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Communication: Hypothetical ultralow-density ice polymorphs.

Takahiro Matsui1, Masanori Hirata1, Takuma Yagasaki2

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Researchers explored over 300 porous ice structures, discovering novel zeolitic ice and aeroice phases. These new ice forms are less dense and more stable, particularly under negative pressure near absolute zero.

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Physics

Background:

  • Porous ice structures are of interest for their unique properties.
  • Previous studies have investigated sparse ice structures derived from specific frameworks.

Purpose of the Study:

  • To computationally investigate a wide range of porous ice structures.
  • To identify novel, stable, and low-density ice phases.

Main Methods:

  • Classical molecular dynamics simulations were employed.
  • Over 300 porous ice structures based on zeolite frameworks and fullerenes were examined.

Main Results:

  • A hypothetical zeolitic ice phase was found to be less dense and more stable than previously reported sparse ice structures.
  • Novel "aeroice" structures were proposed, exhibiting even lower densities.
  • Aeroices were identified as the most stable solid water phases at near-absolute zero temperatures under negative pressure.

Conclusions:

  • Zeolitic ice and aeroices represent new, highly stable, low-density solid water phases.
  • These findings expand the known phase diagram of water ice under extreme conditions.