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Effect of Hydrogen Bonds on Structures and Glass Transition Temperatures of Maleimide–Isobutene Alternating Copolymers: Molecular Dynamics Simulation Study
Author(s) -
Zhou QianHao,
Li Ming,
Yang Po,
Gu Yi
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.201200057
Subject(s) - maleimide , hydrogen bond , intramolecular force , copolymer , glass transition , molecular dynamics , intermolecular force , polymer chemistry , chemistry , materials science , chemical physics , crystallography , molecule , computational chemistry , polymer , stereochemistry , organic chemistry
The objective of this paper is to use molecular dynamics (MD) simulation to study the influence of hydrogen bonding on the structure and glass transition temperature ( T g ) of maleimide–isobutene alternating copolymers (poly(RMI‐ alt ‐IB)), a promising material used in the optoelectronics industry. The T g obtained by MD simulation shows that the incorporation of hydrogen bonding increased the T g for 48 K. The static and dynamic properties of poly(RMI‐ alt ‐IB)s are examined in this study. All the results prove that intermolecular CO…HO is the main hydrogen bond in the copolymers, while negligible intramolecular hydrogen bonding is observed. The segmental mobility and chain mobility are decreased because of the existance of the hydrogen bonds.