Researchers create database of 31,618 molecules with energy storage applications

Researchers have published 31,618 molecules that could be used as energy storage molecules in batteries

Scientists at the Dutch Institute for Fundamental Energy Research DIFFER have developed a database with 31,618 molecules which could be used for future redox flow batteries. These batteries are promising for energy storage. Researchers used supercomputers and artificial intelligence to identify the properties of molecules. They publish their findings today in the journal Scientific Data.

Recently, chemists designed hundreds of molecules which could be used in flow batteries to store energy. Researchers from DIFFER, Eindhoven, (Netherlands) thought it would be great if these molecules’ properties could be quickly and easily accessed in a database. Unfortunately, many molecules do not have their properties known. Redox potential and water soluble are two examples of molecular property. These properties are crucial because they affect the energy density and power generation of redox-flow batteries.

Researchers performed four steps to discover properties that are still unknown. They used a desktop and sophisticated algorithms to create thousands virtual variants of molecules. These molecule groups, quinones, and aza aromatics are excellent at accepting and donating reversibly electrons. This is crucial for batteries. Researchers fed backbone structures from 24 quinones, 28 aza-aromatics and five different chemically important side groups to the computer. The computer generated 31,618 molecules from that.