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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. -
Arxiv:2004.08465V2 [Cond-Mat.Stat-Mech] 11 May 2020
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations Pablo M. Piaggi1 and Roberto Car2 1)Department of Chemistry, Princeton University, Princeton, NJ 08544, USA a) 2)Department of Chemistry and Department of Physics, Princeton University, Princeton, NJ 08544, USA (Dated: 13 May 2020) We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy differences from simulations that visit reversibly both phases. The reversible interconversion is achieved by introducing a static bias potential as a function of an order parameter. The order parameter was tailored to crystallize the hexagonal diamond structure of oxygen in ice Ih. We analyze the effect of the system size on the ice Ih-liquid free energy differences and we obtain a melting temperature of 270 K in the thermodynamic limit. This result is in agreement with estimates from thermodynamic integration (272 K) and coexistence simulations (270 K). Since the order parameter does not include information about the coordinates of the protons, the spontaneously formed solid configurations contain proton disorder as expected for ice Ih. I. INTRODUCTION ture forms in an orientation compatible with the simulation box9. The study of phase equilibria using computer simulations is of central importance to understand the behavior of a given model. However, finding the thermodynamic condition at II. CRYSTAL STRUCTURE OF ICE Ih which two or more phases coexist is particularly hard in the presence of first order phase transitions. -
Simulations of the Sea Ice Thermal Microwave Emissivity
Simulations of the sea ice thermal microwave emissivity Rasmus Tonboe, Danish Meteorological Institute A short introduction to sea ice for microwave radiometry New ice First-year ice First-year ice Ridges/ deformed ice Multiyear ice Melt-ponds Refrozen meltponds Emission modelling why and where? • Estimation of uncertainties in sea ice concentration, sea ice thickness, snow surface temperature… • For simplification of forward models to reduce the computational cost or to reduce the number of free parameters. • Understanding limitations and ambiguities for example between salinity, thickness and ice concentration in thin ice thickness estimation using SMOS. • For planning of field campaigns which parameters to sample. • For use in parameter retrieval or data assimilation for example in snow cover retrival. Forward emission and scattering models • Empirical models: the gradient ratio snow thickness algorithm, ice concentration algorithms. • Semi-empirical models: the OSISAF near 50GHz emissivity model • Sofisticated physical models: for example MEMLS with multiple layers, multiple reflections, volume and surface scattering interaction. These models are valid in the range roughly 1-100 GHz and some of these principles can also be used at higher frequencies (>100GHz). However, for ICI frequencies (183- 664GHz) the emission processes are from a shallow layer at the snow surface and the models for permittivity and scattering have not been tested in this range. The snow thickness algorithm -an empirical regression model The line slope and offset -
Proceedings, International Snow Science Workshop, Breckenridge, Colorado, 2016
Proceedings, International Snow Science Workshop, Breckenridge, Colorado, 2016 POLAR CIRCUS AVALANCHE RESPONSE, FEBRUARY 5-11, 2015 Stephen Holeczi* and Grant Statham Parks Canada Visitor Safety, Lake Louise, Alberta, Canada ABSTRACT: On the evening of February 5, 2015, two Canadian Military Search and Rescue Technicians (SAR Tech) on an official training exercise were descending after an ascent of Polar Circus, a 700m water ice climb located in Banff National Park in the Canadian Rockies. In deteriorating weather, one member of the team was swept away by an avalanche, un-roped, above an ice feature known as “The Pencil”. His partner was left to descend alone and initiate a search. The climbers were not carrying avalanche safety equipment and the partner could not find any surface clues on his descent. Six days later, his body was recovered by Parks Canada SAR staff. This paper will focus on how searchers conducted their risk assessments, an analysis of the exposure time to rescuers, and will advocate to encourage climbers to wear avalanche safety gear. KEYWORDS: avalanche, mitigation, risk, exposure 1.0 Introduction dark. Visitor Safety Specialists (VSS) in Banff were notified by phone at 23:30. Polar Circus is a popular waterfall ice climb in the Canadian Rockies. It climbs at a moderate grade Feb. 6: An initial helicopter recce that morning by and sees almost daily ascents during the winter. (VSS) from Banff could not locate any surface Many consider it an “alpine climb” since it clues and the avalanche victim was deemed to be traverses large alpine slopes and is subject to deceased. -
Snow Avalanches J
, . ^^'- If A HANDBOOK OF FORECASTING AND CONTROL MEASURE! Agriculture Handbook No. 194 January 1961 FOREST SERVICE U.S. DEPARTMENT OF AGRICULTURE Ai^ JANUARY 1961 AGRICULTURE HANDBOOK NO. 194 SNOW AVALANCHES J A Handbook of Forecasting and Control Measures k FSH2 2332.81 SNOW AVALANCHES :}o U^»TED STATES DEPARTMENT OF AGRICULTURE FOREST SERVICE SNOW AVALANCHES FSH2 2332.81 Contents INTRODUCTION 6.1 Snow Study Chart 6.2 Storm Plot and Storm Report Records CHAPTER 1 6.3 Snow Pit Studies 6.4 Time Profile AVALANCHE HAZARD AND PAST STUDIES CHAPTER 7 CHAPTER 2 7 SNOW STABILIZATION 7.1 Test and Protective Skiing 2 PHYSICS OF THE SNOW COVER 7.2 Explosives 2.1 The Solid Phase of the Hydrologie Cycle 7.21 Hand-Placed Charges 2.2 Formation of Snow in the Atmosphere 7.22 Artillery 2.3 Formation and Character of the Snow Cover CHAPTER 8 2.4 Mechanical Properties of Snow 8 SAFETY 2.5 Thermal Properties of the Snow Cover 8.1 Safety Objectives 2.6 Examples of Weather Influence on the Snow Cover 8.2 Safety Principles 8.3 Safety Regulations CHAPTER 3 8.31 Personnel 8.32 Avalanche Test and Protective Skiing 3 AVALANCHE CHARACTERISTICS 8.33 Avalanche Blasting 3.1 Avalanche Classification 8.34 Exceptions to Safety Code 3.11 Loose Snow Avalanches 3.12 Slab Avalanches CHAPTER 9 3.2 Tyi)es 3.3 Size 9 AVALANCHE DEFENSES 3.4 Avalanche Triggers 9.1 Diversion Barriers 9.2 Stabilization Barriers CHAPTER 4 9.3 Barrier Design Factors 4 TERRAIN 9.4 Reforestation 4.1 Slope Angle CHAPTER 10 4.2 Slope Profile 4.3 Ground Cover and Vegetation 10 AVALANCHE RESCUE 4.4 Slope -
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. -
In This Issue Forest Service National Avalanche Center Skiing Steep, Open, and Un-Groomed Terrain Means That from the President
VOLUME 28, NO. 1 • OCTOBER 2009 December 17, 2008 Toledo Bowl Little Cottonwood Canyon, Utah Photo by Bruce Tremper There we were! I was up with Liam Fitzgerald and the boys looking at a human-triggered avalanche in Season the nearby bowl when we got a call that someone triggered this slide. Liam and I went over to have a look. We talked with the folks who triggered it. The tracks tell the story. Roundup Four people skied the straight south facing slope, then the fifth decided to put a track in where it wraps around a little east facing. He collapsed the slope and it 2008/09 pulled out the slide above and to the side, and he scooted off and was not caught. It was the first avalanche of the big avalanche cycle. The notorious depth hoar with a rain crust on top with more facets above the crust was slowly being overloaded by new snow. The south-facing slopes were very stable, but as soon as you wrapped around to the east, you were in a different world. It’s a common scenario in depth hoar climates where people get a quick education in the importance of aspect. These folks lived to tell the tale and I got a great educational photo in the process. In This Issue Forest Service National Avalanche Center skiing steep, open, and un-groomed terrain means that From the President. 2 The Forest Service National Avalanche Center (FSNAC) there are 8.5-million skier visits to inbounds avalanche From the Editor . 2 thanks and congratulates all of you in the snow-safety terrain. -
Herbert Ponting; Picturing the Great White South
City University of New York (CUNY) CUNY Academic Works Dissertations and Theses City College of New York 2014 Herbert Ponting; Picturing the Great White South Maggie Downing CUNY City College How does access to this work benefit ou?y Let us know! More information about this work at: https://academicworks.cuny.edu/cc_etds_theses/328 Discover additional works at: https://academicworks.cuny.edu This work is made publicly available by the City University of New York (CUNY). Contact: [email protected] The City College of New York Herbert Ponting: Picturing the Great White South Submitted in partial fulfillment of the requirements for the degree of Master of Arts of the City College of the City University of New York. by Maggie Downing New York, New York May 2014 Dedicated to my Mother Acknowledgments I wish to thank, first and foremost my advisor and mentor, Prof. Ellen Handy. This thesis would never have been possible without her continuing support and guidance throughout my career at City College, and her patience and dedication during the writing process. I would also like to thank the rest of my thesis committee, Prof. Lise Kjaer and Prof. Craig Houser for their ongoing support and advice. This thesis was made possible with the assistance of everyone who was a part of the Connor Study Abroad Fellowship committee, which allowed me to travel abroad to the Scott Polar Research Institute in Cambridge, UK. Special thanks goes to Moe Liu- D'Albero, Director of Budget and Operations for the Division of the Humanities and the Arts, who worked the bureaucratic college award system to get the funds to me in time. -
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.