Using the GAUSSIAN 03 (Frisch et al., 2004, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT) program, the electronic structure of the C-14 and C-7 methyl esters, (methyl tridecanoate) and (methyl hexanoate), was estimated. For the electronic calculations, the density functional theory at the B3LYP/6-311G(d,p) level and the complete basis set (CBS-QB3) were applied. Bond dissociation energies for C-14 and C-7 esters were evaluated and compared with those of methyl butanoate, . Using the KHIMERA program (2007, KHIMERA04, Version 1.1, Motorola Inc; Novoselov et al., 2002, “CHIMERA: A Software Tool for Reaction Rate Calculations and Kinetics and Thermodynamics Analysis,” J. Comput. Chem., 23, pp. 1375–1389), contributions from energies, harmonic vibrational frequencies, and moments of inertia were utilized to construct modified Arrhenius rate expressions for bimolecular reactions. was selected as a surrogate for the fuel in order to study the bimolecular reactions with flame radicals. In the present work, reactions of carbon numbers 4 and 5 of , where carbon number 1 is the one single bonded to oxygen atom, with flame reactive radicals such as , , and H were studied where the rates for the reactions of other carbon sites can be obtained from studying methyl butanoate’s reactions. The rate expressions were estimated using transition state theory as implemented in KHIMERA over the temperature of 500–2000 K.
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March 2011
Research Papers
Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel
I. Shafagh,
I. Shafagh
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UK
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K. J. Hughes,
K. J. Hughes
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UK
Search for other works by this author on:
M. Pourkashanian
M. Pourkashanian
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UK
Search for other works by this author on:
I. Shafagh
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UK
K. J. Hughes
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UK
M. Pourkashanian
CFD Centre,
University of Leeds
, Leeds LS2 9JT, UKJ. Energy Resour. Technol. Mar 2011, 133(1): 011201 (7 pages)
Published Online: March 29, 2011
Article history
Received:
December 11, 2009
Revised:
January 21, 2011
Online:
March 29, 2011
Published:
March 29, 2011
Citation
Shafagh, I., Hughes, K. J., and Pourkashanian, M. (March 29, 2011). "Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel." ASME. J. Energy Resour. Technol. March 2011; 133(1): 011201. https://doi.org/10.1115/1.4003677
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