A molecular dynamics simulation study on the crystallization of 22,8-polyurethane

被引：6

作者：

Yang, H ^{[1
]}

Li, ZS ^{[1
]}

Lu, ZY ^{[1
]}

Sun, CC ^{[1
]}

机构：

[1] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

POLYMER | 2004年 / 45卷 / 19期

基金：

中国国家自然科学基金;

关键词：

molecular dynamics simulation; 22,8-polyurethane; crystallization;

D O I：

10.1016/j.polymer.2004.07.032

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

By means of the molecular dynamics (MD) simulation, the crystallization mechanism of 22,8-polyurethane which contains hydrogen-bond units is investigated and the results show that the crystallization process at a fixed temperature can be characterized by three stages: (1) The extended chain collapses to a globular random coil; (2) The random coil reorganizes into an ordered lamellar structure; (3) Accompanied with the segments clustering due to the hydrogen-bond formation, the lamellar develops with local defects. Two kinds of hydrogen-bond, which are formed between NH group and C=O group (N-(HO)-O-...=C), and between NH group and urethane alkoxy oxygen (N-(HO)-O-...), respectively, are found to play an important role in the crystallization process of 22,8-polyurethane. Furthermore, the effect of temperature on the crystallization is also studied by selecting three temperatures 200, 300 and 400 K. The lower the crystal temperature is, the slower the crystallization rate is and the stronger the hydrogen-bonding interactions are presented. This is in harmony with the experimental results. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：6753 / 6759

页数：7

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