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PP-I-11CHEMPAK SOFTWARE PACKAGE: OPTIMIZATION OF THE CHEMICALREACTION KINETICS WITH USING OF COMPUTER SIMULATIONChernykh I.G.Institute of Computational Mathematics and Mathematical Geophysics SB RAS,Novosibirsk, RussiaAt present, mathematical modeling is successfully used to support decision making inthe development and modernization of chemical processes and reactors. Note thatmodernization of chemical processes and reactors is the interdisciplinary problem, whichrequires the involvement of experts in physics, chemistry and mathematical modeling.Determination of kinetic scheme of chemical reactions is a key stage in devising amathematical model of reactor. Such a scheme includes the proposed reactionmechanism and the values of rate constants for individual reaction steps. It was shownelsewhere that different kinetic schemes used to describe a certain reactive flow with thesame gas-dynamic parameters lead to radically different simulation results. In theliterature, a process can be described by alternative schemes due to the prevalence ofsemiempirical models of chemical kinetics, with stoichiometric equations being usedinstead of elementary steps. Although semiempirical representations are of limited use,the development of such kinetic schemes is quite topical, as they provide a model ofreactive medium, which is adequate in a specified range of conditions. The developmentof semiempirical models and determination of rate constants for individual reaction stepsare based on the full-scale and computational experiments. The computationalexperiment aimed at determination of kinetic scheme is the iterative process including thefollowing stages: advancement of a postulated reaction scheme; generation and solutionof a stiff nonlinear set of ordinary differential equations that describes chemicaltransformations of substances within the proposed scheme; and comparison of numericaland experimental data on the reaction kinetics.In this paper CHEMPAK software package presented. CHEMPAK package makespossible to generate a set of ordinary differential equations corresponding to thescheme of chemical reactions. This set with relevant kinetic and heat parameters isautomatically included in the model computations. The main features of CHEMPAKsoftware package are an easy-to-use interface adapted for modification and evaluationof kinetic scheme of a chemical process, an automatic solver of chemical kinetic tasks,a network chemical database for storage of chemical reaction systems and otherchemical data, the possibility of using the reactor models with chemical reactionmodels. There are some software plugins included in CHEMPAK. These plugins givespossibility of preparing and using data to/from FLUENT and CHEMKIN. TheCHEMPAK architecture is shown schematically in Figure 1. CHEMPAK can be used239