The presence of parallel code generator for the numerical solution of direct problems of chemical kinetics on a parallel supercomputer. The main interface of the package shown in Figure 1.
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As you can see from the picture all solved tasks are distributed on classes. So class codes in short form are as shown below. In this class implemented methods: bisection method, method of chords, iteration method, Newton's method. Class "Differential equations".
, V . Ochkov “ Chemical Kinetics : Introduction with Mathcad / Maple / MCS ”-Moscow
Within this class implemented methods: Chebyshev's method, Simpson's Rule, the midpoint rule, the trapezoidal rule. Class "Nonlinear equations".
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Within this class implemented methods: bisection method , chord method, Newton's method, secant method. For definition of the activation energy of elementary stages traditionally find the rate constants by separate solution of the inverse problems of chemical kinetics for different experimental temperatures, with further approximation of the integral form of the Arrhenius equation, method of least squares OLS.
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This approach leads to additional error under experimental and calculated values observed concentrations of substances and does not always determine the kinetic parameters of the reaction stages, but it is the express method. Class "Calculation and selection of equipments" includes a module for the heat exchanger and absorber with the Access database. As a result of the analysis of the differential equations in the solution of the major classes of problems of chemical and petrochemical industry, it was decided to realize the Runge-Kutta method, golden section, Brentopt, Piyavsky methods and others.
The reason for this is that these methods are universal to the main tasks of chemistry and petrochemistry. Advantages of the method of golden section and Brentopt's method lies in the fact that they are quite simple, do not require large computing resources, and do not require the derivative of the objective function. Use the Piyavsky method, is justified by the fact it has a simple convergence condition and can be.
Runge-Kutta method shows high accuracy compared to study methods. Good results are obtained when applying the 4-th order of this method. Analysis of programming languages and computer industry and the current state of computer resources of the country, confirm the benefits in C. This language does not impose a limitation when choosing an operating system. A large number of implemented mathematical methods allows depending on required accuracy to choose one or the other method and reduce the calculation time. The practical significance of the work: Designed PP for the solution of inverse problems of chemical kinetics tested for solvent extraction separation of contaminated water, the study of the kinetics of vapor phase ammoxidation, and is used to improve the efficiency of numerical experiments [1, ].
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Holodnov V. Polak L. Computing methods in chemical kinetics. Moscow, Lide D. Product Process Modeling. June Volume 4. Issue 4. Gilat, Amos Matlab: An Introduction with Applications 2nd Edition.
CHEMICAL KINETICS WITH MATHCAD AND MAPLE
Hecht F. Dzhikiya a M. Smolikov a b A. Belyi a b. Under a Creative Commons license. Abstract An attempt was made to use particle swarm optimization PSO method for solving the inverse chemical kinetics problem for the n-hexane isomerization process on a sulfated zirconia catalyst sample.
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