A MECHANISTIC MODEL OF THE PYROLYSIS CHEMISTRY OF 4-(1-NAPHTHYLMETHYL)BIBENZYL AS A PROBE OF HYDROCARBON STRUCTURE REACTIVITY RELATIONSHIPS/

A mechanistic mo del of the pyrolysis chemistry of 4-(1-naphthylmethyl )bibenzyl (NBBM) was developed. The elementary steps within NBBM hydro pyrolysis reaction families were summarized in the form of reaction ma trices, each with a set of associated rules. The pyrolysis model was c onstructed through the application of the matrices and rules to the co mponents of the reacting system. The kinetics within each reaction fam ily were constrained to follow Polanyi relationships. The Polanyi rela tion parameters were regressed to fit the model predictions with obser ved experimental yields for NBBM hydropyrolysis at 420 degrees C. The model was validated by the close agreement between experimental findin gs and model predictions and then used to probe the controlling mechan isms of NBBM pyrolysis.