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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.

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. 

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. 

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S. Credit: Andy Sproles/ ORNL,U.S. Dept. of Energy

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S.

Researchers relied on support from ORNL’s Quantum Computing User Program to simulate a key quantum state at one of the largest scales reported. The findings could mark a step toward improving quantum simulations.  Credit: Getty Images

Researchers simulated a key quantum state at one of the largest scales reported, with support from the Quantum Computing User Program, or QCUP, at ORNL. 

Intern Noah Miller, left, and his mentor, Joe McVeigh, stand with their poster at the American Glovebox Society conference in 2023.

College intern Noah Miller is on his 3rd consecutive internship at ORNL, currently working on developing an automated pellet inspection system for Oak Ridge National Laboratory’s Plutonium-238 Supply Program. Along with his success at ORNL, Miller is also focusing on becoming a mentor for kids, giving back to the place where he discovered his passion and developed his skills. 

ORNL’s Kate Evans has been awarded the 2024 Society for Industrial and Applied Mathematicians Activity Group on Mathematics of Planet Earth Prize.

Kate Evans, director for the Computational Sciences and Engineering Division at ORNL, has been awarded the 2024 Society for Industrial and Applied Mathematicians Activity Group on Mathematics of Planet Earth Prize.