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

AUTOR(ES)

Sebastião, Rita C. O., Braga, João Pedro, Virtuoso, Luciano S., Borges, Emílio

FONTE

Química Nova

DATA DE PUBLICAÇÃO

2011

RESUMO

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.

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