Molecular Dynamics Simulation of Aqueous Solutions of a Hydrophilic Room Temperature Ionic Liquid

Classical molecular dynamics (MD) simulations were used to probe the structural properties of neat 1-butyl-3-methylimidazolium nitrate [bmim][NO3] ionic liquid (IL) and its mixture with water at different concentrations. We have tried to provide a comprehensive picture of the effect of water concentration in the structural properties of the [bmim][NO3] IL. The existence of a complex network of interactions between cations, anions, and water molecules has been proven. The results showed that the anion-water interaction played a major role in water/ IL structure and respective interactions.