The binary mixtures of the ionic liquid ethylammonium nitrate with acetonitrile have been studied by means of wide- and small-angle X-ray scattering and via two different computational methods, namely, classical molecular dynamics and DFT. The recently debated odd feature in the extreme low q region of some ionic liquid-based binary mixtures is linked to density fluctuations within the system. We show how the “low q excess” is due to some nanoscopic objects which are formed at certain compositions. These structures have different density with respect to the surrounding, thus generating the feature observed. Our results also show how the local arrangement is directly linked to the long-range structure. Moreover, we found once again a similarity in the physicochemical behavior of ethylammonium nitrate and water.

Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: The highest “low q excess” reported to date

Ruggero Caminiti
Membro del Collaboration Group
;
Francesca Mocci
Membro del Collaboration Group
;
2017-01-01

Abstract

The binary mixtures of the ionic liquid ethylammonium nitrate with acetonitrile have been studied by means of wide- and small-angle X-ray scattering and via two different computational methods, namely, classical molecular dynamics and DFT. The recently debated odd feature in the extreme low q region of some ionic liquid-based binary mixtures is linked to density fluctuations within the system. We show how the “low q excess” is due to some nanoscopic objects which are formed at certain compositions. These structures have different density with respect to the surrounding, thus generating the feature observed. Our results also show how the local arrangement is directly linked to the long-range structure. Moreover, we found once again a similarity in the physicochemical behavior of ethylammonium nitrate and water.
2017
Ionic liquids; Molecular dynamics calculation; Ab initio calculation; X-ray scattering
File in questo prodotto:
File Dimensione Formato  
Mariani_jpcl2017.pdf

Solo gestori archivio

Descrizione: Mariani et al
Tipologia: versione editoriale
Dimensione 6.23 MB
Formato Adobe PDF
6.23 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/11584/240496
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 23
  • ???jsp.display-item.citation.isi??? 23
social impact