Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field
文献类型：期刊论文
| 作者 | Yu Xiang1; Han Ming2; Yang Xiao-Zhen1 |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2011-01-10 |
| 卷号 | 32期号:1页码:180-184 |
| 关键词 | Charge Equilibrium(Qeq) Method Polyethylene Electric Field Reorientation |
| ISSN号 | 0251-0790 |
| 英文摘要 | The charge equilibration(QEq) method was adopted to calculate the charge distribution along the linear polyethylene(PE) chains. It was found that the CH(3) and CH(2) groups in the non-polar PE chain have non-zero charges. The single PE chain was found to be able to reorient in the high electric field by the molecular dynamics(MD) simulation. The QEq method was applied in calculating the charge distribution in the multi-chain PE systems both in vacuum and in bulk condition, and the MD simulation revealed that the PE systems in both conditions could be reoriented. The original reason for this reorientation phenomenon was the asymmetry of the charge distribution along the chains. |
| 语种 | 英语 |
| WOS记录号 | WOS:000287008700034 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73627]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yang Xiao-Zhen |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Polymer Phys & Chem, Inst Chem, Beijing 100190, Peoples R China 2.Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA |
| 推荐引用方式 GB/T 7714 | Yu Xiang,Han Ming,Yang Xiao-Zhen. Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2011,32(1):180-184. |
| APA | Yu Xiang,Han Ming,&Yang Xiao-Zhen.(2011).Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,32(1),180-184. |
| MLA | Yu Xiang,et al."Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 32.1(2011):180-184. |
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来源：化学研究所
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