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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. 

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. 

Iridium-192 will be irradiated in the High Flux Isotope Reactor at ORNL before being sent to QSA Global for processing.

A key industrial isotope, iridium-192, has not been produced in the U.S. in almost 20 years. DOE's Isotope Program and QSA Global Inc. announced a joint product development agreement to initiate U.S. production of iridium-192. 

This CyberShake Study 22.12 seismic hazard model shows the Southern California regions (in reds and yellows) expected to experience strong ground motions at least once in the next 2,500 years. Image Credit: Statewide California Earthquake Center (SCEC).

Researchers at the Statewide California Earthquake Center are unraveling the mysteries of earthquakes by using physics-based computational models running on high-performance computing systems at ORNL. The team’s findings will provide a better understanding of seismic hazards in the Golden State. 

Symposium guests view posters in the poster competition. Credit: Laetitia Delmau/ORNL, U.S. Dept. of Energy

The 21st Symposium on Separation Science and Technology for Energy Applications, Oct. 23-26 at the Embassy Suites by Hilton West in Knoxville, attracted 109 researchers, including some from Austria and the Czech Republic. Besides attending many technical sessions, they had the opportunity to tour the Graphite Reactor, High Flux Isotope Reactor and both supercomputers at ORNL.

QSC Director Travis Humble, who gave a lunchtime talk on transitioning good ideas to device development, learns about one of the many quantum research efforts featured at the poster session. Credit: Alonda Hines/ORNL, U.S. Dept. of Energy

On Nov. 1, about 250 employees at Oak Ridge National Laboratory gathered in person and online for Quantum on the Quad, an event designed to collect input for a quantum roadmap currently in development. This document will guide the laboratory's efforts in quantum science and technology, including strategies for expanding its expertise to all facets of the field.

Frontier’s exascale power enables the Simple Cloud-Resolving E3SM Atmosphere Model to run years’ worth of climate simulations at unprecedented speed and scale. Credit: Ben Hillman/Sandia National Laboratories, U.S. Dept. of Energy

A 19-member team of scientists from across the national laboratory complex won the Association for Computing Machinery’s 2023 Gordon Bell Special Prize for Climate Modeling for developing a model that uses the world’s first exascale supercomputer to simulate decades’ worth of cloud formations.