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On the modeling of aggregates of an optically active regioregular polythiophene

Autor
Torras, J.; Sanchez-Navas, C.; Bertran, O.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Physical chemistry chemical physics
Data de publicació
2012-02-14
Volum
14
Número
6
Pàgina inicial
1881
Pàgina final
1891
DOI
https://doi.org/10.1039/C2CP23122K Obrir en finestra nova
Projecte finançador
MAT2009-09138
Repositori
http://hdl.handle.net/2117/14827 Obrir en finestra nova
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp23122k Obrir en finestra nova
Resum
The conformational properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl) phenyl) thiophene] (PEOPT) were explored by molecular dynamics on a single chain using several solvents of increasing polarity. Furthermore, their aggregate formation was studied over a wide range of temperatures using a replica exchange molecular dynamics simulation providing simulation data representative of the equilibrium behaviour of their aggregates. Results show a clear tendency of P...
Citació
Torras, J. [et al.]. On the modeling of aggregates of an optically active regioregular polythiophene. "Physical chemistry chemical physics", 14 Febrer 2012, vol. 14, núm. 6, p. 1881-1891.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

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