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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.

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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’s Erin Webb is co-leading a new Circular Bioeconomy Systems Convergent Research Initiative focused on advancing production and use of renewable carbon from Tennessee to meet societal needs. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

ORNL’s Erin Webb is co-leading a new Circular Bioeconomy Systems Convergent Research Initiative focused on advancing production and use of renewable carbon from Tennessee to meet societal needs. 

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. 

This CyberShake Study 22.12 seismic hazard model shows the Southern California regions (in reds and yellows) expected to experience strong ground motions at least once in the next 2,500 years. Image Credit: Statewide California Earthquake Center (SCEC).

Researchers at the Statewide California Earthquake Center are unraveling the mysteries of earthquakes by using physics-based computational models running on high-performance computing systems at ORNL. The team’s findings will provide a better understanding of seismic hazards in the Golden State. 

ORNL’s Tomás Rush examines a culture as part of his research into the plant-fungus relationship that can help or hinder ecosystem health. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

New computational framework speeds discovery of fungal metabolites, key to plant health and used in drug therapies and for other uses. 
 

2023 Top Science Achievements at SNS & HFIR

The 2023 top science achievements from HFIR and SNS feature a broad range of materials research published in high impact journals such as Nature and Advanced Materials.

Alexey Serov researches ways to improve hydrogen fuel cells and materials and the electrolysis process. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

It would be a challenge for any scientist to match Alexey Serov’s rate of inventions related to green hydrogen fuel. But this researcher at ORNL has 84 patents with at least 35 more under review, so his electrifying pace is unlikely to slow down any time soon.

Naval Academy midshipmen look at tiny particle fuels while touring ORNL. Credit: Lena Shoemaker/ORNL, U.S. Dept. of Energy

Nuclear engineering students from the United States Military Academy and United States Naval Academy are working with researchers at ORNL to complete design concepts for a nuclear propulsion rocket to go to space in 2027 as part of the Defense Advanced Research Projects Agency DRACO program.

A Univ. of Michigan-led team used Frontier, the world’s first exascale supercomputer, to simulate a system of nearly 75,000 magnesium atoms at near-quantum accuracy. Credit: SC23

 

A team of eight scientists won the Association for Computing Machinery’s 2023 Gordon Bell Prize for their study that used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy.