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Study reveals flaw in long-accepted approximation used in water simulations

Computational scientists at ORNL have published a study that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond time step. According to the team’s findings, using anything greater than a 0.5 femtosecond time step can introduce errors in both the dynamics and thermodynamics when simulating water using a rigid-body description.

The transportation and industrial sectors together account for more than 50% of the country’s carbon footprint. Defossilization could help reduce new emissions from these and other difficult-to-electrify segments of the U.S. economy.

Scientists at Oak Ridge National Laboratory and six other Department of Energy national laboratories have developed a United States-based perspective for achieving net-zero carbon emissions. 

Chengyun Hua

The Quantum Voices series is designed to share the stories of the quantum researchers and technical experts behind the Quantum Science Center’s past, present and future accomplishments. Chengyun Hua is highlighted for this edition, talking about her role in the Quantum Science Center. 

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Simulations performed on the Summit supercomputer at ORNL are cutting through that time and expense by helping researchers digitally customize the ideal alloy. 

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S. Credit: Andy Sproles/ ORNL,U.S. Dept. of Energy

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S.

Researchers relied on support from ORNL’s Quantum Computing User Program to simulate a key quantum state at one of the largest scales reported. The findings could mark a step toward improving quantum simulations.  Credit: Getty Images

Researchers simulated a key quantum state at one of the largest scales reported, with support from the Quantum Computing User Program, or QCUP, at ORNL. 

ORNL quantum researchers, from left, Brian Williams, Phil Evans, and Nick Peters work on their quantum key distribution system.

ORNL scientists have spent the past 20 years studying quantum photonic entanglement. Their partnership with colleagues at Los Alamos National Laboratory and private industry partner Qubitekk led to development of the nation’s first industry-led commercial quantum network. This type of network could ultimately help secure the nation’s power grid and other infrastructure from cyberattacks.

ORNL postdoctoral research associate Alex Miloshevsky presents his novel research in quantum networks at the 2024 OFC conference.

ORNL was front and center recently at one of the world’s largest optical networking conferences, the 2024 Optic Fiber Communication Conference and Exhibition, or OFC. ORNL researchers had major roles at the OFC 2024, a three-day event held in San Diego, California from March 26-28 which featured thousands of the world’s leading optical communications and networking professionals. 

ORNL researcher Brian Williams prepares for a demonstration of a quantum key distribution system. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

An experiment by researchers at the Department of Energy’s Oak Ridge National Laboratory demonstrated advanced quantum-based cybersecurity can be realized in a deployed fiber link. 

Chuck Greenfield, former assistant director of the DII-D National Fusion Program at General Atomics, has joined ORNL as ITER R&D Lead.

Chuck Greenfield, former assistant director of the DIII-D National Fusion Program at General Atomics, has joined ORNL as ITER R&D Lead.