Monday, July 11, 2022

Chemists crack complete quantum nature of water

"Now that we have a good template for understanding how water molecules interact among themselves, we have a basis to deepen our understanding of the role of water in biochemical processes essential to life," says Joel Bowman,  Emory professor of theoretical chemistry.

Chemists have produced the first full quantum mechanical model of water — one of the key ingredients of life. The Journal of Physical Chemistry Letters published the breakthrough, which used machine learning to develop a model that gives a detailed, accurate description for how large groups of water molecules interact with one another. 

“We believe we have found the missing piece to a complete, microscopic understanding of water,” says Joel Bowman, professor of theoretical chemistry at Emory University and senior author of the study. “It appears that we now have all that we need to know to describe water molecules under any conditions, including ice, liquid or vapor over a range of temperature and pressure.” 

The researchers developed free, open-source software for the model, which they dubbed “q-AQUA.” The q-AQUA software provides a universal tool for studying water. 

“We anticipate researchers using it for everything from predicting whether an exoplanet may have water to deepening our understanding of the role of water in cellular function,” Bowman says. 

Read more about the discovery here


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