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Catalytic cracking of alkylcyclohexanes: Modeling the reaction pathways and mechanisms
Author(s) -
Watson Beth A.,
Klein Michael T.,
Harding Robert H.
Publication year - 1997
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/(sici)1097-4601(1997)29:7<545::aid-kin9>3.0.co;2-u
Subject(s) - chemistry , isomerization , cracking , catalysis , reaction mechanism , kinetics , alkyl , fluid catalytic cracking , reactivity (psychology) , chain reaction , thermodynamics , computational chemistry , photochemistry , organic chemistry , medicine , physics , alternative medicine , pathology , quantum mechanics
The cracking reaction pathways and mechanisms of ethylcyclohexane and1‐cyclohexyloctane with a rare earth Y (REY) catalyst were studied. Experimentsat 500°C indicated that the dominant reactions were ring openingwith subsequent secondary cracking, cracking in the alkyl side chain,isomerization, and hydrogen transfer. A kinetic model of the catalyticcracking of 1‐cyclohexyloctane was developed using a novel mechanism‐basedlumping scheme that exploits the chemical similarities within reactionfamilies. The formal application of 17 reaction family matrices, whichcorrespond to 13 reaction family classes, to the matrix representationsof the reactants and derived products generated the model. The reactionfamily concept was further exploited to constrain the kinetics withineach reaction family to follow a quantitative structure/reactivityPolanyi relationship. Ultimately, nine Polanyi relationship parametersand three coking/deactivation parameters were determinedby optimizing the model fit to the experimental data. The resulting modelcorrelations were excellent, as the overall parity between experimentaland model values wasy Model =−0.000470+0.986y Exp with a correlation coefficient of 0.971. © 1997 John Wiley & Sons, Inc. Int J Chem Kinet 29: 545–560, 1997.