Observation of the Reversible Ice III to Ice IX Phase Transition by Using
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Proton Ordering and Reactivity of Ice
1 Proton ordering and reactivity of ice Zamaan Raza Department of Chemistry University College London Thesis submitted for the degree of Doctor of Philosophy September 2012 2 I, Zamaan Raza, confirm that the work presented in this thesis is my own. Where information has been derived from other sources, I confirm that this has been indicated in the thesis. 3 For Chryselle, without whom I would never have made it this far. 4 I would like to thank my supervisors, Dr Ben Slater and Prof Angelos Michaelides for their patient guidance and help, particularly in light of the fact that I was woefully unprepared when I started. I would also like to express my gratitude to Dr Florian Schiffmann for his indispens- able advice on CP2K and quantum chemistry, Dr Alexei Sokol for various discussions on quantum mechanics, Dr Dario Alfé for his incredibly expensive DMC calculations, Drs Jiri Klimeš and Erlend Davidson for advice on VASP, Matt Watkins for help with CP2K, Christoph Salzmann for discussions on ice, Dr Stefan Bromley for allowing me to work with him in Barcelona and Drs Aron Walsh, Stephen Shevlin, Matthew Farrow and David Scanlon for general help, advice and tolerance. Thanks and also apologies to Stephen Cox, with whom I have collaborated, but have been unable to contribute as much as I should have. Doing a PhD is an isolating experience (more so in the Kathleen Lonsdale building), so I would like to thank my fellow students and friends for making it tolerable: Richard, Tiffany, and Chryselle. Finally, I would like to acknowledge UCL for my funding via a DTA and computing time on Legion, the Materials Chemistry Consortium (MCC) for computing time on HECToR and HPC-Europa2 for the opportunity to work in Barcelona. -
Ice Ic” Werner F
Extent and relevance of stacking disorder in “ice Ic” Werner F. Kuhsa,1, Christian Sippela,b, Andrzej Falentya, and Thomas C. Hansenb aGeoZentrumGöttingen Abteilung Kristallographie (GZG Abt. Kristallographie), Universität Göttingen, 37077 Göttingen, Germany; and bInstitut Laue-Langevin, 38000 Grenoble, France Edited by Russell J. Hemley, Carnegie Institution of Washington, Washington, DC, and approved November 15, 2012 (received for review June 16, 2012) “ ” “ ” A solid water phase commonly known as cubic ice or ice Ic is perfectly cubic ice Ic, as manifested in the diffraction pattern, in frequently encountered in various transitions between the solid, terms of stacking faults. Other authors took up the idea and liquid, and gaseous phases of the water substance. It may form, attempted to quantify the stacking disorder (7, 8). The most e.g., by water freezing or vapor deposition in the Earth’s atmo- general approach to stacking disorder so far has been proposed by sphere or in extraterrestrial environments, and plays a central role Hansen et al. (9, 10), who defined hexagonal (H) and cubic in various cryopreservation techniques; its formation is observed stacking (K) and considered interactions beyond next-nearest over a wide temperature range from about 120 K up to the melt- H-orK sequences. We shall discuss which interaction range ing point of ice. There was multiple and compelling evidence in the needs to be considered for a proper description of the various past that this phase is not truly cubic but composed of disordered forms of “ice Ic” encountered. cubic and hexagonal stacking sequences. The complexity of the König identified what he called cubic ice 70 y ago (11) by stacking disorder, however, appears to have been largely over- condensing water vapor to a cold support in the electron mi- looked in most of the literature. -
A Primer on Ice
A Primer on Ice L. Ridgway Scott University of Chicago Release 0.3 DO NOT DISTRIBUTE February 22, 2012 Contents 1 Introduction to ice 1 1.1 Lattices in R3 ....................................... 2 1.2 Crystals in R3 ....................................... 3 1.3 Comparingcrystals ............................... ..... 4 1.3.1 Quotientgraph ................................. 4 1.3.2 Radialdistributionfunction . ....... 5 1.3.3 Localgraphstructure. .... 6 2 Ice I structures 9 2.1 IceIh........................................... 9 2.2 IceIc........................................... 12 2.3 SecondviewoftheIccrystalstructure . .......... 14 2.4 AlternatingIh/Iclayeredstructures . ........... 16 3 Ice II structure 17 Draft: February 22, 2012, do not distribute i CONTENTS CONTENTS Draft: February 22, 2012, do not distribute ii Chapter 1 Introduction to ice Water forms many different crystal structures in its solid form. These provide insight into the potential structures of ice even in its liquid phase, and they can be used to calibrate pair potentials used for simulation of water [9, 14, 15]. In crowded biological environments, water may behave more like ice that bulk water. The different ice structures have different dielectric properties [16]. There are many crystal structures of ice that are topologically tetrahedral [1], that is, each water molecule makes four hydrogen bonds with other water molecules, even though the basic structure of water is trigonal [3]. Two of these crystal structures (Ih and Ic) are based on the same exact local tetrahedral structure, as shown in Figure 1.1. Thus a subtle understanding of structure is required to differentiate them. We refer to the tetrahedral structure depicted in Figure 1.1 as an exact tetrahedral structure. In this case, one water molecule is in the center of a square cube (of side length two), and it is hydrogen bonded to four water molecules at four corners of the cube. -
Jökulhlaups in Skaftá: a Study of a Jökul- Hlaup from the Western Skaftá Cauldron in the Vatnajökull Ice Cap, Iceland
Jökulhlaups in Skaftá: A study of a jökul- hlaup from the Western Skaftá cauldron in the Vatnajökull ice cap, Iceland Bergur Einarsson, Veðurstofu Íslands Skýrsla VÍ 2009-006 Jökulhlaups in Skaftá: A study of jökul- hlaup from the Western Skaftá cauldron in the Vatnajökull ice cap, Iceland Bergur Einarsson Skýrsla Veðurstofa Íslands +354 522 60 00 VÍ 2009-006 Bústaðavegur 9 +354 522 60 06 ISSN 1670-8261 150 Reykjavík [email protected] Abstract Fast-rising jökulhlaups from the geothermal subglacial lakes below the Skaftá caul- drons in Vatnajökull emerge in the Skaftá river approximately every year with 45 jökulhlaups recorded since 1955. The accumulated volume of flood water was used to estimate the average rate of water accumulation in the subglacial lakes during the last decade as 6 Gl (6·106 m3) per month for the lake below the western cauldron and 9 Gl per month for the eastern caul- dron. Data on water accumulation and lake water composition in the western cauldron were used to estimate the power of the underlying geothermal area as ∼550 MW. For a jökulhlaup from the Western Skaftá cauldron in September 2006, the low- ering of the ice cover overlying the subglacial lake, the discharge in Skaftá and the temperature of the flood water close to the glacier margin were measured. The dis- charge from the subglacial lake during the jökulhlaup was calculated using a hypso- metric curve for the subglacial lake, estimated from the form of the surface cauldron after jökulhlaups. The maximum outflow from the lake during the jökulhlaup is esti- mated as 123 m3 s−1 while the maximum discharge of jökulhlaup water at the glacier terminus is estimated as 97 m3 s−1. -
Genesis and Geographical Aspects of Glaciers - Vladimir M
HYDROLOGICAL CYCLE – Vol. IV - Genesis and Geographical Aspects of Glaciers - Vladimir M. Kotlyakov GENESIS AND GEOGRAPHICAL ASPECTS OF GLACIERS Vladimir M. Kotlyakov Institute of Geography, Russian Academy of Sciences, Moscow, Russia Keywords: Chionosphere, cryosphere, equilibrium line, firn line, glacial climate, glacier, glacierization, glaciosphere, ice, seasonal snow line, snow line, snow-patch Contents 1. Introduction 2. Properties of natural ice 3. Cryosphere, glaciosphere, chionosphere 4. Snow-patches and glaciers 5. Basic boundary levels of snow and ice 6. Measures of glacierization 7. Occurrence of glaciers 8. Present-day glacierization of the Arctic Glossary Bibliography Biographical Sketch Summary There exist ten crystal variants of ice and one amorphous form in Nature, however only one form ice-1 is distributed on the Earth. Ten other ice variants steadily exist only under a certain combinations of pressure, specific volume and temperature of medium, and those are not typical for our planet. The ice density is less than that of water by 9%, and owing to this water reservoirs are never totally frozen., Thus life is sustained in them during the winter time. As a rule, ice is much cleaner than water, and specific gas-ice compounds called as crystalline hydrates are found in ice. Among the different spheres surrounding our globe there are cryosphere (sphere of the cold), glaciosphere (sphere of snow and ice) and chionosphere (that part of the troposphere where the annual amount of solid precipitation exceeds their losses). The chionosphere envelopes the Earth with a shell 3 to 5 km in thickness. In the present epoch, snow and ice cover 14.2% of the planet’s surface and more than half of the land surface. -
Modeling the Ice VI to VII Phase Transition
Modeling the Ice VI to VII Phase Transition Dawn M. King 2009 NSF/REU PROJECT Physics Department University of Notre Dame Advisor: Dr. Kathie E. Newman July 31, 2009 Abstract Ice (solid water) is found in a number of different structures as a function of temperature and pressure. This project focuses on two forms: Ice VI (space group P 42=nmc) and Ice VII (space group Pn3m). An interesting feature of the structural phase transition from VI to VII is that both structures are \self clathrate," which means that each structure has two sublattices which interpenetrate each other but do not directly bond with each other. The goal is to understand the mechanism behind the phase transition; that is, is there a way these structures distort to become the other, or does the transition occur through the breaking of bonds followed by a migration of the water molecules to the new positions? In this project we model the transition first utilizing three dimensional visualization of each structure, then we mathematically develop a common coordinate system for the two structures. The last step will be to create a phenomenological Ising-like spin model of the system to capture the energetics of the transition. It is hoped the spin model can eventually be studied using either molecular dynamics or Monte Carlo simulations. 1 Overview of Ice The known existence of many solid states of water provides insight into the complexity of condensed matter in the universe. The familiarity of ice and the existence of many structures deem ice to be interesting in the development of techniques to understand phase transitions. -
Evasive Ice X and Heavy Fermion Ice XII: Facts and Fiction About High
Physica B 265 (1999) 113—120 Evasive ice X and heavy fermion ice XII: facts and fiction about high-pressure ices W.B. Holzapfel* Fachbereich Physik, Universita( t-GH Paderborn, D-33095 Paderborn, Germany Abstract Recent theoretical and experimental results on the structure and dynamics of ice in wide regions of pressure and temperature are compared with earlier models and predictions to illustrate the evasive nature of ice X, which was originally introduced as completely ordered form of ice with short single centred hydrogen bonds isostructural CuO. Due to the lack of experimental information on the proton ordering in the pressure and temperature region for the possible occurrence of ice X, effects of thermal and quantum delocalization are discussed with respect to the shape of the phase diagram and other structural models consistent with present optical and X-ray data for this region. Theoretical evidences for an additional orthorhombic modification (ice XI) at higher pressures are confronted with various reasons supporting a delocalization of the protons in the form of a heavy fermion system with very unique physical properties characterizing this fictitious new phase of ice XII. ( 1999 Elsevier Science B.V. All rights reserved. Keywords: Ices; Hydrogen bonds; Phase diagram; Equation of states 1. Introduction tunnelling [2]. Detailed Raman studies on HO and DO ice VIII to pressures in the range of The first in situ X-ray studies on HO and DO 50 GPa [3] revealed the expected softening in the ice VII under pressures up to 20 GPa [1] together molecular stretching modes and led to the deter- with a simple twin Morse potential (TMP) model mination of a critical O—H—O bond length of " for protons or deuterons in hydrogen bonds [2] R# 232 pm, where the central barrier of the effec- allowed almost 26 years ago first speculations tive double-well potential should disappear [4]. -
First International Conference on Mars Polar Science and Exploration
FIRST INTERNATIONAL CONFERENCE ON MARS POLAR SCIENCE AND EXPLORATION Held at The Episcopal Conference Center at Carnp Allen, Texas Sponsored by Geological Survey of Canada International Glaciological Society Lunar and Planetary Institute National Aeronautics and Space Administration Organizers Stephen Clifford, Lunar and Planetary Institute David Fisher, Geological Survey of Canada James Rice, NASA Ames Research Center LPI Contribution No. 953 Compiled in 1998 by LUNAR AND PLANETARY INSTITUTE The Institute is operated by the Universities Space Research Association under Contract No. NASW-4574 with the National Aeronautics and Space Administration. Material in this volume may be copied without restraint for library, abstract service, education, or personal research purposes; however, republication of any paper or portion thereof requires the written permission of the authors as well as the appropriate acknowledgment of this publication. Abstracts in this volume may be cited as Author A. B. (1998) Title of abstract. In First International Conference on Mars Polar Science and Exploration, p. xx. LPI Contribution No. 953, Lunar and Planetary Institute, Houston. This report is distributed by ORDER DEPARTMENT Lunar and Planetary Institute 3600 Bay Area Boulevard Houston TX 77058-1 113 Mail order requestors will be invoiced for the cost of shipping and handling. LPI Contribution No. 953 iii Preface This volume contains abstracts that have been accepted for presentation at the First International Conference on Mars Polar Science and Exploration, October 18-22? 1998. The Scientific Organizing Committee consisted of Terrestrial Members E. Blake (Icefield Instruments), G. Clow (U.S. Geologi- cal Survey, Denver), D. Dahl-Jensen (University of Copenhagen), K. Kuivinen (University of Nebraska), J. -
Novel Hydraulic Structures and Water Management in Iran: a Historical Perspective
Novel hydraulic structures and water management in Iran: A historical perspective Shahram Khora Sanizadeh Department of Water Resources Research, Water Research Institute������, Iran Summary. Iran is located in an arid, semi-arid region. Due to the unfavorable distribution of surface water, to fulfill water demands and fluctuation of yearly seasonal streams, Iranian people have tried to provide a better condition for utilization of water as a vital matter. This paper intends to acquaint the readers with some of the famous Iranian historical water monuments. Keywords. Historic – Water – Monuments – Iran – Qanat – Ab anbar – Dam. Structures hydrauliques et gestion de l’eau en Iran : une perspective historique Résumé. L’Iran est situé dans une région aride, semi-aride. La répartition défavorable des eaux de surface a conduit la population iranienne à créer de meilleures conditions d’utilisation d’une ressource aussi vitale que l’eau pour faire face à la demande et aux fluctuations des débits saisonniers annuels. Ce travail vise à faire connaître certains des monuments hydrauliques historiques parmi les plus fameux de l’Iran. Mots-clés. Historique – Eau – Monuments – Iran – Qanat – Ab anbar – Barrage. I - Introduction Iran is located in an arid, semi-arid region. Due to the unfavorable distribution of surface water, to fulfill water demands and fluctuation of yearly seasonal streams, Iranian people have tried to provide a better condition for utilization of water as a vital matter. Iran is located in the south of Asia between 44º 02´ and 63º 20´ eastern longitude and 25º 03´ to 39º 46´ northern latitude. The country covers an area of about 1.648 million km2. -
11Th International Conference on the Physics and Chemistry of Ice, PCI
11th International Conference on the Physics and Chemistry of Ice (PCI-2006) Bremerhaven, Germany, 23-28 July 2006 Abstracts _______________________________________________ Edited by Frank Wilhelms and Werner F. Kuhs Ber. Polarforsch. Meeresforsch. 549 (2007) ISSN 1618-3193 Frank Wilhelms, Alfred-Wegener-Institut für Polar- und Meeresforschung, Columbusstrasse, D-27568 Bremerhaven, Germany Werner F. Kuhs, Universität Göttingen, GZG, Abt. Kristallographie Goldschmidtstr. 1, D-37077 Göttingen, Germany Preface The 11th International Conference on the Physics and Chemistry of Ice (PCI- 2006) took place in Bremerhaven, Germany, 23-28 July 2006. It was jointly organized by the University of Göttingen and the Alfred-Wegener-Institute (AWI), the main German institution for polar research. The attendance was higher than ever with 157 scientists from 20 nations highlighting the ever increasing interest in the various frozen forms of water. As the preceding conferences PCI-2006 was organized under the auspices of an International Scientific Committee. This committee was led for many years by John W. Glen and is chaired since 2002 by Stephen H. Kirby. Professor John W. Glen was honoured during PCI-2006 for his seminal contributions to the field of ice physics and his four decades of dedicated leadership of the International Conferences on the Physics and Chemistry of Ice. The members of the International Scientific Committee preparing PCI-2006 were J.Paul Devlin, John W. Glen, Takeo Hondoh, Stephen H. Kirby, Werner F. Kuhs, Norikazu Maeno, Victor F. Petrenko, Patricia L.M. Plummer, and John S. Tse; the final program was the responsibility of Werner F. Kuhs. The oral presentations were given in the premises of the Deutsches Schiffahrtsmuseum (DSM) a few meters away from the Alfred-Wegener-Institute. -
Comprehensive High-Pressure Ices Eos for Icy World Interior
EPSC Abstracts Vol. 12, EPSC2018-579, 2018 European Planetary Science Congress 2018 EEuropeaPn PlanetarSy Science CCongress c Author(s) 2018 Comprehensive high-pressure ices EoS for icy world interior Baptiste Journaux (1,2), J. Michael Brown (1), Anna Pakhomova (3), Ines Colligns, (4), Sylvain Petitgirard (5), Jason Ott (1) (1) University of Washington, Seattle, USA, (2) NASA Astrobiology Institute, (3) DESY, Hamburg, Germany, (4) ESRF, Grenoble, France, (5) Bayerisches Geoinstitut, Bayreuth, Germany. Abstract recovered quenched sample at ambient pressure [6]. Ice VI has been also poorly investigated, and even if New X-Ray diffraction (XRD) volume data on ice recent work has determined its compressibility above III, V and VI were collected in-situ in the 200-1800 300K [7], lower temperature data are still very MPa and 220-300 K range. The accuracy and density sparse. of the data allow to derive Mie-Gruneisen equations of state (EoS), providing other thermodynamic 2.Experimental approach parameter such as their thermal expansion coefficient, bulk modulus or heat capacity as a To complete the lack of volume data for high function of pressure and temperature. These new pressure ices, we performed in-situ single-crystal and comprehensive EoS enable accurate thermodynamic powder X-ray diffraction experiment on ices III and calculation of ice polymorphs in a framework V and VI grown in a cryostat cooled diamond anvil directly usable for planetary interior modelling. cell (DAC) at the ID15B beamline of the European Synchrotron Research Facility. We were able to 1.Introduction obtain many volume pressure-temperature data in the Water is distinguished for its rich pressure (P) – 200-1800 MPa and 220-300 K range for ice III, ice V temperature (T) phase diagram: currently, in which and ice VI. -
Electromagnetism Based Atmospheric Ice Sensing Technique - a Conceptual Review
Int. Jnl. of Multiphysics Volume 6 · Number 4 · 2012 341 Electromagnetism based atmospheric ice sensing technique - A conceptual review Umair N. Mughal*, Muhammad S. Virk and M. Y. Mustafa High North Technology Center Department of Technology, Narvik University College, Narvik, Norway ABSTRACT Electromagnetic and vibrational properties of ice can be used to measure certain parameters such as ice thickness, type and icing rate. In this paper we present a review of the dielectric based measurement techniques for matter and the dielectric/spectroscopic properties of ice. Atmospheric Ice is a complex material with a variable dielectric constant, but precise calculation of this constant may form the basis for measurement of its other properties such as thickness and strength using some electromagnetic methods. Using time domain or frequency domain spectroscopic techniques, by measuring both the reflection and transmission characteristics of atmospheric ice in a particular frequency range, the desired parameters can be determined. Keywords: Atmospheric Ice, Sensor, Polar Molecule, Quantum Excitation, Spectroscopy, Dielectric 1. INTRODUCTION 1.1. ATMOSPHERIC ICING Atmospheric icing is the term used to describe the accretion of ice on structures or objects under certain conditions. This accretion can take place either due to freezing precipitation or freezing fog. It is primarily freezing fog that causes this accumulation which occurs mainly on mountaintops [16]. It depends mainly on the shape of the object, wind speed, temperature, liquid water content (amount of liquid water in a given volume of air) and droplet size distribution (conventionally known as the median volume diameter). The major effects of atmospheric icing on structure are the static ice loads, wind action on iced structure and dynamic effects.