ANN-MATOPT hybrid algorithm: determination of kinetic and non-kinetic parameters in different reaction mechanisms

• DOI: 10.1007/s10910-021-01275-x
• Publication Date: 2021-08-04T11:02:54Z
• Authors: M. M. Canedo Alonso; Jaime González Cu...; J. L. González-He...
• Keywords: Artificial neural networks; Computational chemical kinetics; Hybrid algorithm; 2210 Química Física; 1203.02 Lenguajes Algorítmicos; 2211.15 Mecánica de Redes; 02 engineering and technology; Ambiguity or equivalence of parameters; 0210 nano-technology

Abstract In this work we have applied the computational methodology based on Artificial Neural Networks (ANN) to kinetic study of distinct reaction mechanisms determine different types parameters. Moreover, problems ambiguity or equivalence are analyzed in set parameters systems when these from natures. The show possibility existence two possible parameter values that fit experimental data. deterministic analysi s is know beforehand if problem occurs rate constants stages mechanism and molar absorption coefficients species participating obtained together. Through analysis will analyze a system identifiable (unique solution finite number solutions) it non-identifiable possesses infinite solutions. determination nature can also present due magnitude order, so must each case necessity apply second method improve through ANN. If necessary, an optimization mathematical for improving with ANN be used. complete process, optimizations constitutes hybrid algorithm ANN-MATOPT. procedure first treatment synthetic data purpose checking applicability after, used