NDLI: Systematic procedure for reduction of kinetic mechanisms of complex chemical processes and its software implementation

Content Provider	Springer Nature Link
Author	Lebedev, A. V. Okun, M. V. Chorkov, V. A. Tokar, P. M. Strelkova, M.
Copyright Year	2012
Abstract	Feasibility of multidimensional hydrodynamic modeling depends critically on the availability of accurate reduced kinetic mechanisms of physical and chemical processes taking place in the system. Such mechanisms should describe the processes under consideration within a specified error tolerance in the range of initial conditions of interest while keeping the number of species and reactions as small as possible. We have developed an advanced tool for reduction of detailed kinetic mechanisms with a minimal human effort. The tool includes 10 reduction and 2 analysis methods which are based on the results of zero-dimensional modeling. The methods can be combined and applied in sequence. The reduction tool has been implemented as a part the Chemical Workbench computational package and has been tested for a number of large kinetic mechanisms of gas-phase processes. Using this tool, we reduced the mechanism of tar gasification from 177 species and 879 reversible reactions to only 83 species and 278 reactions, while the mechanism of methane combustion initially involving 127 species and 1,206 reactions was reduced to 42 species and 173 reactions.
Starting Page	73
Ending Page	107
Page Count	35
File Format	PDF
ISSN	02599791
Journal	Journal of Mathematical Chemistry
Volume Number	51
Issue Number	1
e-ISSN	15728897
Language	English
Publisher	Springer Netherlands
Publisher Date	2012-08-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Chemical kinetics Mechanism reduction Kinetic simulations Software for the mechanism reduction Physical Chemistry Theoretical and Computational Chemistry Math. Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Chemistry

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