Chemists unlock secrets of molten salts


The thermodynamic characteristics of molten salts, which are employed in several nuclear and solar energy applications, have been studied in a unique method by a chemist at the University of Cincinnati.

Yu Shi, a computational chemist and research associate at the University of California's College of Arts and Sciences, and his colleagues created a new simulation technique that uses deep learning AI to compute free energy.

Molten salt is salt that has been heated to a high enough temperature to become liquid. Table salt, or sodium chloride, was the subject of study at UC. Shi claimed that the qualities of molten salt made it a useful medium for nuclear power stations' cooling systems. They can be used to store energy or transport heat in solar towers.

Ironically, molten salt transmits electricity even though it is an insulator.

Shi said that molten salts may store a lot of energy in a liquid form and are stable at high temperatures. "They possess excellent thermodynamic qualities. They are therefore suitable as an energy storage component for CSPs. Additionally, they can be employed in nuclear reactors as a coolant."

The discovery, which was published in the Royal Society of Chemistry journal Chemical Science, may aid investigations into how these salts affect the corrosion of metal containers, such as those used in the upcoming generation of nuclear reactors.

Engineers may now better understand the impact of various contaminants and solutes (the material dissolved in a solution) on corrosion thanks to the study's dependable method for examining the conversion of dissolved gas to vapor in molten salts. According to Shi, it will also aid in the investigation of the atmospheric discharge of potentially dangerous gas, which will be very helpful for fourth-generation molten salt nuclear reactors.

"We describe the solvation thermodynamics of molten salt with chemical precision using our quasi-chemical theory and our deep neural network, which we trained using data generated by quantum simulations," stated Shi.

Thomas Beck, a co-author of the study and the former chair of the chemistry department at the University of California, currently heads the scientific engagement unit at the Oak Ridge National Laboratory in Tennessee. According to Beck, unlike water, which may produce extremely high pressure at high temperatures, molten salts do not expand when heated.

"Inside a nuclear reactor, the pressure increases significantly. Reactor design is challenging since it increases risks and expenses "explained he.

To execute the simulations, researchers used the Ohio Supercomputer Center and the Advanced Research Computing Center at UC.

The fastest supercomputer in the world is here at Oak Ridge, thus conducting our experiment would go more quickly. However, running these quantum simulations may take weeks or months on a normal supercomputer.

Stephen Lam from the University of Massachusetts Lowell was a member of the study group as well.

"The modeling of these salts must be correct. We were the first team to determine the sodium chloride's free energy at high temperature in a liquid and compare it to other tests "explained Beck. So we established its usefulness.

In a paper that was published in the PNAS journal in 2020, Shi and Beck developed a free-energy scale for single-ion hydration using quantum mechanical simulations of the sodium ion in water and quasi-chemical theory. According to Shi, it was the first time quantum mechanics had been used to calculate the solvation free energy for the charged solute.
According to Beck, molten salts will be crucial for creating new energy sources, maybe even fusion energy in the future.

They want to use molten salts to cool the covering of the high-temperature reactor, he explained. But fusion is still in the future.

Sourse: University of Cincinnati

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