气候变化领域集成服务门户(CCPortal): Routes to cubic ice through heterogeneous nucleation

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DOI	10.1073/PNAS.2025245118
	Routes to cubic ice through heterogeneous nucleation
	Davies M.B.; Fitzner M.; Michaelides A.
发表日期	2021
ISSN	00278424
卷号	118 期号:13
英文摘要	The freezing of water into ice is one of the most important processes in the physical sciences. However, it is still not understood at the molecular level. In particular, the crystallization of cubic ice (Ic)-rather than the traditional hexagonal polytype (Ih)-has become an increasingly debated topic. Although evidence for Ic is thought to date back almost 400 y, it is only in the last year that pure Ic has been made in the laboratory, and these processes involved high-pressure ice phases. Since this demonstrates that pure Ic can form, the question naturally arises if Ic can be made from liquid water. With this in mind, we have performed a highthroughput computational screening study involving molecular dynamics simulations of nucleation on over 1,100 model substrates. From these simulations, we find that 1) many different substrates can promote the formation of pristine Ic; 2) Ic can be selectively nucleated for even the mildest supercooling; 3) the water contact layer's resemblance to a face of ice is the key factor determining the polytype selectivity and nucleation temperature, independent of which polytype is promoted; and 4) substrate lattice match to ice is not indicative of the polytype obtained. Through this study, we have deepened understanding of the interplay of heterogeneous nucleation and ice I polytypism and suggest routes to Ic. More broadly, the substrate design methodology presented here combined with the insight gained can be used to understand and control polymorphism and stacking disorder in materials in general. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Ice; Molecular dynamics; Nucleation; Polymorphism
语种	英语
scopus关键词	ice; Article; chemical procedures; cooling; high throughput analysis; mathematical computing; molecular dynamics; priority journal; substrate concentration; temperature; water analysis
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/180050
作者单位	Department of Physics and Astronomy, University College London, London, WC1E 6BT, United Kingdom; Thomas Young Centre, University College London, London, WC1E 6BT, United Kingdom; London Centre for Nanotechnology, University College London, London, WC1H 0AH, United Kingdom; Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, United Kingdom
推荐引用方式 GB/T 7714	Davies M.B.,Fitzner M.,Michaelides A.. Routes to cubic ice through heterogeneous nucleation[J],2021,118(13).
APA	Davies M.B.,Fitzner M.,&Michaelides A..(2021).Routes to cubic ice through heterogeneous nucleation.Proceedings of the National Academy of Sciences of the United States of America,118(13).
MLA	Davies M.B.,et al."Routes to cubic ice through heterogeneous nucleation".Proceedings of the National Academy of Sciences of the United States of America 118.13(2021).