中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Molecular dynamics simulation of sub-transition for polyethersulfone

文献类型:期刊论文

作者Shi TF ; Wei J ; An LJ ; Li BY
刊名macromolecular theory and simulations
出版日期2001
卷号10期号:4页码:232-236
关键词CONFORMATIONAL CHARACTERISTICS PHENYLENE ROTATIONS DIPHENYL CARBONATE CNDO CALCULATIONS POLYCARBONATE 4 POLYETHYLENE POLYMER MODEL 4'-ISOPROPYLIDENEDIPHENOL
ISSN号1022-1344
通讯作者shi tf
中文摘要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 beta -transition of pes.
收录类别SCI收录期刊论文
语种英语
WOS记录号WOS:000169043100004
公开日期2010-11-04
源URL[http://202.98.16.49/handle/322003/20745]  
专题长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式
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.

入库方式: OAI收割

来源:长春应用化学研究所

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