Microed Structure of Hexagonal Ice Ih
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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. -
A Field Guide to Falling Snow
Basic Snowflake Forms (from SnowCrystals.com) Although no two snowflakes are exactly alike, snow crystal forms usually fall into several broad categories. You can find a more descriptive guide in the book – The Snowflake: Winter’s Secret Beauty. Stellar Dendrites Dendrite means "tree-like", which describes the multi-branched appearance of these snow crystals. Stellar dendrites have six symmetrical main branches and a large number of randomly placed sidebranches. They can also be large, perhaps 5mm in diameter. Although they have complex shapes, each stellar dendrite is a single crystal of ice. The molecular ordering of the water molecules is the same from one side of the crystal to the other. Sectored Plates What identifies these crystals are the numerous ice ridges that seem to divide the plate-like arms into sectors -- hence the name. Like the stellar dendrites, sectored plates are flat, thin slivers of ice that grow into in a stunning diversity of complex shapes. Hollow Columns Plate-like snow crystals get the most attention, but columnar crystals are the main constituents of many snowfalls. The columns are hexagonal, like a wooden pencil, and they often form with conical hollow features in their ends. Needles Columnar crystals can grow so long and thin that they look like ice needles. Sometimes the needles contain thin hollow regions, and sometimes the ends split into additional needle branches. Spatial Dendrites Not all snowflakes form as thin flat plates or slender columns. Spatial dendrites are made from many individual ice crystals jumbled together. Each branch is like one arm of a stellar crystal, but the different branches are oriented randomly. -
ESSENTIALS of METEOROLOGY (7Th Ed.) GLOSSARY
ESSENTIALS OF METEOROLOGY (7th ed.) GLOSSARY Chapter 1 Aerosols Tiny suspended solid particles (dust, smoke, etc.) or liquid droplets that enter the atmosphere from either natural or human (anthropogenic) sources, such as the burning of fossil fuels. Sulfur-containing fossil fuels, such as coal, produce sulfate aerosols. Air density The ratio of the mass of a substance to the volume occupied by it. Air density is usually expressed as g/cm3 or kg/m3. Also See Density. Air pressure The pressure exerted by the mass of air above a given point, usually expressed in millibars (mb), inches of (atmospheric mercury (Hg) or in hectopascals (hPa). pressure) Atmosphere The envelope of gases that surround a planet and are held to it by the planet's gravitational attraction. The earth's atmosphere is mainly nitrogen and oxygen. Carbon dioxide (CO2) A colorless, odorless gas whose concentration is about 0.039 percent (390 ppm) in a volume of air near sea level. It is a selective absorber of infrared radiation and, consequently, it is important in the earth's atmospheric greenhouse effect. Solid CO2 is called dry ice. Climate The accumulation of daily and seasonal weather events over a long period of time. Front The transition zone between two distinct air masses. Hurricane A tropical cyclone having winds in excess of 64 knots (74 mi/hr). Ionosphere An electrified region of the upper atmosphere where fairly large concentrations of ions and free electrons exist. Lapse rate The rate at which an atmospheric variable (usually temperature) decreases with height. (See Environmental lapse rate.) Mesosphere The atmospheric layer between the stratosphere and the thermosphere. -
Properties of Diamond Dust Type Ice Crystals Observed in Summer Season at Amundsen-Scott South Pole Station, Antarctica
180 JournaloftheMeteorological SocietyofJapanVol 57,No.2 Properties of Diamond Dust Type Ice Crystals Observed in Summer Season at Amundsen-Scott South Pole Station, Antarctica By Katsuhiro Kikuchi Department of Geophysics, Hokkaido University, Sapporo and Austin W. Hogan Atmospheric Sciences Research Center, State University of New York at Albany, Albany, New York (Manuscript received 17 November 1977, in revised form 20 May 1978) Abstract The properties of diamond dust type ice crystals were studied from replicas obtained during the 1975 austral summer at South Pole Station, Antarctica. The time variation of the number concentration and shapes of crystals, and the length of the c-axis, the axial ratio (c/a) and the growth mode of columnar type crystal were examined at an air tempera- ture of -35*. Columnar type crystals prevailed, but occasionally more than half the number of ice crystals were plate types, including hexagonal, scalene hexagonal, pentagonal, rhombic, trapezoidal and triangular plates. A time variation of two hour periodicity was found in the number concentration of columnar and plate type crystals. When the number con- centration of columnar type crystals decreased, the length of the c-axis of columnar type crystals also decreased. When the number concentration of columnar type crystals increased, the length of the c-axis of the crystals also increased. There was sufficient water vapor to grow these ice crystals in a supersaturation layer several tens to several hundred meters above the surface. The growth mode of columnar type crystals was different from that of warm and cold region columns reported by Ono (1969). The mass growth rate was 6.0* 10-10 gr*sec-1, and was similar to that obtained in cold room experiments by Mason (1953), but less than that found in field experiments by Isono, et al. -
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. -
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]. -
Lakes in Winter
NORTH AMERICAN LAKE NONPROFIT ORG. MANAGEMENT SOCIETY US POSTAGE 1315 E. Tenth Street PAID Bloomington, IN 47405-1701 Bloomington, IN Permit No. 171 Lakes in Winter in Lakes L L INE Volume 34, No. 4 • Winter 2014 Winter • 4 No. 34, Volume AKE A publication of the North American Lake Management Society Society Management Lake American North the of publication A AKE INE Contents L L Published quarterly by the North American Lake Management Society (NALMS) as a medium for exchange and communication among all those Volume 34, No. 4 / Winter 2014 interested in lake management. Points of view expressed and products advertised herein do not necessarily reflect the views or policies of NALMS or its Affiliates. Mention of trade names and commercial products shall not constitute 4 From the Editor an endorsement of their use. All rights reserved. Standard postage is paid at Bloomington, IN and From the President additional mailing offices. 5 NALMS Officers 6 NALMS 2014 Symposium Highlights President 11 2014 NALMS Awards Reed Green Immediate Past-President 15 2014 NALMS Photo Contest Winners Terry McNabb President-Elect 16 2014 NALMS Election Results Julie Chambers Secretary Sara Peel Lakes in Winter Treasurer Michael Perry 18 Lake Ice: Winter, Beauty, Value, Changes, and a Threatened NALMS Regional Directors Future Region 1 Wendy Gendron 28 Fish in Winter – Changes in Latitudes, Changes in Attitudes Region 2 Chris Mikolajczyk Region 3 Imad Hannoun Region 4 Jason Yarbrough 32 A Winter’s Tale: Aquatic Plants Under Ice Region 5 Melissa Clark Region 6 Julie Chambers 38 A Winter Wonderland . of Algae Region 7 George Antoniou Region 8 Craig Wolf 44 Water Monitoring Region 9 Todd Tietjen Region 10 Frank Wilhelm 48 Winter Time Fishery at Lake Pyhäjärvi Region 11 Anna DeSellas Region 12 Ron Zurawell At-Large Nicki Bellezza Student At-Large Ted Harris 51 Literature Search LakeLine Staff Editor: William W. -
Overview of Icing Research at NASA Glenn
Overview of Icing Research at NASA Glenn Eric Kreeger NASA Glenn Research Center Icing Branch 25 February, 2013 Glenn Research Center at Lewis Field Outline • The Icing Problem • Types of Ice • Icing Effects on Aircraft Performance • Icing Research Facilities • Icing Codes Glenn Research Center at Lewis Field 2 Aircraft Icing Ground Icing Ice build-up results in significant changes to the aerodynamics of the vehicle This degrades the performance and controllability of the aircraft In-Flight Icing Glenn Research Center at Lewis Field 3 3 Aircraft Icing During an in-flight encounter with icing conditions, ice can build up on all unprotected surfaces. Glenn Research Center at Lewis Field 4 Recent Commercial Aircraft Accidents • ATR-72: Roselawn, IN; October 1994 – 68 fatalities, hull loss – NTSB findings: probable cause of accident was aileron hinge moment reversal due to an ice ridge that formed aft of the protected areas • EMB-120: Monroe, MI; January 1997 – 29 fatalities, hull loss – NTSB findings: probable cause of accident was loss-of-control due to ice contaminated wing stall • EMB-120: West Palm Beach, FL; March 2001 – 0 fatalities, no hull loss, significant damage to wing control surfaces – NTSB findings: probable cause was loss-of-control due to increased stall speeds while operating in icing conditions (8K feet altitude loss prior to recovery) • Bombardier DHC-8-400: Clarence Center, NY; February 2009 – 50 fatalities, hull loss – NTSB findings: probable cause was captain’s inappropriate response to icing condition 5 Glenn Research