Development of small and accurate kinetic reaction mechanisms in combustion chemistry

Description of the research topic

The detailed reaction kinetic mechanisms developed for the combustion of natural gas, fractions of petroleum and biofuels contain several hundreds or thousands of species and reaction steps. However, the simulation of spatially inhomogeneous systems, such as internal combustion engines and burners of gas turbines, is infeasible with kinetic models containing more than a few dozens of species. Thus, it is necessary to greatly reduce the size of the detailed model by eliminating redundant species and reactions. Furthermore, in order to improve the accuracy of the reduced model, it is worth reoptimizing its influential Arrhenius parameters of by fitting the simulations results to experimental data. The aim of the proposed computational research is to develop small and accurate, class-leading combustion kinetic models by combined application of highly efficient model reduction [1] and model optimization [2] techniques developed by the supervisors. The applicant can also get involved in the development of even more efficient methods.

References:
1. Reduction of very large reaction mechanisms using methods based on simulation error minimization, T Nagy, T Turányi, Combustion and Flame 156 (2), 417-428, 2009.
2. Determination of rate parameters based on both direct and indirect measurements, T Turányi, T Nagy et al., International Journal of ChemicalKinetics 44 (5), 284-302, 2012.

Thesis supervisor: Tibor Nagy

Required language skills: English
Recommended language skills: Hungarian
Further requirements: Good knowledge of reaction kinetics and thermodynamics. Programming skills are beneficial, but not required.

How to Apply?

If you are interested apply here: [PhD] György Hevesy Doctoral School of Chemistry – Eötvös Loránd University (elte.hu)

For more information visite the following website: György Hevesy Doctoral School of Chemistry (elte.hu)

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