Communication: Hypothetical ultralow-density ice polymorphs

Takahiro Matsui; Masanori Hirata; Takuma Yagasaki; Masakazu Matsumoto; Hideki Tanaka

doi:10.1063/1.4994757

Communication: Hypothetical ultralow-density ice polymorphs

Takahiro Matsui, Masanori Hirata, Takuma Yagasaki, Masakazu Matsumoto, Hideki Tanaka

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

34 Citations (Scopus)

Abstract

More than 300 kinds of porous ice structures derived from zeolite frameworks and space fullerenes are examined using classical molecular dynamics simulations. It is found that a hypothetical zeolitic ice phase is less dense and more stable than the sparse ice structures reported by Huang et al. [Chem. Phys. Lett. 671, 186 (2017)]. In association with the zeolitic ice structure, even less dense structures, "aeroices," are proposed. It is found that aeroices are the most stable solid phases of water near the absolute zero temperature under negative pressure.

Original language	English
Article number	091101
Journal	Journal of Chemical Physics
Volume	147
Issue number	9
DOIs	https://doi.org/10.1063/1.4994757
Publication status	Published - Sep 7 2017

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AU - Hirata, Masanori

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AU - Tanaka, Hideki

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AB - More than 300 kinds of porous ice structures derived from zeolite frameworks and space fullerenes are examined using classical molecular dynamics simulations. It is found that a hypothetical zeolitic ice phase is less dense and more stable than the sparse ice structures reported by Huang et al. [Chem. Phys. Lett. 671, 186 (2017)]. In association with the zeolitic ice structure, even less dense structures, "aeroices," are proposed. It is found that aeroices are the most stable solid phases of water near the absolute zero temperature under negative pressure.

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Communication: Hypothetical ultralow-density ice polymorphs

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