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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 researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. Credit: Andy Sproles/ORNL, U.S. Dept. of Energy

ORNL researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. 

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.

Study reveals flaw in long-accepted approximation used in water simulations

Computational scientists at ORNL have published a study that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond time step. According to the team’s findings, using anything greater than a 0.5 femtosecond time step can introduce errors in both the dynamics and thermodynamics when simulating water using a rigid-body description.

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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. 

Oak Ridge National Laboratory’s Sachin Nimbalkar, left, and Thomas Wenning guide energy-saving training activities for industry during Energy Bootcamps, hosted by DOE’s Better Plants program. Credit: ORNL, U.S. Dept. of Energy

Helping hundreds of manufacturing industries and water-power facilities across the U.S. increase energy efficiency requires a balance of teaching and training, blended with scientific guidance and technical expertise. It’s a formula for success that ORNL researchers have been providing to DOE’s Better Plants Program for more than a decade.

New research predicts peak groundwater extraction for key basins around the globe by the year 2050. The map indicates groundwater storage trends for Earth’s 37 largest aquifers using data from the NASA Jet Propulsion Laboratory GRACE satellite. Credit: NASA.

Groundwater withdrawals are expected to peak in about one-third of the world’s basins by 2050, potentially triggering significant trade and agriculture shifts, a new analysis finds. 

As a chemical engineer focusing on low-carbon energy sources like hydrogen, Cheekatamarla’s research at ORNL supports the deployment of clean energy technologies in buildings and industries. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Cheekatamarla is a researcher in the Multifunctional Equipment Integration group with previous experience in product deployment. He is researching alternative energy sources such as hydrogen for cookstoves and his research supports the decarbonization of building technologies.