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.
Kwa mfano, katika utafiti wa mwaka wa 2018, watafiti wa Taasisi ya Uholanzi ya Utafiti wa Nishati ya Msingi (DIFFER) walipata molekuli 31,618 ambazo zinaweza kutumika katika betri za baadaye za mtiririko wa redox. Betri hizo zina matumaini makubwa ya kuhifadhi nishati. Watafiti walitumia kompyuta kubwa na akili bandia kutambua sifa za molekuli. Watafiti hao wamechapisha matokeo yao katika jarida la Scientific Data. Hivi karibuni, wanakemia wamebuni mamia ya molekuli ambazo zinaweza kutumiwa katika betri za mtiririko ili kuhifadhi nishati. Watafiti kutoka DIFFER, Eindhoven, (Uholanzi) walidhani ingekuwa nzuri ikiwa mali hizi za molekuli zingeweza kupatikana haraka na kwa urahisi katika hifadhidata. Kwa kusikitisha, molekuli nyingi hazijulikani. Redox uwezo na maji mumunyifu ni mifano miwili ya mali molekuli. Sifa hizi ni muhimu kwa sababu zinaathiri wiani wa nishati na uzalishaji wa nguvu ya betri za mtiririko wa redox. Watafiti walifanya hatua nne ili kugundua sifa ambazo bado hazijulikani. Walitumia kompyuta na mbinu za hali ya juu ili kuunda maelfu ya aina mbalimbali za molekuli. Vikundi hivi vya molekuli, quinones, na aza aromatics ni bora katika kukubali na kutoa elektroni reversibly. Hii ni muhimu kwa ajili ya betri. Watafiti waliingiza muundo wa msingi kutoka kwa 24 quinones, 28 aza-aromatics na vikundi vitano tofauti vya kemikali muhimu kwenye kompyuta. Kompyuta hiyo ilitengeneza molekuli 31,618 kutoka kwa chembe hizo.