Valid parameter range analyses for chemical reaction kinetic models

The present work quantifies the relations between the structure of a chemical reaction kinetic model, its valid parameter range, and the truncation error tolerance of the model. General methods are presented to solve the three important problems of valid parameter range analysis: (1) identification of the valid parameter range of a kinetic model, (2) estimation of the error tolerance required when applying a kinetic model over a specified parameter range, and (3) improvement of existing model generation algorithms to construct more robust models. Finally, the relationship between a model's structure, its valid parameter range, and the truncation error tolerance are illustrated by the flexibility-tolerance-model graph. The new methods are applied to pyrolysis of methane/ethane mixtures.