Molecular dynamic simulation, molecular interactions and structural properties of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide + 1-butanol/1-propanol mixtures at (298.15–323.15) K and 0.1 M Pa

Abstract

The excess molar volumes (VE), excess molar isentropic compressibilities (Κs,mE) and viscosity deviations (Δη) have been evaluated using the experimental densities, ρ, speeds of sound, u and viscosities, η data of pure ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, ([BMIM][NTF2]), 1-butanol, 1-propanol and of their binary mixtures over the entire mole fraction range of ionic liquid at temperatures (298.15, 303.15, 308.15, 313.15, 318.15 and 323.15) K and at 0.1 MPa pressure. The VE, Κs,mE and Δη values have been fitted to Redlich-Kister polynomial equation. The experimental and computed parameters have been discussed in terms of ion-ion, ion-dipole, dipole-dipole and hydrogen bonding interactions. The ρ and VE values have also been predicted using molecular dynamics (MD) simulations, in order to correlate the thermodynamic properties to the microscopic structure of the mixtures analyzing the radial and spatial distribution functions. The Prigogine-Flory-Patterson (PFP) theory has been applied to correlate the excess molar volumes.