Communications of the ACM
Computing Power Solves Molecular Mystery
Researchers at the Norwegian University of Science and Technology combined two simulation methods to better document molecular behavior.
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Norwegian University of Science and Technology (NTNU) researchers have come up with a new technique for probing molecular behavior.
The team sought to determine the mechanism that induces the division of water molecules by combining two previously non-integrated simulation methods.
NTNU's Anders Lervik said, "We started looking at these 10,000 simulation films and analyzing them manually, trying to find the reason why water molecules split."
The team employed machine learning to discover the reaction's underlying causes, finding factors describing what triggers the reactions.
The work has significant potential for enhancing hydrogen production, and boosting the speed and efficiency of industrial chemical reactions.
From Gemini
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