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Chemical Kinetics Laboratory Institute of Chemistry
ELTE Eötvös Loránd University
Street address:
1117 Budapest Pázmány Péter sétány 1/A, Hungary
phone: +36-1-372-2500
room 637     extension 1108
room 638     extension 1109
room 643     extension 1909
fax: +36-1-372-2592
e-mail: turanyi@chem.elte.hu
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Our newest publication
Local sensitivity coefficients and parameter uncertainties are commonly used to guide the selection of parameters in the optimization of combustion kinetic models. In this study, we proposed two additional factors that influence parameter importance and can be utilized for active parameter selection in optimization workflows: the experimental uncertainty and the deviation between experimental and simulated results. Based on these factors, we proposed four novel impact measures for parameter ranking. These were benchmarked against two commonly used methods by constructing hierarchical optimization strategies of a methanol/NOx mechanism involving ten parameters and a large experimental dataset. Results showed that measures which did not incorporate uncertainty information led to the steepest initial reduction in the error function. However, over the full course of optimization, methods considering uncertainty achieved better overall performance, despite following similar improvement trends. Among all evaluated strategies, one of the newly introduced measures - based on error function derivatives and uncertainty information - demonstrated the most consistent performance in reducing posterior uncertainties.

 
Our central computer code
Optima++

Optima++ is a general framework for manipulating experimental data related to combustion chemistry, carrying out simulations of such experiments, performing model optimization and analysis, and providing auxiliary features for the above tasks. Optima++ is able to handle simulation codes Cantera, FlameMaster, OpenSMOKE++ and ZeroRK. Also, Chemkin Pro is coming soon.

An interactive web site, where the users may find Arrhenius parameters of gas phase elementary reactions determined in direct measurements, theoretical calculations or have been used in modelling studies. The users may recalculate the uncertainty limits of the rate coefficients. The editors have the right to upload data sheets for new reactions and to add, delete or modify existing data sheets. The editor status may be granted to any registered user upon request to the administrator.

Visit k-evaluation web page

Reaction fluxes of a combustion simulation can be visualized in the forms of still pictures and videos.


Available from ReSpecTh.hu

We maintain a collection of a series of  Chemkin-format reaction mechanisms for the combustion of the following fuels:
hydrogen, syngas, methanol, ethanol, methane, butanol, fuels+NOx.


Available from ReSpecTh.hu

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