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Crystals
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Novel Ice Crystals
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Novel Ice Crystals

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (15 December 2022) | Viewed by 9758

Special Issue Editors

Prof. Dr. Peng Zhang

E-Mail Website
Guest Editor
School of Space Science and Physics, Shandong University, Weihai 264209, China
Interests: ice crystal; inelastic neutron scattering; IR; Raman scattering; phonons; vibrational spectrum
Prof. Dr. Chongqin Zhu

E-Mail Website
Guest Editor
College of Chemistry, Beijing Normal University, Beijing 100875, China
Interests: water science; interfacial water/ice; aerosol and cloud chemistry; computational chemistry
Dr. Zhaoru Sun

E-Mail Website
Guest Editor
School of Physical Science and Technology, ShanghaiTech University, Shanghai 200031, China
Interests: water; solution; anti-freeze meterials

Special Issue Information

Dear Colleagues,

In the last eighteen years, seven new ice phases had been experimentally prepared, two of them being empty clathrate hydrates (named as ices XVI and XVII) and three of them representing hydrogen-ordered counterparts of previously known disordered ice phases (XIV/XII and XIX/XV/VI). Under extreme conditions, a novel face-centred cubic superionic ice that transformed from a body-centred cubic ice phase (ice X) was detected in a laboratory. Based on special atomic-force microscopy, the real-space imaging of two-dimensional hexagonal ice was achieved. Along with the exciting experimental results, theoretical investigations on the ice crystalline structure, hydrogen bonding, thermal dynamics, etc., are making strides as well. Two kinds of intrinsic hydrogen bonding vibrational modes which constitute the two characteristic peaks in the translation band of ice Ih were found, revealing the rule of the lattice vibration of ice. Moreover, over the past three decades, a number of “computer ice” phases have been predicted and characterized based on computer simulations.

This Special Issue focuses on novel progress regarding the physical and chemical properties of ice. The topic covers, but is not limit to, the crystal structure, hydrogen bonding, experimental preparation, thermal dynamics, vibrational spectrum, superionic, etc.

Prof. Dr. Peng Zhang
Prof. Dr. Chongqin Zhu
Dr. Zhaoru Sun
Guest Editors

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Published Papers (4 papers)

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Research

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16 pages, 4525 KiB  
Article
The Atomistic Understanding of the Ice Recrystallization Inhibition Activity of Antifreeze Glycoproteins
by Wentao Yang, Yucong Liao, Qi Shi and Zhaoru Sun
Crystals 2023, 13(3), 405; https://doi.org/10.3390/cryst13030405 - 26 Feb 2023
Cited by 3 | Viewed by 2072
Abstract
As the most potent ice recrystallization inhibitors, antifreeze glycoproteins (AFGPs) have been extensively studied since their discovery. However, the molecular mechanism of how they inhibit ice growth remains controversial—notably, which group directly contributes to the binding of AFGPs to ice is hotly debated. [...] Read more.
As the most potent ice recrystallization inhibitors, antifreeze glycoproteins (AFGPs) have been extensively studied since their discovery. However, the molecular mechanism of how they inhibit ice growth remains controversial—notably, which group directly contributes to the binding of AFGPs to ice is hotly debated. Here, we use molecular dynamics simulations to investigate the atomistic details of the binding of AFGP8 to ice. We show that the binding of AFGP8 to ice can be divided into three cases: backbone dominant binding (BDB), disaccharide dominant binding (DDB) and weak binding (WB). Hydrogen-bonding and hydrophobic groups contribute equally to the binding of AFGP8 to ice and synergistically promote the binding. The –CH3 groups promote the contacting of AFGP8 to ice via hydrophobic effect, and the hydrogen-bonding groups anchor AFGP8 to ice surfaces through direct hydrogen bonding with ice. Specially, we verify that the -CONH- groups anchor the backbone of AFGP8 to ice by forming hydrogen bonds with ice surfaces while the –OH groups not only anchor the disaccharide to ice but also slow down the dynamics of the surrounding water. In addition, we reveal that both the backbone and the disaccharide can bind to ice surfaces while the latter is more flexible, which also perturbs the hydrogen bond network of potential ice-like water molecules by swaying in the solution to further enhance its antifreeze activity. This work provides the atomistic details of the ice growth inhibition mechanism of AFGP8, which is helpful for the design of high-efficacy cryoprotectants. Full article
(This article belongs to the Special Issue Novel Ice Crystals)
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7 pages, 1905 KiB  
Article
Computational Analysis of Hydrogen Bond Vibrations of Ice III in the Far-Infrared Band
by Si-Yuan Ning, Jing-Wen Cao, Xiao-Yan Liu, Hao-Jian Wu, Xiao-Qing Yuan, Xiao-Tong Dong, Yi-Ning Li, Yan Jiang and Peng Zhang
Crystals 2022, 12(7), 910; https://doi.org/10.3390/cryst12070910 - 26 Jun 2022
Cited by 2 | Viewed by 1639
Abstract
The hydrogen-disordered structure of ice III makes it difficult to analyze its vibrational spectrum theoretically. To clarify the contribution of hydrogen bonds (HBs), we constructed a 24-molecule supercell to mimic the real structure and performed first-principles density functional theory calculations. The calculated curve [...] Read more.
The hydrogen-disordered structure of ice III makes it difficult to analyze its vibrational spectrum theoretically. To clarify the contribution of hydrogen bonds (HBs), we constructed a 24-molecule supercell to mimic the real structure and performed first-principles density functional theory calculations. The calculated curve of phonon density of states showed good correspondence with the experimental data. Based on the theory of two kinds of HB vibrational modes, we analyzed the distributions of two-bond modes and four-bond modes. The energy splitting of these modes results in a flat vibrational band, which is a common phenomenon in high-pressure ice phases. These findings verified the general rule that there are two types of HB vibrations in ice, thereby furthering our understanding of HB interactions in water ice and their broad role in nature. Full article
(This article belongs to the Special Issue Novel Ice Crystals)
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Review

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16 pages, 3608 KiB  
Review
A Review of Condensation Frosting—Mechanisms and Promising Solutions
by Tian Gu, Yugang Zhao, Yusheng Liu and Dongmin Wang
Crystals 2023, 13(3), 493; https://doi.org/10.3390/cryst13030493 - 12 Mar 2023
Cited by 3 | Viewed by 2178
Abstract
Icing in the form of condensation frosting occurs ubiquitously in our daily life and numerous industrial applications. As the frost layer mostly comprises mixed microscopic dendrites and discrete air pockets, condensation frosting manifests a thick porous media and thus catastrophically compromises the heat [...] Read more.
Icing in the form of condensation frosting occurs ubiquitously in our daily life and numerous industrial applications. As the frost layer mostly comprises mixed microscopic dendrites and discrete air pockets, condensation frosting manifests a thick porous media and thus catastrophically compromises the heat transfer efficiency of HVAC systems. Despite being a popular research topic for centuries, a few unprecedented advances in the study of condensation frosting have been only achieved very recently, such as the revealing of new features in the incipient stages of frost formation, which used to be too fast or too small to capture, and new anti-/de-frosting techniques have been developed based on the revealed physics. This work provides a comprehensive, up-to-date review of condensation frosting, with an emphasis placed on progress in the very latest decade. Fundamentals of condensation frosting, including condensation nucleation, coalescence and growth of the condensed drops, icing nucleation, formation of frost halos, freezing propagation via ice bridging, and lastly densification and fully developed frost layers, are introduced chronologically as what occurs. A summary of recent engineering efforts to alleviate the negative impacts of condensation frosting, referred to as anti-/de-frosting techniques, is also presented. The results of these studies can greatly enlighten the existing understanding of condensation frosting and, meanwhile, benefit the development of new anti-/de- frosting methods for numerous application backgrounds. Full article
(This article belongs to the Special Issue Novel Ice Crystals)
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15 pages, 3518 KiB  
Review
Ordered/Disordered Structures of Water at Solid/Liquid Interfaces
by Chonghai Qi, Cheng Ling and Chunlei Wang
Crystals 2023, 13(2), 263; https://doi.org/10.3390/cryst13020263 - 2 Feb 2023
Cited by 1 | Viewed by 2661
Abstract
Experiments and theory have revealed versatile possible phases for adsorbed and confined water on two-dimensional solid surfaces, which are closely related to the aspects of various phenomena in physics, chemistry, biology, and tribology. In this review, we summarize our recent works showing that [...] Read more.
Experiments and theory have revealed versatile possible phases for adsorbed and confined water on two-dimensional solid surfaces, which are closely related to the aspects of various phenomena in physics, chemistry, biology, and tribology. In this review, we summarize our recent works showing that the different water phases with disordered and ordered structures can greatly affect surface wetting behavior, dielectric properties, and frictions. This includes the ordered phase of water structure that induces an unexpected phenomenon, an “ordered water monolayer that does not completely wet water”, at T = 300 K on the model’s surface and some real, solid material, together with the anomalous low dielectric properties due to ordered water. Full article
(This article belongs to the Special Issue Novel Ice Crystals)
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