"It's hard to imagine — here is just one water, right?" said Xiao Cheng Zeng, a physical chemist at the City University of Hong Kong and co-author of the new study, told Live Science while holding a water bottle in the air. That puzzle sent him digging through scientific literature, where he found the possible explanation: the two-state hypothesis. "That got my attention. We have literature to talk about it but no evidence."
Most liquids become denser as they cool, but water behaves differently; it becomes denser until about 4 degrees Celsius, then starts to expand, which is why ice floats. Water also resists temperature changes better than similar liquids and has a viscosity that decreases under certain pressures. Scientists have documented various anomalies related to water and suspect they may be interconnected.
Zeng has been studying water since his postdoc days in the late 1990s, when he worked on liquid freezing. The two-state hypothesis itself came onto his radar later — around 2006, when he first encountered it at scientific conferences. But for years, he set it aside as too difficult to tackle directly. That changed roughly around 2016, as researchers began reporting experimental evidence that supercooled water could split into distinct high-density and low-density forms.
"So AI [is] forced to learn — to use [its] knowledge to create, to explore," Zeng told Live Science.
"Traditionally, you may need a lot of students to figure that out. ... With computers and AI, it took [Li] maybe a year and a half," Zeng said. Without AI, he estimated, the same analysis might have taken closer to a decade.
AI was used to study the molecular composition of water. (Image credit: Vertigo3d via Getty Images)Two paths up the mountain
The team found that the path the two structures take to convert into each other changes depending on certain conditions. Most of the time, the switch happens along what the researchers call a "semi-loop" pathway, with a single energy barrier to cross.
Zeng compared it to hiking a mountain that's been sliced in half, with a gentle slope on one side and a sheer cliff on the other. Most hikers stick to the slope; that's the semi-loop. But near the boundary where the two halves meet, it's as if the mountain were becoming whole again, letting hikers circle the entire peak. That's the full loop.
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"Once we have this ... confirmed by experiment," he said, "this model can be used to [understand] how water interacts with nature."
Since most biological and pharmaceutical processes happen in water, a better understanding of water's molecular structure could shed light on how dissolved salts, proteins, and drug molecules interact in solution. "These interactions are vital for injectable drugs and cell function," he noted, but applying this knowledge to practical uses is still a long way off.
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