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Self‐Assembled Polythiophene‐Based Nanostructures: Numerical Studies
Author(s) -
Gus'kova Olga A.,
Khalatur Pavel G.,
Khokhlov Alexei R.
Publication year - 2009
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200800090
Subject(s) - polythiophene , thiophene , supramolecular chemistry , self assembly , copolymer , materials science , nanostructure , nanotechnology , polymer , macromolecule , amorphous solid , molecule , molecular dynamics , conductive polymer , chemistry , computational chemistry , organic chemistry , biochemistry , composite material
This review highlights recent advances achieved by different groups with various molecular simulation approaches for the prediction and fine‐tuning of the supramolecular organization of thiophene derivatives, oligo‐ and polythiophenes. The focus is on functionalized oligo‐ and polythiophenes, including bio‐inspired thiophene/peptide copolymers (“molecular chimeras”). The subject matter of the article is divided up into subsections covering electronic and structural properties of single molecules, solution and solid‐state self‐assembly, amorphous polythiophene and polymer blends, thiophene‐based nanomechanical devices, self‐organization on substrates and applications. A number of examples are used to provide experimental data with which to compare the theoretical predictions.