Computational heavy element chemsitry

Required Availability
The End of Time
Course Credit?
Yes - CH396:398
Paid Position?

We are interested in developing a fundamental and predictive understanding of actinide chemistry in aqueous solution under conditions relevant to nuclear-waste storage and reprocessing of spent fuel to address aggregate and colloid formation. Intractable, small aggregates in nuclear-waste streams can impair clean-up, forcing a low-level waste stream to be treated as high-level waste, thereby increasing treatment costs. Metal oligomers, aggregates, clusters, nanophases and colloids are ubiquitous in aqueous chemistry. Thought to form via the condensation reactions of hydrolyzed metal ions, intrinsic dissolved aggregates or colloids are generally described as poly-dispersed hydroxides or hydrous oxides with varying stoichiometry and no well-defined structure. Actinide ions are well known to form metal-aggregates or colloids that play an important role in their chemistry especially for nuclear-energy applications. Our theoretical effort will provide a fundamental understanding of reaction energetics and the electronic drivers for the stabilization and reactivity of metal solution species, focusing on the concepts of electronegativity, hardness, and acidities. The focus of the research is the hydrolysis reactions of actinide ions in aqueous solution. The tri- and tetra-valent actinides exhibit extensive hydrolysis and condensation behavior due to their high charge density and acidity. We are predicting the acidities of An(IV) aqueous complexes for the An from Th to Lr in the important oxidation states. We are also interested in heavy element fluoride chemistry which is relevant to the development of next generation molten salt reactors.

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