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DOI	10.1073/pnas.2104442118
	Formation of porous ice frameworks at room temperature
	Liu Y.; Zhu W.; Jiang J.; Zhu C.; Liu C.; Slater B.; Ojamäe L.; Francisco J.S.; Zeng X.C.
发表日期	2021
ISSN	0027-8424
卷号	118 期号:31
英文摘要	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 bio-compatible porous ice networks may be exploited as medical-related carriers. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Crystalline; Ice; Porous
语种	英语
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/238452
作者单位	School of Chemical Engineering and Technology, Sun Yat-sen University, Zhuhai, 519082, China; Department of Chemical Physics, University of Science and Technology of China, Hefei, 230026, China; Department of Chemistry, University of Nebraska–Lincoln, Lincoln, NE 68588, United States; Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, PA 19104, United States; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, United States; College of Physics, Liaoning University, Shenyang, 110036, China; Department of Chemistry, University College London, London, WC1H 0AJ, United Kingdom; Department of Physics, Chemistry and Biology, Linköping University, Linköping, SE-581 83, Sweden
推荐引用方式 GB/T 7714	Liu Y.,Zhu W.,Jiang J.,et al. Formation of porous ice frameworks at room temperature[J],2021,118(31).
APA	Liu Y..,Zhu W..,Jiang J..,Zhu C..,Liu C..,...&Zeng X.C..(2021).Formation of porous ice frameworks at room temperature.Proceedings of the National Academy of Sciences of the United States of America,118(31).
MLA	Liu Y.,et al."Formation of porous ice frameworks at room temperature".Proceedings of the National Academy of Sciences of the United States of America 118.31(2021).