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Modeling of amorphous polyaniline emeraldine base

Autor
Canales, M.; Curcó, D.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2010-08-05
Volum
114
Número
30
Pàgina inicial
9771
Pàgina final
9777
DOI
https://doi.org/10.1021/jp1052584 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/10155 Obrir en finestra nova
URL
http://www.ncbi.nlm.nih.gov/pubmed/20666520 Obrir en finestra nova
Resum
Amorphous polyaniline emeraldine base has been investigated using atomistic classical molecular dynamics simulations. Initially, different sets of force-field parameters, which differ in the atomic charges and/or the van der Waals parameters, were tested. The experimental density of polyaniline was satisfactorily reproduced using the following combination: (i) equilibrium bond lengths, equilibrium bond angles, and electrostatic charges derived from quantum mechanical calculations and (ii) van de...
Citació
Canales, M.; Curcó, D.; Alemán, C. Modeling of amorphous polyaniline emeraldine base. "Journal of physical chemistry B", 05 Agost 2010, vol. 114, núm. 30, p. 9771-9777.
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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