Insights into interactions between ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
Title :
Insights into interactions between 1-butyl-3-methylimidazolium dicyanamide and molecular solvents: γ-valerolactone, γ-butyrolactone and propylene carbonate. Volumetric properties and MD simulations
Author(s) :
Zec, Nebojša [Auteur]
Idrissi, nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Bešter-Rogač, Marija [Auteur]
University of Ljubljana
Vraneš, Milan [Auteur]
University of Novi Sad
Gadžurić, Slobodan [Auteur]
University of Novi Sad
Idrissi, nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Bešter-Rogač, Marija [Auteur]
University of Ljubljana
Vraneš, Milan [Auteur]
University of Novi Sad
Gadžurić, Slobodan [Auteur]
University of Novi Sad
Journal title :
Journal of Molecular Liquids
Volume number :
268
Pages :
481-489
Publication date :
2018-10
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
Experimental densities of the binary mixtures containing 1-butyl-3-methylimidazolium dicyanamide ionic liquid, [C1C4im][DCA] and molecular solvent: γ-valerolactone (γVL) or propylene carbonate (PC) were measured at ...
Show more >Experimental densities of the binary mixtures containing 1-butyl-3-methylimidazolium dicyanamide ionic liquid, [C1C4im][DCA] and molecular solvent: γ-valerolactone (γVL) or propylene carbonate (PC) were measured at temperatures from (293.15 to 313.15) K and at a pressure of 0.1 MPa over the whole composition range. Related excess molar volumes were calculated and fitted using Redlich-Kister's polynomial equation and compared with previously measured IL + γ-butyrolactone (γBL) mixture. Obtained values are negative in the whole range of ionic liquid mole fraction and at all temperatures. Molecular dynamics simulations were applied to quantify the intermolecular interactions in pure liquids and binary mixtures, hydrogen bond, dipole-dipole and stacking interactions. Excess molar volumes obtained from MD simulations follow the trend observed in the experiment. Orientational correlations were characterized by several combined angular and distance distribution functions between first neighbour molecules. Results suggest that strength of solvent-solvent interactions plays a significant role in the observed difference in volumetric properties of these binary mixtures. Calculated hydrogen bond geometry indicates that the hydrogen bond interaction in the three molecular solvents is weak and follows the order PC > γBL > γVL.Show less >
Show more >Experimental densities of the binary mixtures containing 1-butyl-3-methylimidazolium dicyanamide ionic liquid, [C1C4im][DCA] and molecular solvent: γ-valerolactone (γVL) or propylene carbonate (PC) were measured at temperatures from (293.15 to 313.15) K and at a pressure of 0.1 MPa over the whole composition range. Related excess molar volumes were calculated and fitted using Redlich-Kister's polynomial equation and compared with previously measured IL + γ-butyrolactone (γBL) mixture. Obtained values are negative in the whole range of ionic liquid mole fraction and at all temperatures. Molecular dynamics simulations were applied to quantify the intermolecular interactions in pure liquids and binary mixtures, hydrogen bond, dipole-dipole and stacking interactions. Excess molar volumes obtained from MD simulations follow the trend observed in the experiment. Orientational correlations were characterized by several combined angular and distance distribution functions between first neighbour molecules. Results suggest that strength of solvent-solvent interactions plays a significant role in the observed difference in volumetric properties of these binary mixtures. Calculated hydrogen bond geometry indicates that the hydrogen bond interaction in the three molecular solvents is weak and follows the order PC > γBL > γVL.Show less >
Language :
Anglais
Audience :
Non spécifiée
Popular science :
Non
Administrative institution(s) :
CNRS
ENSCL
Université de Lille
ENSCL
Université de Lille
Collections :
Research team(s) :
Photodynamique, confinement, solvatation (PCS)
Submission date :
2021-11-16T08:23:24Z
2024-02-14T08:27:41Z
2024-02-14T08:27:41Z