The U.S. Department of Energy has established advancing nuclear power as one of its primary mission objectives. Finding game-changing methods to guarantee the availability of nuclear fuel resources is critical, and recovering uranium from seawater could provide vital resources for this mission. However, the low concentration of uranium in seawater (3.3 ppb), and the vast amount of other metals in this aquatic environment present challenges for selectively extracting uranium from seawater. To date, optimization of separation methods to extract uranium from seawater has been predominantly addressed through iterative experimental approaches. A paradigm shift that merges theory and experiment will accelerate the recovery of uranyl from seawater. This new approach begins with computational design of ligands that optimize the extraction of uranium from seawater. The fundamental objective is to develop practical computational protocols with sufficient accuracy and robustness to be predictive for effective design of separation agents in the field.<br/> <br/>We studied extraction selectivity preferences of uranyl with respect to multiple ligands, including known and novel N- and O-heterocycles while utilizing high-performance computing resources. In addition to binding studies with uranyl, competing binding preferences with other metals in seawater were also addressed. Theoretical studies involved the analysis of coordination modes, electronic structure, and thermodynamic properties of the uranyl complexes. Current computational methods and novel theoretical developments applied to the recovery of uranium from seawater will be discussed.<br/> <br/>Work by Deborah Penchoff is supported by the Institute of Advanced Computational Science, SUNY Stony Brook.

Accelerating extraction of uranium from seawater through high-performance computational science: Challenges and advances

249th National Meeting (2015)

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