News Release

Department of Energy announces $18.3 Million for research to develop advanced chemical sciences simulation and modeling capabilities

Research to deploy the power of exascale computing in understanding and controlling chemical systems and processes

Grant and Award Announcement

DOE/US Department of Energy

WASHINGTON, D.C. - Today, the U.S. Department of Energy (DOE) announced $18.3 million in funding for eight research projects to advance the development of sophisticated modeling and simulation software for the chemical sciences.

Selected projects will dramatically advance the current state-of-the-art in simulating chemical systems and processes through the modification or replacement of existing computational chemistry capabilities with those well-adapted to exascale computing platforms, such as the world's first exascale supercomputer, Frontier, hosted at the Oak Ridge National Laboratory.

The exascale simulation capabilities being developed will address a broad range of scientific topics important for clean energy, including carbon dioxide reduction, catalysis, biochemical energy conversion, and clean and sustainable manufacturing. These advanced simulations are essential to understanding and controlling the chemical transformation and energy transduction processes that will underpin the nation’s next generation of clean-energy technologies and transformative, low carbon manufacturing.

“The world’s fastest supercomputers, including the first exascale supercomputer ever built, are hosted at DOE National laboratories,” said Harriet Kung, Office of Science Deputy Director for Science Programs. “These investments will provide researchers with modeling and simulation software that can deploy that computing power to perform the fundamental research needed to overcome the nation’s clean energy and low-carbon manufacturing challenges.”

The award teams are led by universities and national laboratories. Projects were chosen by competitive peer review under a DOE Funding Opportunity Announcement open to universities, national laboratories, and other research organizations. Award selections were made in accordance with program policy factors in the funding opportunity announcement, including those that strengthen the DOE commitment to promoting the diversity of investigators and institutions it supports. The final details for each project award are subject to final negotiations between DOE and the awardees.

Funding totals approximately $6 million in Fiscal Year 2022 dollars for projects of up to three years in duration, with outyear funding contingent on congressional appropriations. A list of projects can be found here.

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