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Advanced Monte Carlo Model for Arborescent Polyisobutylene Production in Batch Reactor
Author(s) -
Zhao Yutian R.,
McAuley Kimberley B.,
Iedema Piet D.,
Puskas Judit E.
Publication year - 2014
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.201400013
Subject(s) - monte carlo method , branching (polymer chemistry) , polymer , isobutylene , copolymer , statistical physics , molar mass distribution , materials science , polymer science , polymer chemistry , physics , mathematics , composite material , statistics
An advanced Monte Carlo (MC) model is developed to predict the molecular weight distribution and branching level for arborescent polyisobutylene produced in a batch reactor via carbocationic copolymerization of isobutylene and an inimer. This new MC model uses differential equations and random numbers to determine the detailed structure of dendritic polymer molecules. Results agree with those from a traditional MC model for the same system, but the proposed model requires considerably less computational effort. The proposed MC model is also used to obtain information about polymer segments between branch points and dangling polymer segments.