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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.

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.

The AI agent, incorporating a language model-based molecular generator and a graph neural network-based molecular property predictor, processes a set of user-provided molecules (green) and produces/suggests new molecules (red) with desired chemical/physical properties (i.e. excitation energy). Image credit: Pilsun You, Jason Smith/ORNL, U.S. DOE

A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. 

ORNL researchers are establishing a digital thread of data, algorithms and workflows to produce a continuously updated model of earth systems.

Digital twins are exactly what they sound like: virtual models of physical reality that continuously update to reflect changes in the real world.

 

Scientists at Oak Ridge National Laboratory contributed to several chapters of the Fifth National Climate Assessment, providing expertise in complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling. Credit: ORNL, U.S. Dept. of Energy

Scientists at ORNL used their knowledge of complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling to inform the nation’s latest National Climate Assessment, which draws attention to vulnerabilities and resilience opportunities in every region of the country.

Photo collage with text that reads " A New era of discovery"

ORNL, a bastion of nuclear physics research for the past 80 years, is poised to strengthen its programs and service to the United States over the next decade if national recommendations of the Nuclear Science Advisory Committee, or NSAC, are enacted.

The ORNL DAAC gathers, processes, archives and distributes information on key land processes, including the shifting ecological and geomorphological features of the U.S. Atchafalaya and Terrebonne basins gathered by the NASA Delta-X mission shown here. Credit: NASA Delta-X

In 1993 as data managers at ORNL began compiling observations from field experiments for the National Aeronautics and Space Administration, the information fit on compact discs and was mailed to users along with printed manuals.

 A group of ORNL staff standing in a long corridor with flags hanging from the ceiling

For 25 years, scientists at Oak Ridge National Laboratory have used their broad expertise in human health risk assessment, ecology, radiation protection, toxicology and information management to develop widely used tools and data for the U.S. Environmental Protection Agency as part of the agency’s Superfund program.

Conceptual art depicts an atomic nucleus and merging neutron stars, respectively, areas of study in ORNL-led projects called NUCLEI and ENAF within the Scientific Discovery through Advanced Computing, or SciDAC, program. Credit: Adam Malin/ORNL, U.S. Dept. of Energy

ORNL is leading two nuclear physics research projects within the Scientific Discovery through Advanced Computing, or SciDAC, program from the Department of Energy Office of Science.

oxygen isotope 28

Rare isotope oxygen-28 has been determined to be "barely unbound" by experiments led by researchers at the Tokyo Institute of Technology and by computer simulations conducted at ORNL. The findings from this first-ever observation of 28O answer a longstanding question in nuclear physics: can you get bound isotopes in a very neutron-rich region of the nuclear chart, where instability and radioactivity are the norm?