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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.

Jiafu Mao, left, and Yaoping Wang discuss their analysis of urban and rural vegetation resilience across the United States in the EVEREST visualization lab at ORNL. Credit: Carlos Jones, ORNL/U.S. Dept. of Energy

Scientists at ORNL completed a study of how well vegetation survived extreme heat events in both urban and rural communities across the country in recent years. The analysis informs pathways for climate mitigation, including ways to reduce the effect of urban heat islands.

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.

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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 researchers are developing algorithms and multilayered communication and control systems that make electric vehicle chargers operate more reliably, even if there is a voltage drop or disturbance in the electric grid. Credit: Andy Sproles/ORNL, US Dept. of Energy

ORNL researchers are working to make EV charging more resilient by developing algorithms to deal with both internal and external triggers of charger failure. This will help charging stations remain available to traveling EV drivers, reducing range anxiety.

Intern Noah Miller, left, and his mentor, Joe McVeigh, stand with their poster at the American Glovebox Society conference in 2023.

College intern Noah Miller is on his 3rd consecutive internship at ORNL, currently working on developing an automated pellet inspection system for Oak Ridge National Laboratory’s Plutonium-238 Supply Program. Along with his success at ORNL, Miller is also focusing on becoming a mentor for kids, giving back to the place where he discovered his passion and developed his skills. 

Astrophysicists at the State University of New York, Stony Brook, and University of California, Berkeley created 3D simulations of X-ray bursts on the surfaces of neutron stars. Two views of these X-ray bursts are shown: the left column is viewed from above while the right column shows it from a shallow angle above the surface.

Astrophysicists at the State University of New York, Stony Brook and University of California, Berkeley, used the Oak Ridge Leadership Computing Facility’s Summit supercomputer to compare models of X-ray bursts in 2D and 3D.