Sensitivity analysis and parameter estimation in dynamic modeling of chemical kinetics

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Abstract
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.