ESTIMATION OF PREEXPONENT OF RATE CONSTANTS OF STAGES OF CHEMICAL REACTIONS IN A NON-ISOTHERMAL REACTOR

The estimation values of preexponents of rates constants stages of mechanisms of chemical reactions proceeding under different conditions of a non-isothermal reactor of ideal mixing refers to inverse problems, which are characterized by ambiguity of the solution and low accuracy. In this article, an alternative method for estimating of values preexponents of rates constants of elementary stages of chemical reactions from nonstationary experimental data obtained in an open nonisothermal gradientless reactor without the use of optimization algorithms is proposed and tested. The method is based on the introduction of "additional" linear-dependent stages into the reaction mechanism, taking into account the relaxation features of reaction in different parts of the transient process and reducing the inverse problem to solving a system of linear algebraic equations. To calculate this system of equations, spline interpolation of the experimental dependences "concentration-time" and "temperature-time" was used, which makes it possible to estimate the intervals changes of values of preexponents of rates constants of the elementary stages of reactions. The method makes it possible to determine with sufficient accuracy the values of preexponents of rates constants of all elementary stages of chemical reactions and the intervals of their possible changes for the initial reaction mechanism. The effectiveness of the method is illustrated by the example of a typical reaction. The stability of the method was checked taking into account the random fatal errors of measurements of the experimental values of the concentrations of reagents and temperature.