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Publication Date:
September 2011
ISSN:
1542-6580
DOI:
10.2202/1542-6580.2796

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Critical Analysis of Kinetic Modeling Procedures

José Carlos Pinto1 / Marcos W. Lobao2 / Andre L. Alberton3 / Marcio Schwaab4 / Marcelo Embiruçu5 / Silvio Vieira de Melo6

1Universida de Federal do Rio de Janeiro, pinto@peq.coppe.ufrj.br

2Universidade Federal da Bahia, marcoswandir@gmail.com

3Pontificia Universidade Catolica do Rio de Janeiro, andre_l@peq.coppe.ufrj.br

4Universidade Federal de Santa Maria, schwaab@smail.ufsm.br

5Universidade Federal da Bahia, embirucu@ufba.br

6Universidade Federal da Bahia, sabvm@ufba.br

Citation Information: International Journal of Chemical Reactor Engineering. Volume 9, Issue 1, Pages –, ISSN (Online) 1542-6580, DOI: 10.2202/1542-6580.2796, September 2011

Publication History:
Published Online:
2011-09-14

In this work, issues related to the mathematical modeling and statistical analyses of kinetic data are discussed. Firstly, problems related to the combinatorial explosion of the number of plausible kinetic models are analyzed, when complex reaction mechanisms are taken into consideration and distinct rate determining steps are assumed. Although modeling procedures based on rate-determining steps can lead to oversimplification of kinetic models, these procedures are still very popular because the existence of multiple rate-determining steps usually renders the analytical derivation of kinetic rate expressions impossible. However, if the derived kinetic models are too simple, one can face serious difficulties to fit the proposed models to available experimental data. Secondly, problems related to the statistical analyses of experimental data are discussed. Particularly, very often statistical tools are used even when some of the fundamental assumptions required for their validity are violated. For this reason, the fundamental grounds that support some of the most popular statistical tools are discussed in the framework of the kinetic analysis.

Keywords: parameter estimation; mathematical modeling; model discrimination; statistical analysis; kinetics

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