Influence of Molecular Hydrogen on Bulk and Interfacial Properties of Three Imidazolium-Based Ionic Liquids by Experiments and Molecular Dynamics Simulations

Despite the presence of molecular hydrogen (H2) in various technical applications involving ionic liquids (ILs), its effect on the bulk and interfacial properties of ILs is poorly understood. The present study investigates the influence of dissolved H2 on the viscosity, surface tension, and phase composition of three imidazolium-based ILs by experiments and Molecular Dynamics (MD) simulations between (303 and 393) K from (0.1 to 31) MPa. The surface light scattering and pendant-drop experiments showed for all three ILs that the saturated liquid viscosity does not significantly change with increasing H2 pressure, while the surface tension decreases about 5% at 8 MPa. The MD simulations could be used to clarify microscopic origins for the behavior of the macroscopic properties. They revealed not only a compensation of compression and solvation effects due to hydrostatic pressure and dissolved H2 on the viscosity, but also a weak enrichment of H2 at the IL-gas interfaces.