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Details of Grant 

EPSRC Reference: GR/M18546/01
Title: MOLECULAR MODELLING OF ALKYL RADICAL REACTIONS IMPORTANT IN COMBUSTION
Principal Investigator: Hillier, Professor I
Other Investigators:
Pilling, Professor M
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Victoria University of Manchester, The
Scheme: Standard Research (Pre-FEC)
Starts: 20 September 1999 Ends: 19 September 2002 Value (£): 148,962
EPSRC Research Topic Classifications:
Combustion
EPSRC Industrial Sector Classifications:
Aerospace, Defence and Marine Transport Systems and Vehicles
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The combustion of large alkanes involves the generation of alkly radicals via several reactions. The alkyl radicals then dissociate, isomerise, or react with oxygen to produce a variety of intermediates. The detailed course of the combustion process is intimately linked to the reaction of these radicals and is important in understanding auto-ignition, the reactions in alkane flames, and droplet combustion. However, there is poor understanding of the basic determinants of the rate coefficients for these alkyl radical reactions, especially for the larger radicals. To help remedy this situation, molecular modelling methods based upon a binitio electronic structure calculations will be used to study the dissociation and isomerisation of alkyl radicals important in combustion processes. The approach will be tested for small radicals, where the experimental database is good, but the main target will be larger radicals (>C5), where experimental data for the various possible reaction steps are difficult to obtain. To treat such species, new computational techniques will be employed, based upon hybrid techniques to calculate the potential energy surfaces, and variational transition state theory to predict rate constants. These results will be employed to construct a database of rate parameters for use in combustion models.
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