This is the structure of a key thorium oxide cluster found in water. Researchers are studying this structure as a critical intermediate in forming larger thorium oxide particles that are potential precursors to a thorium nuclear reactor fuel. Image courtesy of UA, Argonne National LaboratoryThe U.S. Department of Energy awarded the team, led by Dr. David Dixon, UA professor and Robert Ramsay Chair of Chemistry, 250 million processor hours on supercomputers at Oak Ridge National Laboratory and Argonne National Laboratory.

“Supercomputer simulations can provide detailed information, at the molecular level, about new types of materials that are going to potentially be used for nuclear fuels,” said Dixon. The simulations create detailed pictures of complex phenomena by using codes to solve quantum mechanics equations with complex mathematical expressions.

Experiments to test both potential new fuels and nuclear clean-up techniques are expensive, particularly because radioactive materials are involved, so by simulating experimental results much money is saved, Dixon said.

“This will help guide the experimentalists to new kinds of systems,” Dixon said. “We are also trying to provide details that the experimentalists may not be able to directly measure.”

Developing better ways to process thorium as a nuclear reactor fuel and gaining a better understanding of uranium chemistry are examples of the group’s goals for the project, Dixon said. Results from the project could also eventually help with clean-ups underway at places like the Hanford Site in Washington or the Savannah River Site in South Carolina and at nuclear reactor facilities that store waste, he said.

Team members of the project, which begins Jan. 1, include researchers from the University at Buffalo, Los Alamos National Laboratory, Washington State University, Lawrence Berkeley National Laboratory, the University of Minnesota, Argonne National Laboratory and Rice University.

The supercomputer time allocations come from the Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program.  The researchers are provided remote access to the supercomputers as well as support from computer experts who design code and optimize it for the supercomputers.

“This computer time grant will also let us improve our understanding of radiocative nucleides to improve our capability to provide energy to the nation and to clean up the environment,” Dixon said.

The research focuses on the actinides, 14 heavy, radioactive chemical elements. Because the nuclei are so heavy, Einstein’s theory of relativity has to be combined with quantum mechanics for a proper treatment. This raises, Dixon said, the computational costs considerably, necessitating access to the most powerful computers in the U.S.

“By addressing these problems computationally, we can provide, at less cost, new understanding about the properties of compounds containing the actinides, and that will have a major impact on technology.”