To understand the fundamental properties of an industrial solvent, chemists with the University of Cincinnati turned to a supercomputer.
UC chemistry professor and department head Thomas Beck and UC graduate student Andrew Eisenhart ran quantum simulations to understand glycerol carbonate, a compound used in biodiesel and as a common solvent.
They 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. The study was published in the Journal of Physical Chemistry B. [Read more…] about Better batteries start with basics – and a big computer
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