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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. 

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. 

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.

Credit: Tyler Spano/ORNL, U.S. Dept. of Energy

Nuclear nonproliferation scientists at ORNL have published the Compendium of Uranium Raman and Infrared Experimental Spectra, a public database and analysis of structure-spectral relationships for uranium minerals. This first-of-its-kind dataset and corresponding analysis fill a key gap in the existing body of knowledge for mineralogists and actinide scientists. 

Assaf Anyamba Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

ORNL’s Assaf Anyamba has spent his career using satellite images to determine where extreme weather may lead to vector-borne disease outbreaks. His work has helped the U.S. government better prepare for outbreaks that happen during periods of extended weather events such as El Niño and La Niña, climate patterns in the Pacific Ocean that can affect weather worldwide. 

Representatives from several local partners attended a ribbon-cutting for the new SkyNano facility in Louisville, Tennesse. Front row, from left to right are Deborah Crawford, vice chancellor for research at the University of Tennessee, Knoxville; Tom Rogers, president and chief executive officer of the UT Research Park; Lindsey Cox, CEO of LaunchTN; Cary Pint, SkyNano co-founder and chief technology officer; Susan Hubbard, ORNL deputy for science and technology; Anna Douglas, SkyNano co-founder and CEO; Ch

SkyNano, an Innovation Crossroads alumnus, held a ribbon-cutting for their new facility. SkyNano exemplifies using DOE resources to build a successful clean energy company, making valuable carbon nanotubes from waste CO2. 

ORNL

ORNL took home the top honors in three categories at the second annual DOE Geospatial Science Poster competition, held on National GIS Day. For the second year in a row, DOE awarded ORNL top prize as Best Geospatial Program. Additionally, ORNL geospatial researchers took home first place prizes for their posters in the Best Departmental Element Alignment and Best Cartography categories.