AI Study Tracks Water Molecules Switching Between 2 Structures, Testing 30-Year Hypothesis
Updated
Updated · Livescience.com · Jun 24
AI Study Tracks Water Molecules Switching Between 2 Structures, Testing 30-Year Hypothesis
2 articles · Updated · Livescience.com · Jun 24
Summary
Nature Physics published simulations showing water molecules repeatedly switch between high-density and low-density local structures, giving molecular-level support to a long-standing two-state model of liquid water.
Hundreds of thousands of molecules and tens of millions of data points were analyzed with unsupervised deep learning, which extracted reaction coordinates that map how each structural shift occurs.
The model found 2 transition routes: a common semi-loop with 1 energy barrier and, near the boundary between the two forms, a full-loop path with 3 barriers.
That switching could help explain water’s anomalies, including peak density near 4 degrees Celsius, unusual viscosity behavior and ice floating, though direct experimental confirmation is still needed.
Researchers say a validated model could eventually improve understanding of how water mediates salts, proteins and drug molecules in biological and pharmaceutical systems.