TiCl(4) Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations

To gain a deeper understanding of the TiCl [Formula: see text] solvation effects in multi-component ionic liquids, we performed ab initio molecular dynamics simulations of 1-butyl-3-methylimidazolium [C [Formula: see text] C [Formula: see text] Im] [Formula: see text] , tetrafluoroborate [BF [Formula: see text]] [Formula: see text] , chloride [Cl] [Formula: see text] both with and without water and titanium tetrachloride TiCl [Formula: see text]. Complex interactions between cations and anions are observed in all investigated systems. By further addition of water and TiCl [Formula: see text] this complex interaction network is extended. Observations of the radial distribution functions and number integrals show that water and TiCl [Formula: see text] not only compete with each other to interact mainly with [Cl] [Formula: see text] , which strongly influences the cation-[BF [Formula: see text]] [Formula: see text] interaction, but also interact with each other, which leads to the fact that in certain systems the cation-anion interaction is enhanced. Further investigations of the Voronoi polyhedra analysis have demonstrated that water has a greater impact on the nanosegregated system than TiCl [Formula: see text] which is also due to the fact of the shear amount of water relative to all other components and its higher mobility compared to TiCl [Formula: see text]. Overall, the polar network of the IL mixture collapses by including water and TiCl [Formula: see text]. In the case of [Cl] [Formula: see text] chloride enters the water continuum, while [BF [Formula: see text]] [Formula: see text] remains largely unaffected, which deeply affects the interaction of the ionic liquid (IL) network.