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Coarse‐grained modelling of polypyrrole morphologies
Author(s) -
Rühle Victor,
Kirkpatrick James,
Kremer Kurt,
Andrienko Denis
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743443
Subject(s) - polypyrrole , granularity , molecular dynamics , materials science , polymer , force field (fiction) , charge (physics) , scale (ratio) , chemical physics , statistical physics , ab initio , nanotechnology , computational chemistry , chemistry , physics , computer science , composite material , polymerization , organic chemistry , quantum mechanics , operating system
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. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)