Scientists Find Out About Water Weird Behavior at Extreme Pressures and Temps

Monday, June 25, 2018 - 13:21

Researchers of the University of Chicago ran quantum simulations to develop a new model of the behavior of water at extremely high temperatures and pressures.

The computational measurements, published in the Proceedings of the National Academy of Sciences, should help scientists understand water’s role in the makeup of the Earth’s mantle and potentially in other planets, Futurity reports.

“Subtle physics at the molecular level can impact properties of matter deep inside planets,” says Viktor Rozsa, a graduate student at the University of Chicago and first author of the paper.

“How water reacts and transports charge on a molecular scale affects our understanding of phenomena ranging from the movement of magma, water, and other fluids to the magnetic field of the entire planet.”

Under the conditions considered in the study—more than 40 times hotter than our everyday conditions and 100,000 times greater than atmospheric pressure—water is regularly ripping apart and re-forming its own chemical bonds. The result is that it can interact very differently with other minerals than it does on the surface of the earth.

Scientists have been trying to pin down exactly how these atoms interact for decades: It’s extremely difficult to test experimentally, as water can react with the instrument itself. “It’s surprising how little we know about water below the crust,” says lead author Giulia Galli, professor of molecular engineering and professor of chemistry at the University of Chicago and a senior scientist at Argonne National Laboratory.

But water in these conditions exists throughout the mantle—it’s possible there may be more water distributed inside the Earth than there is in the oceans—and scientists would like to know exactly how it behaves in order to understand its role in the Earth and how it moves through the mantle.

Galli’s group built a model by performing quantum mechanical simulations of a small set of water molecules at extremely high pressures and temperatures—in the range of what you need to synthesize a diamond.

Their model, built with the aid of simulations performed at the Research Computing Center, provides an explanation for some of water’s more mysterious properties at such pressures, such as the connection between bizarrely high conductivity and how its molecules disassociate and re-associate.

It also predicts and analyzes a controversial set of measurements called the vibrational spectroscopic signatures of water, or fingerprints of molecular movement that lay out how molecules are interacting and moving.

Additional coauthors are from the University of Chicago and the Hong Kong University of Science and Technology.

Source: University of Chicago

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