Skip to main content
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.

The AI for Energy Report provides a framework for using AI to accelerate decarbonization of the U.S. economy. Credit: Argonne National Laboratory

Groundbreaking report provides ambitious framework for accelerating clean energy deployment while minimizing risks and costs in the face of climate change.

Luke Bertels

Luke Bertels, a Eugene P. Wigner Fellow, is helping determine ways to combine artificial intelligence and quantum computing, specifically to develop classical and quantum machine learning methods for using adaptive neural networks to study correlated molecules and chemical systems. 

Testing with ORNL tribology equipment found that new ionic liquid-based lubricant additives developed for water turbines significantly reduced friction and equipment wear. Credit: Genevieve Martin, ORNL/U.S. Dept. of Energy

Scientists at the Department of Energy’s Oak Ridge National Laboratory have developed lubricant additives that protect both water turbine equipment and the surrounding environment.

The EPA approved the registration and use of a renewable gasoline blendstock developed by Vertimass LLC and Oak Ridge National Laboratory that can significantly reduce vehicle emissions when added to conventional fuels. Credit: Adam Malin/ORNL, U.S. Dept. of Energy

The U.S. Environmental Protection Agency has approved the registration and use of a renewable gasoline blendstock developed by Vertimass LLC and ORNL that can significantly reduce the emissions profile of vehicles when added to conventional fuels.

The transportation and industrial sectors together account for more than 50% of the country’s carbon footprint. Defossilization could help reduce new emissions from these and other difficult-to-electrify segments of the U.S. economy.

Scientists at Oak Ridge National Laboratory and six other Department of Energy national laboratories have developed a United States-based perspective for achieving net-zero carbon emissions. 

colors

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

Chengyun Hua

The Quantum Voices series is designed to share the stories of the quantum researchers and technical experts behind the Quantum Science Center’s past, present and future accomplishments. Chengyun Hua is highlighted for this edition, talking about her role in the Quantum Science Center. 

ORNL’s Deputy for Science and Technology Susan Hubbard opens the Climate READi Southeast workshop in Knoxville. Credit: ORNL, U.S. Dept of Energy

ORNL and other institutions joined industry stakeholders in exploring solutions for power grid climate resilience at the Climate READi Southeast workshop co-hosted by EPRI and ORNL’s Water Power Program on April 10-11.

Architects of the Adaptable IO System, seen here with Frontier's Orion file system: Scott Klasky, left, heads the ADIOS project and leads ORNL's Workflow Systems group, and Norbert Podhorszki, an ORNL computer scientist, oversees ADIOS's continuing development. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Integral to the functionality of ORNL's Frontier supercomputer is its ability to store the vast amounts of data it produces onto its file system, Orion. But even more important to the computational scientists running simulations on Frontier is their capability to quickly write and read to Orion along with effectively analyzing all that data. And that’s where ADIOS comes in.