Scientists from the United States used a supercomputer to study the properties of a solvent. The data will help you to dispose of batteries in the future.
Researchers at the University of Cincinnati used a supercomputer to understand the fundamental properties of an industrial solvent. They performed quantum simulations to understand glycerol carbonate.
They found that the simulation detailed the hydrogen bond in determining the structural and dynamic properties of the liquid, which was not present in the classical models. Glycerin carbonate can be a more environmentally friendly chemical solvent for items like batteries. But the chemists wanted to know more about what happens in these solutions. They studied compounds of potassium fluoride and potassium chloride.
“The research we’ve done provides fundamental insight into how small changes in molecular structure can have large consequences for the solvent as a whole,” the researchers noted. “And how these small changes make it interact with ions and can affect things like battery performance.”
For quantum modeling, chemists turned to the UC Center for Advanced Research and the Ohio Center for Supercomputers. Quantum modeling is a tool that helps chemists better understand interactions at the atomic scale.
“Quantum simulations have been around for a long time. But hardware that has evolved in recent years, such as GPUs and their acceleration when applied to these tasks, creates the opportunity to study larger systems than we could before, ”added the researchers.