Molecular dynamics simulation of confined polymer melts

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	Molecular dynamics simulation of confined polymer melts
	Li Yi-Jie ; Wei Dong-Shan ; Jin Xi-Gao ; Han, Charles C.; Liao Qi
刊名	CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
	2007-05-01
卷号	28 期号:5 页码:992-995
关键词	Molecular Dynamics Simulation Polymer Melt Confinement State Relaxation Time
ISSN号	0251-0790
英文摘要	We present the results of molecular dynamics simulations of polymer melts confined between two rough walls. Simulations were performed for the coarse-grained bead-spring chains of Lennard-Jones particles. The results show that, the longest relaxation time decreases with increasing the film thickness for the confined polymer melt systems with relative short chains; while for the confined systems with. longer chains, the relaxation time decreases first and then increases to the bulk value when increasing the film thickness. We speculate on the origin of this unique phenomenon and conclude that longer chains in the confined systems change from the entangled state in three-dimensional space to the segregated state in nearly two-dimensional space with the decrease of film thickness. The overlap parameter is used to interpret this transitional process. We find that, for the longer polymer chains, entanglement effect determines the relaxation time in thicker films, while confinement effect dominates the relaxation in thinner films.
语种	英语
出版者	HIGHER EDUCATION PRESS
WOS记录号	WOS:000246787400047
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/62743]
专题	中国科学院化学研究所
通讯作者	Liao Qi
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Polymer Phys & Chem, Joint Lab Polymer Sci & Mat, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Li Yi-Jie,Wei Dong-Shan,Jin Xi-Gao,et al. Molecular dynamics simulation of confined polymer melts[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2007,28(5):992-995.
APA	Li Yi-Jie,Wei Dong-Shan,Jin Xi-Gao,Han, Charles C.,&Liao Qi.(2007).Molecular dynamics simulation of confined polymer melts.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,28(5),992-995.
MLA	Li Yi-Jie,et al."Molecular dynamics simulation of confined polymer melts".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 28.5(2007):992-995.