Project Description

There is substantial interest in the development of new nuclear reactors employing advanced fuel cycles with the appropriate safety and nonproliferation constraints to meet the nation’s and world’s energy needs. In addition, there are ongoing critical issues with respect to the environmental cleanup of the DOE nuclear weapons production sites as well as the safety and reliability of the Nation’s nuclear weapons stockpile. Understanding the chemistry of the actinides is one of the core issues that must be addressed in order to develop appropriate technologies, but the difficulty and expense in doing experiments on very rare and highly radioactive materials makes simulation a critical component of any program in actinide science to improve safety and reduce costs. In this project, Dixon’s team will extend its highly accurate coupled cluster CCSD(T) extrapolated complete basis set results for actinide compounds and develop new computational capabilities to study actinide complexes in various oxidation states in solution, at interfaces, and at the nanoscale. Specific areas include hydrolysis, aggregation reactions, separation systems, and the properties of interfaces. These studies will afford the team unique insights into the solvation of actinides and how to treat collective weak interactions, which are important in the formation of nanoparticles, colloids, and other phase transformation phenomena that can impact the design of separations systems.

Allocation History

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