ICCAS OpenIR
Molecular dynamics simulation on crystalline nucleation behaviour of a single chain touching a substrate surface - II. Temperature dependence
Yang, XZ; Mao, X
1997
Source PublicationCOMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
ISSN1089-3156
Volume7Issue:2Pages:81-84
AbstractMolecular dynamics simulation has been used in exploring the crystalline nucleation behaviour of a single chain touching a substrate surface at different temperatures. It shows that a polyethylene chain (980 CH2) changed its overall shape from an isotropic coil to an oriented one nearly normal to the substrate surface of amorphous carbons at 200, 300, 400 and 500 K. Most repeats of the chain were getting ordered in a zigzag package for the first three temperatures, but not for the one at 500 K. It was found that the ordering rate was bothered by the substrate surface. The rate of forming the ordered package at 300 K is larger than that at 200 K and at 400 K, indicating the whole process simulated is nucleation dependent in nature. (C) 1998 Elsevier Science Ltd. All rights reserved.
KeywordMolecular Dynamics Crystallization Nucleation
Indexed BySCI
Language英语
WOS IDWOS:000073368500003
PublisherELSEVIER SCI LTD
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/74104
Collection中国科学院化学研究所
AffiliationChinese Acad Sci, Inst Chem, Polymer Phys Lab, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Yang, XZ,Mao, X. Molecular dynamics simulation on crystalline nucleation behaviour of a single chain touching a substrate surface - II. Temperature dependence[J]. COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE,1997,7(2):81-84.
APA Yang, XZ,&Mao, X.(1997).Molecular dynamics simulation on crystalline nucleation behaviour of a single chain touching a substrate surface - II. Temperature dependence.COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE,7(2),81-84.
MLA Yang, XZ,et al."Molecular dynamics simulation on crystalline nucleation behaviour of a single chain touching a substrate surface - II. Temperature dependence".COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE 7.2(1997):81-84.
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