The nanostructural organisation of mixtures of the ionic liquid (butylammonium butanoate) and water at several mole fractions of water has been investigated using small and wide angle X-ray scattering (S-WAXS) and molecular dynamics (MD) simulations. The presence of a first sharp diffraction peak (FSDP) in the pure ionic liquid has been observed, experimentally and theoretically, suggesting the possibility of segregation of domains of different polarity in the system. With increasing dilution in water, the prepeak is shifted towards smaller Q values, and becomes very weak, while the principal peak moves towards larger Q values. These phenomena suggest the disruption of the hydrogen-bonded network of the ionic liquid, primarily through hydrogen bonding of the anion to water, a conclusion supported by MD simulations.

Salma, U., Usula, M., Caminiti, R., Gontrani, L., Plechkova, N.v., Seddon, K.r. (2017). X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(3), 1975-1981 [10.1039/c6cp06860j].

X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures

Gontrani, Lorenzo
Writing – Review & Editing
;
2017-01-01

Abstract

The nanostructural organisation of mixtures of the ionic liquid (butylammonium butanoate) and water at several mole fractions of water has been investigated using small and wide angle X-ray scattering (S-WAXS) and molecular dynamics (MD) simulations. The presence of a first sharp diffraction peak (FSDP) in the pure ionic liquid has been observed, experimentally and theoretically, suggesting the possibility of segregation of domains of different polarity in the system. With increasing dilution in water, the prepeak is shifted towards smaller Q values, and becomes very weak, while the principal peak moves towards larger Q values. These phenomena suggest the disruption of the hydrogen-bonded network of the ionic liquid, primarily through hydrogen bonding of the anion to water, a conclusion supported by MD simulations.
2017
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
Con Impact Factor ISI
Salma, U., Usula, M., Caminiti, R., Gontrani, L., Plechkova, N.v., Seddon, K.r. (2017). X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(3), 1975-1981 [10.1039/c6cp06860j].
Salma, U; Usula, M; Caminiti, R; Gontrani, L; Plechkova, Nv; Seddon, Kr
Articolo su rivista
File in questo prodotto:
File Dimensione Formato  
appo.pdf

solo utenti autorizzati

Tipologia: Versione Editoriale (PDF)
Licenza: Copyright dell'editore
Dimensione 2.79 MB
Formato Adobe PDF
2.79 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294603
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 14
  • ???jsp.display-item.citation.isi??? 14
social impact