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Contact info
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
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
e-mail: turanyi@chem.elte.hu
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Our newest publication
Identification of homogeneous chemical kinetic regimes of methane-air ignition
Éva Valkó, Máté Papp, Peng Zhang, Tamás Turányi
Proc. Combust. Inst., 39, available online (2023)
Proc. Combust. Inst., 39, available online (2023)
Related YouTube video: 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.
Our central computer code
Optima++ v2.1.0 (3 May, 2021)
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.
Collection of experimental data
Last updated: 2 December, 2020
ReSpecTh is an information system of the ELKH-ELTE Complex Chemical Systems Research Group, prepared in collaboration with the ELTE Laboratory of Molecular Structure and Dynamics and the ELTE Chemical Kinetics Laboratory. ChemKinLab maintains the Reaction Kinetics (Re) branch. Currently this combustion chemistry database contains 111265 data points in 2397 XML-format data files.
Summary table
ReSpecTh Kinetics Data Format Specification v2.3
Tutorial videos
A series of tutorial videos were created on the efficient creation combustion data files, validation of combustion mechanisms, and using our codes on computer clusters. Also, a Hungarian language video describes the research opportunities in our lab for ELTE undergraduate students.
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.
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.