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Friday, March 26, 2021

Quantum Computing for Chemical Characteristics

An local example of the use of quantum simulation.

UC Chemists Use Supercomputers to Understand Solvents

University of Cincinnati News, Michael Miller, March 19, 2021

University of Cincinnati (UC) chemists Thomas Beck and Andrew Eisenhart used a supercomputer to understand the basic characteristics of an industrial solvent via quantum simulation. The researchers employed the university’s Advanced Research Computing Center and the Ohio Supercomputer Center to investigate glycerol carbonate. Said Eisenhart, "Quantum simulations have been around for quite a while. But the hardware that's been evolving recently—things like graphics processing units and their acceleration when applied to these problems—creates the ability to study larger systems than we could in the past." Eisenhart said the analysis provided insights into how small modifications to molecular structure can have larger effects on the solvent overall, "and how these small changes make its interactions with very important things like ions and can have an effect on things like battery performance."

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