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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 researcher Felicia Gilliland loads experiment samples into position for the newly installed UR5E robotic arm at the BIO-SANS instrument. The industrial-grade robot changes samples automatically, reducing the need for human assistance and improving sample throughput. Credit: Jeremy Rumsey/ORNL, U.S. Dept. of Energy

The BIO-SANS instrument, located at Oak Ridge National Laboratory’s High Flux Isotope Reactor, is the latest neutron scattering instrument to be retrofitted with state-of-the-art robotics and custom software. The sophisticated upgrade quadruples the number of samples the instrument can measure automatically and significantly reduces the need for human assistance.

The Linac Coherent Light Source at DOE’s SLAC National Accelerator Laboratory in California reveals the structural dynamics of atoms and molecules through X-ray snapshots at ultrafast timescales. Pictured here is the LCLS-II tunnel. Credit: Jim Gensheimer/SLAC National Accelerator Laboratory

Plans to unite the capabilities of two cutting-edge technological facilities funded by the Department of Energy’s Office of Science promise to usher in a new era of dynamic structural biology. Through DOE’s Integrated Research Infrastructure, or IRI, initiative, the facilities will complement each other’s technologies in the pursuit of science despite being nearly 2,500 miles apart.

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.

A small droplet of water is suspended in midair via an electrostatic levitator that lifts charged particles using an electric field that counteracts gravity. Credit: Iowa State University/ORNL, U.S. Dept. of Energy

How do you get water to float in midair? With a WAND2, of course. But it’s hardly magic. In fact, it’s a scientific device used by scientists to study matter.

Seeing the difference Ac-225 could make to cancer patients made Raina Setzer want to come to ORNL to directly work with the isotope. Credit: Allison Peacock/ORNL, U.S. Dept. of Energy

Raina Setzer knows the work she does matters. That’s because she’s already seen it from the other side. Setzer, a radiochemical processing technician in Oak Ridge National Laboratory’s Isotope Processing and Manufacturing Division, joined the lab in June 2023.

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.

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?