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The Linac Coherent Light Source at DOE’s SLAC National Accelerator Laboratory in California reveals the structural dynamics of atoms and molecules through X-ray snapshots at ultrafast timescales. Pictured here is the LCLS-II tunnel. Credit: Jim Gensheimer/SLAC National Accelerator Laboratory

Plans to unite the capabilities of two cutting-edge technological facilities funded by the Department of Energy’s Office of Science promise to usher in a new era of dynamic structural biology. Through DOE’s Integrated Research Infrastructure, or IRI, initiative, the facilities will complement each other’s technologies in the pursuit of science despite being nearly 2,500 miles apart.

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. 

Architects of the Adaptable IO System, seen here with Frontier's Orion file system: Scott Klasky, left, heads the ADIOS project and leads ORNL's Workflow Systems group, and Norbert Podhorszki, an ORNL computer scientist, oversees ADIOS's continuing development. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Integral to the functionality of ORNL's Frontier supercomputer is its ability to store the vast amounts of data it produces onto its file system, Orion. But even more important to the computational scientists running simulations on Frontier is their capability to quickly write and read to Orion along with effectively analyzing all that data. And that’s where ADIOS comes in.

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. 

DOE national laboratory scientists led by Oak Ridge National Laboratory have developed the first tree dataset of its kind, bridging molecular information about the poplar tree microbiome to ecosystem-level processes. Credit: Andy Sproles, ORNL/U.S. Dept. of Energy

A first-ever dataset bridging molecular information about the poplar tree microbiome to ecosystem-level processes has been released by a team of DOE scientists led by ORNL. The project aims to inform research regarding how natural systems function, their vulnerability to a changing climate and ultimately how plants might be engineered for better performance as sources of bioenergy and natural carbon storage.

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

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. 

A multidirectorate group from ORNL attended AGU23 and came away inspired for the year ahead in geospatial, earth and climate science

ORNL scientists and researchers attended the annual American Geophysical Union meeting and came away inspired for the year ahead in geospatial, earth and climate science. 

ORNL’s Tomás Rush examines a culture as part of his research into the plant-fungus relationship that can help or hinder ecosystem health. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

New computational framework speeds discovery of fungal metabolites, key to plant health and used in drug therapies and for other uses.