Simulation study of the effect of methanol on the structure and properties of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid

Abstract

The microstructure and properties of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] [BF4])/methanol mixtures with different amount-of-substance fractions for methanol (0.1-0.9) were studied by molecular dynamics (MD) simulations at 298.15 K and 0.1 MPa. The densities, radial distribution functions, coordination numbers, self-diffusion coefficients, viscosities, and conductivities of the systems were obtained. The simulated densities agreed with experimental values. As the methanol amount-of substance fraction increased, the radial distribution functions of different components in the mixture showed regular changes, the interaction between the anion and cation and the viscosity decreased, and the conductivity and the self-diffusion coefficients increased. The spatial distribution functions obtained from the MD simulations were visualized to depict the microscopic structures of different components in the system. © Editorial office of Acta Physico-Chimica Sinica.