Atomistic investigation of the solubility of 3-alkylthiophene polymers in tetrahydrofuran solvent (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Atomistic investigation of the solubility of 3-alkylthiophene polymers in tetrahydrofuran solvent (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1021/ma401345n (literal)

Alternative label

• Caddeo, Claudia; Mattoni, Alessandro (2013)
  Atomistic investigation of the solubility of 3-alkylthiophene polymers in tetrahydrofuran solvent
  in Macromolecules (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Caddeo, Claudia; Mattoni, Alessandro (literal)

Pagina inizio

• 8003 (literal)

Pagina fine

• 8008 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://www.scopus.com/record/display.url?eid=2-s2.0-84885204222&origin=inward (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 46 (literal)

Rivista

• Macromolecules (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 19 (literal)

Note

• Scopu (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Consiglio Nazionale delle Ricerche (literal)

Titolo

• Atomistic investigation of the solubility of 3-alkylthiophene polymers in tetrahydrofuran solvent (literal)

Abstract

• We study the solubility properties of regioregular oligo(3-alkylthiophene)s in tetrahydrofuran solvent as a function of their alkyl chains length by an atomistic investigation based on model potential molecular dynamics. We make use of the Flory-Huggins theory that is typically used to study the miscibility of macromolecules and that is here applied for the first time to study the solubility of conjugated conducting polymers in a typical organic solvent. The properties of the isolated solvent and polymer are correctly reproduced, and the calculated solubilities of the oligo(3-alkylthiophene)s in tetrahydrofuran as a function of their side chains lengths are in agreement with available experimental data. Present investigation shows that the atomistic approach based on molecular dynamics is a powerful tool to study the solubility of alkylthiophenes in molecular solvents. © 2013 American Chemical Society. (literal)

Prodotto di

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Autore CNR

• ALESSANDRO MATTONI (Unità di personale interno)
• Claudia Caddeo (Unità di personale esterno)

Incoming links:

Autore CNR di

• ALESSANDRO MATTONI (Unità di personale interno)
• Claudia Caddeo (Unità di personale esterno)

Prodotto

• MD.P06.014.001 Teoria e modeling computazionale di materiali e processi per le nanoscienze (MD.P06.014.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Macromolecules (Rivista)