Nanoscale molecular cavity in crystalline polymer membranes studied by molecular dynamics simulation

被引：29

作者：

Tamai, Y ^{[1
]}

Fukuda, M

机构：

[1] Univ Fukui, Fac Engn, Dept Appl Phys, Fukui 9108507, Japan

[2] Hyogo Univ Teachers Educ, Text Mat Sci Lab, Yashiro, Hyogo 6731494, Japan

来源：

POLYMER | 2003年 / 44卷 / 11期

关键词：

polystyrene; crystal; free volume;

D O I：

10.1016/S0032-3861(03)00214-3

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The size, shape, and connectivity of cavities in the crystals of syndiotactic polystyrene were investigated by molecular dynamics simulation. Cluster analysis of the free volume in the crystals clearly reveals the cavity structures: large individual holes are in an orderly manner connected by narrow channels. We call such a cavity structure a 'molecular cavity'. The diffusion behavior and solubility of gases in the molecular cavity were also simulated. The extremely high solubility of a larger gas and the controllable diffusion path in the narrow channels proved the applicability of the concept of the molecular cavity to high performance separation membranes. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：3279 / 3289

页数：11

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