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Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron

Autor
Canales, M.; Torras, J.; Fabregat, G.; Meneguzzi, A.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2014-09-19
Volum
118
Número
39
Pàgina inicial
11552
Pàgina final
11562
DOI
https://doi.org/10.1021/jp5067583 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/24516 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp5067583 Obrir en finestra nova
Resum
The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the amorphous solid state have been simulated using classical molecular dynamics (MD) and hybrid quantum mechanical/molecular mechanical-molecular dynamics (QM/MM-MD) approaches. It should be remarked that the electronic state of PAni-ES has been theoretically investigated in the gas phase, solution phase, and crystalline state, but this is the first study in the amorphous solid state, which is the most typical for t...
Citació
Canales, M. [et al.]. Polyaniline emeraldine salt in the amorphous solid state: polaron versus bipolaron. "Journal of physical chemistry B", 19 Setembre 2014, vol. 118, núm. 39, p. 11552-11562.
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
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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