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