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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
    
A comprehensive uncertainty analysis was conducted on a recently proposed optimized detailed methanol/NOx combustion mechanism, focusing on its predictions for the experimental data used as targets in the optimization. The primary sources of model uncertainty in both the initial and the optimized mechanisms were compared. The propagation of uncertainties in kinetic and thermodynamic model parameters to the simulation results was investigated using approaches of varying complexity. Both absolute model uncertainties and, as a novelty, those normalized by experimental uncertainties were considered. The effect of correlation among the Arrhenius parameters in optimized reactions was examined through local uncertainty analysis. Accounting for parameter correlations yielded a more accurate representation of model uncertainty, although using the temperature-average of the uncertainty parameters also provided a reasonable approximation. The impact of correlations among all kinetic parameters was assessed using global uncertainty analysis with Monte Carlo sampling, which supported these conclusions. The analyses demonstrated that parameter optimization can significantly reduce model uncertainty. On average, the root-mean-square model uncertainty, normalized by the experimental uncertainty, decreased from a factor of 5.5 to 2.4 upon optimization. The dominant uncertainty contributions from the CH2O + NO2 = HONO +HCO and CH3OH + NO2 = HONO + CH2OH reactions were effectively eliminated in the process. However, reactions involving the CH2OH radical with NO2, NO, HNO, and O2 remained significant sources of uncertainty. To further reduce the model uncertainty, future research should focus on these reactions. This includes indirect experimental measurements sensitive to these pathways, as well as direct measurements or theoretical calculations of their rate coefficients.
 
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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