Quantum chemistry, quantum computing, and Pacific Northwest National Laboratory’s Energy Sciences Center could help researchers answer the next big question in catalysis.
(Image by Timothy Holland | Pacific Northwest National Laboratory)
About 15 years ago, Simone Raugei started simulating chemistry experiments at the molecular level.
Today, as part of a top-notch research team aided by advanced computing, Raugei and his colleagues stand primed to crack an important hidden code: nature’s intricate method for releasing energy on demand.
“We want to know how to funnel energy precisely at the right time, in the right spot, to perform the chemical reaction we want—just like enzymes do in nature,” said Raugei, a computational scientist who leads the physical biosciences research at Pacific Northwest National Laboratory (PNNL). “Advances in computing have helped us make tremendous progress in the past five or six years. We now have a critical mass of capabilities and knowledge.”
The research is part of PNNL’s focus on reinventing chemical conversions, which supports the goals of the U.S. Department of Energy Office of Science, Basic Energy Sciences (BES) program. One of the programs’ many goals is to understand, at an atomic level, how natural catalysts churn out specific reactions, over and over, in the blink of an eye.
The ability to mimic these natural reactions could profoundly improve the design of new synthetic catalysts for producing cleaner and more efficient energy, industrial processes, and materials.
Raugei described the BES Physical Biosciences program as the visionary effort that brought together individual research groups and experimentalists to collaborate on “big questions in biocatalysis”—specifically, how to control matter and energy.
The questions don’t get much bigger than that.
Enzymes: nature’s catalysts
At PNNL, Raugei teams closely with fellow computational scientists Bojana Ginovska and Marcel Baer to examine the inner workings of enzymes. Found within every living cell, these miniscule multi-taskers direct all sorts of reactions for different functions.
Through feedback loops between theory, computer simulations, and experimentation among PNNL and university collaborators, the scientists have made steady progress in uncovering the molecular machinations of several types of enzymes. They are particularly interested in nitrogenase, an enzyme found in soil-dwelling microorganisms, that has a unique ability to break apart nitrogen’s triple bond—one of the strongest bonds in nature. That molecular fracture, which occurs in the buried active core of nitrogenase, produces ammonia.
In the world of commercial chemistry, ammonia is used to make many valuable products, such as fertilizer. But producing ammonia at an industrial scale takes a lot of energy. Much of that energy is spent trying to break nitrogen’s sturdy triple bonds. Figuring out how nature does it so efficiently is key to designing new synthetic catalysts that improve the production process for ammonia and other commercial products.
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