Monte Carlo Model for Arborescent Polyisobutylene Production in the Batch Reactor

A Monte Carlo (MC) model is developed to predict molecular weight distribution and branching during the production of arborescent polyisobutylene. The model describes self‐condensing vinyl copolymerization (SCVCP) of isobutylene and inimer via living carbocationic polymerization. Six different propagation rate constants are required to account for two types of vinyl groups and three types of carbocations in the system. MC model predictions are better than predictions from a previous PREDICI material balance model because fewer simplifying assumptions are required. The MC model predictions reveal that reactions that were previously neglected have an important influence on polymer properties. A Monte Carlo model is developed for copolymerization of isobutylene and inimer to produce an arborescent polymer. Six different propagation rate constants are included and detailed information about molecular weight distribution and branching is obtained. Model predictions are better than predictions from a previous model due to fewer assumptions. Self‐condensing vinyl polymerization can also be predicted by this model.