Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields (Articolo in rivista)

Type

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

Label

• Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jz100146r (literal)

Alternative label

• Bodo E., Gontrani L., Triolo A., Caminiti R. (2010)
  Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields
  in The journal of physical chemistry letters; American Chemical Society, Washington (Stati Uniti d'America)
  (literal)

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

• Bodo E., Gontrani L., Triolo A., Caminiti R. (literal)

Pagina inizio

• 1095 (literal)

Pagina fine

• 1100 (literal)

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

• 1 (literal)

Rivista

• ?The ?journal of physical chemistry letters (Rivista)

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

• http://dx.doi.org/10.1021/jz100146r (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Department of Chemistry and CNISM, University of Rome “Sapienza”, Italy Department of Chemistry, University of Rome “Sapienza”, Italy CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma 2, Tor Vergata, Rome, Italy (literal)

Titolo

• Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields (literal)

Abstract

• In this work we report the first X-ray scattering study of imidazolium-based ionic liquids containing the bromide anion. The system studied was 1-octyl-3-methyl-imidazolium bromide ([C8mim]Br). The study was extended to the analogous salt, containing chloride as anion ([C8mim]Cl) which has been used for comparison. The measured diffraction patterns are compared with the theoretical spectra calculated from model geometries obtained with classical molecular dynamics simulations. The behavior and the performance of the available force fields in the description of bromide ion are discussed. (literal)

Editore

• American Chemical Society (Editore)

Prodotto di

• Institute of structure of matter (ISM) (Istituto)
• Fotonica a raggi X (MD.P03.006.001) (Modulo)

Autore CNR

• ALESSANDRO TRIOLO (Unità di personale interno)

Incoming links:

Autore CNR di

• ALESSANDRO TRIOLO (Unità di personale interno)

Prodotto

• Institute of structure of matter (ISM) (Istituto)
• Fotonica a raggi X (MD.P03.006.001) (Modulo)

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

• ?The ?journal of physical chemistry letters (Rivista)

Editore di

• American Chemical Society (Editore)