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Crystals
Special Issues
The Structures and Transitions of Ice and Water
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The Structures and Transitions of Ice and Water

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (30 April 2022) | Viewed by 8956

Special Issue Editor

Dr. John Loveday

E-Mail Website
Guest Editor
School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH8 9YL, UK
Interests: potential materials; high-pressure neutron scattering

Special Issue Information

Dear Colleagues,

Because of its ubiquity, the water molecule is one of the most highly studied compounds. Entire journals and conferences are devoted to the presentation and discussion of water and its behaviour and properties, and scientists who work in the field of water span an astonishing range of disciplines. For example, the International Conference of the Physics and Chemistry of Ice features sessions on topics which range from how fish avoid freezing to the theoretical modelling of the quantum dynamics of protons.

As always, studies of structures form a major part of the canon of work on ice. Ice was one of the first materials studied as the science of crystallography developed and was used as an early example of what neutron diffraction could achieve. Studies of ice structures continue to be a very active area. Four new phases of ice have been discovered since 2014, with the most recent, ice XIX, reported in February 2021. It is therefore timely to have a focussed special issue on ice structures. The issue will take a broad view of structural studies so that any attempt to answer the question “where are the atoms?” falls within its purview. Similarly, the range of materials is broad so that ice related systems such as clathrate hydrates and non-crystalline water are included.

Dr. John Loveday
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

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Keywords

  • ice structure
  • ice
  • gas hydrate
  • clathrate hydrate
  • hydrogen bond
  • water structure
  • ice analogues
  • planetary ice
  • icy planets
  • icy moons

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Published Papers (4 papers)

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Research

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10 pages, 1264 KiB  
Article
Ammonia Mono Hydrate IV: An Attempted Structure Solution
by Bernhard Massani, Ciprian G. Pruteanu, Lewis J. Conway, Victor N. Robinson, Andreas Hermann and John S. Loveday
Crystals 2022, 12(2), 135; https://doi.org/10.3390/cryst12020135 - 19 Jan 2022
Viewed by 1672
Abstract
The mixed homonuclear and heteronuclear hydrogen bonds in ammonia hydrates have been of interest for several decades. In this manuscript, a neutron powder diffraction study is presented to investigate the structure of ammonia monohydrate IV at 170 K at an elevated pressure of [...] Read more.
The mixed homonuclear and heteronuclear hydrogen bonds in ammonia hydrates have been of interest for several decades. In this manuscript, a neutron powder diffraction study is presented to investigate the structure of ammonia monohydrate IV at 170 K at an elevated pressure of 3–5 GPa. The most plausible structure that accounts for all features in the experimental pattern was found in the P21/c space group and has the lattice parameters a=5.487(3) Å, b=19.068(4) Å, c=5.989(3) Å, and β=99.537(16) deg. While the data quality limits discussion to a proton-ordered structure, the structure presented here sheds light on an important part of the ammonia–water phase diagram. Full article
(This article belongs to the Special Issue The Structures and Transitions of Ice and Water)
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13 pages, 3669 KiB  
Article
Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
by Paulo H. B. Brant Carvalho, Amber Mace, Inna Martha Nangoi, Alexandre A. Leitão, Chris A. Tulk, Jamie J. Molaison, Ove Andersson, Alexander P. Lyubartsev and Ulrich Häussermann
Crystals 2022, 12(1), 9; https://doi.org/10.3390/cryst12010009 - 21 Dec 2021
Cited by 4 | Viewed by 3139
Abstract
The high pressure structural behavior of H2 and Ne clathrate hydrates with approximate composition H2/Ne·~4H2O and featuring cubic structure II (CS-II) was investigated by neutron powder diffraction using the deuterated analogues at ~95 K. CS-II hydrogen hydrate transforms [...] Read more.
The high pressure structural behavior of H2 and Ne clathrate hydrates with approximate composition H2/Ne·~4H2O and featuring cubic structure II (CS-II) was investigated by neutron powder diffraction using the deuterated analogues at ~95 K. CS-II hydrogen hydrate transforms gradually to isocompositional C1 phase (filled ice II) at around 1.1 GPa but may be metastably retained up to 2.2 GPa. Above 3 GPa a gradual decomposition into C2 phase (H2·H2O, filled ice Ic) and ice VIII’ takes place. Upon heating to 200 K the CS-II to C1 transition completes instantly whereas C1 decomposition appears sluggish also at 200 K. C1 was observed metastably up to 8 GPa. At 95 K C1 and C2 hydrogen hydrate can be retained below 1 GPa and yield ice II and ice Ic, respectively, upon complete release of pressure. In contrast, CS-II neon hydrate undergoes pressure-induced amorphization at 1.9 GPa, thus following the general trend for noble gas clathrate hydrates. Upon heating to 200 K amorphous Ne hydrate crystallizes as a mixture of previously unreported C2 hydrate and ice VIII’. Full article
(This article belongs to the Special Issue The Structures and Transitions of Ice and Water)
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10 pages, 1293 KiB  
Article
Freezing and Thawing of D2O/Sand Mixtures Investigated by Neutron Diffraction
by Ladislav Kalvoda, Martin Dráb, Monika Kučeráková and Stanislav Vratislav
Crystals 2021, 11(8), 961; https://doi.org/10.3390/cryst11080961 - 16 Aug 2021
Viewed by 1422
Abstract
Evolution ice diffraction patterns in mixtures of D2O with quartz sand of three different grain coarseness (100–600, 300–800 and 600–1200 μm) were studied under various temperature regimes by means of neutron diffraction method. The studied structural parameters and characteristics involved the [...] Read more.
Evolution ice diffraction patterns in mixtures of D2O with quartz sand of three different grain coarseness (100–600, 300–800 and 600–1200 μm) were studied under various temperature regimes by means of neutron diffraction method. The studied structural parameters and characteristics involved the phase composition of specimens, Ih D2O ice lattice parameters, and crystallographic texture of the present phases. Variations in the ice crystallographic texture during the repeated freezing and thawing were observed for all tested sample types, showing an intermittent enhancement of ice and quartz texture indices accompanying the start of specimens cooling. Formation of radial internal stresses is demonstrated by the observed split of (002) and (100) diffraction maxima of ice. Estimated mean internal radial stress values are calculated. Full article
(This article belongs to the Special Issue The Structures and Transitions of Ice and Water)
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Review

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10 pages, 2204 KiB  
Review
Role of Water in Defining the Structure and Properties of B-Form DNA
by Colyn Crane-Robinson
Crystals 2022, 12(6), 818; https://doi.org/10.3390/cryst12060818 - 9 Jun 2022
Viewed by 1985
Abstract
DNA in the cell is rarely naked but normally protein-bound in nucleosomes. Of special interest is the DNA bound to other factors that control its key functions of transcription, replication, and repair. For these several transactions of DNA, the state of hydration plays [...] Read more.
DNA in the cell is rarely naked but normally protein-bound in nucleosomes. Of special interest is the DNA bound to other factors that control its key functions of transcription, replication, and repair. For these several transactions of DNA, the state of hydration plays an important role in its function, and therefore needs to be defined in as much detail as possible. High-resolution crystallography of short B-form duplexes shows that the mixed polar and apolar surface of the major groove binds water molecules over the broad polar floor of the groove in a sequence-dependent varied manner. In contrast, the narrower minor groove, particularly at AT-rich segments, binds water molecules to the polar groups of the bases in a regular double layer reminiscent of the structure of ice. This review is largely devoted to measurements made in solution, principally calorimetric, that are fully consistent with the location of water molecules seen in crystals, thereby emphasizing the substantial difference between the hydration patterns of the two grooves. Full article
(This article belongs to the Special Issue The Structures and Transitions of Ice and Water)
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