The world’s most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of its kind. The simulation was conducted by a team of researchers at the University of Melbourne, the Department…
When element 61, also known as promethium, was first isolated by scientists at the Department of Energy’s Oak Ridge National Laboratory in 1945, it completed the series of chemical elements known as lanthanides. However, aspects of the element’s exact chemical nature have remained a mystery until last year, when a…
A team of computational scientists at the Department of Energy’s Oak Ridge National Laboratory has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. Understanding how a molecule interacts with light is essential to uncovering its electronic and optical…
According to the World Health Organization, each year influenza infects an estimated 1 billion people worldwide. Between 3 and 5 million of these cases are severe, and up to 650,000 cases result in influenza-related respiratory deaths. Seasonal flu vaccines are reformulated each year to match the dominant strains, and when…
In October, a scientist whose research was supported by modeling and simulation efforts on supercomputers at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) shared the Nobel Prize in Chemistry 2021. Dmytro Bykov, a computational scientist at ORNL used the Summit supercomputer to support research by a…
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…
Ashleigh Barnes simulates metal–organic frameworks (MOFs) using the LSDalton chemistry code. Pictured left, a visualization of a magnesium-based MOF made up of magnesium ions (green) and organic linkers consisting of carbon (tan), oxygen (orange), and hydrogen (white) atoms. A carbon dioxide molecule (floating tan and orange molecule) has been adsorbed…
OLCF computational scientist Dmitry Liakh, left, and performance analyst Frank Winkler display a visual analysis of the improved runtime performance of a numerical tensor algebra library that can be used by chemistry applications on Summit, the OLCF’s next leadership computing system. Preparing for a new supercomputer at the Oak Ridge…
OLCF Scientific Computing Group leader Tjerk Straatsma was recently elected a AAAS fellow in chemistry. Straatsma will be inducted in February at the AAAS Annual Meeting in Boston. At its core, the aim of science is to explain and understand. Each year, the world’s largest multidisciplinary scientific society, the American…
Ever since Italian physicist Alessandro Volta invented the first battery out of a stack of copper and zinc disks separated by moistened cardboard, scientists have been searching for better battery materials. Lithium-ion batteries, which are lighter, longer-lasting, and functional under a wider range of temperatures than standard batteries, power everything…
A multi-institution team led by the University of Alabama’s David Dixon is using Titan to understand actinide chemistry at the molecular level in hopes of designing methods to clean up contamination and safely store spent nuclear fuel.
OLCF scientific computing group leader Tjerk Straatsma traveled to the Netherlands in September to serve as an instructor for the European Master in Theoretical Chemistry and Computational Modelling program, which offers an international intensive summer school for students.
Using computational molecular dynamics simulations, researchers at ORNL and the University of Tennessee–ORNL Joint Institute for Computational Sciences have discovered a molecular “switch” in a receptor that controls cell behavior.
