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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
TOC_diff_entropy
Large amount of experimental data for laminar burning velocity (LBV) measurements of methane (+H2/CO) − oxygen − diluent mixtures (5500 data points in 646 datasets) covering wide ranges of equivalence ratio, diluent ratio, cold side temperature and pressure were collected from 111 publications. The diluents included N2 , H2O, CO2 , Ar and He. The data files are available on the ReSpecTh site (http://respecth.hu). Performances of 12 methane combustion mechanisms on reproducing these LBV
measurements were analyzed according to experiment types and conditions. Most mechanisms could predict well the LBVs for stoichiometric and fuel-lean mixtures and for diluent ratios higher than 60%. The performances of several mechanisms were relatively poor at other conditions. Focusing on the operating conditions of natural gas engines, we recommend the application of mechanisms FFCM-I-2016, SanDiego-2014, and NUIG1.1-2021 for engine simulations. Mechanisms Aramco-II-2016, Konnov-2009, Caltech-2015 and Glarborg-2018 have the lowest average errors for the reproduction of all available methane LBV data.
Using local sensitivity analysis on the most accurate mechanisms, we identified 29 important elementary reactions, which, however, were not present in all the 12 mechanisms. We also collected large amount of directly measured and theoretically calculated rate coefficients for these reactions and compared them with the rate coefficients used in the 12 mechanisms. Reactions found important in any of the Aramco-II-2016, Konnov-2009 and Glarborg-2018 mechanisms, but missing from the Aramco-II-2016, Konnov-2009, Glarborg-2018, Caltech-2015, FFCM-I-2016 and NUIG1.1-2021 mechanisms were added to these six mech-
anisms to investigate if the extended mechanism performs better than the original one. Some of the extended mechanisms became the best performing mechanisms.
 
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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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