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Mathematical Modeling of the Microstructure of Poly(propylene) Made with Ziegler‐Natta Catalysts in the Presence of Electron Donors
Author(s) -
Alshaiban Ahmad,
Soares João B. P.
Publication year - 2011
Publication title -
macromolecular reaction engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 32
eISSN - 1862-8338
pISSN - 1862-832X
DOI - 10.1002/mren.201000036
Subject(s) - tacticity , natta , monte carlo method , materials science , polymer , polymer chemistry , polymerization , molecular dynamics , chemistry , computational chemistry , composite material , mathematics , statistics
Two different modeling techniques, the method of moments and Monte Carlo simulation, were compared for propylene polymerization with coordination catalysts including a new mechanistic step, site transformation by electron donors. We used the models to show how the molecular weight and tacticity distributions of several poly(propylene) chain populations were affected by changing the concentration of hydrogen, electron donor, and propylene in the reactor, under steady‐state or dynamic operating conditions. The Monte Carlo simulation describes the molecular weight and tacticity distributions for the whole polymer and chain populations with distinct microstructural characteristics. We have also applied the Monte Carlo model to simulate the pentad sequence distributions and its equivalent 13 C NMR spectra.