Hundreds of molecules that could potentially be useful in flow batteries for energy storage have been designed or identified by chemists. The utility of compiling the properties of these molecules in an easily accessible database to support battery development spurred researchers from the Dutch Institute for Fundamental Energy Research (DIFFER) to determine redox potential, water solubility and other remaining unknown properties of these molecules for future engineering reference.

A desktop computer and smart algorithms were used to create thousands of virtual variants of two types of molecules, the quinones and aza aromatics, which can reversibly accept and donate electrons. The researchers fed the computer with backbone structures of 24 quinones and 28 aza-aromatics plus five different chemically relevant side groups. From that, the computer created 31,618 different molecules. Supercomputers then calculated nearly 300 different properties of each molecule, and machine learning was applied to predict whether the molecules would be dissolvable in water.

Artist's impression of DIFFER's research on 31,618 molecules with potential for energy storage in redox flow batteries. Source: Süleyman Er/DIFFERArtist's impression of DIFFER's research on 31,618 molecules with potential for energy storage in redox flow batteries. Source: Süleyman Er/DIFFER

These efforts described in Scientific Data resulted in the assembly of the human- and machine-readable Redox DataBase (RedDB), which contains information on the molecules, such as their properties with convenient naming and description.

Publicly available, RedDB can be a valuable resource in the search for potentially interesting molecules for redox flow batteries.

To contact the author of this article, email shimmelstein@globalspec.com