Molecular simulation of the comparative flexibility of bridging linkages in poly(aryl ether sulfone)s and poly(aryl ether ketone)s from a study of isolated oligomers

被引：21
作者：
Hamerton, I
Heald, CR
Howlin, BJ
机构：
[1] Department of Chemistry, University of Surrey, Guildford, Surrey
[2] Department of Pharmaceutical Science, University of Nottingham, Nottingham, NG7 2RD, University Park
来源：
MACROMOLECULAR THEORY AND SIMULATIONS | 1996年 / 5卷 / 02期
关键词：
D O I：
10.1002/mats.1996.040050211
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
Atomistic molecular modelling of the bridging linkages in poly(aryl ether sulfone)s and poly(aryl ether ketone)s have been studied in vacuo. The results of these simulations indicate that models that have bond lengths and angles that agree with X-ray data are produced from the energy minimised structures and additionally that conformational analysis of these linkages produces low energy conformers that are also accessible in the X-ray data. The results of these simulations provide confidence in the modelling techniques used and indicate the potential for these models in further simulation of the bulk amorphous state.
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收藏
页码：305 / 320
页数：16
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