In this work, we report molecular dynamics simulations of the bulk liquid phase of geminal di-imidazolium bis(trifluoromethylsulfonyl)imide. ionic liquids. We characterize a few interesting features of the local structure in the liquid phase, and we make a comparison both with gas phase structures and with the monoimidazolic counterparts. We analyze in detail the diffraction properties of these fluids by simulating X-ray and neutron scattering factors and we report on the long-range structural order that seems to also arise in one of these compounds.
The Structure of Geminal Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase / Bodo, Enrico; Chiricotto, M; Caminiti, Ruggero. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 115:49(2011), pp. 14341-14347. [10.1021/jp205514w]
The Structure of Geminal Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids: A Theoretical Study of the Liquid Phase
BODO, Enrico;CAMINITI, Ruggero
2011
Abstract
In this work, we report molecular dynamics simulations of the bulk liquid phase of geminal di-imidazolium bis(trifluoromethylsulfonyl)imide. ionic liquids. We characterize a few interesting features of the local structure in the liquid phase, and we make a comparison both with gas phase structures and with the monoimidazolic counterparts. We analyze in detail the diffraction properties of these fluids by simulating X-ray and neutron scattering factors and we report on the long-range structural order that seems to also arise in one of these compounds.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
