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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. 

Image of circuitry representing AI.

Research performed by a team, including scientists from ORNL and Argonne National Laboratory, has resulted in a Best Paper Award at the 19th IEEE International Conference on eScience.

In a proposed carbon-capture method, magnesium oxide crystals on the ground bind to carbon dioxide molecules from the surrounding air, triggering the formation of magnesium carbonate. The magnesium carbonate is then heated to convert it back to magnesium oxide and release the carbon dioxide for placement underground, or sequestration. Credit: Adam Malin/ORNL, U.S. Dept. of Energy

Magnesium oxide is a promising material for capturing carbon dioxide directly from the atmosphere and injecting it deep underground to limit the effects of climate change. ORNL scientists are exploring ways to overcome an obstacle to making the technology economical.

Frontier’s exascale power enables the Simple Cloud-Resolving E3SM Atmosphere Model to run years’ worth of climate simulations at unprecedented speed and scale. Credit: Ben Hillman/Sandia National Laboratories, U.S. Dept. of Energy

A 19-member team of scientists from across the national laboratory complex won the Association for Computing Machinery’s 2023 Gordon Bell Special Prize for Climate Modeling for developing a model that uses the world’s first exascale supercomputer to simulate decades’ worth of cloud formations.

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.

From left, Cable-Dunlap, Chi, Smith and Thornton have been named ORNL Corporate Fellows. Credit: ORNL, U.S. Dept. of Energy

Four researchers at the Department of Energy’s Oak Ridge National Laboratory have been named ORNL Corporate Fellows in recognition of significant career accomplishments and continued leadership in their scientific fields.

Sangkeun “Matt” Lee received the Best Poster Award at the Institute of Electrical and Electronics Engineers 24th International Conference on Information Reuse and Integration.

Lee's paper at the August conference in Bellevue, Washington, combined weather and power outage data for three states – Texas, Michigan and Hawaii –  and used a machine learning model to predict how extreme weather such as thunderstorms, floods and tornadoes would affect local power grids and to estimate the risk for outages. The paper relied on data from the National Weather Service and the U.S. Department of Energy’s Environment for Analysis of Geo-Located Energy Information, or EAGLE-I, database.

(Right to left) Carbon capture by aqueous glycine: the amino acid’s attack on carbon dioxide (reactant state) is strongly influenced by the water dynamics, leading to a slow transition to an intermediate state. In the next step, due to reduced nonequilibrium solvent effects, a proton is rapidly released leading to the product state. Credit: Santanu Roy/ORNL, U.S. Dept. of Energy

Recent research by ORNL scientists focused on the foundational steps of carbon dioxide sequestration using aqueous glycine, an amino acid known for its absorbent qualities.

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.