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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.

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. 

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Rishi Pillai and his research team from ORNL will receive a Best Paper award from the American Society of Mechanical Engineers International Gas Turbine Institute in June at the Turbo Expo 2024 in London. 

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. 

3D printed “Frankenstein design” collimator show the “scars” where the individual parts are joined

Scientists at ORNL have developed 3-D-printed collimator techniques that can be used to custom design collimators that better filter out noise during different types of neutron scattering experiments

Images showing distortion caused by residual stress in the horizontal and vertical axes of material. ORNL researchers found that simply adding material in critical regions mitigates the accumulation of stress. Credit: ORNL, U.S. Dept. of Energy

ORNL scientists have determined how to avoid costly and potentially irreparable damage to large metallic parts fabricated through additive manufacturing, also known as 3D printing, that is caused by residual stress in the material. 

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. 

Astrophysicists at the State University of New York, Stony Brook, and University of California, Berkeley created 3D simulations of X-ray bursts on the surfaces of neutron stars. Two views of these X-ray bursts are shown: the left column is viewed from above while the right column shows it from a shallow angle above the surface.

Astrophysicists at the State University of New York, Stony Brook and University of California, Berkeley, used the Oak Ridge Leadership Computing Facility’s Summit supercomputer to compare models of X-ray bursts in 2D and 3D. 

ORNL’s Janet Meier presents her lightning talk about designing more sustainable materials for EVs at the inaugural National Lab Research SLAM on Capitol Hill. Credit: Blaise Douros, Lawrence Livermore National Laboratory

ORNL’s Janet Meier won the Energy Security category of the U.S. Department of Energy’s inaugural National Lab Research SLAM on Capitol Hill.