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Materials

Frontier data center imageScience

Forging Ahead with Frontier: Ready to Crush Science

Computational users at the Oak Ridge Leadership Computing Facility (OLCF) are running scientific codes on Frontier’s architecture in the form of a powerful test system at the OLCF called Crusher. Frontier, an HPE Cray EX supercomputer capable of 1018 calculations per second—or 10 with 18 zeroes—was installed in late 2021 and is…
Rachel McDowell
March 28, 2022
Visualization of an aerosolized SARS-CoV-2 particle with various components inside and outside the particle.Science

2021 at the OLCF: Year in Review

In 2021, supercomputing at the US Department of Energy's (DOE's) Oak Ridge National Laboratory (ORNL) enabled new scientific breakthroughs amid the global pandemic. From modeling small particles called quarks to simulating turbulence in fusion reactors, the Oak Ridge Leadership Computing Facility's (OLCF's) flagship supercomputer, Summit, continued to provide unprecedented opportunities…
Rachel McDowell
December 30, 2021
Science

Shape-Based Model Sheds Light on Simplified Protein Binding

Can something as simple as shape fully determine whether or not proteins will bind together? Scientists are commissioning supercomputers to find out. A team led by Sharon Glotzer, distinguished professor and department chair of chemical engineering at the University of Michigan (UM), used the 200-petaflop Summit supercomputer at the US…
Rachel McDowell
August 9, 2021
Science

Computer Simulations Shed Light on Nanomaterial Structures

2D nanomaterials, with a thickness of a single layer of atoms, have unique electrical and optical properties that make them good candidates for use in electronics and optical sensors. An increasing range of these ultrathin materials can now be synthesized, and the ways in which they emit and absorb light…
Rachel McDowell
April 22, 2021
Science

Summit Helps Predict Molecular Breakups

Designing materials with certain properties is the first step to making computer chips that can store more information, superconductors that could help to solve the world’s energy problems, and drugs that work more efficiently in the human body. The transition metals in the periodic table of elements are crucial to…
Rachel McDowell
June 24, 2020
Science

Science at Exascale: Molecular Dynamics for Materials

Frontier is an exascale computer planned for delivery at the Oak Ridge Leadership Computing Facility in 2021. The system will support a wide range of scientific applications for advanced modeling and simulation, as well as high-performance data analytics and artificial intelligence. In the “Science at Exascale” Q&A series, researchers working…
Rachel McDowell
May 7, 2019
Science

Titan Takes Fluoride from Taps and Toothpaste to Batteries

In today’s technology landscape, companies are continually making improvements to electronic devices. Bigger screens, better cameras, and smarter systems are just some of the improvements these companies promise to consumers with each product upgrade. But one question remains: where are the long-lasting batteries? A collaboration of researchers recently made a…
Rachel McDowell
December 21, 2018
Science

Titan Speeds Inquiry into Engine Alloys That Can Take the Heat

Simulations performed on the Cray XK7 Titan supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) filled in a knowledge gap about high-temperature–capable alloys and inspired engineers to successfully develop a new cast aluminum–copper alloy that promises to withstand engine temperatures as high as 300°C—a temperature too extreme for current…
Rachel McDowell
September 17, 2018
Science

Putting the Pedal to the Metal in the Hunt for Alloys

High-temperature alloys, often used in power plants and automobile engines, are valued in engineering because they can withstand temperatures that are a high fraction of their melting point. Operating power plants and engines at higher temperatures typically allows for more efficient energy generation, so developing higher temperature alloys is desirable.…
Rachel McDowell
June 26, 2017