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Monte Carlo Model for Arborescent Polyisobutylene Production in the Batch Reactor
Author(s) -
Zhao Yutian R.,
McAuley Kimberley B.,
Puskas Judit E.
Publication year - 2013
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201300114
Subject(s) - isobutylene , monte carlo method , branching (polymer chemistry) , carbocation , copolymer , polymerization , materials science , polymer , molar mass distribution , thermodynamics , chemistry , polymer chemistry , physics , organic chemistry , mathematics , composite material , statistics
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.