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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.

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. 

Rigoberto Advincula has been elected to the to the AIMBE College of Fellows. Credit: Carlos Jones/ORNL, U.S. Dept. of Energy

Rigoberto “Gobet” Advincula, a scientist with joint appointments at ORNL and the University of Tennessee, has been named a Fellow of the American Institute for Medical and Biological Engineering.

ORNL’s Erin Webb is co-leading a new Circular Bioeconomy Systems Convergent Research Initiative focused on advancing production and use of renewable carbon from Tennessee to meet societal needs. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

ORNL’s Erin Webb is co-leading a new Circular Bioeconomy Systems Convergent Research Initiative focused on advancing production and use of renewable carbon from Tennessee to meet societal needs. 

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.

Representatives from several local partners attended a ribbon-cutting for the new SkyNano facility in Louisville, Tennesse. Front row, from left to right are Deborah Crawford, vice chancellor for research at the University of Tennessee, Knoxville; Tom Rogers, president and chief executive officer of the UT Research Park; Lindsey Cox, CEO of LaunchTN; Cary Pint, SkyNano co-founder and chief technology officer; Susan Hubbard, ORNL deputy for science and technology; Anna Douglas, SkyNano co-founder and CEO; Ch

SkyNano, an Innovation Crossroads alumnus, held a ribbon-cutting for their new facility. SkyNano exemplifies using DOE resources to build a successful clean energy company, making valuable carbon nanotubes from waste CO2. 

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.

Ilenne Del Valle is merging her expertise in synthetic biology and environmental science to develop new technologies to help scientists better understand and engineer ecosystems for climate resilience. Credit: Carlos Jones/ORNL, U.S. Dept of Energy

Ilenne Del Valle is merging her expertise in synthetic biology and environmental science to develop new technologies to help scientists better understand and engineer ecosystems for climate resilience. 

Dignitaries at announcement of EPB and Oak Ridge National Lab quantum science and energy resilience event

EPB and ORNL marked 10 years of collaboration with the announcement of the new Collaborative for Energy Resilience and Quantum Science. The new joint research effort will focus on utilizing Chattanooga’s highly advanced and integrated energy and communications infrastructure to develop technologies and best practices for enhancing the resilience and security of the national power grid while accelerating the commercialization of quantum technologies. 

Applications for the U.S. Quantum Information Science Summer School are open until March 15, 2024. Credit: Laddy Fields/ORNL, U.S. Dept. of Energy

From July 15 to 26, 2024, the Department of Energy’s Oak Ridge National Laboratory will host the second U.S. Quantum Information Science, or QIS, Summer School.