News

Paper on the nature of ionic liquids in aqueous solutions is published

We recently published a paper (Patrick Yee, Jindal K. Shah andEdward J. Maginn, “State of Hydrophobic and Hydrophilic Ionic Liquids in Aqueous Solutions: Are the Ions Fully Dissociated?”,Journal of Physical Chemistry B,2013, 117, 12556-12566.DOI: 10.1021/jp405341m) in which simulations showed that hydrophobic ionic liquids can remain associated in aqueous solutions, even under highly dilute conditions. Potentials of mean force calculations enabled us to estimate associate constants for a range of different ionic liquids. Somewhat surprisingly, we find that ionic liquid salts do not behave like conventional alkali halide salts. The ions of ionic liquids can remain associated is aqueous solutions due to favorable van der Waals interactions between the ions.


Katie's paper on Uranyl and Plutonyl ion structure and dynamics in ionic liquids and water is published

Katie Maerzke, along with collaborators at LANL, has published a paper reporting the results of MD simulations designed to investigate the structure and dynamics of uranyl (VI) and plutonyl (VI) cations in ionic liquids and water solutions. Free energies of association were computed, and it was shown that the first solvation shell of the ions always consists of five oxygen atoms, whether they are from the Tf2N anion of the ionic liquid or water. Water is a much stronger ligand than Tf2N, however, and it always displaces Tf2N when present. For more information, see:

Katie Maerzke, George S. Goff, Wolfgang H. Runde,William F. Schneider, andEdward J. Maginn, “Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid / Water Mixtures via Molecular Dynamics Simulations”,Journal of Physical Chemistry B, 2013, 117, 10852-10868. DOIhttp://dx.doi.org/10.1021/jp405473b


Edward Maginn 2014ed@nd.edu