ELTE Chemical Kinetics Laboratory, Budapest, Hungary

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

fax: +36-1-372-2592
e-mail: turanyi@chem.elte.hu

Topics of research

Mechanism testing

Mechanism testing (also called mechanism validation) means that the performance of a reaction mechanism is tested against large number of published experimental data. The major part of the works is the assessment of the uncertainty of the data and the exclusion of presumably unreliable measurements.

Selected publications:

Olm et al.: Comparison of the performance of several recent hydrogen combustion mechanisms, Combust. Flame, 161, 2219-2234 (2014)

Olm et al.: Comparison of the performance of several recent syngas combustion mechanisms, Combust. Flame, 162, 1793-1812 (2015)

Kawka et al.: Comparison of detailed reaction mechanisms for homogeneous ammonia combustion, Zeitscrift für Physikalische Chemie, 234, 1329–1357 (2020)

Kovács et al.: Main sources of uncertainty in recent methanol/NOx combustion models, Int.J.Chem.Kinet., 53, 884-900 (2021)

Zhang et al.: Comparison of methane combustion mechanisms using shock tube and rapid compression machine ignition delay time measurements, Energy&Fuels, 35, 12329−12351 (2021)

Zhang et al.: Comparison of methane combustion mechanisms using laminar burning velocity measurements, Combust. Flame, 238, 111867 (2022)

Bolla et al.: Comparison and analysis of butanol combustion mechanisms, Energy&Fuels, 36, 11154–11176 (2022)

Szanthoffer et al.: Testing of NH3/H2 and NH3/syngas Combustion Mechanisms Using a Large Amount of Experimental Data, Applications in Energy and Combustion Science (AECS), 14, 100127 (2023)

Su et al.: Comparison of the performance of ethylene combustion mechanisms, Combust. Flame, 260, 113201 (2024)

Also, our mechanism optimization papers contain tables in which the performance of the obtained optimized mechanism is compared to 10-15 previously published reaction mechanism. For details, see the next section.

Mechanism optimization

Optimization of reaction mechanisms means that the important rate and thermodynamic parameters of a mechanism are fitted to experimental data within the the uncertainty limits of the parameters. The work includes the identification of the important parameters, assessment of the uncertainty of the experimental data and the assignment of the prior uncertainty domain of the important parameters.

Selected publications:

Turányi et al.: Determination of rate parameters based on both direct and indirect measurements, Int.J.Chem.Kinet., 44, 284–302(2012)

Nagy et al.: Uncertainty of the rate parameters of several important elementary reactions of the H2 and syngas combustion systems, Combust. Flame, 162, 2059-2076 (2015)

Varga et al.: Optimization of a hydrogen combustion mechanism using both direct and indirect measurements, Proc. Combust. Inst., 35, 589-596 (2015)

Varga et al.: Development of a joint hydrogen and syngas combustion mechanism based on an optimization approach, Int.J.Chem.Kinet., 48, 407–422 (2016)

Olm et al.: Development of an ethanol combustion mechanism based on a hierarchical optimization approach, Int.J.Chem.Kinet., 48, 423–441 (2016)

Olm et al., Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism, Combust. Flame, 186, 45-64 (2017)

Goitom et al.: Efficient numerical methods for the optimization of large kinetic reaction mechanisms, Combustion Theory Modelling, 26, 1071-1097 (2022)

Kovács et al.: A novel active parameter selection strategy for the efficient optimization of combustion mechanisms, Proc. Combust. Inst., 39, 5259-5267 (2023)

Interpretation of experimental data

Determination of rate parameters via least-squares-fitting to the experimental data. We offer the application of the toolbox that had been developed for mechanism optimization. It allows the integration of own experimental data with external published experimental data and results of theoretical works. This allows a higher level extraction of the information content of experimental data.

Selected publications:

Zsély et al.: Determination of rate parameters of cyclohexane and 1-hexene decomposition reactions, Energy, 43, 85-93(2012)

Varga et al.: Kinetic analysis of ethyl iodide pyrolysis based on shock tube measurements, Int.J.Chem.Kinet., 46, 295–304 (2014)

Samu et al.: Investigation of ethane pyrolysis and oxidation at high pressures using global optimization based on shock tube data, Proc. Combust. Inst., 36, 691–698 (2017)

Samu et al.: Determination of rate parameters based on NH2 concentration profiles measured in ammonia-doped methane/air flames, Fuel, 212, 679-683 (2018)

Buczkó et al.: Formation of NO in high temperature N2/O2/H2O mixtures - re-evaluation of rate coefficients, Energy & Fuels, 32, 10114–10120 (2018)

Kovács et al: Determination of rate parameters of key N/H/O elementary reactions based on H2/O2/NOx combustion experiments, Fuel, 264, 116720 (2020)

Methodology development

We have developed a series a methods for the investigation and reduction of detailed reaction mechanisms. Simulation error minimization (SEM) is the most efficient method for making skeleton mechanisms, in terms of the size of the final reduced mechanism at a predetermined fixed error level. Determination of the domain of uncertainty of the Arrhenius parameters from the temperature-dependent uncertainty of rate parameters is a crucial ingredient of the uncertainty analysis of chemical kinetic systems. We have developed a generalized HDMR method for the global uncertainty analysis of correlated parameters. Sheen and Manion suggested a method for the design of shock tube experiments based on differential entropy. Their method was modified and extended.

Selected publications:

Nagy & Turányi: Reduction of very large reaction mechanisms using methods based on simulation error minimization, Combust. Flame, 156, 417–428 (2009)

Nagy & Turányi: Uncertainty of Arrhenius parameters, Int. J. Chem. Kinet., 43, 359–378(2011)

Nagy & Turányi: Determination of the uncertainty domain of the Arrhenius parameters needed for the investigation of combustion kinetic models, Reliability Engineering and System Safety, 107, 29–34 (2012)

Valkó et al.: Investigation of the effect of correlated uncertain rate parameters on a model of hydrogen combustion using a generalized HDMR method, Proc. Combust. Inst., 36, 681-689 (2017)

Valkó et al.: Investigation of the effect of correlated uncertain rate parameters via the calculation of global and local sensitivity indices, J. Math.Chem., 56, 864-889 (2018)

Valkó et al.: Design of combustion experiments using differential entropy, Combustion Theory Modelling, in press (2022)

Systems biology

Most of our recent papers are in the field of combustion chemistry, but previously we published a series of systems biology works in collaboration with molecular biologists. These papers dealt with cell cycle modelling, bacterial chemotaxis models and HIV virion maturation.

Selected publications:

Lovrics et al.: Time scale and dimension analysis of a budding yeast cell cycle model, BMC Bioinformatics, 7:494(2006)

Lovrics et al.: Analysis of a budding yeast cell cycle model using the shapes of local sensitivity functions, Int.J.Chem.Kinet., 40, 710-720 (2008)

Danis & Turányi: Sensitivity analysis of bacterial chemotaxis models, Procedia Computer Science, 7, 233–234(2011)

Könnyü et al.: Gag-Pol Processing during HIV-1 Virion Maturation: a Systems Biology Approach, PLoS Comput. Biol., 9(6) e1003103 (2013)

Atmospheric chemistry

Previously we published a series of papers in the field of atmospheric chemistry and atmospheric modelling.

Selected publications:

Zádor et al.: Measurement and investigation of chamber radical sources in the European Photoreactor (EUPHORE), J.Atmos.Chem., 55, 147-166(2006) .

Lagzi et al.: Photochemical air pollutant formation in Hungary using an adaptive gridding technique, Int.J. Environment and Pollution, 36, 44-58(2009)

Mészáros et al.: Effect of the soil wetness state on the stomatal ozone fluxes over Hungary, Int.J. Environment and Pollution, 36, 180-194(2009)

Collection of combustion mechs

Testing combustion mechanisms and mechanism optimization included that we collected many recent mechanisms for the combustion of hydrogen, syngas, methanol, ethanol, methane, butanol and ammonia. Also, we collected several combustion NOx mechanisms.

The mechanism collection is available from web site http://respecth.hu

Mission Statement of ELTE ChemKinLab

Main features

k-evaluation Web site

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

Fluxviewer

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

Available from ReSpecTh.hu

Combustion mechanisms

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

ChemKinLab Research is inspiration.