ABSTRACT

In this study, density, electrical conductivity and viscosity measurements were performed, while from the theoretical aspects, density functional theory calculations and molecular dynamics simulations have been applied in order to understand the fundamental properties of ionic liquids and water structuring in diluted ionic solutions. DFT approach was used to understand non-covalent interactions between 1- butyl-3-methylimidazolium cation ([bmim]+) and anion, while radial distribution functions were applied in order to determine the molecule sites that are principally responsible for the interaction with water.

Compounds

#	Formula	Name
1	C15H20N2O3	1-butyl-3-methylimidazolium salicylate
2	H2O	water

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	5
POMD	1	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Cone and plate viscometry	7
POMD	1	Electrical conductivity, S/m ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Direct current cell with electrodes	7
POMD	2	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	5
POMD	2	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Capillary tube (Ostwald; Ubbelohde) method	5
POMD	2 1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid Molality, mol/kg - 1; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	50
POMD	2 1	Viscosity, Pa*s ; Liquid	Temperature, K; Liquid Molality, mol/kg - 1; Liquid	Pressure, kPa; Liquid	Liquid	Capillary tube (Ostwald; Ubbelohde) method	45
POMD	2 1	Electrical conductivity, S/m ; Liquid	Temperature, K; Liquid Molality, mol/kg - 1; Liquid	Pressure, kPa; Liquid	Liquid	Direct current cell with electrodes	40

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Structuring of water in the new generation ionic liquid - Comparative experimental and theoretical study

Vranes, M.[Milan], Armakovic, S.[Stevan], Tot, A.[Aleksandar], Papovic, S.[Snezana], Zec, N.[Nebojsa], Armakovic, S.[Sanja], Banic, N.[Nemanja], Abramovic, B.[Biljana], Gadzuric, S.[Slobodan]

ABSTRACT