Sensitivity Analysis of the Kinetics Constants of a Mechanism as a Tool to Elucidate the Phenomenology of a Chemical Reaction

Authors

  • Dr. C. Jurgen Lange-Bregado Centro de Biomateriales, Departamento de Química Macromolecular, Universidad de La Habana, Ciudad de La Habana
  • Dr. C. Natalia Davidenko Centro de Biomateriales, Departamento de Química Macromolecular, Universidad de La Habana, Ciudad de La Habana
  • Dr. C. Jacques Rieumont-Briones Instituto de Ciencia y Tecnología de Materiales, Universidad de La Habana, Ciudad de La Habana

Abstract

Sensitivity analysis is a mathematical tool that allows to obtain a quantitative criterion of which elementary steps do not contribute considerably to the proposed reaction mechanism. In this way, it is
possible to be notably simplified a complex kinetic mechanism, and also, to appreciate the influence of parameters (between them kinetics constants) on the model answer. In this analysis, the application of Come’s methodology permits to classify the elementary steps of a  mechanism in three category: Non-sensible, Non-determinant, Sensible. The results obtained with this tool in modeling of experimental data in free radical polymerization of furfuryl methacrylate suggest that kinetic mechanism consists mainly of five elementary steps: 1) primary initiation, 2) propagation, 3) degradative transfers (which include intermolecular and primary), 4) re-initiation and 5) cross-termination.

Keywords: mathematical modeling; numerical integration; furfuryl metacrylate; kinetic study.

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Published

2015-11-02

How to Cite

Lange-Bregado, D. C. J., Davidenko, D. C. N., & Rieumont-Briones, D. C. J. (2015). Sensitivity Analysis of the Kinetics Constants of a Mechanism as a Tool to Elucidate the Phenomenology of a Chemical Reaction. Revista Cubana De Química, 26(1), 55–65. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/310

Issue

Vol. 26 No. 1 (2014)

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Artículos

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