In the middle of each chemical reaction, as molecules crash together to form something new, there is a fleeting moment when energy peaks and the course of the reaction becomes inevitable.
Called the “transition state”, this moment in time is so tiny that it can barely be recorded. But it decides the products of the reaction. Knowing the transition state helps chemists to make new materials, fuels and pharmaceuticals. It’s also important for studying biological reactions, from medical sciences through to figuring out how life first evolved.
Understing the transition state is a time-consuming process which relies on quantum chemistry. But US researchers believe they’ve found a faster route with AI.
“The transition state helps to determine the likelihood of a chemical transformation happening,” explains Associate Professor Heather Kulik, from MIT, and senior author on a paper published in Nature Computational Science.
“If we have a lot of something that we don’t want, like carbon dioxide, and we’d like to convert it to a useful fuel like methanol, the transition state and how favourable that is determines how likely we are to get from the reactant to the product.”
At the moment, the best way to find a transition state is a quantum method called density functional theory. This can sometimes take days to calculate one transition state.
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