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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.

From left, J.D. Rice, Trevor Michelson and Chris Seck look at a monitor in Seck’s lab. The three are wearing safety glasses to protect against the laser beams used by the scanning vibrometer, which is helping Seck quantify vibration of an appliance in his lab. Carlos Jones/ORNL, U.S. Dept. of Energy

ORNL scientists are working on a project to engineer and develop a cryogenic ion trap apparatus to simulate quantum spin liquids, a key research area in materials science and neutron scattering studies.

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.

A newly completed tunnel section will provide the turning and connecting point for the Spallation Neutron Source particle accelerator and the planned Second Target Station. Credit: ORNL, U.S. Dept. of Energy

The new section of tunnel will provide the turning and connecting point for the accelerator beamline between the existing particle accelerator at ORNL’s Spallation Neutron Source and the planned Second Target Station, or STS. When complete, the PPU project will increase accelerator power up to 2.8 megawatts from its current record-breaking 1.7 megawatts of beam power.

Testing with ORNL tribology equipment found that new ionic liquid-based lubricant additives developed for water turbines significantly reduced friction and equipment wear. Credit: Genevieve Martin, ORNL/U.S. Dept. of Energy

Scientists at the Department of Energy’s Oak Ridge National Laboratory have developed lubricant additives that protect both water turbine equipment and the surrounding environment.

The EPA approved the registration and use of a renewable gasoline blendstock developed by Vertimass LLC and Oak Ridge National Laboratory that can significantly reduce vehicle emissions when added to conventional fuels. Credit: Adam Malin/ORNL, U.S. Dept. of Energy

The U.S. Environmental Protection Agency has approved the registration and use of a renewable gasoline blendstock developed by Vertimass LLC and ORNL that can significantly reduce the emissions profile of vehicles when added to conventional fuels. 

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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 Thomas Proffen, mentee recognized by National Center for Women & Information Technology

Thomas Proffen, a neutron scattering scientist at ORNL and founder of Oak Ridge Computer Science Girls, was recognized with an award from the National Center for Women & Information Technology, or NCWIT. In addition, one of his students received a national honor from the organization. 

Rigoberto Advincula has been elected to the to the AIMBE College of Fellows. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Rigoberto “Gobet” Advincula, a scientist with joint appointments at ORNL and the University of Tennessee, has been named a Fellow of the American Institute for Medical and Biological Engineering.

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.