THE IMPORTANCE OF MOLECULAR-DYNAMICS IN THE DETERMINATION OF CRYSTALLINE-STRUCTURE OF POLY(3-DODECYLTHIOPHENE)

被引：8

作者：

CHEN, SA

LEE, SJ

机构：

[1] Department of Chemical Engineering, National Tsing-Hua University, Hsinchu

来源：

POLYMER | 1995年 / 36卷 / 08期

关键词：

POLY(3-DODECYLTHIOPHENE); X-RAY DIFFRACTION; MOLECULAR DYNAMICS;

D O I：

10.1016/0032-3861(95)99019-Q

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Molecular simulation of the crystalline structure of poly(3-dodecylthiophene), starting from the ideal 'alternating inverse comb' structure model, together with a consideration of thermal agitation in the main-chains and side-chains using molecular dynamics and diffraction simulation software provides good agreement of the calculated X-ray diffraction patterns with the experimental results for non-oriented and oriented samples.

引用

页码：1719 / 1723

页数：5

共 16 条

[1]

BRUCKNER S, 1988, MAKROMOL CHEM, V189, P961

[2] STRUCTURE PROPERTIES OF CONJUGATED CONDUCTIVE POLYMERS .1. NEUTRAL POLY(3-ALKYLTHIOPHENE)S [J].