A new mechanism for penetrant diffusion in amorphous polymers:: Molecular dynamics simulations of phenol diffusion in bisphenol-A-polycarbonate

被引：68

作者：

Hahn, O ^{[1
]}

Mooney, DA ^{[1
]}

Müller-Plathe, F ^{[1
]}

Kremer, K ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 13期

关键词：

D O I：

10.1063/1.479904

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atomistic molecular dynamics simulations are performed to analyze the diffusion of phenol molecules in a bisphenol-A-polycarbonate melt in the zero concentration limit for the temperature range from 500 K to 640 K. The transition from a hopping diffusion to a continuous diffusion is observed. Visualization of the diffusion process reveals a strong coupling between the polymer dynamics, i.e., size and shape fluctuations of the pore space and the hopping of the penetrant. Proper equilibration of the melt has been ensured by application of a novel multiscale simulation approach. (C) 1999 American Institute of Physics. [S0021- 9606(99)51237-3].

引用

页码：6061 / 6068

页数：8

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