Molecular Dynamics Simulation of Confined Polymer Melts

Chem. J. Chinese Universities

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Molecular Dynamics Simulation of Confined Polymer Melts

LI Yi-Jie^{1, 2}, WEI Dong-Shan^{1, 2}, JIN Xi-Gao¹, Han Charles C.¹, LIAO Qi¹*

1. Joint Laboratory of Polymer Science and Materials, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China;
2. Graduate School of the Chinese Academy of Sciences, Beijing 100039, China

Received:2006-06-30 Revised:1900-01-01 Online:2007-05-10 Published:2007-05-10
Contact: LIAO Qi1

Abstract

Abstract: 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.

Key words: Molecular dynamics simulation, Polymer melt, Confinement state, Relaxation time

CLC Number:

O631

TrendMD:

LI Yi-Jie^{1, 2}, WEI Dong-Shan^{1, 2}, JIN Xi-Gao¹, Han Charles C.¹, LIAO Qi¹*. Molecular Dynamics Simulation of Confined Polymer Melts[J]. Chem. J. Chinese Universities, doi: .

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Molecular Dynamics Simulation of Confined Polymer Melts

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