ICCAS OpenIR
Molecular dynamics simulation of sub-transition for polyethersulfone
Shi, TF; Wei, J; An, LJ; Li, BY
2001-05-16
Source PublicationMACROMOLECULAR THEORY AND SIMULATIONS
ISSN1022-1344
Volume10Issue:4Pages:232-236
AbstractMolecular 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 beta -transition of PES.
Indexed BySCI
Language英语
WOS IDWOS:000169043100004
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77640
Collection中国科学院化学研究所
Corresponding AuthorShi, TF
AffiliationChinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China
Recommended Citation
GB/T 7714
Shi, TF,Wei, J,An, LJ,et al. Molecular dynamics simulation of sub-transition for polyethersulfone[J]. MACROMOLECULAR THEORY AND SIMULATIONS,2001,10(4):232-236.
APA Shi, TF,Wei, J,An, LJ,&Li, BY.(2001).Molecular dynamics simulation of sub-transition for polyethersulfone.MACROMOLECULAR THEORY AND SIMULATIONS,10(4),232-236.
MLA Shi, TF,et al."Molecular dynamics simulation of sub-transition for polyethersulfone".MACROMOLECULAR THEORY AND SIMULATIONS 10.4(2001):232-236.
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