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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.

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. 

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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. 

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.

ORNL’s Thomas Proffen, mentee recognized by National Center for Women & Information Technology

Thomas Proffen, a neutron scattering scientist at ORNL and founder of Oak Ridge Computer Science Girls, was recognized with an award from the National Center for Women & Information Technology, or NCWIT. In addition, one of his students received a national honor from the organization. 

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.

Shift Thermal co-founders Mitchell Ishamel, left, and Levon Atoyan stand in front of one of the company’s ice thermal energy storage modules, which will be submitted to independent measurement and validation testing in May. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Shift Thermal, a member of Innovation Crossroads’ first cohort of fellows, is commercializing advanced ice thermal energy storage for HVAC, shifting the cooling process to be more sustainable, cost-effective and resilient. Shift Thermal wants to enable a lower-cost, more-efficient thermal energy storage method to provide long-duration resilient cooling when the electric grid is down. 

Neutron Scattering Society

The Neutron Scattering Society of America, or NSSA, recognized Oak Ridge National Laboratory’s Ke An and Ken Herwig as fellows for their outstanding contributions to neutron scattering. 

3D printed “Frankenstein design” collimator show the “scars” where the individual parts are joined

Scientists at ORNL have developed 3-D-printed collimator techniques that can be used to custom design collimators that better filter out noise during different types of neutron scattering experiments