This work is part of the Materials Science of Actinides Energy Frontier Research Center, headquartered at Notre Dame. The mission of the MSA is to conduct transformative research in the actinide sciences with full integration of experimental and computational approaches, and an emphasis on research questions that are important to the energy future of the nation.
The research has been carried out by Ken Newcomb and has focused on two areas:
- The speciations of actinide ions such as uranyl and plutonyl with ionic ligands such as chloride, carbonate and nitrate in water.
- The solvation structure and counterion distribution in uranium nanoclusters dissolved in water.
The figure below shows the computed potential of mean force for the sulfate ion associations with a uranyl ion in water.
Note that there are two minima, corresponding to two different contact ion pair configurations. The ion binds very strongly at about -60 kJ/mol.
We are also studying the free energy and structure of counterions in U20 clusters. The figure below shows the computed potentials of mean force for the addition of Rb+ ions into a U20 cluster solvated in water. These calculations help us understand how uranium clusters assemble in solution and form larger structures.
This work was supported by the Office of Basic Energy Sciences of the U.S. Dept of Energy as part of the Materials Science of Actinides Energy Frontier Research Center (DE-SC0001089).