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Molecular Dynamics Simulation of Sub‐Transition for Polyethersulfone
Author(s) -
Shi Tongfei,
Jiang Wei,
An Lijia,
Li Binyao
Publication year - 2001
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 - 10.1002/1521-3919(20010401)10:4<232::aid-mats232>3.0.co;2-e
Subject(s) - molecular dynamics , phenylene , force field (fiction) , ring (chemistry) , phase transition , amorphous solid , chemical physics , chemistry , diffusion , phase (matter) , materials science , computational chemistry , thermodynamics , polymer chemistry , crystallography , physics , polymer , organic chemistry , quantum mechanics
Molecular dynamics (MD) simulations of a polyethersulfone (PES) chain are carried out in the amorphous state by using the Dreiding 2.21 force field at four temperatures. Two types of molecular motion, i.e. rotations of phenylene rings and torsions of large segments containing two oxygen atoms, two sulfur atoms, and five phenylene rings on the backbone, are simulated. The modeling results show that the successive phenylene rings should be in‐phase cooperative rotations, whereas the successive large segments should be out‐of‐phase cooperative torsions. By calculating the diffusion coefficient for the phenylene ring rotations, it is found that this rotation contributes to the β ‐transition of PES.