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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

From both a climate and security of supply perspective, the aviation industry is investigating substitutes for kerosene fuel, e.g. methyl esters from bio-oils. Safety is paramount, and a thorough understanding of all aspects of alternative fuels is imperative. Here, quantum mechanical tools are used to provide enhanced kinetic and thermodynamic parameters for large methyl esters. A novel application of these tools to complex realistic fuels represented by a c14 ester represents a significant advance in the development of quantitative combustion mechanisms. In July 2011 this paper made the top ten of all full text downloads from this journal.