Geodesic
Development and application of software for the agent model optimization
Numerical methods and programming, Tome 9 (2008) no. 1, pp. 19-25 Cet article a éte moissonné depuis la source Math-Net.Ru

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A new technology for the model construction of physico-chemical processes of agents is proposed. This technology gives a possibility of searching and adaptation of kinetics scheme for chemical reactions. A new version of the ChemPAK software package is discussed as an application of this technology. The package was used to study the Butlerov reaction scheme and the ethane and methane pyrolysis schemes.
Keywords: models of reacting media, kinetic schemes, chemical kinetics, gas-phase pyrolysis, organic synthesis, search optimization. 
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O. A. Zasypkina; O. P. Stoyanovskaya; I. G. Chernykh. Development and application of software for the agent model optimization. Numerical methods and programming, Tome 9 (2008) no. 1, pp. 19-25. http://geodesic.mathdoc.fr/item/VMP_2008_9_1_a19/