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.

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页码：844 / 848

页数：5

相关论文

共 29 条

[1] Combined coarse-grained and atomistic simulation of liquid bisphenol A-polycarbonate: Liquid packing and intramolecular structure [J].

Abrams, CF ;

Kremer, K .

MACROMOLECULES, 2003, 36 (01) :260-267

[2] ELECTRONIC CONDUCTION IN POLYMERS .3. ELECTRONIC PROPERTIES OF POLYPYRROLE [J].

BOLTO, BA ;

MCNEILL, R ;

WEISS, DE .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1963, 16 (06) :1090-&

[3] BIPOLARONS IN POLYPYRROLE CHAINS [J].

BREDAS, JL ;

THEMANS, B ;

ANDRE, JM .

PHYSICAL REVIEW B, 1983, 27 (12) :7827-7830

[4] HIGHLY CONDUCTING POLYPARAPHENYLENE, POLYPYRROLE, AND POLYTHIOPHENE CHAINS - AN ABINITIO STUDY OF THE GEOMETRY AND ELECTRONIC-STRUCTURE MODIFICATIONS UPON DOPING [J].

BREDAS, JL ;

THEMANS, B ;

FRIPIAT, JG ;

ANDRE, JM ;

CHANCE, RR .

PHYSICAL REVIEW B, 1984, 29 (12) :6761-6773

[5] DETERMINING ATOM-CENTERED MONOPOLES FROM MOLECULAR ELECTROSTATIC POTENTIALS - THE NEED FOR HIGH SAMPLING DENSITY IN FORMAMIDE CONFORMATIONAL-ANALYSIS [J].

BRENEMAN, CM ;

WIBERG, KB .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) :361-373

[6] Molecular dynamic simulation of the hydration and diffusion of chloride ions from bulk water to polypyrrole matrix [J].

Cascales, JJL ;

Otero, TF .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (04) :1951-1957

[7] Molecular dynamics simulations of the orientation and reorientational dynamics of water and polypyrrole rings as a function of the oxidation state of the polymer [J].

Cascales, JJL ;

Otero, TE .

MACROMOLECULAR THEORY AND SIMULATIONS, 2005, 14 (01) :40-48

[8] Density-functional theory study of electronic and structural properties of doped polypyrroles [J].

Colle, R ;

Curioni, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (19) :4832-4839

[9] Density-functional theory and Car-Parinello study of electronic, structural, and dynamical properties of the hexapyrrole molecule [J].

Colle, R ;

Curioni, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (37) :8546-8550

[10] ELECTROCHEMISTRY OF CONDUCTING POLYPYRROLE FILMS [J].

DIAZ, AF ;

CASTILLO, JI ;

LOGAN, JA ;

LEE, WY .

JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1981, 129 (1-2) :115-132