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Tytuł pozycji:

Formation of porous ice frameworks at room temperature.

Tytuł:
Formation of porous ice frameworks at room temperature.
Autorzy:
Liu Y; School of Chemical Engineering and Technology, Sun Yat-sen University, Zhuhai 519082, China; .
Zhu W; Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.; Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588.
Jiang J; Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588.
Zhu C; Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, PA 19104.; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
Liu C; College of Physics, Liaoning University, Shenyang 110036, China.
Slater B; Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Ojamäe L; Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.
Francisco JS; Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, PA 19104; .; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
Zeng XC; Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588; .
Źródło:
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2021 Aug 03; Vol. 118 (31).
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
Język:
English
Imprint Name(s):
Original Publication: Washington, DC : National Academy of Sciences
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Contributed Indexing:
Keywords: crystalline; ice; porous
Entry Date(s):
Date Created: 20210730 Date Completed: 20211129 Latest Revision: 20220130
Update Code:
20240105
PubMed Central ID:
PMC8346885
DOI:
10.1073/pnas.2104442118
PMID:
34326263
Czasopismo naukowe
Bulk crystalline ices with ultralow densities have been demonstrated to be thermodynamically metastable at negative pressures. However, the direct formation of these bulk porous ices from liquid water at negative pressures is extremely challenging. Inspired by approaches toward porous media based on host-guest chemistry, such as metal-organic frameworks and covalent organic frameworks, we herein demonstrate via molecular dynamics simulations that a class of ultralow-density porous ices with upright channels can be formed spontaneously from liquid water at 300 K with the assistance of carbon nanotube arrays. We refer to these porous ice polymorphs as water oxygen-vertex frameworks (WOFs). Notably, our simulations revealed that the liquid-WOF phase transition is first-order and occurs at room temperature. All the WOFs exhibited the unique structural feature that they can be regarded as assemblies of nanoribbons of hexagonal bilayer ice (2D ice I) at their armchair or zigzag edges. Based on density functional theory calculations, a comprehensive phase diagram of the WOFs was constructed considering both the thermodynamic and thermal stabilities of the porous ices at negative pressures. Like other types of porous media, these WOFs may be applicable to gas storage, purification, and separation. Moreover, these biocompatible porous ice networks may be exploited as medical-related carriers.
Competing Interests: The authors declare no competing interest.

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