New research published in the Journal of Physical Chemistry B from the University of Cincinnati describes using quantum simulations to garner a wider picture of a compound called glycerol carbonate that is used commonly in solvents. In addition to being used in industrial solvents, glycerol carbonate is also found in biodiesels, and as such, holds hope as a more environmentally friendly option as a solvent in batteries.
"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," explains Andrew Eisenhart, who worked with UC chemistry professor and department head Thomas Beck on the study. "And how these small changes make its interactions with very important things like ions and can have an effect on things like battery performance."
The team used a supercomputer at the university’s Advanced Research Computing Center and the Ohio Supercomputer Center to simulate interactions at the atomic level. "Quantum simulations have been around for quite a while," Eisenhart noted. "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."
The researchers, who were funded by a grant from the National Science Foundation, investigated the potential of potassium fluoride and potassium chloride compounds in a water solvent. "People have studied water for hundreds of years -- Galileo studied the origin of flotation in water. Even with all that research, we don't have a complete understanding of the interactions in water. It's amazing because it's a simple molecule but the behavior is complex. How do ions dissolve in this liquid compared to water? First, we had to understand what the basic structure was of the liquid," Beck said.
The researchers hope that their simulations will help with the search to find a more environmentally-oriented solvent that could be used to improve battery efficiency. "The world is moving in a sustainable direction. It's pretty clear that wind and solar will be two major contributors along with other green energy," Beck concluded. "But the energy generated is intermittent. So, you need methods for large-scale energy storage so that if it's cloudy for two days, a city can stay running."