Exascale is the next level of computing performance. By solving calculations five times faster than today’s top supercomputers—exceeding a quintillion, or 1018, calculations per second—exascale systems will enable scientists to develop new technologies for energy, medicine, and materials. The Oak Ridge Leadership Computing Facility will be home to one of America’s first exascale systems, Frontier, which will help guide researchers to new discoveries at exascale.
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More than a year ago, computational scientists at the Department of Energy’s Oak Ridge National Laboratory published a study in the Journal of Chemical Theory and Computation that raised a serious question about a long-standing methodology used by researchers who conduct molecular dynamics simulations involving water. What if using the standard…

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Simulations Reveal the Secret to Strengthening Carbon Fiber
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Speeding Up Chemical Reactions
Using the now-decommissioned Summit supercomputer, researchers at the Department of Energy’s Oak Ridge National Laboratory ran the largest and most accurate molecular dynamics simulations yet of the interface between water and air during a chemical reaction. The simulations have uncovered how water controls such chemical reactions by dynamically coupling with…

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