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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.

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. 

Jiafu Mao, left, and Yaoping Wang discuss their analysis of urban and rural vegetation resilience across the United States in the EVEREST visualization lab at ORNL. Credit: Carlos Jones, ORNL/U.S. Dept. of Energy

Scientists at ORNL completed a study of how well vegetation survived extreme heat events in both urban and rural communities across the country in recent years. The analysis informs pathways for climate mitigation, including ways to reduce the effect of urban heat islands.

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.

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Simulations performed on the Summit supercomputer at ORNL are cutting through that time and expense by helping researchers digitally customize the ideal alloy. 

New research predicts peak groundwater extraction for key basins around the globe by the year 2050. The map indicates groundwater storage trends for Earth’s 37 largest aquifers using data from the NASA Jet Propulsion Laboratory GRACE satellite. Credit: NASA.

Groundwater withdrawals are expected to peak in about one-third of the world’s basins by 2050, potentially triggering significant trade and agriculture shifts, a new analysis finds. 

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S. Credit: Andy Sproles/ ORNL,U.S. Dept. of Energy

ORNL researchers modeled how hurricane cloud cover would affect solar energy generation as a storm followed 10 possible trajectories over the Caribbean and Southern U.S.

Researchers relied on support from ORNL’s Quantum Computing User Program to simulate a key quantum state at one of the largest scales reported. The findings could mark a step toward improving quantum simulations.  Credit: Getty Images

Researchers simulated a key quantum state at one of the largest scales reported, with support from the Quantum Computing User Program, or QCUP, at ORNL. 

DOE national laboratory scientists led by Oak Ridge National Laboratory have developed the first tree dataset of its kind, bridging molecular information about the poplar tree microbiome to ecosystem-level processes. Credit: Andy Sproles, ORNL/U.S. Dept. of Energy

A first-ever dataset bridging molecular information about the poplar tree microbiome to ecosystem-level processes has been released by a team of DOE scientists led by ORNL. The project aims to inform research regarding how natural systems function, their vulnerability to a changing climate and ultimately how plants might be engineered for better performance as sources of bioenergy and natural carbon storage.

The 2023 Billion-Ton Report identifies feedstocks that could be available to produce biofuels to decarbonize the transportation and industrial sectors while potentially tripling the U.S. bioeconomy. The map indicates a mature market scenario, including emerging resources. Credit: ORNL/U.S. Dept. of Energy

The United States could triple its current bioeconomy by producing more than 1 billion tons per year of plant-based biomass for renewable fuels, while meeting projected demands for food, feed, fiber, conventional forest products and exports, according to the DOE’s latest Billion-Ton Report led by ORNL.