Coarse-grained modelling of polypyrrole morphologies

被引：15

作者：

Ruehle, Victor ^{[1
]}

Kirkpatrick, James ^{[1
,2
]}

Kremer, Kurt ^{[1
]}

Andrienko, Denis ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Univ London Imperial Coll Sci Technol & Med, Dept Phys, Ctr Elect Mat & Devices, London SW7 2BW, England

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2008年 / 245卷 / 05期

关键词：

D O I：

10.1002/pssb.200743443

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A multiscale model to simulate large scale morphologies and study charge transport in polypyrrole is developed. First, ab-initio methods are used to derive an atomistic force field. Coarse graining of this atomistic model is then performed. At a final stage, the analysis of simulated morphologies allows to split polymer chains into conjugated segments, which can further be used to simulate both inter- and intrachain charge dynamics. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：844 / 848

页数：5

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