Molecular dynamics study of the nucleation behavior and lamellar mergence in polyethylene globule crystallization
文献类型：期刊论文
| 作者 | Wang SiMiao; Yu Xiang; Kong Bin; Yang XiaoZhen |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 56期号:2页码:195-202 |
| 关键词 | Molecular Dynamics Nucleation Behavior Lamellar Mergence Polyethylene Globule Crystallization Site Order Parameter |
| ISSN号 | 1674-7291 |
| DOI | 10.1007/s11426-012-4757-9 |
| 英文摘要 | The site order parameter (SOP) has been adopted to analyze various orders of structure formation and distribution during the crystallization of a polyethylene globule simulated by molecular dynamics. The SOP not only identifies different orders among the structures but also different phases. The results showed that intermediate structures with medium order exist unevenly in the early stage of nucleation, which differs from traditional models. We found that the nucleation relies on crystallinity fluctuations with increasing amplitude, and a baby nucleus with different shape and increasing size suddenly appears in the fluctuations. Once its size is large enough, the baby nucleus becomes the nucleus. In the growth stage, a number of lamellar mergences were observed and their selective behaviors were related to the orientation differences between the lamellae to be merged. The SOP distribution of all atoms in the system during crystallization had two peaks: one for the amorphous phase and the other for the crystalline phase. The intermediate structures with medium orders are located between the two peaks as an order promotion pathway. The data show that the medium order structure fluctuates at the growth front and is not always available, and that the medium order structure existing at the front is not always good for development. It is possibly caused by chain entanglement. Structure fluctuation at the growth front enables the system showing thousands of the most probable configurations to approach the precursor. The growth front is thus active for a while and inactive at other times. |
| 语种 | 英语 |
| WOS记录号 | WOS:000314271900005 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/43335]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang XiaoZhen |
| 作者单位 | Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Polymer Sci & Engn, Joint Lab Polymer Sci & Mat,Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang SiMiao,Yu Xiang,Kong Bin,et al. Molecular dynamics study of the nucleation behavior and lamellar mergence in polyethylene globule crystallization[J]. SCIENCE CHINA-CHEMISTRY,2013,56(2):195-202. |
| APA | Wang SiMiao,Yu Xiang,Kong Bin,&Yang XiaoZhen.(2013).Molecular dynamics study of the nucleation behavior and lamellar mergence in polyethylene globule crystallization.SCIENCE CHINA-CHEMISTRY,56(2),195-202. |
| MLA | Wang SiMiao,et al."Molecular dynamics study of the nucleation behavior and lamellar mergence in polyethylene globule crystallization".SCIENCE CHINA-CHEMISTRY 56.2(2013):195-202. |
入库方式： OAI收割
来源：化学研究所
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