Yutian R. Zhao1,Kimberley B. McAuley1, Judit E. Puskas2
1 Dept. of Chemical Engineering, Queen’s University, Kingston, ON, Canada
2 Dept. of Chemical & Biomolecular Engineering, University of Akron, Akron, OH
A math. model is developed for estg. kinetic parameters that influence the prodn. of arborescent polyisobutylene via carbocationic copolymn. of inimer (IM) and isobutylene. Six different propagation rate consts. arise due to the two types of vinyl groups and three types of carbocations. These six parameters are estd. using parallel simulation systems in PREDICI that track (1) functional groups, (2) internal and dangling segments in the polymer, and (3) concns. of IM and polymer mols. Parameter ests. obtained using the proposed model result in a better fit to literature data than was obtained using a previous model that neglected two types of propagations reactions. Predictions from the proposed model are consistent with Monte Carlo simulations for mol. wt. distribution of the internal and dangling segments.