One of the U. S. Department of Energy primary objectives focuses on maintaining availability of critical materials and nuclear fuel resources. It is estimated that the oceans contain more than 1000 times the uranium reserves found in land (approximately 4.5 billion tons of uranium). Therefore, optimizing uranium sequestration from seawater could be essential to securing a supply of uranium. Accurate computational methods are essential to providing deeper understanding of the chemical processes involved in uranyl binding, as well as increasing prediction capabilities in separations and characterization techniques.<br/><br/>An in-depth study of the process involved in sequestering uranium from seawater, and binding preferences and characterization of an aromatic tridentate amidoxime uranyl complex will be presented. Density functional theory and <i>ab initio </i>approaches are applied to understanding the complexation of uranyl with carbonates and the competition experienced by binding agents in seawater due to other metals available. The impact of theoretical methods on characterization and energetics will also be discussed.

Sequestering uranium from seawater: Accurate predictions of thermochemistry and structural properties

251st National Meeting (2016)

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