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ORNL scientists used molecular dynamics simulations, exascale computing, lab testing and analysis to accelerate the development of an energy-saving method to produce nanocellulosic fibers.

A team led by scientists at ORNL identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab’s supercomputers and follow-on analysis.

Illustration of oscillating UCI3 bonds

Researchers for the first time documented the specific chemistry dynamics and structure of high-temperature liquid uranium trichloride salt, a potential nuclear fuel source for next-generation reactors. 

The Frontier supercomputer simulated magnetic responses inside calcium-48, depicted by red and blue spheres. Insights into the nucleus’s fundamental forces could shed light on supernova dynamics.

Nuclear physicists at the Department of Energy’s Oak Ridge National Laboratory recently used Frontier, the world’s most powerful supercomputer, to calculate the magnetic properties of calcium-48’s atomic nucleus. 

This is an image of a man sitting at a computer with three screens.

Researchers conduct largest, most accurate molecular dynamics simulations to date of two million correlated electrons using Frontier, the world’s fastest supercomputer. The simulation, which exceed an exaflop using full double precision, is 1,000 times greater in size and speed than any quantum chemistry simulation of it's kind.

Arial view of the Atchafalaya Basin

In the wet, muddy places where America’s rivers and lands meet the sea, scientists from the Department of Energy’s Oak Ridge National Laboratory are unearthing clues to better understand how these vital landscapes are evolving under climate change.

Colorful circles with symbols of Vc, Vh and Vt inside. Blue, Orange and Pink

Researchers used quantum simulations to obtain new insights into the nature of neutrinos — the mysterious subatomic particles that abound throughout the universe — and their role in the deaths of massive stars.

Four thermometers are pictured across the top of the image with an image of a city in the bottom left, with a color block version of that city in the bottom right.

Researchers at Oak Ridge National Laboratory have developed free data sets to estimate how much energy any building in the contiguous U.S. will use in 2100. These data sets provide planners a way to anticipate future energy needs as the climate changes.

ORNL researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. Credit: Andy Sproles/ORNL, U.S. Dept. of Energy

ORNL researchers have teamed up with other national labs to develop a free platform called Open Energy Data Initiative Solar Systems Integration Data and Modeling to better analyze the behavior of electric grids incorporating many solar projects. 

Frontier supercomputer sets new standard in molecular simulation

When scientists pushed the world’s fastest supercomputer to its limits, they found those limits stretched beyond even their biggest expectations. In the latest milestone, a team of engineers and scientists used Frontier to simulate a system of nearly half a trillion atoms — the largest system ever modeled and more than 400 times the size of the closest competition.

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.