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What is mech_optimiz?
mech_optimiz is a software for parameter estimation in microkinetic reaction mechanisms of catalytic processes.
It could be used by scientists to build and verify kinetic models as well as by engineers to create detailed and lumped kinetic models that could be incorporated into modern CFD codes (FLUENT, COMSOL, Star-CCM+).
The distinctive features are:
- Use of parallel calculations and evolutionary method for parameter estimation
- Sobol sequence used in generating random search points
- Sensitivity/rate control analysis
- Thermodynamic consistency of parameter set
- Works with mongodb, can use database for kinetic parameters
- Construction of confidence intervals
- A set of inbuilt useful tools
Documentation for mech_optimiz
v. 4.4.1 is current. Russian documentation is freely available here. English documentation will appear after some time.
Kinetic mechanisms obtained with the use of mech_optimiz
The work in the field of microkinetic reaction mechanisms was inspired by reading the publications of prof. O. Deutschmann and his site with kinetic mechanisms.Currently we investigate only surface catalytic reactions with gas-phase reactants and products.
All kinetic mechanisms (SURFACE CHEMKIN(R) .inp input files format) available below were tested in mech_optimiz. They are thermodynamically consistent in the range of application. For example, for kinetic mechanism of preferntial oxidation of CO given below, at specific temperature and standard pressure, among all reactions, maximal deltaH inconsistency is about 2 kJ/mol, and maximal deltaS incosistency is about 3 J/(mol K).
For thermodynamic consistency algorithm description, see our work
Mitrichev I.I., Jhensa A.V., Koltsova E.M. Thermodynamic criteria for estimating the kinetic parameters of catalytic reactions // Russian Journal of Physical Chemistry A, 2017, V. 91, I. 1, P. 44–51. DOI link >>
- 1. Kinetic mechanism of NO + CO / Pt reaction (surface reactions)
Catalytic reaction between NO and CO on platinum catalyst. Contains fitted kinetic parameters. Kinetic scheme from ref.
Mantri, D. B. & Aghalayam, P. (2007). Micro-kinetic study of reduction of NO on Pt group catalysts. International Journal of Chemical Reactor Engineering, 5(1). (link)
Tested for 570-900 K range, standard pressure.
Citation: Mitrichev I. Modeling and optimization of catalytic processes of CO oxidation with the use of detailed kinetic reaction mechanisms (in Russian). Phd Thesis. Moscow, D. Mendeleyev University of Chemical Technology of Russia, 2017. 260 p.
Article reference will appear soon.
Download. - 2. Kinetic mechanism of preferential oxidation of CO over CuO-CeO2 catalyst
(CO + O2 + H2 / CuO-CeO2) (surface reactions)
Mechanism describes both selective CO oxidation (PROX) and low-temperature CO oxidation over CuO-CeO2 catalyst.
Tested for 350-530 K temperature range and standard pressure, copper content ~2.5-9% wt. Cu (surface site density should be varied with copper content).
Citation: Mitrichev I. Modeling and optimization of catalytic processes of CO oxidation with the use of detailed kinetic reaction mechanisms (in Russian). Phd Thesis. Moscow, D. Mendeleyev University of Chemical Technology of Russia, 2017. 260 p.
Article reference will appear soon.
Kinetic mechanism (CO and hydrogen on single-site). Reflects copper reduction from state 2+ to 0 with the temperature rise. Can be used in CFD calculaitons.
Download.
View main file.
Also, we provide dual-site mechanism (has worse prediction abilities, and the copper reduction from 2+ to 0 was not obtained).
Download. - 3. Kinetic mechanism of SRM, DRM and POX of CH4 on Ni catalyst
(steam reforming + dry reforming + partial oxidation of methane/ Ni) (surface reactions)
This mechanism is authored by Delgado et al. (DOI link) and refitted by me more precisely to experimental data from this article. Also this allowed to ensure higher degree of thermodynamic consistency (100 times by deltaH/deltaG squared dicrepancy value, the method is described in my PhD Thesis and in 2017 article, see links above).
Download.
According to publication ethics, you should cite the references given above, if using our kinetic mechanisms.
You should cite this page if using materials from this site.