14 O2 , where carbon number 1 is the one single bonded to oxygen atom, with flame reactive radicals such as CH3 , HO2 and H were studied. The rate expressions for the cited reactions were estimated using transition state theory as implemented in KHIMERA, over the temperature 500–2000 K. Heat of reactions for unimolecular decompositions were also calculated and compared to those from Methyl Butanoate (MB).

Copyright © 2009 by ASME
Topics: Fuels , Ester , oxidation



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