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Researchers conduct largest, most accurate molecular dynamics simulations to date of two million correlated electrons using Frontier, the world’s fastest supercomputer. The simulation, which exceed an exaflop using full double precision, is 1,000 times greater in size and speed than any quantum chemistry simulation of it's kind.

Digital image of molecules would look like. There are 10 clusters of these shapes in grey, red and blue with a teal blue background

Oak Ridge National Laboratory scientists have developed a method leveraging artificial intelligence to accelerate the identification of environmentally friendly solvents for industrial carbon capture, biomass processing, rechargeable batteries and other applications.

Colorful circles with symbols of Vc, Vh and Vt inside. Blue, Orange and Pink

Researchers used quantum simulations to obtain new insights into the nature of neutrinos — the mysterious subatomic particles that abound throughout the universe — and their role in the deaths of massive stars.

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In May, the Department of Energy’s Oak Ridge and Brookhaven national laboratories co-hosted the 15th annual International Particle Accelerator Conference, or IPAC, at the Music City Center in Nashville, Tennessee. 

ORNL researcher Louise Evans is working to ensure safeguards approaches and verification technologies are integrated early in the design process of advanced reactor technologies. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Researchers tackling national security challenges at ORNL are upholding an 80-year legacy of leadership in all things nuclear. Today, they’re developing the next generation of technologies that will help reduce global nuclear risk and enable safe, secure, peaceful use of nuclear materials, worldwide.

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.

The transportation and industrial sectors together account for more than 50% of the country’s carbon footprint. Defossilization could help reduce new emissions from these and other difficult-to-electrify segments of the U.S. economy.

Scientists at Oak Ridge National Laboratory and six other Department of Energy national laboratories have developed a United States-based perspective for achieving net-zero carbon emissions. 

DOE national laboratory scientists led by Oak Ridge National Laboratory have developed the first tree dataset of its kind, bridging molecular information about the poplar tree microbiome to ecosystem-level processes. Credit: Andy Sproles, ORNL/U.S. Dept. of Energy

A first-ever dataset bridging molecular information about the poplar tree microbiome to ecosystem-level processes has been released by a team of DOE scientists led by ORNL. The project aims to inform research regarding how natural systems function, their vulnerability to a changing climate and ultimately how plants might be engineered for better performance as sources of bioenergy and natural carbon storage.

ORNL engineer Canan Karakaya uses computational modeling to design and improve chemical reactors and how they are operated to convert methane, carbon dioxide, ammonia or ethanol into higher-value chemicals or energy-dense fuels. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Canan Karakaya, a R&D Staff member in the Chemical Process Scale-Up group at ORNL, was inspired to become a chemical engineer after she experienced a magical transformation that turned ammonia gas into ammonium nitrate, turning a liquid into white flakes gently floating through the air.