Molecular dynamics simulation of confined polymer melts
Li Yi-Jie; Wei Dong-Shan; Jin Xi-Gao; Han, Charles C.; Liao Qi
AbstractWe 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.
KeywordMolecular Dynamics Simulation Polymer Melt Confinement State Relaxation Time
Indexed BySCI
WOS IDWOS:000246787400047
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorLiao Qi
Affiliation1.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
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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.
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