U Cincinnati Chemists Ran Quantum Simulations to Understand Solvent Holding Promise for Green Energy

(ScienceDaily) Researchers at the University of Cincinnati ran quantum simulations to understand glycerol carbonate, a compound used in biodiesel and as a common solvent. UC chemistry professor and department head Thomas Beck and UC graduate student Andrew Eisenhart found that the simulation provided detail about hydrogen bonding in determining the structural and dynamic properties of the liquid that was missing from classical models.
Glycerol carbonate could be a more environmentally friendly chemical solvent for things like batteries. But chemists have to know more about what’s going on in these solutions. They studied the compounds potassium fluoride and potassium chloride.
“The study we did gives us a fundamental understanding of how small changes to a molecular structure can have larger consequences for the solvent as a whole,” Eisenhart said. “And how these small changes make its interactions with very important things like ions and can have an effect on things like battery performance.”
For the quantum simulation, the chemists turned to UC’s Advanced Research Computing Center and the Ohio Supercomputer Center. Quantum simulations provide a tool to help chemists better understand interactions on an atomic scale.
“Quantum simulations have been around for quite a while,” Eisenhart said. “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.”