Chemical reactions always occur around us-in the air we breathe, in the water we drink, in the factories that produce the products we use in our daily lives. These reactions were unexpectedly fast. Under given optimal conditions, molecules can react with each other within one billionth of a second.
The industry has been working hard to achieve faster and better chemical processes. Making hydrogen, which requires splitting water molecules, is an example. To improve this process, researchers need to know how different molecules interact and what triggers these reactions. Computer simulations can study what happens in one hundred millionths of a second, so if you know the sequence of chemical reactions, or if the triggers that trigger the reaction occur frequently, you can study the steps of the reaction.
But the actual situation is often not the case. Molecular reactions often exhibit different behaviors. Optimal conditions often do not exist, such as water molecules used for hydrogen production, which makes it difficult to study the reaction even with computer simulations.
Until recently, scientists did not know what caused the splitting of water molecules. However, it is well known that water molecules have a lifespan of 10 hours before splitting. Ten hours may not sound very long, but compared to the molecular time scale, which is one billionth of a second, it is quite long. This makes it extremely challenging to determine the mechanism that causes water molecules to split. It's like finding a needle in a haystack.
NTNU researchers recently discovered a way to identify a needle in a haystack. In their research, they combined two technologies that had not been used together before.
They studied nearly 100,000 simulated images of this type before they could determine what triggered the splitting of water molecules. A lot of computing power is invested in these simulations. Through their special method, the researchers managed to accurately simulate how water molecules split. Anders Lervik, a researcher in the Department of Chemistry at NTNU, said: "We started to look at these 10,000 analog films, analyze them manually, and try to find out why the water molecules split."
"After spending a lot of time researching these simulated movies, we found some interesting relationships, but we also realized that the amount of data was too large to investigate everything manually." The researchers used machine learning methods to find that triggers reactions s reason. This method has never been used for this type of simulation. Through this analysis, they discovered a small set of variables that describe what triggered these reactions.
Their findings provide detailed knowledge about causal mechanisms and ideas for improving this process. In this research, an important step has been taken to make industrial chemical reactions happen faster and more efficiently. It offers great potential for increasing hydrogen production.