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Molecular Dynamics Simulation Study on the Reorientation Behavior of Linear Polyethylene Under High Electric Field
Yu Xiang1; Han Ming2; Yang Xiao-Zhen1
2011-01-10
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume32Issue:1Pages:180-184
AbstractThe 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.
KeywordCharge Equilibrium(Qeq) Method Polyethylene Electric Field Reorientation
Indexed BySCI
Language英语
WOS IDWOS:000287008700034
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73628
Collection中国科学院化学研究所
Corresponding AuthorYang Xiao-Zhen
Affiliation1.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
Recommended Citation
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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