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Sensitivity analysis and parameter estimation in dynamic modeling of chemical kinetics
Author(s) -
Miller David,
Frenklach Michael
Publication year - 1983
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550150709
Subject(s) - sensitivity (control systems) , estimation theory , chemistry , mathematics , chemical process , biological system , chemical kinetics , rate equation , differential equation , parameter space , kinetics , thermodynamics , statistical physics , mathematical optimization , computer science , algorithm , statistics , physics , mathematical analysis , classical mechanics , electronic engineering , engineering , biology , organic chemistry
A new approach to the dynamic modeling of chemical kinetics is presented. The technique is based on systematic planning of computer experiments, which allows an empirical model for the computed responses to be developed in the space of parameters. The empirical equations which are obtained provide complete information on the sensitivities with respect to various rate constants, disclosing their interrelationships. Utilization of these equations instead of numerical integration of the differential equations associated with the chemical reactions makes parameter estimation a trivial task. As a consequence the adequacy of the mechanism can be tested. The technique is applied to the thermal decomposition of propane.