Effects of Water Content on the Transport and Thermodynamic Properties of Phosphonium Ionic Liquids

We present a numerical investigation of the influence of water content on the dynamic properties of a family of phosphonium-based room-temperature ionic liquids. The study presents a compelling correlation between structural changes in water–ionic liquid solutions and thermodynamic and transport properties across diverse systems. The results for phosphonium ionic liquids are compared with 1-butyl-3-methylimidazolium hexaphosphate (bmimPF6) as a reference. Through this approach, phosphonium cation structure-related characteristics can be identified and placed within the broader context of ionic liquids. These insights are underpinned by observed changes in interaction energy, boiling point, diffusion rate, and viscosity, highlighting the crucial role of water molecules in weakening the strength of interactions between ions within the ionic liquid. The investigation also explains temperature-dependent trends in phosphonium cations, showing that alkyl group length and molecular symmetry are important tuning parameters for the strength of Coulomb interactions. These results contribute to a refined understanding of phosphonium ionic liquid behavior in the presence of water, offering valuable insights for optimizing their use in diverse fields.