Resumo

CUEVAS GARCIA, Rogelio. Obtaining and analyzing chemical kinetic expressions. II. Optimization and evaluation of kinetic parameters for catalysts. Mundo nano [online]. 2021, vol.14, n.26, 00007.  Epub 03-Mar-2021. ISSN 2448-5691.  https://doi.org/10.22201/ceiich.24485691e.2021.26.69639.

Given the importance of the fitting of a mathematical model that describes the kinetic behavior of a chemical reaction, this article describes the general method to achieve such adjustments. It emphasizes the importance of the least squares procedure and how to achieve the minimization of the sum of square errors, presenting examples of the algorithms when the kinetics to be adjusted is simple (one reaction and one kinetic equation), where the linear least squares procedure is used; or for complex kinetics where, then, it is necessary to adjust systems of equations that are probably nonlinear, here we are talking about Newton-Raphson, Gauss-Newton and Levenberg-Marquart algorithms. Once the adjustments were made, there is, also, presentation about how to show the goodness of the fit through graphs. Different cases of how the scientific literature displays the catalytic activity data and the best kinetic model are shown.

Palavras-chave : chemical reaction rate; catalytic activity; least squares; Gauss-Newton algorithm (GNA); descendent gradient algorithm (DGA); Levenberg-Marquart algorithm (LMA); catalytic activity measures.

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