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Frontier supercomputer sets new standard in molecular simulation

When scientists pushed the world’s fastest supercomputer to its limits, they found those limits stretched beyond even their biggest expectations. In the latest milestone, a team of engineers and scientists used Frontier to simulate a system of nearly half a trillion atoms — the largest system ever modeled and more than 400 times the size of the closest competition.

ORNL researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. Credit: Andy Sproles/ORNL, U.S. Dept. of Energy

ORNL researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. 

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.

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. 

New research predicts peak groundwater extraction for key basins around the globe by the year 2050. The map indicates groundwater storage trends for Earth’s 37 largest aquifers using data from the NASA Jet Propulsion Laboratory GRACE satellite. Credit: NASA.

Groundwater withdrawals are expected to peak in about one-third of the world’s basins by 2050, potentially triggering significant trade and agriculture shifts, a new analysis finds. 

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.