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Molecular dynamics study of the behavior of a single long chain polyethylene on a solid surface
Guo, HX; Yang, XZ; Li, T
2000-04-01
Source PublicationPHYSICAL REVIEW E
ISSN1063-651X
Volume61Issue:4Pages:4185-4193
AbstractA molecular dynamics simulation has been used in exploring the behavior of a single long chain polyethylene (PE) on a solid surface. We have established how varying the intermolecular (polymer-surface) van der Waals (vdW) interaction force effects the structural and dynamic properties of the polymer chain. For a high intermolecular vdW force, the starting PE chain absorbs on to solid surface, and develops into a stretched monolayerlike structure. However, for a low intermolecular vdW force, segments in the PE chain avoid the surface and fold into a compact lamellalike structure. However, for a moderate intermolecular vdW force, the PE chain forms into a polylayerlike structure where stems align parallel to the surface. Unlike the short chain molecules, the overall conformations developed by the long chain PE possess a degree of intramolecular (intrachain) order. In addition to these, we have systematically analyzed the changes in components of the square of the radius of gyration parallel and orthogonal to the surface, as well as the intermolecular and intramolecular vdW energy of the PE chain when it transforms to monolayerlike, lamellalike, and polylayerlike configurations. Results show that the structural change is in phase with the variation of parallel and orthogonal components of the square of the radius of gyration, and has a corresponding relation with the intermolecular and intramolecular vdW energy. The intermolecular vdW force drags the PE chain lying on the surface and stretching into a loose monolayer. The intramolecular vdW force, rather than any of the other intramolecular interactions, drives the PE chain folding into a compact, ordered lamella.
Indexed BySCI
Language英语
WOS IDWOS:000086597300026
PublisherAMERICAN PHYSICAL SOC
Citation statistics
Cited Times:26[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75850
Collection中国科学院化学研究所
Corresponding AuthorGuo, HX
AffiliationChinese Acad Sci, Inst Chem, Polymer Phys Lab, Ctr Mol Sci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Guo, HX,Yang, XZ,Li, T. Molecular dynamics study of the behavior of a single long chain polyethylene on a solid surface[J]. PHYSICAL REVIEW E,2000,61(4):4185-4193.
APA Guo, HX,Yang, XZ,&Li, T.(2000).Molecular dynamics study of the behavior of a single long chain polyethylene on a solid surface.PHYSICAL REVIEW E,61(4),4185-4193.
MLA Guo, HX,et al."Molecular dynamics study of the behavior of a single long chain polyethylene on a solid surface".PHYSICAL REVIEW E 61.4(2000):4185-4193.
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