Scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic and IBM have used quantum computers to calculate molecular configurations of a material used in fusion energy research, what the organizations are calling the first known demonstration of this technique for this type of application.
The research, published on arXiv, focused on modeling nine molecular configurations of FLiBe, a molten salt made of fluorine, lithium and beryllium that’s considered a top candidate for producing and extracting tritium fuel inside future fusion reactors.
Tritium is a key fuel component for most proposed fusion energy systems, but it’s extremely scarce in nature. Finding better ways to produce and recover it has become a priority for researchers trying to make commercial fusion power more viable.
The research team paired quantum computing with classical high-performance computing techniques to model FLiBe’s electronic behavior at the atomic level. The researchers say this hybrid approach makes it possible to run calculations that get increasingly difficult for classical computers alone as molecular complexity increases.
The project builds on quantum-centric supercomputing methods previously used to simulate large biological systems. Here, researchers applied those same techniques to materials science, studying how FLiBe interacts with tritium under conditions similar to those expected inside fusion reactors.
According to the researchers, the calculations offer deeper insight into how the material binds tritium and how its molecular structure shifts under extreme operating conditions. These findings could help scientists evaluate candidate materials before moving to more costly lab experiments.
The work supports the U.S. Department of Energy’s Genesis Mission, an initiative aimed at combining high-performance computing, AI and quantum computing to speed up scientific discovery across the department’s national laboratories.
“Bringing quantum, AI, and classical computing together is essential to tackling our society’s most fundamental scientific challenges — unlocking capabilities which none of these paradigms can access alone,” said Jerry Chow, CTO of Quantum-Centric Supercomputing at IBM. “These results add to mounting evidence that quantum-centric supercomputing is now a practical scientific tool for problems that have long challenged chemists, engineers, and materials scientists.”
The collaboration is set to continue, with researchers working to cut down data transfer times between quantum and classical computing systems while scaling up the size of molecular simulations. The long-term goal is a workflow that lets fusion researchers design and evaluate new materials more efficiently.
The research follows a string of recent quantum computing demonstrations from IBM, including simulations of biological molecules and magnetic materials, as the company keeps expanding quantum computing’s role in scientific research.
The Bottom Line
Commercial fusion energy hinges on materials that can produce and retain tritium under extreme operating conditions. This research shows how quantum computing can work alongside traditional supercomputers to model complex materials with greater precision, a combination that could speed up materials discovery for energy, chemistry and other scientific fields.