Molecular dynamics simulation of polyethylene chain relaxation process
文献类型：期刊论文
| 作者 | Liao, Q; Jin, XG |
| 刊名 | ACTA POLYMERICA SINICA
 |
| 出版日期 | 1999-08-01 |
| 期号 | 4页码:404-409 |
| 关键词 | Molecular Dynamics Simulation Polyethylene Clusters Local Collapse |
| ISSN号 | 1000-3304 |
| 英文摘要 | Molecular dynamics simulations of model polyethylene chains were performed. The time evolutions of chain conformation for a range of molecular weights are studied. The process of chain relaxation and collapse includes many stages. Local clusters formed and were relatively stable for a long time, in addition, the local order structure still exists in the last compact coil. The results verified that the modification of force field for demonstration of stages in the folding process is not necessary. When the number of chain units is less than 1000 CH2 units, the local collapse stage is difficult to be observed, just as the results reported by Kavassalis et at.. Nevertheless, as the chain became longer, the stage of collapse is clearly characterized by the average number of clusters. The following feature are found: first, the transition between different stages of chain folding became sharper as the chain became longer; second, the clusters inclosed the local order structure became more stable as the chain became longer. Based on our analysis, local collapse stages can be characterized by the number of clusters. The cluster structure was the essential feature of the local collapse, and such structure will be maintained in the following collapse structure. There is an interesting increase of the torsion energy for system during the coalescence of local clusters in the relatively long chains. The increase of the torsion energy may lead to the expansion of the radius of gyration. |
| 语种 | 英语 |
| WOS记录号 | WOS:000082212800004 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/74985]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liao, Q |
| 作者单位 | Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Polymer Phys Lab, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liao, Q,Jin, XG. Molecular dynamics simulation of polyethylene chain relaxation process[J]. ACTA POLYMERICA SINICA,1999(4):404-409. |
| APA | Liao, Q,&Jin, XG.(1999).Molecular dynamics simulation of polyethylene chain relaxation process.ACTA POLYMERICA SINICA(4),404-409. |
| MLA | Liao, Q,et al."Molecular dynamics simulation of polyethylene chain relaxation process".ACTA POLYMERICA SINICA .4(1999):404-409. |
入库方式： OAI收割
来源：化学研究所
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