AIChE Journal, Vol.61, No.1, 253-265, 2015
Parallel Models for Arborescent Polyisobutylene Synthesized in Batch Reactor
A mathematical model is developed for estimating kinetic parameters that influence the production of arborescent polyisobutylene via carbocationic copolymerization of inimer (IM) and isobutylene. Six different propagation rate constants arise due to the two types of vinyl groups and three types of carbocations. These six parameters are estimated using parallel simulation systems in PREDICI that track (1) functional groups, (2) internal and dangling segments in the polymer, and (3) concentrations of IM and polymer molecules. Parameter estimates 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 molecular weight distribution of the internal and dangling segments. (c) 2014 American Institute of Chemical Engineers AIChE J, 61: 253-265, 2015
Keywords:branching;carbocationic polymerization;parameter estimation;mathematical model;polyisobutylene