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
ReSpecTh: Reaction kinetics, spectroscopy, and thermochemical datasets
Tamás Turányi, István Gy. Zsély, Máté Papp, Tibor Nagy, Tibor Furtenbacher, Roland Tóbiás, Péter Árendás, Attila G. Császár
Description of a large number of datasets related to gas-phase reaction kinetics (Re), high-resolution molecular spectroscopy (Spec), and thermochemistry (Th), called ReSpecTh, is presented. The datasets contain accurate and validated experimental, empirical, and computed, machine-searchable data, and, whenever possible, the corresponding metadata. ReSpecTh data and the accompanying utility codes can be used in several engineering and scientific fields either separately or simultaneously, such as simulation of combustion reactions, atmospheres of planets and exoplanets, and stellar and interstellar environments.
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.