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

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...

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Bibliographic Details
Published in:Química Nova 2011, Vol.34 (2), p.213-217
Main Authors: Sebastião, Rita C. O., Braga, João Pedro, Virtuoso, Luciano S., Borges, Emílio
Format: Article
Language:English
Subjects:
CHEMISTRY, MULTIDISCIPLINARY
dynamical optimization
ill-posed inverse problem
kinetic
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Summary: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.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422011000200008