Ionic liquids are a technologically important class of materials that enjoy unique physical and chemical properties. These properties can be designed for specific applications by synthetically modifying the molecular ions in the liquid, or by forming suitable mixtures of ionic liquids with other solvents. Rationally tuning the properties of ionic liquids for specific applications is an important challenge. This challenge is addressed by using molecular dynamics simulations and theoretical analysis to connect the properties of ionic liquids to the motions of the molecules in the liquid. In particular, the focus is on ionic liquids that contain small molecular solutes that serve as spectroscopic reporters, such as water, alcohols, salts, and carbon dioxide. The solutes span a range of different sizes, shapes, and physical interactions with the surrounding ionic liquid and each solute include a vibrational reporter that is sensitive to its local environment. The simulations and subsequent theoretical analysis connect directly to ultrafast two-dimensional infrared spectroscopic measurements.

Dynamics and vibrational spectroscopy of solutes in ionic liquids

253rd National Meeting (2017)

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