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 The researchers embedded a programmable model into a D-Wave quantum computer chip. Credit: D-Wave

A multi-institutional team became the first to generate accurate results from materials science simulations on a quantum computer that can be verified with neutron scattering experiments and other practical techniques.

UTK researchers used neutron probes at ORNL to confirm established fundamental chemical rules can also help understand and predict atomic movements and distortions in materials when disorder is introduced, as arrows show. Credit: Eric O’Quinn/UTK

Pauling’s Rules is the standard model used to describe atomic arrangements in ordered materials. Neutron scattering experiments at Oak Ridge National Laboratory confirmed this approach can also be used to describe highly disordered materials.

ORNL assisted in investigating proteins called porins, one shown in red, which are found in the protective outer membrane of certain disease-causing bacteria and tether the membrane to the cell wall. Credit: Hyea (Sunny) Hwang/Georgia Tech and ORNL, U.S. Dept. of Energy

Scientists from Oak Ridge National Laboratory used high-performance computing to create protein models that helped reveal how the outer membrane is tethered to the cell membrane in certain bacteria.

The first neutron structure of the SARS-CoV-2 main protease enzyme revealed unexpected electrical charges in the amino acids cysteine (negative) and histidine (positive), providing key data about the virus’s replication. Credit: Jill Hemman/ORNL, U.S. Dept. of Energy

To better understand how the novel coronavirus behaves and how it can be stopped, scientists have completed a three-dimensional map that reveals the location of every atom in an enzyme molecule critical to SARS-CoV-2 reproduction.

Substituting deuterium for hydrogen makes methylammonium heavier and slows its swaying so it can interact with vibrations that remove heat, keeping charge carriers hot longer. Credit: Jill Hemman/ORNL, U.S. Dept. of Energy

Led by ORNL and the University of Tennessee, Knoxville, a study of a solar-energy material with a bright future revealed a way to slow phonons, the waves that transport heat.

Simulation of short polymer chains

Oak Ridge National Laboratory scientists have discovered a cost-effective way to significantly improve the mechanical performance of common polymer nanocomposite materials.

Analyses of lung fluid cells from COVID-19 patients conducted on the nation’s fastest supercomputer point to gene expression patterns that may explain the runaway symptoms produced by the body’s response to SARS-CoV-2. Credit: Jason B. Smith/ORNL, U.S. Dept. of Energy

A team led by Dan Jacobson of Oak Ridge National Laboratory used the Summit supercomputer at ORNL to analyze genes from cells in the lung fluid of nine COVID-19 patients compared with 40 control patients.

Sergei Kalinin

Five researchers at the Department of Energy’s Oak Ridge National Laboratory have been named ORNL Corporate Fellows in recognition of significant career accomplishments and continued leadership in their scientific fields.

The protease protein is both shaped like a heart and functions as one, allowing the virus replicate and spread. Inhibiting the protease would block virus reproduction. Credit: Andrey Kovalevsky/ORNL, U.S. Dept. of Energy

A team of researchers has performed the first room-temperature X-ray measurements on the SARS-CoV-2 main protease — the enzyme that enables the virus to reproduce.

A nanobrush made by pulsed laser deposition of CeO2 and Y2O3 with dim and bright bands, respectively, is seen in cross-section with scanning transmission electron microscopy. Credit: Oak Ridge National Laboratory, U.S. Dept. of Energy

A team led by the Department of Energy’s Oak Ridge National Laboratory synthesized a tiny structure with high surface area and discovered how its unique architecture drives ions across interfaces to transport energy or information.