MECHANISTIC MODELING OF A 1-PHENYLOCTAME N-HEXADECANE MIXTURE ON RARE-EARTH Y-ZEOLITE/

A mechanism-derived lumping strategy for modeling the acid-cracking ki netics of hydrocarbon mixtures based on a limited set of pure componen t experimental data was tested in terms of its ability to predict the kinetics and product spectra from the reaction of a 1-phenyloctane/n-h exadecane mixture. The modeling approach has two main components. Firs t, reactant and product molecules are organized into compound classes, e.g., paraffins, olefins, and aromatics. Second, the elementary steps of the acid cracking of each member of a compound class are constrain ed by quantitative structure-reactivity relationships (QSRRs) determin ed from pure component experiments only. This two-dimensional, mechani sm-derived lumping approach provided a significant reduction in the nu mber of parameters required to model the cracking reaction. Applicatio n of this lumping strategy to the acid cracking of the phenyloctane/he xadecane reacting mixture provided good agreement between experimental data and a kinetic model containing only 14 parameters obtained from separate pure component experiments. The model revealed the applicabil ity of the QSRR-based lumping approach to the cracking kinetics of hyd rocarbon mixtures.