ELTE Eötvös Loránd University
1117 Budapest Pázmány Péter sétány 1/A, Hungary
room 637 extension 1108
room 638 extension 1109
room 643 extension 1909
e-mail: turanyi@chem.elte.hu
Identification of well-parameterised reaction steps
in detailed combustion mechanisms –
a case study of ammonia/air flames
Testing detailed combustion mechanisms typically concludes that some mechanisms reproduce the experimental data well at most conditions but are inaccurate at other conditions. However, other mechanisms may perform well under these conditions. A better mechanism (“mosaic mechanism”) may be obtained by identifying the overall best-performing mechanism and loaning the most important reaction steps and their rate parameters from another mechanism with good performance at the conditions where the overall best model is ill-performing. A new algorithm based on this approach is presented here, which is successfully applied using a comprehensive collection of NH3/air laminar burning velocity data (348 data points in 61 data series) and eight recent detailed NH3 combustion mechanisms. The suggested new mosaic mechanism is an improved version of the CEU-2022 mechanism and provides a better reproduction of the utilised data than the previously published mechanisms. The proposed algorithm can be applied to any chemical kinetics system and any other types of experiments. All data needed to apply the algorithm to various combustion systems are already available or can be generated with minimal human effort using the experimental data files, mechanisms, and codes available on the ReSpecTh (https://ReSpecTh.hu) website.
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 Cantera, FlameMaster, OpenSMOKE++ and ZeroRK. Also, Chemkin Pro is coming soon.
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 162026 data points in 3641 XML-format data files and it has 913 registered users.
ReSpecTh Kinetics Data Format Specification v2.5
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.