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

共 50 条

[1] Coarse-grained modelling of supercoiled RNA
Matek, Christian
Sulc, Petr
Randisi, Ferdinando
Doye, Jonathan P. K.
Louis, Ard A.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (24):
[2] Towards coarse-grained modelling of proteins
Stepanova, M.
[J]. CONDENSED MATTER PHYSICS, 2007, 10 (03) : 441 - 457
[3] Coarse-grained modelling of surface nanobubbles
Grosfils, Patrick
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2013, 25 (18)
[4] Coarse-grained modelling out of equilibrium
Schilling, Tanja
[J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2022, 972 : 1 - 45
[5] COARSE-GRAINED PROTEIN MODELLING WITH SURPASS
Gront, Dominik
Krys, Justyna
[J]. PROTEIN SCIENCE, 2019, 28 : 195 - 195
[6] Coarse-Grained Modelling of Extreme DNA Bending
Harrison, Ryan M.
Louis, A. A.
Doye, Jonathan P. K.
[J]. BIOPHYSICAL JOURNAL, 2014, 106 (02) : 66A - 66A
[7] Morphologies of Charged Diblock Copolymers Simulated with a Neutral Coarse-Grained Model
Pantano, Diego A.
Klein, Michael L.
Discher, Dennis E.
Moore, Preston B.
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (16): : 4689 - 4695
[8] Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies
Cohen, Alexander E.
Jackson, Nicholas E.
de Pablo, Juan J.
[J]. MACROMOLECULES, 2021, 54 (08) : 3780 - 3789
[9] Modelling frost heave in unsaturated coarse-grained soils
Teng, Jidong
Liu, Jianlong
Zhang, Sheng
Sheng, Daichao
[J]. ACTA GEOTECHNICA, 2020, 15 (11) : 3307 - 3320
[10] Coarse-grained modelling of the structural properties of DNA origami
Snodin, Benedict E. K.
Schreck, John S.
Romano, Flavio
Louis, Ard A.
Doye, Jonathan P. K.
[J]. NUCLEIC ACIDS RESEARCH, 2019, 47 (03) : 1585 - 1597

← 1 2 3 4 5 →