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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
fax: +36-1-372-2592

Our newest publication
Testing of NH3/H2 and NH3/syngas combustion mechanisms using a large amount of experimental data

A possible solution to improve the combustion properties of ammonia is to blend it with other fuels. Two of the most usually used co‑fuels are hydrogen and syngas (H2/CO). To investigate the chemistry of the co-combustion with these fuels, a large amount of indirect experimental data for the combustion of neat NH3, and NH3/H2 and NH3/syngas fuel mixtures were collected from the literature including ignition delay times measured in shock tubes, concentration measurements in jet stirred and flow reactors, and laminar burning velocity measurements. Altogether, 4898 data points (in 472 data series) were recorded which cover wide ranges of equivalence ratio, temperature, and pressure. These experimental data are available in data files in the ReSpecTh site ( The performances of 18 recently published detailed reaction mechanisms were quantitatively assessed using the collected experiments. There are significant differences between the performances of the models, and the performance of a mechanism may also vary significantly with the different types of experiments. The best‑performing mechanisms are POLIMI‑2020, KAUST‑2021, and Otomo‑2018 for NH3/H2 fuel mixtures, and Shrestha‑2021, Mei‑2021, and Mei‑2020 for NH3/syngas systems. The results indicate that further mechanism development is needed to reproduce the measurements more accurately. Local sensitivity analysis was carried out on the kinetic and thermodynamic parameters of the best‑performing mechanisms. Even though the investigated models have different parameter sets, the most important reactions and thermodynamic properties are similar. The most important reactions are not the same for the different types of experiments but most of them include the NH3, NH2, and/or NNH species. Among the thermodynamic parameters, model outputs are most sensitive to the data of NH3 and NH2.

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Our central computer code

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.

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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.

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