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air-water interface

Speeding Up Chemical Reactions

Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy’s Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the interface between water and air during a chemical reaction. The simulations have uncovered how water controls such chemical reactions by dynamically coupling with…
Coury TurczynCoury TurczynJune 17, 20255 min

A Cleaner Vision

Anyone who’s ever lathered up knows the dilemma. The same qualities that make surfactants — the chemical compounds in soaps, shampoos and detergents that penetrate grease, dissolve stains and make those satisfying suds in the shower — so effective as cleaners can also act as irritants. When splashed in the…
Matt LakinMatt LakinJanuary 13, 20258 min
Exascale new frontier OLCF Banner

Exascale’s New Frontier: GAMESS

In 2016, the Department of Energy’s Exascale Computing Project, or ECP, set out to develop advanced software for the arrival of exascale-class supercomputers capable of a quintillion (1018) or more calculations per second. That meant rethinking, reinventing and optimizing dozens of scientific applications and software tools to leverage exascale’s thousandfold…
Matt LakinMatt LakinSeptember 30, 20244 min
Researcher Giuseppe Barca looks at a molecular dynamics simulation on a computer screen.

Game-Changing Quantum Chemistry Calculations Push New Boundaries of Exascale Frontier

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…
Jeremy RumseyJeremy RumseyJuly 17, 20248 min
promethium ORNL

Quantum Chemistry and Simulation Help Characterize Coordination Complex of Elusive Element 61

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…
Betsy SonewaldBetsy SonewaldJune 7, 20246 min
molecules

ORNL Scientists Generate Molecular Datasets at Extreme Scale

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…
Coury TurczynCoury TurczynDecember 13, 20236 min
Researchers created high-resolution computer simulations that revealed incredibly dynamic movement of H1N1 glycoproteins. (credit: Lorenzo Casalino / Amaro Lab / UC San Diego)

ORNL Supercomputing Resources Support Simulation of Influenza Virus Showing Universal Vaccine Promise

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…
Quinn BurkhartQuinn BurkhartFebruary 22, 20235 min

Oak Ridge National Laboratory Supercomputers Support Nobel Prize–Winning Research

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…
Rachel McDowellRachel McDowellDecember 13, 20215 min

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 McDowellRachel McDowellDecember 21, 20188 min

Faces of Summit: Getting Acclimated

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…
Rachel McDowellRachel McDowellSeptember 17, 20188 min

Chemistry Applications Get in Top Shape for Summit

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…
Katie Elyce JonesKatie Elyce JonesApril 18, 20174 min
Tjerk Straatsma

Straatsma Named AAAS Fellow in Chemistry

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…
Jonathan HinesJonathan HinesJanuary 31, 20173 min

Researchers Flip Script for Li-Ion Electrolytes to Simulate Better Batteries

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…
Rachel McDowellRachel McDowellJanuary 31, 20179 min

Chemistry Consortium Uses Titan to Understand Actinides

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.
Eric GedenkEric GedenkApril 19, 201610 min

OLCF’s Straatsma Educates Graduate Students in Summer School Program

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.
Eric GedenkEric GedenkNovember 10, 20154 min