ELTE Chemical Kinetics Laboratory, Budapest, Hungary

Contact info

Chemical Kinetics Laboratory Institute of Chemistry
ELTE Eötvös Loránd University

Street address:
1117 Budapest Pázmány Péter sétány 1/A, Hungary

phone: +36-1-372-2500
room 637     extension 1108
room 638     extension 1109
room 643     extension 1909

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

Home

Our newest publication

Optimization of a methanol/NOx combustion mechanism based on a large amount of experimental data

Márton Kovács, Máté Papp, András Gy. Szanthoffer, István Gy. Zsély, Tibor Nagy, Tamás Turányi

Fuel, 375, 132544 (2024)

https://doi.org/10.1016/j.fuel.2024.132544

Investigating the methanol (CH3OH) / nitrogen-oxides (NOx) combustion system is an important task since methanol is a promising alternative to fossil fuels, and its interactions with nitrogen oxides are significant due to environmental effects. The performances of the recently available detailed mechanisms in simulating the experimental results are still unsatisfactory. The aim of this work is to develop a more reliable reaction mechanism using parameter optimization. First, the Glarborg-2018 mechanism was updated with the rate parameters of the previously optimized H2/NOx and methanol mechanisms of ELTE. A large collection of literature data was compiled, which consists of direct measurements and theoretical determinations of the rate coefficients (2175 data points in 130 data series), indirect measurements of the formaldehyde (CH2O) /NOx and CH3OH/NOx system in homogenous reactors (2373 data points in 225 data series), and the neat CH3OH and CH2O subsystems in homogenous reactors and flames (689 data points in 68 data series). Using code Optima++, we optimized the rate parameters of the 24 most important elementary reactions that were identified by the recent PCALIN (Principal Component Analysis of the Parameter-Uncertainty and Data-Uncertainty Scaled Local Sensitivity Matrix with Linear Corrections) active parameter selection method as most influential. The optimized rate coefficients were assessed in detail and compared with literature data. The optimized mechanism can reproduce the CH2O/NOx and CH3OH/NOx combustion experimental data on average within their 3.5σ experimental uncertainty, which means it performs significantly better than the previously published mechanisms, which have average errors larger than 5σ. The reproduction of neat CH3OH and CH2O experimental data also improved. The optimized mechanism was also tested on experimental data of the H2, H2/NOx, syngas, and syngas/NOx combustion systems. In all cases, the optimized mechanism reproduced these experimental data better than the initial mechanism, although these data were not used as optimization targets.

Our previous featured publications

Our central computer code

Optima++ v2.5.0 (26 April, 2024)

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.

Available from ReSpecTh.hu

Collection of experimental data

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

Visit ReSpecTh.hu

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.

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.