Retrieval of kinetic rates in reactions with semi batch liquid phase using ill-posed inverse problem theory

Abstract

A neural network procedure to solve inverse chemical kinetic problems is discussed in this work. Rate constants are calculated from the product concentration of an irreversible consecutive reaction: the hydrogenation of Citral molecule, a process with industrial interest. Simulated and experimental data are considered. Errors in the simulated data, up to 7% in the concentrations, were assumed to investigate the robustness of the inverse procedure. Also, the proposed method is compared with two common methods in nonlinear analysis; the Simplex and Levenberg-Marquardt approaches. In all situations investigated, the neural network approach was numerically stable and robust with respect to deviations in the initial conditions or experimental noises.

Uso de redes neurais recorrentes na determinação das constantes de acidez para a 7-epiclusianona em misturas etanol-água

“…Trabalhos recentes mostram a eficiencia desse método na resolução de problemas inversos em diferentes áreas. 26,27 No presente trabalho, utilizou-se esse modelo generalizado de rede neural recorrente na determinação das constantes de ionização de um composto orgânico natural, a partir de dados de espectros de absorção UV-Vis em diferentes valores de pH. Este método não linear ainda não foi explorado na resolução de problemas inversos em equilíbrio químico.…”