Scientists from Oak Ridge National Laboratory (ORNL), Cleveland Clinic and IBM have used quantum computers to calculate molecular configurations of a key fusion fuel material, marking what the team says is the first known demonstration of its kind.
The work focuses on FLiBe, a molten salt made of fluorine, lithium, and beryllium that is considered one of the leading materials for producing and extracting tritium inside future fusion reactors. Tritium is an extremely scarce hydrogen isotope needed to fuel most proposed fusion power plants.
Researchers calculated nine molecular configurations of FLiBe using quantum-centric supercomputing, combining quantum and classical computers to solve a problem that becomes increasingly difficult for conventional computing alone.
The results could help scientists better understand how tritium interacts with molten salt at the atomic level, providing insights needed to optimize future fusion reactor designs and improve tritium production.
Chasing fusion fuel
Securing enough tritium remains one of the biggest challenges facing commercial fusion energy. Because the isotope occurs only in tiny amounts naturally, future reactors are expected to generate their own tritium using materials such as FLiBe inside a surrounding molten salt blanket.
Quantum computers are particularly suited for studying the behavior of electrons that determine how atoms bond and interact. In this work, researchers applied the same quantum-centric computing techniques previously used to simulate proteins containing 12,635 atoms, extending the approach from biology into materials science.
“In order to demonstrate the capabilities catalyzed by the Genesis Mission, we have built a team of leading experts across seven DOE national labs, four universities, three industry partners and Cleveland Clinic to pursue a multi-pronged discovery cycle aimed at optimizing tritium production in molten salt fusion blanket materials,” said Tom Beck, Section Head for Science Engagement in the Computing and Computational Sciences Directorate at ORNL.
“Quantum computers, such as those built by IBM and enhanced by AI and exascale computing, are key tools that accelerate the discovery and design cycles needed to produce sufficient tritium to fuel fusion reactors.”
Hybrid computing advances
The scientists used quantum-centric supercomputing, allowing quantum processors and classical computers to work together. Quantum circuits handled the parts of the calculations best suited for quantum hardware, while conventional computing completed the remaining tasks.
This approach enabled the team to calculate the electronic structure of FLiBe with and without tritium and determine how strongly different molecular configurations bind the fuel. The researchers said these atomic-scale interactions are difficult to capture accurately using classical approximation methods alone.
“This work builds on our advances in simulating complex biological systems at scale, including proteins spanning 12,635 atoms and extends those techniques into materials science to explore fusion-relevant systems with greater accuracy and efficiency,” said Kenneth Merz, PhD, corresponding author and staff scientist at Cleveland Clinic.
The study modeled how tritium binds with molten salt, a material expected to help fuel future fusion reactors. Credit: IBM
“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.
The collaboration will next focus on reducing the time needed to transfer data between quantum and classical computers while expanding the size of molecular systems that can be modeled. Researchers ultimately hope fusion developers can use the workflow to design and evaluate their own reactor materials.
The study was published on arXiv.