Reaction-rate models diagnostic parameters

The development of an adequate mathematical model representing a physical or chemical system is the object of a considerable effort in research and development activities. A technique has been formalized by Box and Hunter (B14) whereby the functional form of reaction-rate models may be exploited to lead the experimenter to an adequate representation of a given set of kinetic data. The procedure utilizes an analysis of the residuals of a diagnostic parameter to lead to an adequate model with a minimum number of parameters. The procedure is used in the building of a model representing the data rather than the postulation of a large number of possible models and the subsequent selection of one of these, as has been considered earlier. That is, the residual analysis of intrinsic parameters, such as Cx and C2, will not only indicate the inadequacy of a proposed model (if it exists) but also will indicate how the model might be modified to yield a more satisfactory theoretical model. 

This section first discusses the reaction mechanism for paraffin hydrocracking and the thus-derived modeling specifications for each reaction family. This is followed by a discussion of the automated model building algorithm and the QSRC/LFERs used to organize the rate parameters. Finally, the thus-developed Cig paraffin mechanistic hydrocracking model diagnostics are presented. 

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