The fundamental understanding of inter-molecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Inter-molecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium [DMIM]+ cation and nitrate [NO3]- anion with water, employing quantum mechanics (QM) and molecular dynamics (MD) simulations. Molecular dynamics simulations were performed using a revised multipolar polarizable force field (PFF). The effect of water on ionic liquids was evaluated in terms of thermodynamic and dynamic properties. Thermodynamic properties included liquid densities , excess molar volumes , and liquid structures . Dynamic properties included self-diffusion coefficients D of mixture constituents as a function of water concentration. Densities of ionic liquid-water mixtures monotonically decrease while increasing the concentration of water. A negative excess volume was obtained for low and high-water concentrations demonstrating strong inter-molecular interactions of water with ionic liquid components. Liquid structures of ionic liquid - water mixtures revealed a tendency for anions to interact with the cations at shorter inter-molecular distances when water concentration is increased. Diffusion rates were increasing for all mixture components with the fraction of water being increased. A significant change in the diffusion rate was found at ~0.3 weight fraction of water. However, the water self-diffusion coefficient was dominant at all concentrations. The ratio of water/anion and anion/cation self-diffusion coefficients was found decreasing linearly with increasing concentration of the water molecules.
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