To understand the basic features of an industrial solution, chemists with the University of Cincinnati turned into high-end computing.
UC chemistry professor and head of department Thomas Beck and UC graduate student Andrew Eisenhart ran quantum simulations to understand glycerol carbonate, a fertilizer used in biodiesel and as a common solution.
They found that the simulation provided details of hydrogen bonding in determining the structural and dynamic properties of the liquid required from classical models. The study was published in the Journal of Corporate Chemistry B..
Glycerol carbonate could be a more environmentally friendly chemical solution for things like batteries. But chemists need to find out more about what’s going on in these solutions. They studied the fertilizers potassium fluoride and potassium chloride.
“Our study gives us a basic understanding of how small changes in molecular structure will have a greater impact on the solvent as a whole,” Eisenhart said. “And how these small changes will makes it interact with very important things like ions and can affect things like battery performance. “
Water is a simple solution, as anyone who has added sugar to their coffee can test.
“Humans have studied water for hundreds of years – Galileo studied the origin of swimming in water. Even with that research, we do not have a complete understanding of the connections in water,” Beck said. “It’s amazing because it’s a simple molecule but the behavior is complex.”
For the quantum simulation, the chemists turned to the UC Advanced Computing Research Center and the Ohio Supercomputer Center. Quantum simulations provide a tool to help chemists better understand interactions on an atomic scale.
“Quantum symbols have been around for a long time,” Eisenhart said. “But the hardware that has been growing recently – things like graphics processing units and the acceleration when added to these problems – creates the ability to scan larger systems. we can before. “
“How does ions dissolve in this liquid compared to water? First we had to understand what the basic structure of the liquid was,” Beck said.
The research was funded by a grant from the National Science Foundation.
All lithium-ion batteries have a solution. Finding a better one could improve storage and energy efficiency.
“The world is moving in a direction of sustainability. It is very clear that wind and sun will be the two main partners along with other green energy,” Beck said. “But the energy generated is intermittent. So you need ways to store energy on a large scale so that it is cloudy for two days, a city can stay running.”
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