Deep Eutetic Solvents
Ionic liquids are being studied at Penn State for oil recovery and extraction of oil from tar sands due to their extraordinary properties. In collaboration with this experimental effort, lead by Dr. Paul Painter, we are utilizing molecular simulations to further understand the thermodynamic and transport properties in these systems. Deep eutectic solvents (DES), considered ionic liquid analogues, show high promise as novel solvents for these applications. DES, a mixture typically containing a quaternary ammonium salt and a hydrogen bond donor, are available at a much lower cost than typical imidazolium ionic liquids, and additionally are environmentally benign.
Atomistic molecular dynamics simulations have been performed on these systems using different force field parameters, including the incorporation of reduced charges for the ionic species. A simulation box showing the atomistic detail is shown on the right. Comparison of the experimental and simulated data from the choline chloride/urea system in a 1:2 ratio showed interesting interactions involving NH2 vibrations as a result of the hydrogen bonding environment of the complexed system.