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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