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Chemical Kinetics Laboratory Institute of Chemistry
ELTE Eötvös Loránd University
Address: 1117 Budapest Pázmány Péter sétány 1/A, Hungary
phone: +36-1-372-2500
room 145     extension 1108
room 146     extension 1109
room 147     extension 1201
room 153     extension 1909
room 118     extension 1047
fax: +36-1-372-2592
e-mail: turanyi@chem.elte.hu
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Our newest publication
Related YouTube video:    https://youtu.be/CGliv6JbzWc

https://youtu.be/CGliv6JbzWc

Sensitivity analysis results for ignition delay time (IDT) may be very different depending on the initial temperature, pressure and equivalence ratio φ, but similar in some regions of these variables. This phenomenon was investigated systematically by carrying out ignition simulations and local sensitivity calculations of methane−air mixtures using the Aramco-II-2016 mechanism at 14,417 combinations of initial temperature (changed between 500 and 3000 K), initial pressure (0.05−500 atm) and φ (0.05−8.0) values. The cluster analysis of the sensitivity vectors identified five large kinetically homogeneous regions. Each region has well defined borders in the (T, p φ) space and can be characterized by different sets of important reactions. The related kinetic scheme is very different in each region. Regions 1 and 2 are dominated by catalytic cycles based on species CH3O2/CH3O2H and HO2/H2O2/CH3O, respectively. In regions 3, 4, and 5 the H atoms are converted to CH3 in an identical chain branching sequence, but the back conversion is via three different routes. Literature experimental data on the IDTs of methane−air mixtures were sorted according to these five regions. Regions 1 to 5 contain 214, 328, 3, 0, and 237 experimental data points, respectively. In regions 1, 2 and 5 the data points are well reproduced by the Aramco-II-2016 mechanism, but little or no experimental information is available about kinetic regions 3 and 4. Further experimental exploration of the ignition of methane−air mixtures may aim the study of these regions. A similar approach can be used for the characterization of other combustion systems and sorting the related experimental data.
 
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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 FlameMaster, OpenSMOKE++ and ZeroRK. Also, Cantera 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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