Self-Assembled Polythiophene-Based Nanostructures: Numerical Studies

• Published in: Macromolecular theory and simulations Vol. 18; no. 4-5; pp. 219 - 246
• Main Authors: Gus'kova, Olga A., Khalatur, Pavel G., Khokhlov, Alexei R.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 24.07.2009; WILEY‐VCH Verlag
• Subjects: bioinspired thiophene/peptide hybrids; computer modeling; conjugated polymers; self-assembly; supramolecular structures
• ISSN: 1022-1344; 1521-3919
• DOI: 10.1002/mats.200800090

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. Nanometer‐size organic materials fabricated from thiophene derivatives represent an important new class of materials which are considered to be a promising alternative to traditional microelectronic devices. This review highlights recent advances achieved by different groups with various molecular simulation approaches for prediction and fine‐tuning of the supramolecular organization of thiophene derivatives, oligo‐ and poly‐thiophenes. The focus is on functionalized oligo‐ and poly‐thiophenes, including bio‐inspired thiophene/peptide copolymers (“molecular chimeras”).