Molecular dynamics study of the behavior of a single long chain polyethylene on a solid surface

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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
刊名	PHYSICAL REVIEW E
	2000-04-01
卷号	61 期号:4 页码:4185-4193
ISSN号	1063-651X
英文摘要	A 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.
语种	英语
出版者	AMERICAN PHYSICAL SOC
WOS记录号	WOS:000086597300026
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/75849]
专题	中国科学院化学研究所
通讯作者	Guo, HX
作者单位	Chinese Acad Sci, Inst Chem, Polymer Phys Lab, Ctr Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 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.