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

Química Nova

Rita C. O. Sebastião¹  João Pedro Braga¹  Luciano S. Virtuoso²  Emílio Borges² 

[1] ,Universidade Federal de Minas Gerais Instituto de Ciências Exatas Departamento de QuímicaBelo Horizonte MG ,Brasil

关键词: kinetic;    ill-posed inverse problem;    dynamical optimization;   

DOI  :  10.1590/S0100-40422011000200008

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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