| EPSRC Reference: |
GR/M18546/01 |
| Title: |
MOLECULAR MODELLING OF ALKYL RADICAL REACTIONS IMPORTANT IN COMBUSTION |
| Principal Investigator: |
Hillier, Professor I |
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| Department: |
Chemistry |
| Organisation: |
Victoria University of Manchester, The |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
20 September 1999 |
Ends: |
19 September 2002 |
Value (£): |
148,962
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Aerospace, Defence and Marine |
Transport Systems and Vehicles |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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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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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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