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

Química Nova

Sebastião, Rita C. O.¹  Braga, João Pedro¹  Universidade Federal de Alfenas, Alfenas, Brasil¹  Borges, Emílio¹  Universidade Federal de Minas Gerais, Belo Horizonte, Brasil¹  Universidade Federal de Viçosa, Viçosa, Brasil¹  Virtuoso, Luciano S.¹ 

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

DOI  :  10.1590/S0100-40422011000200008

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown