(553c) Molecular Modeling of Ionic Liquid-Ionic Liquid Mixtures with a Common Anion

Ionic liquids (ILs) are currently being considered as next generation solvents due to their unique properties such as negligible vapor pressure, high thermal stability, and tunability based on desired application. However, some common drawbacks such as high viscosity and low conductivity of many ILss have led to the study of combining IL with common solvents and/or with other IL to alter and induce new desired properties. The availability of a wide variety of cations and anion enable a large number of ILs that can be synthesized. Combination of two or more ILs will increase the diversity of available ILs even further. Although a tremendous amount of study has been done on various pure IL families, investigations focused on IL-IL mixtures are limited. Experimentally studying these binary IL mixtures at various concentrations is time-consuming. However, with the rapid advances in computational power, molecular simulations present a unique opportunity to model these binary ILs at various concentrations. So far the IL-IL mixture literature has been dominated by two ILs sharing a common cation.

In this presentation, we employ molecular simulations to understand molecular-level interactions in IL-IL mixture comprising of a common anion and two cations. Specifically, we will investigate several IL mixtures in which an imidazolium cation will be paired with either an ammonium- or phosphonium-based cation. For these systems, we will present thermodynamic, transport and structural properties as a function of cation compositions.