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2023 Top Science Achievements at SNS & HFIR

The 2023 top science achievements from HFIR and SNS feature a broad range of materials research published in high impact journals such as Nature and Advanced Materials.

The illustration depicts ocean surface currents simulated by MPAS-Ocean. Credit: Los Alamos National Laboratory, E3SM, U.S. Dept. of Energy

A team from DOE’s Oak Ridge, Los Alamos and Sandia National Laboratories has developed a new solver algorithm that reduces the total run time of the Model for Prediction Across Scales-Ocean, or MPAS-Ocean, E3SM’s ocean circulation model, by 45%. 

Alex May, pictured above, is the first and only full-time data curator at the Department of Energy’s Oak Ridge Leadership Computing Facility. Credit: Carlos Jones and Wikimedia Commons, background/ORNL, U.S. Dept. of Energy
Alex May is the first and only full-time data curator at the Department of Energy’s Oak Ridge Leadership Computing Facility, evaluating datasets developed by computational scientists before they are made public through the OLCF’s Constellation portal for open data exchange.
The AI agent, incorporating a language model-based molecular generator and a graph neural network-based molecular property predictor, processes a set of user-provided molecules (green) and produces/suggests new molecules (red) with desired chemical/physical properties (i.e. excitation energy). Image credit: Pilsun You, Jason Smith/ORNL, U.S. DOE

A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. 

A Univ. of Michigan-led team used Frontier, the world’s first exascale supercomputer, to simulate a system of nearly 75,000 magnesium atoms at near-quantum accuracy. Credit: SC23

 

A team of eight scientists won the Association for Computing Machinery’s 2023 Gordon Bell Prize for their study that used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy.

Mat Doucet, left, of Oak Ridge National Laboratory and Sarah Blair of the National Renewable Energy Lab used neutrons to understand an electrochemical way to produce ammonia

Scientists from Stanford University and the Department of Energy’s Oak Ridge National Laboratory are turning air into fertilizer without leaving a carbon footprint. Their discovery could deliver a much-needed solution to help meet worldwide carbon-neutral goals by 2050.

Gina Tourassi. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy 

Effective Dec. 4, Gina Tourassi will assume responsibilities as associate laboratory director for the Computing and Computational Sciences Directorate at the Department of Energy’s Oak Ridge National Laboratory.

ORNL researchers are establishing a digital thread of data, algorithms and workflows to produce a continuously updated model of earth systems.

Digital twins are exactly what they sound like: virtual models of physical reality that continuously update to reflect changes in the real world.

 

A small droplet of water is suspended in midair via an electrostatic levitator that lifts charged particles using an electric field that counteracts gravity. Credit: Iowa State University/ORNL, U.S. Dept. of Energy

How do you get water to float in midair? With a WAND2, of course. But it’s hardly magic. In fact, it’s a scientific device used by scientists to study matter.

Conceptual art depicts machine learning finding an ideal material for capacitive energy storage. Its carbon framework (black) has functional groups with oxygen (pink) and nitrogen (turquoise). Credit: Tao Wang/ORNL, U.S. Dept. of Energy

Guided by machine learning, chemists at ORNL designed a record-setting carbonaceous supercapacitor material that stores four times more energy than the best commercial material.