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Simulation of Microstructural Eevolution During Reactive Blending of PET and PEN: Numerical Integration of Kinetic Differential Equations and Monte Carlo Method
Author(s) -
Mohammadi Yousef,
Khonakdar Hossein Ali,
Jafari Seyed Hassan,
Saeb Mohammad Reza,
Golriz Mahdi,
Wagenknecht Udo,
Heinrich Gert,
Sosnowski Stanislaw,
Szymanski Ryszard
Publication year - 2015
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.201400086
Subject(s) - dispersity , monte carlo method , kinetic monte carlo , materials science , copolymer , ethylene , randomness , transesterification , molar mass distribution , polymer chemistry , chemistry , composite material , mathematics , organic chemistry , statistics , catalysis , polymer
Reactive blending of PET and PEN has been simulated by numerical integration of kinetic differential equations and Monte Carlo (MC) approaches. Accurate modeling of transesterification reaction at different temperatures, times, and PET/PEN feed compositions assured precise control of architecture of PET–PEN copolymer chains. Microstructural features like the number and weight distribution of ethylene terephthalate and ethylene naphthalate segments, molecular weight distribution, and polydispersity were monitored. The developed MC code can satisfactorily capture the extent of reaction, the randomness coefficient of PET–PEN copolymers, and compositional variations as found by 1 H‐NMR.