Why Is Ice Slippery? Earth
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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. -
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]. -
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. -
Properties of Ices at 0 K: a Test of Water Models J
THE JOURNAL OF CHEMICAL PHYSICS 127, 154518 ͑2007͒ Properties of ices at 0 K: A test of water models J. L. Aragones, E. G. Noya, J. L. F. Abascal, and C. Vega Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain ͑Received 9 July 2007; accepted 27 July 2007; published online 19 October 2007͒ The properties of ices Ih, II, III, V, and VI at zero temperature and pressure are determined by computer simulation for several rigid water models ͑SPC/E, TIP5P, TIP4P/Ice, and TIP4P/2005͒. The energies of the different ices at zero temperature and pressure ͑relative to the ice II energy͒ are compared to the experimental results of Whalley ͓J. Chem. Phys. 81, 4087 ͑1984͔͒. TIP4P/Ice and TIP4P/2005 provide a qualitatively correct description of the relative energies of the ices at these conditions. In fact, only these two models provide the correct ordering in energies. For the SPC/E and TIP5P models, ice II is the most stable phase at zero temperature and pressure whereas for TIP4P/Ice and TIP4P/2005 ice Ih is the most stable polymorph. These results are in agreement with the relative stabilities found at higher temperatures. The solid-solid phase transitions at 0 K are determined. The predicted pressures are in good agreement with those obtained from free energy calculations. © 2007 American Institute of Physics. ͓DOI: 10.1063/1.2774986͔ I. INTRODUCTION 20th century, starting with the pioneering work of Tammann and Bridgman16–21 up to the recent discovery of ices XII, Taking into account the importance of water, it is not XIII, and XIV.22,23 Compared to the liquid, the study of ices surprising that thousands of simulation studies of water have by computer simulation has been more limited. -
Ice, Ice, Bambino September 8, 2020 1 / 45 Chemistry: 18 Shades of Ice
ICE Chemistry It gets bigger when it freezes! Biology Inupiaq (Alaska) have 100 Stuff lives in it in ice cores! Astrobiology names for ice! Enceladus? Climatology Albedo and Negative feedback Snowball Earth Astrophysics Clear at optical and also radio frequencies Ice as a good cosmic-ray target Cosmic-ray collisions with ice molecules visible from km-scale distances Dave Besson Ice, Ice, Bambino September 8, 2020 1 / 45 Chemistry: 18 Shades of Ice Terrestrial (familiar) ice: ”Ice 1h” 1996: Ice XII discovered 2006: Ice XIII and Ice XIV 2009: Ice XV found extremely high pressures and 143 C. At P>1.55×1012Pa (10M atm) ice!metal Ice, water, and water vapor coexist at the ‘triple point’: 273.16 K (0.01 C) at P=611.657 Pa. 1◦ ≡1/273.16 of difference b/w triple point and absolute zero (this defn will change in May 2019) Dave Besson Ice, Ice, Bambino September 8, 2020 2 / 45 Oddly, ρice < ρwater The fact that ice remains on top of water is what prevents lakes and rivers from freezing upwards from below! Dave Besson Ice, Ice, Bambino September 8, 2020 3 / 45 Socio-Cultural impact: Refrigeration, Curling, Marvel’s Iceman (2015-17) Refrigeration: 400 BC: Persian engineers carve ice in winter and store in 5000 m3 insulated (via ‘sarooj’ - sand, clay, egg whites, lime, goat hair, and ash) caverns in desert during summer Dave Besson Ice, Ice, Bambino September 8, 2020 4 / 45 Why is ice clear (blue) Dave Besson Ice, Ice, Bambino September 8, 2020 5 / 45 and snow white? and implications for climate.. -
The Water Polymorphism and the Liquid–Liquid Transition from Transport Data
Article The Water Polymorphism and the Liquid–Liquid Transition from Transport Data Francesco Mallamace 1,2,* , Domenico Mallamace 3 , Giuseppe Mensitieri 4 , Sow-Hsin Chen 1 , Paola Lanzafame 3 and Georgia Papanikolaou 3 1 Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; [email protected] 2 CNR ISC, UOS Roma Sapienza, Physics Department, Sapienza University of Rome, 00185 Roma, Italy 3 Departments of ChiBioFarAm Section of Industrial Chemistry, University of Messina, CASPE-INSTM, V.le F. Stagno d’Alcontres 31, 98166 Messina, Italy; [email protected] (D.M.); [email protected] (P.L.); [email protected] (G.P.) 4 Department of Chemical, Materials and Industrial Production Engineering, University of Naples Federico II, P.le Tecchio 80, 80125 Napoli, Italy; [email protected] * Correspondence: [email protected]; Tel.: +39-340-233-5213 Abstract: NMR spectroscopic literature data are used, in a wide temperature-pressure range (180–350 K and 0.1–400 MPa), to study the water polymorphism and the validity of the liquid–liquid transition (LLT) hypothesis. We have considered the self-diffusion coefficient DS and the reorientational correlation time tq (obtained from spin-lattice T1 relaxation times), measured, respectively, in bulk and emulsion liquid water from the stable to well inside the metastable supercooled region. As an effect of the hydrogen bond (HB) networking, the isobars of both these transport functions evolve with T by changing by several orders of magnitude, whereas their pressure dependence Citation: Mallamace, F.; Mallamace, become more and more pronounced at lower temperatures. Both these transport functions were D.; Mensitieri, G.; Chen, S.-H.; Lanzafame, P.; Papanikolaou, G. -
The Everlasting Hunt for New Ice Phases ✉ Thomas C
COMMENT https://doi.org/10.1038/s41467-021-23403-6 OPEN The everlasting hunt for new ice phases ✉ Thomas C. Hansen 1 Water ice exists in hugely different environments, artificially or naturally occurring ones across the universe. The phase diagram of crystalline phases of ice is still under construction: a high-pressure phase, ice XIX, has just been 1234567890():,; reported but its structure remains ambiguous. Water is the molecule that makes our planet so special and gives it its nickname, the blue planet. Liquid water is the medium for any form of life on Earth and is considered to be a sine qua non- condition for life on any place in our universe. Ice, the solid phase of water, has always been in the focus of science. It was maybe even ice, that was a necessary substrate for first life on Earth to emerge1; Therefore, it is normal to be very curious about all possible structures of water ices under different conditions—twenty crystalline and further amorphous forms are now known to exist (Fig. 1). ’ Ice Ih, hexagonal ice, is the only form relevant to the Earth s environmental conditions, as even the thickest ice slabs do not provide the necessary pressure to pass it into high-pressure poly- 2 3,4 morphs. However, so-called cubic ice, ice Ic, only very recently isolated in pure form , plays a role at very low temperatures in the higher atmosphere in the nucleation of ice5; ice VI, the lowest high-pressure ice phase at room temperature has been spectroscopically found in dia- mond inclusions6, and ice VII has been speculated to be present on Earth in cold subduction zones7. -
X-Ray Study of Ice and Water on Surfaces and in Aqueous Solutions
X-RAY STUDY OF ICE AND WATER ON SURFACES AND IN AQUEOUS SOLUTIONS A DISSERTATION SUBMITTED TO THE DEPARTMENT OF CHEMISTRY AND THE COMMITTEE ON GRADUATE STUDIES OF STANFORD UNIVERSITY IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF DOCTOR OF PHILOSOPHY Iradwikanari Waluyo March 2011 © 2011 by Iradwikanari Waluyo. All Rights Reserved. Re-distributed by Stanford University under license with the author. This dissertation is online at: http://purl.stanford.edu/dt235bn2603 ii I certify that I have read this dissertation and that, in my opinion, it is fully adequate in scope and quality as a dissertation for the degree of Doctor of Philosophy. Anders Nilsson, Primary Adviser I certify that I have read this dissertation and that, in my opinion, it is fully adequate in scope and quality as a dissertation for the degree of Doctor of Philosophy. Hans Andersen I certify that I have read this dissertation and that, in my opinion, it is fully adequate in scope and quality as a dissertation for the degree of Doctor of Philosophy. Christopher Chidsey Approved for the Stanford University Committee on Graduate Studies. Patricia J. Gumport, Vice Provost Graduate Education This signature page was generated electronically upon submission of this dissertation in electronic format. An original signed hard copy of the signature page is on file in University Archives. iii Abstract Since antiquity, water has been considered as the most important substance on Earth. In fact, the abundance of liquid water on this planet allowed for the emergence and evolution of life. At the molecular level, the structure of an individual water molecule may seem simple; however, the intermolecular interaction between water molecules in the form of hydrogen bonding gives rise to water’s various properties that can be considered anomalous when compared to other liquids. -
Ab Initio Investigation of Hydrogen Bonding and Electronic Structure of High-Pressure Phases of Ice
Ab initio investigation of hydrogen bonding and electronic structure of high-pressure phases of ice Renjun Xua, Zhiming Liu, Yanming Ma, Tian Cuib, Bingbing Liu, and Guangtian Zou State Key Laboratory of Superhard Materials, Jilin University, Changchun, 130012, P. R. China We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed higher-pressure phase ice XIIIM (Refs. 1-2) (380GPa), ice XV (a new structure we derived from ice XIIIM) (300– 380GPa), as well as the ambient pressure low-temperature phase ice XI. Different from many other materials, the band gap of ice X is found to be increasing linearly with pressure from 55GPa up to 290GPa, the electronic density of states (DOS) shows that the valence bands have a tendency of red shift (move to lower energies) referring to the Fermi energy while the conduction bands have a blue shift (move to higher energies). This behavior is interpreted as the high pressure induced change of s-p charge transfers between hydrogen and oxygen. It is found that ice X exists in the pressure range from 75GPa to about 290GPa. Beyond 300GPa, a new hydrogen-bonding structure with 50% hydrogen atoms in symmetric positions in O-H-O bonds and the other half being a Current address: Department of Physics, University of California, Davis, CA 95616, USA b Author to whom correspondence should be addressed. Electronic address: [email protected] asymmetric, ice XV, is identified. -
Structural and Dynamical Properties of Inclusion Complexes Compounds and the Solvents from Rst-Principles Investigations
Structural and dynamical properties of inclusion complexes compounds and the solvents from ¯rst-principles investigations Von der FakultÄat furÄ Naturwissenschaften der UniversitÄat Duisburg-Essen (Standort Duisburg) zur Erlangung des akademischen Grades eines Doktors der Naturwissenschaften (Dr. rer.nat.) genehmigte Dissertation von Waheed Adeniyi Adeagbo aus Ibadan, Oyo State, Nigeria Referent: Prof. Dr. P. Entel Korreferent: PD. Dr. A. BaumgÄartner Tag der mundlicÄ hen Prufung:Ä 20 April 2004 3 Abstract In this work, a series of ab-initio calculations based on density functional theory is presen- ted. We investigated the properties of water and the inclusion complexes of cyclodextrins with various guest compounds such as phenol, aspirin, pinacyanol chloride dye and bi- naphtyl molecules in the environment of water as solvent. Our investigation of water includes the cluster units of water, the bulk properties of the li- quid water and the crystalline ice structure. Some equilibrium structures of water clusters were prepared and their binding energies were calculated with the self-consistency den- sity functional tight binding (SCC-DFTB) method. The global minimum water clusters of TIP4P classical modelled potential were also calculated using the DFTB method and Vienna Ab-initio Simulation Package (VASP). All results show a non-linear behaviour of the binding energy per water molecule against water cluster size with some anomalies found for the lower clusters between 4 and 8 molecules. We also calculated the melting temperatures of these water clusters having solid-like behaviour by heating. Though, the melting region of the heated structures is not well de¯ned as a result of the pronoun- ced uctuations of the bonding network of the system giving rise to uctuations in the observed properties, but nevertheless the range where the breakdown occurs was de¯- ned as the melting temperature of the clusters. -
Isomorphism Between Ice and Silica: Supplementary Information
Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2010 Isomorphism between ice and silica: Supplementary Information Gareth A. Tribelloa,b, Ben Slatera, Martijn A. Zwijnenburga,c and Robert G. Bella a Thomas Young Centre @ UCL, London WC1H 0AJ, United Kingdom b Computational Science, Department of Chemistry and Applied Biosciences ETHZ Zurich USI-Campus, Via Giuseppe Buffi 13 C-6900 Lugano c Departament de Qu´ımica F´ısica and Institut de Recerca de Qu´ımica Teorica i Computacional, Universitat de Barcelona, E-08028 Barcelona, Spain February 12, 2010 1 A comparison between TIP4P energetics with DFT Although the TIP4P/2005 is explicitly fitted to reproduce the phase diagram and is thus undoubtedly a very sensible way to model the dense ice phases it is questionable whether this rather simplistic potential will be able to capture the more subtle energetics of more exotic empty, hypothetical clathrate hydrates. Work already has already been carried out on modeling methane hydrate and other empty clathrate structures [1, 2] with this potential and it has been shown to perform well in these situations. Nonetheless, to assure ourselves of the verity of this approach the total energy gamma point optimizations of some of the ice structures with smaller unit cells that were examined in this work have been carried out using the PW91 functional, implemented in CASTEP [3] with a plane wave cutoff of 500 eV. The correlation between the energetics obtained from DFT and from the potential is shown in figure 1 As discussed in a recent paper by Conde et. al [4] figure 1 shows that DFT overestimates the energies of all the investigated phases. -
Discovery of Second Hydrogen Ordered Phase of Ice VI
New diversity form of ice polymorphism: Discovery of second hydrogen ordered phase of ice VI Ryo Yamane ( [email protected] ) The University of Tokyo Kazuki Komatsu The University of Tokyo https://orcid.org/0000-0003-3573-9174 Jun Gouchi University of Tokyo Yoshiya Uwatoko The University of Tokyo https://orcid.org/0000-0002-1148-4632 Shinichi Machida Neutron Science and Technology Center, CROSS Takanori Hattori Japan Proton Accelerator Research Complex (J-PARC) Center, Japan Atomic Energy Agency Hayate Ito The University of Tokyo Hiroyuki Kagi The University of Tokyo Article Keywords: ice polymorphism, hydrogen-ordered phases, polymorphic structures Posted Date: August 28th, 2020 DOI: https://doi.org/10.21203/rs.3.rs-64673/v1 License: This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Loading [MathJax]/jax/output/CommonHTML/jax.js Page 1/11 Abstract Ice exhibits extraordinary structural variety in its polymorphic structures. The existence of a new form of diversity in ice polymorphism has recently been debated in both experimental and theoretical studies, questioning whether hydrogen-disordered ice can transform into multiple hydrogen-ordered phases, contrary to the known one-to-one correspondence between disordered ice and its ordered phase. Here we report a new high-pressure phase, ice XIX, which is a second hydrogen-ordered phase of ice VI. This is the rst discovery to demonstrate that disordered ice undergoes different manners of hydrogen ordering, which are thermodynamically controlled by pressure in the case of ice VI. Such multiplicity can appear in all disordered ice, and it widely provides a new research approach to deepen our knowledge, for example of the crucial issues of ice: the centrosymmetry of hydrogen-ordered congurations and potentially induced (anti-)ferroelectricity.