Sample records for ice crystal structure

  1. The structure of ice crystallized from supercooled water

    NASA Astrophysics Data System (ADS)

    Murray, Benjamin

    2013-03-01

    The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. Traditionally ice was thought to exist in two well-crystalline forms: stable hexagonal ice and metastable cubic ice. It has recently been shown, using X-ray diffraction data, that ice which crystallizes homogeneously and heterogeneously from supercooled water is neither of these phases. The resulting ice is disordered in one dimension and therefore possesses neither cubic nor hexagonal symmetry and is instead composed of randomly stacked layers of cubic and hexagonal sequences. We refer to this ice as stacking-disordered ice I (ice Isd) . This result is consistent with a number of computational studies of the crystallization of water. Review of the literature reveals that almost all ice that has been identified as cubic ice in previous diffraction studies and generated in a variety of ways was most likely stacking-disordered ice I with varying degrees of stacking disorder, which raises the question of whether cubic ice exists. New data will be presented which shows significant stacking disorder (or stacking faults on the order of 1 in every 100 layers of ice Ih) in droplets which froze heterogeneously as warm as 257 K. The identification of stacking-disordered ice from heterogeneous ice nucleation supports the hypothesis that the structure of ice that initially crystallises from supercooled water is stacking-disordered ice I, independent of nucleation mechanism, but this ice can relax to the stable hexagonal phase subject to the kinetics of recrystallization. The formation and persistence of stacking disordered ice in the Earth's atmosphere will also be discussed. The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. Traditionally ice was thought to exist in two well-crystalline forms: stable hexagonal ice and metastable cubic ice. It has recently been shown, using X-ray diffraction data, that ice which crystallizes homogeneously and heterogeneously from supercooled water is neither of these phases. The resulting ice is disordered in one dimension and therefore possesses neither cubic nor hexagonal symmetry and is instead composed of randomly stacked layers of cubic and hexagonal sequences. We refer to this ice as stacking-disordered ice I (ice Isd) . This result is consistent with a number of computational studies of the crystallization of water. Review of the literature reveals that almost all ice that has been identified as cubic ice in previous diffraction studies and generated in a variety of ways was most likely stacking-disordered ice I with varying degrees of stacking disorder, which raises the question of whether cubic ice exists. New data will be presented which shows significant stacking disorder (or stacking faults on the order of 1 in every 100 layers of ice Ih) in droplets which froze heterogeneously as warm as 257 K. The identification of stacking-disordered ice from heterogeneous ice nucleation supports the hypothesis that the structure of ice that initially crystallises from supercooled water is stacking-disordered ice I, independent of nucleation mechanism, but this ice can relax to the stable hexagonal phase subject to the kinetics of recrystallization. The formation and persistence of stacking disordered ice in the Earth's atmosphere will also be discussed. Funded by the European Research Council (FP7, 240449 ICE)

  2. Molecular surface structure of a low-temperature ice Ih(0001) crystal

    Microsoft Academic Search

    N. Materer; U. Starke; A. Barbieri; M. A. Van Hove; G. A. Somorjai; G. J. Kroes; C. Minot

    1995-01-01

    An ice film with thickness greater than 10 A was crystallized on a clean Pt(111) surface. Its external surface structure was investigated at 90 K by dynamical low-energy electron diffraction (LEED), followed by molecular dynamics simulations and ab initio quantum chemical calculations. The results favor the common hexagonal ice 1h structure over other forms of ice, with (0001) termination. A

  3. Identification of a Novel "Fishbone" Structure in the Dendritic Growth of Columnar Ice Crystals

    E-print Network

    Libbrecht, Kenneth G.

    Identification of a Novel "Fishbone" Structure in the Dendritic Growth of Columnar Ice Crystals was sufficiently high ­ typically greater than 100-200 percent [6]. We have come to refer to them as "fishbones

  4. Molecular surface structure of a low-temperature ice Ih(0001) crystal

    SciTech Connect

    Materer, N.; Starke, U.; Barbieri, A.; Van Hove, M.A.; Somorjai, G.A. [Lawrence Berkeley Lab., CA (United States)]|[Univ. of California, Berkeley, CA (United States); Kroes, G.J. [Vrije Universiteit, Amsterdam (Netherlands); Minot, C. [Universite Pierre et Marie Curie, Paris (France)

    1995-04-27

    An ice film with thickness greater than 10 A was crystallized on a clean Pt(111) surface. Its external surface structure was investigated at 90 K by dynamical low-energy electron diffraction (LEED), followed by molecular dynamics simulations and ab initio quantum chemical calculations. The results favor the common hexagonal ice 1h structure over other forms of ice, with (0001) termination. A full-bilayer termination is found, but with much enhanced amplitudes of motion of the O atoms in the outermost layer of H{sub 2}O molecules, even at 90 K, so that these molecules were undetected experimentally by LEED. 14 refs., 2 figs.

  5. Crystal structure of an insect antifreeze protein and its implications for ice binding.

    PubMed

    Hakim, Aaron; Nguyen, Jennifer B; Basu, Koli; Zhu, Darren F; Thakral, Durga; Davies, Peter L; Isaacs, Farren J; Modis, Yorgo; Meng, Wuyi

    2013-04-26

    Antifreeze proteins (AFPs) help some organisms resist freezing by binding to ice crystals and inhibiting their growth. The molecular basis for how these proteins recognize and bind ice is not well understood. The longhorn beetle Rhagium inquisitor can supercool to below -25 °C, in part by synthesizing the most potent antifreeze protein studied thus far (RiAFP). We report the crystal structure of the 13-kDa RiAFP, determined at 1.21 ? resolution using direct methods. The structure, which contains 1,914 nonhydrogen protein atoms in the asymmetric unit, is the largest determined ab initio without heavy atoms. It reveals a compressed ?-solenoid fold in which the top and bottom sheets are held together by a silk-like interdigitation of short side chains. RiAFP is perhaps the most regular structure yet observed. It is a second independently evolved AFP type in beetles. The two beetle AFPs have in common an extremely flat ice-binding surface comprising regular outward-projecting parallel arrays of threonine residues. The more active, wider RiAFP has four (rather than two) of these arrays between which the crystal structure shows the presence of ice-like waters. Molecular dynamics simulations independently reproduce the locations of these ordered crystallographic waters and predict additional waters that together provide an extensive view of the AFP interaction with ice. By matching several planes of hexagonal ice, these waters may help freeze the AFP to the ice surface, thus providing the molecular basis of ice binding. PMID:23486477

  6. Structural transformation in supercooled water controls the crystallization rate of ice.

    PubMed

    Moore, Emily B; Molinero, Valeria

    2011-11-24

    One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature, T(H) ? 232 K, yet the mechanism of ice crystallization-including the size and structure of critical nuclei-has not yet been resolved. The heat capacity and compressibility of liquid water anomalously increase on moving into the supercooled region, according to power laws that would diverge (that is, approach infinity) at ~225 K (refs 1, 2), so there may be a link between water's thermodynamic anomalies and the crystallization rate of ice. But probing this link is challenging because fast crystallization prevents experimental studies of the liquid below T(H). And although atomistic studies have captured water crystallization, high computational costs have so far prevented an assessment of the rates and mechanism involved. Here we report coarse-grained molecular simulations with the mW water model in the supercooled regime around T(H) which reveal that a sharp increase in the fraction of four-coordinated molecules in supercooled liquid water explains its anomalous thermodynamics and also controls the rate and mechanisms of ice formation. The results of the simulations and classical nucleation theory using experimental data suggest that the crystallization rate of water reaches a maximum around 225 K, below which ice nuclei form faster than liquid water can equilibrate. This implies a lower limit of metastability of liquid water just below T(H) and well above its glass transition temperature, 136 K. By establishing a relationship between the structural transformation in liquid water and its anomalous thermodynamics and crystallization rate, our findings also provide mechanistic insight into the observed dependence of homogeneous ice nucleation rates on the thermodynamics of water. PMID:22113691

  7. Rearrangement of dislocation structures in the aging of ice single crystals

    E-print Network

    Miguel-Lopez, Carmen

    relaxation during aging are seen as the origin of the acceleration effect. The interplay between dislocation; Strain gradient plasticity 1. Introduction In crystalline materials, aging of the microstructure mayRearrangement of dislocation structures in the aging of ice single crystals V. Taupin a , T

  8. Viewing Ice Crystals Using Polarized Light.

    ERIC Educational Resources Information Center

    Kinsman, E. M.

    1992-01-01

    Describes a method for identifying and examining single ice crystals by photographing a thin sheet of ice placed between two inexpensive polarizing filters. Suggests various natural and prepared sources for ice that promote students' insight into crystal structures, and yield colorful optical displays. Includes directions, precautions, and sample…

  9. Bacterial Ice Crystal Controlling Proteins

    PubMed Central

    Lorv, Janet S. H.; Rose, David R.; Glick, Bernard R.

    2014-01-01

    Across the world, many ice active bacteria utilize ice crystal controlling proteins for aid in freezing tolerance at subzero temperatures. Ice crystal controlling proteins include both antifreeze and ice nucleation proteins. Antifreeze proteins minimize freezing damage by inhibiting growth of large ice crystals, while ice nucleation proteins induce formation of embryonic ice crystals. Although both protein classes have differing functions, these proteins use the same ice binding mechanisms. Rather than direct binding, it is probable that these protein classes create an ice surface prior to ice crystal surface adsorption. Function is differentiated by molecular size of the protein. This paper reviews the similar and different aspects of bacterial antifreeze and ice nucleation proteins, the role of these proteins in freezing tolerance, prevalence of these proteins in psychrophiles, and current mechanisms of protein-ice interactions. PMID:24579057

  10. Crystal and molecular structure of dihydroxynaphthalene isomers. Effect of structure on ice-forming properties

    Microsoft Academic Search

    V. K. Bel'skii; E. V. Kharchenko; A. N. Sobolev; V. E. Zavodnik; N. A. Kolomiets; G. S. Prober; L. P. Oleksenko

    1991-01-01

    X-ray diffraction structural analysis established the structures of three dihydroxynaphthalene isomers: 1,5-dihydroxynaphthalene (space group P21\\/n, Z = 2(r), R = 0.035), 2,5-dihydroxynaphthalene (space group P21\\/a , Z --- 4(12), R = 0.058), and 2,3-dihydroxynaphthalene (space group Pcab, Z = 16(12), R = 0.032). The molecules of the dihydroxynaphthalene isomers in the crystals are connected by hydrogen bond systems. The existence

  11. Dependence on accelerating voltage of crystal structural changes in water ice thin film under electron beam irradiation

    NASA Astrophysics Data System (ADS)

    Kobayashi, Keita; Yasuda, Hidehiro

    2013-02-01

    The dependence on accelerating voltage of crystal structural changes in water ice thin film under electron beam irradiation was investigated by cryogenic transmission electron microscopy (cryo-TEM) at 95 K and accelerating voltages of 25, 50, 75, 100, or 125 kV. Ice thin film was prepared by depositing residual moisture in the TEM column onto both sides of a carbon membrane at 95 K. The major phase of the deposited film at 95 K was identified as ice Ic by transmission electron diffractometry. We found that the mass loss rate of the ice thin film decreased sharply as the accelerating voltage was increased. From this result, we conclude the mass loss mechanism was the ionization of water by inelastic scattering of incident electrons. Moreover, the phase transition from ice Ic to ice Ih was observed at accelerating voltages of 75 kV or greater. At 50 kV or lower, however, the phase transition was hardly observed by TEM. Because the phase transition can also be attributed to inelastic scattering of incident electrons, the results suggest that whether mass loss or a phase transition occurs depends primarily on the accelerating voltage.

  12. A Critical Look at Ice Crystal Growth Data KENNETH G. LIBBRECHT1

    E-print Network

    Libbrecht, Kenneth G.

    , as is the structure of ice Ih, the normal form of ice. And yet, the growth of ice crystals from the vapor exhibitsA Critical Look at Ice Crystal Growth Data KENNETH G. LIBBRECHT1 Norman Bridge Laboratory. I review published data relating to the growth of ice crystals from water vapor under various

  13. Possible Mechanisms for Turbofan Engine Ice Crystal Icing at High Altitude

    NASA Technical Reports Server (NTRS)

    Tsao, Jen-Ching; Struk, Peter M.; Oliver, Michael

    2014-01-01

    A thermodynamic model is presented to describe possible mechanisms of ice formation on unheated surfaces inside a turbofan engine compression system from fully glaciated ice crystal clouds often formed at high altitude near deep convective weather systems. It is shown from the analysis that generally there could be two distinct types of ice formation: (1) when the "surface freezing fraction" is in the range of 0 to 1, dominated by the freezing of water melt from fully or partially melted ice crystals, the ice structure is formed from accretion with strong adhesion to the surface, and (2) when the "surface melting fraction" is the range of 0 to 1, dominated by the further melting of ice crystals, the ice structure is formed from accumulation of un-melted ice crystals with relatively weak bonding to the surface. The model captures important qualitative trends of the fundamental ice-crystal icing phenomenon reported earlier1,2 from the research collaboration work by NASA and the National Research Council (NRC) of Canada. Further, preliminary analysis of test data from the 2013 full scale turbofan engine ice crystal icing test3 conducted in the NASA Glenn Propulsion Systems Laboratory (PSL) has also suggested that (1) both types of ice formation occurred during the test, and (2) the model has captured some important qualitative trend of turning on (or off) the ice crystal ice formation process in the tested engine low pressure compressor (LPC) targeted area under different icing conditions that ultimately would lead to (or suppress) an engine core roll back (RB) event.

  14. Ice crystallization in water's ``no-man's land''

    Microsoft Academic Search

    Emily B. Moore; Valeria Molinero

    2010-01-01

    The crystallization of water at 180 K is studied through large-scale molecular dynamics simulations with the monatomic water model mW. This temperature is in the middle of water's ``no-man's land,'' where rapid ice crystallization prevents the elucidation of the structure of liquid water and its transformation into ice with state of the art experimental methods. We find that critical ice

  15. Modeling Commercial Turbofan Engine Icing Risk With Ice Crystal Ingestion

    NASA Technical Reports Server (NTRS)

    Jorgenson, Philip C. E.; Veres, Joseph P.

    2013-01-01

    The occurrence of ice accretion within commercial high bypass aircraft turbine engines has been reported under certain atmospheric conditions. Engine anomalies have taken place at high altitudes that have been attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was degraded engine performance, and one or more of the following: loss of thrust control (roll back), compressor surge or stall, and flameout of the combustor. As ice crystals are ingested into the fan and low pressure compression system, the increase in air temperature causes a portion of the ice crystals to melt. It is hypothesized that this allows the ice-water mixture to cover the metal surfaces of the compressor stationary components which leads to ice accretion through evaporative cooling. Ice accretion causes a blockage which subsequently results in the deterioration in performance of the compressor and engine. The focus of this research is to apply an engine icing computational tool to simulate the flow through a turbofan engine and assess the risk of ice accretion. The tool is comprised of an engine system thermodynamic cycle code, a compressor flow analysis code, and an ice particle melt code that has the capability of determining the rate of sublimation, melting, and evaporation through the compressor flow path, without modeling the actual ice accretion. A commercial turbofan engine which has previously experienced icing events during operation in a high altitude ice crystal environment has been tested in the Propulsion Systems Laboratory (PSL) altitude test facility at NASA Glenn Research Center. The PSL has the capability to produce a continuous ice cloud which are ingested by the engine during operation over a range of altitude conditions. The PSL test results confirmed that there was ice accretion in the engine due to ice crystal ingestion, at the same simulated altitude operating conditions as experienced previously in flight. The computational tool was utilized to help guide a portion of the PSL testing, and was used to predict ice accretion could also occur at significantly lower altitudes. The predictions were qualitatively verified by subsequent testing of the engine in the PSL. The PSL test has helped to calibrate the engine icing computational tool to assess the risk of ice accretion. The results from the computer simulation identified prevalent trends in wet bulb temperature, ice particle melt ratio, and engine inlet temperature as a function of altitude for predicting engine icing risk due to ice crystal ingestion.

  16. Reversible pressure-induced crystal-amorphous structural transformation in ice Ih

    NASA Astrophysics Data System (ADS)

    English, Niall J.; Tse, John S.

    2014-08-01

    Molecular dynamics (MD) simulation of depressurised high-density amorphous ice (HDA) at 80 K and at negative pressures has been performed. Over several attempts, HDA recrystallised to a form close to hexagonal ice Ih, albeit with some defects. The results support the hypothesis that compression of ice-Ih to HDA is a reversible first-order phase transition, with a large hysteresis. Therefore, it would appear that LDA is not truly amorphous. The elastic energy estimated from the area of the hysteresis loop is ca. 4.5 kJ/mol, in some way consistent with experimentally-determined accumulated successive heats of transformations from recovered HDA ? ice Ih.

  17. Retardation of ice crystallization by short peptides

    Microsoft Academic Search

    Jun Soo Kim; Arun Yethiraj

    2009-01-01

    The effect of short peptides on the growth of ice crystals is studied using molecular dynamics simulations. The simulations focus on two sequences (Gly-Pro-Ala-Gly and Gly-Gly-Ala-Gly) that are found in collagen hydrolysate, a substance that is known to retard crystal growth. In the absence of peptides, the growth of ice crystal in the solution with the ice\\/water interface is observed

  18. Proton order in the ice crystal surface

    PubMed Central

    Buch, V.; Groenzin, H.; Li, I.; Shultz, M. J.; Tosatti, E.

    2008-01-01

    The physics of the ice crystal surface and its interaction with adsorbates are not only of fundamental interest but also of considerable importance to terrestrial and planetary chemistry. Yet the atomic-level structure of even the pristine ice surface at low temperature is still far from well understood. This computational study focuses on the pattern of dangling H and dangling O (lone pairs) atoms at the basal ice surface. Dangling atoms serve as binding sites for adsorbates capable of hydrogen- and electrostatic bonding. Extension of the well known orientational disorder (“proton disorder”) of bulk crystal ice to the surface would naturally suggest a disordered dangling atom pattern; however, extensive computer simulations employing two different empirical potentials indicate significant free energy preference for a striped phase with alternating rows of dangling H and dangling O atoms, as suggested long ago by Fletcher [Fletcher NH (1992) Philos Mag 66:109–115]. The presence of striped phase domains within the basal surface is consistent with the hitherto unexplained minor fractional peaks in the helium diffraction pattern observed 10 years ago. Compared with the disordered model, the striped model yields improved agreement between computations and experimental ppp-polarized sum frequency generation spectra. PMID:18408162

  19. An Overview of NASA Engine Ice-Crystal Icing Research

    NASA Technical Reports Server (NTRS)

    Addy, Harold E., Jr.; Veres, Joseph P.

    2011-01-01

    Ice accretions that have formed inside gas turbine engines as a result of flight in clouds of high concentrations of ice crystals in the atmosphere have recently been identified as an aviation safety hazard. NASA s Aviation Safety Program (AvSP) has made plans to conduct research in this area to address the hazard. This paper gives an overview of NASA s engine ice-crystal icing research project plans. Included are the rationale, approach, and details of various aspects of NASA s research.

  20. Mixing of the immiscible: hydrocarbons in water-ice near the ice crystallization temperature.

    PubMed

    Lignell, Antti; Gudipati, Murthy S

    2015-03-19

    Structural changes in hydrocarbon-doped water-ice during amorphous to crystalline phase conversion are investigated using polycyclic aromatic hydrocarbons (PAHs) as probes. We show that aggregation of impurity molecules occurs due to the amorphous-crystalline transition in ice, especially when they are hydrophobic molecules such as PAHs. Using ultraviolet-visible (UV-vis), Fourier-transform Infrared (FTIR), and laser-induced-fluorescence (LIF) spectroscopic techniques, we show that, although ice infrared absorption features change from a broad structureless band corresponding to amorphous ice to a sharp structured crystalline ice bands, simultaneously, sharper isolated PAH UV absorption features measured in the amorphous ice host turn broad upon ice crystallization. A simultaneous decrease in the monomer fluorescence and increase in the excimer emission band is observed, a clear indication for the formation of PAH molecular aggregates when amorphous ice is converted to crystalline ice at higher temperatures. Similar to the irreversible amorphous-crystalline phase transitions, the UV, fluorescence, and excimer emissions indicate that PAHs undergo irreversible aggregation. Our studies suggest that organic impurities exist as aggregates rather than monomers trapped in crystalline water-ice when cycled through temperatures that convert amorphous ice to crystalline ice, rendering a better insight into phenomena such as the formation of cometary crust. This aggregate formation also may significantly change the secondary reaction pathways and rates in impurity-doped ices in the lab, on Earth, in the solar system, and in the interstellar medium. PMID:25302532

  1. Retardation of ice crystallization by short peptides

    NASA Astrophysics Data System (ADS)

    Kim, Jun Soo; Yethiraj, Arun

    2009-03-01

    The effect of short peptides on the growth of ice crystals is studied using molecular dynamics simulations. The simulations focus on two sequences (Gly-Pro-Ala-Gly and Gly-Gly-Ala-Gly) that are found in collagen hydrolysate, a substance that is known to retard crystal growth. In the absence of peptides, the growth of ice crystal in the solution with the ice/water interface is observed in at a rate comparable to the experimental data. When peptides are present in the liquid phase, the crystal growth is retarded to a significant extent compared to the pure water. It is found that Gly-Pro-Ala-Gly is more effective (crystallization is up to 5 times slower than in its absence) than Gly-Gly-Ala-Gly (up to 3 times slower) implying that the role of the proline residue is important. The mechanism can be understood in the nature of binding of the peptides to the growing crystal.

  2. Evolution of crystal fabric: Ice-Age ice versus Holocene ice

    NASA Astrophysics Data System (ADS)

    Kennedy, J. H.; Pettit, E. C.

    2009-12-01

    Ice-Age ice has smaller crystals and higher concentrations of impurities than Holocene ice; these properties cause it to develop a more strongly-aligned crystal-orientation fabric. In many regions of the Antarctic and Greenland ice sheets, the Ice-Age ice is now at depth and its flow properties may dominate the ice flow patterns, particularly where sliding is minimal. We use a fabric evolution model, based on that developed by Thorsteinsson (2002), to explore the evolution of Ice-Age ice fabric along particle paths for ice within Taylor Glacier, a cold-based outlet glacier of the East Antarctic Ice Sheet. The bulk of the ice within Taylor Glacier consists of Ice-Age and older ice because the Holocene ice has ablated away (there is no Holocene ice remaining within 25km of the terminus, Aciego, 2007). We initialize the evolving fabric based on fabric measurements from Taylor Dome where available (DiPrinzio, 2003) and other ice core records. We compare model results with thin-section data from shallow cores taken near the terminus. As expected, crystal alignment strengthens along the ice particle path. Due to lateral shearing along valley walls and the ice cliffs (terminal ice cliffs are cold in winter and present a resistance to flow), a tilted single maximum is common near the terminus. The highly-aligned fabric of Ice-Age ice is significantly softer than Holocene ice in simple shear parallel to the bed, this softness not only results in faster flow rates for glaciers and ice sheets such as Taylor, but creates a climate-flow-fabric feedback loop through concentrating ice-sheet flow within the Ice-Age ice. Thorsteinsson, T. (2002), Fabric development with nearest-neighbor interaction and dynamic recrystallization, J. Geophys. Res., 107(B1), 2014, doi:10.1029/2001JB000244. S.M. Aciego, K.M. Cuffey, J.L. Kavanaugh, D.L. Morse, J.P. Severinghaus, Pleistocene ice and paleo-strain rates at Taylor Glacier, Antarctica, Quaternary Research, Volume 68, Issue 3, November 2007, Pages 303-313, ISSN 0033-5894, DOI: 10.1016/j.yqres.2007.07.013. DiPrinzio, Eos Trans. AGU, 84(46), Fall Meet. Suppl., Abstract C11C-0834, 2003

  3. Retardation of ice crystallization by short peptides.

    PubMed

    Kim, Jun Soo; Damodaran, Srinivasan; Yethiraj, Arun

    2009-04-23

    The effect of peptides on the growth of ice crystals are studied using molecular dynamics simulations. The growth of the ice crystal is simulated at a supercooling of 14 K, and the effect of a single tetrapeptide on the growth rate is calculated. For pure ice the simulated crystal grows at a rate comparable to experiment. When a peptide molecule is added near the interface, the growth rate is diminished significantly, by up to a factor of 5 for Gly-Pro-Ala-Gly and a factor of 3 for Gly-Gly-Ala-Gly. The retardation occurs via the binding of the peptide to the ice surface, suppression of ice growth near the binding site, and eventual growth of the crystal around the bound peptide. The peptide with a proline residue is more effective in retarding the crystal growth, and this can be understood from the conformation of the peptide within the frozen ice phase after overgrowth. The simulations suggest that short peptides can be effective antifreeze agents. PMID:19260668

  4. Crystallization of CO2 ice and the absence of amorphous CO2 ice in space

    PubMed Central

    Escribano, Rafael M.; Muñoz Caro, Guillermo M.; Cruz-Diaz, Gustavo A.; Rodríguez-Lazcano, Yamilet; Maté, Belén

    2013-01-01

    Carbon dioxide (CO2) is one of the most relevant and abundant species in astrophysical and atmospheric media. In particular, CO2 ice is present in several solar system bodies, as well as in interstellar and circumstellar ice mantles. The amount of CO2 in ice mantles and the presence of pure CO2 ice are significant indicators of the temperature history of dust in protostars. It is therefore important to know if CO2 is mixed with other molecules in the ice matrix or segregated and whether it is present in an amorphous or crystalline form. We apply a multidisciplinary approach involving IR spectroscopy in the laboratory, theoretical modeling of solid structures, and comparison with astronomical observations. We generate an unprecedented highly amorphous CO2 ice and study its crystallization both by thermal annealing and by slow accumulation of monolayers from the gas phase under an ultrahigh vacuum. Structural changes are followed by IR spectroscopy. We also devise theoretical models to reproduce different CO2 ice structures. We detect a preferential in-plane orientation of some vibrational modes of crystalline CO2. We identify the IR features of amorphous CO2 ice, and, in particular, we provide a theoretical explanation for a band at 2,328 cm?1 that dominates the spectrum of the amorphous phase and disappears when the crystallization is complete. Our results allow us to rule out the presence of pure and amorphous CO2 ice in space based on the observations available so far, supporting our current view of the evolution of CO2 ice. PMID:23858474

  5. Scattering Phase Function of Bullet Rosette Ice Crystals

    Microsoft Academic Search

    Jean Iaquinta; Harumi Isaka; Pascal Personne

    1995-01-01

    Ice crystals in cirrus frequently exhibit the shape of a bullet rosette composed of multiple bullets that radiate from a junction center. The scattering phase function of these ice crystals, pertinent to the radiation budget of cirrus, may differ from the one obtained for ice crystals with a simple geometrical shape. In this paper, the authors studied the sensitivity of

  6. Crystallization of amorphous water ice in the solar system

    NASA Technical Reports Server (NTRS)

    Jenniskens, P.; Blake, D. F.

    1996-01-01

    Electron diffraction studies of vapor-deposited water ice have characterized the dynamical structural changes during crystallization that affect volatile retention in cometary materials. Crystallization is found to occur by nucleation of small domains, while leaving a significant part of the amorphous material in a slightly more relaxed amorphous state that coexists metastably with cubic crystalline ice. The onset of the amorphous relaxation is prior to crystallization and coincides with the glass transition. Above the glass transition temperature, the crystallization kinetics are consistent with the amorphous solid becoming a "strong" viscous liquid. The amorphous component can effectively retain volatiles during crystallization if the volatile concentration is approximately 10% or less. For higher initial impurity concentrations, a significant amount of impurities is released during crystallization, probably because the impurities are trapped on the surfaces of micropores. A model for crystallization over long timescales is described that can be applied to a wide range of impure water ices under typical astrophysical conditions if the fragility factor D, which describes the viscosity behavior, can be estimated.

  7. Visual Simulation of Ice Crystal Growth

    Microsoft Academic Search

    Theodore Kim; Ming C. Lin

    2003-01-01

    The beautiful, branching structure of ice is one of the most striking visual phenomena of the winter landscape. Yet there is little study about modeling this effect in computer graphics. In this paper, we present a novel approach for visual simulation of ice growth. We use a numerical simulation technique from computational physics, the \\

  8. Atomically Resolved Images of Ih Ice Single Crystals in the Solid Phase

    NASA Astrophysics Data System (ADS)

    Kobayashi, Keita; Koshino, Masanori; Suenaga, Kazu

    2011-05-01

    The morphology and crystal structure of nanoparticles of ice were examined by high-resolution transmission electron microscopy. Two different crystal structures were found and unambiguously assigned to hexagonal (Ih) and cubic (Ic) ice crystals. Direct observation of oxygen columns clearly revealed the hexagonal packing of water molecules. Electron energy-loss spectroscopy was used to monitor the electronic excitation in ice, suggesting possible dissociation of water molecules. Dynamic process of phase transition between Ih and Ic phases of individual ice nanoparticles under electron beam irradiation was also monitored by in situ transmission electron diffractometry.

  9. Bioprospecting for microbial products that affect ice crystal formation and growth

    Microsoft Academic Search

    Brent C. Christner

    2010-01-01

    At low temperatures, some organisms produce proteins that affect ice nucleation, ice crystal structure, and\\/or the process\\u000a of recrystallization. Based on their ice-interacting properties, these proteins provide an advantage to species that commonly\\u000a experience the phase change from water to ice or rarely experience temperatures above the melting point. Substances that bind,\\u000a inhibit or enhance, and control the size, shape,

  10. Volume of Ice Crystal Growing in Supercooled Water

    NASA Astrophysics Data System (ADS)

    Teraoka, Yoshikazu; Saito, Akio; Okawa, Seiji

    Recently, dynamic type of ice storage system has been high lightened, since it gives a solution to the problem of peak electrical load. The deferent types of the method of ice making produce the different types of ice, and the selection of the type of ice influence the coefficient of performance of ice storage system. Hence studying the shape of ice and its behavior such as stickiness are important. The shape of ice crystal depends on various factors such as concentration of solution, temperature, convection, time and so on. There are various types of ice exists, such as frazil ice, dendrite, needle ice, solid ice, slurry ice. However, there is no report measuring the volume of the crystal, yet, because the shape of the crystal is too complicated to measure. In this report, pure water was used and single crystal ice was formed in supercooled water. The shape of the crystal was measured in three-dimensions using Mach-Zehnder spectro-interferometer. Volume of the crystal was measured. It was found that the volume depends upon time and the degree of supercooling, and experimental equation was derived. Furthermore, projected area normal to c-axis was measured. It was found that the area depends not only on time but also the degree of supercooling.

  11. Microscopic pattern of ice crystal growth in the presence of thermal hysteresis proteins

    SciTech Connect

    Coger, R.; Rubinsky, B. (Univ. of California, Berkeley, CA (United States). Dept. of Mechanical Engineering); Fletcher, G. (Memorial Univ. of Newfoundland, St. John's, Newfoundland (Canada))

    1994-08-01

    This study examines the effect of thermal hysteresis proteins (THPs) from the winter flounder (Psuedopleuronectes americanus) on the ice-water interface morphology during freezing of aqueous solutions. Experiments were performed using a directional solidification stage, and the development of the two-phase interface was observed through a microscope and recorded by a video system. Unusual ice crystal morphologies were observed, including faceted ice crystal growth along the (1100) crystal plane; spicular or needlelike growth in the (1010) direction; and growth parallel to the c-axis, (0001), consisting of incorporated liquid inclusions bounded by hexagonal prism faces. The observed crystallographic structures can be explained as an effect of the interaction between the THPs and the primary prism faces of ice crystals. This results in an increase in the Gibbs free energy of these planes, followed by ice growth into the supercooled liquid adjacent to these faces.

  12. Crystal Structure and Prediction

    NASA Astrophysics Data System (ADS)

    Thakur, Tejender S.; Dubey, Ritesh; Desiraju, Gautam R.

    2015-04-01

    The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.

  13. New metastable form of ice and its role in the homogeneous crystallization of water.

    PubMed

    Russo, John; Romano, Flavio; Tanaka, Hajime

    2014-07-01

    The homogeneous crystallization of water at low temperature is believed to occur through the direct nucleation of cubic (Ic) and hexagonal (Ih) ices. Here, we provide evidence from molecular simulations that the nucleation of ice proceeds through the formation of a new metastable phase, which we name Ice 0. We find that Ice 0 is structurally similar to the supercooled liquid, and that on growth it gradually converts into a stacking of Ice Ic and Ih. We suggest that this mechanism provides a thermodynamic explanation for the location and pressure dependence of the homogeneous nucleation temperature, and that Ice 0 controls the homogeneous nucleation of low-pressure ices, acting as a precursor to crystallization in accordance with Ostwald's step rule of phases. Our findings show that metastable crystalline phases of water may play roles that have been largely overlooked. PMID:24836734

  14. New metastable form of ice and its role in the homogeneous crystallization of water

    NASA Astrophysics Data System (ADS)

    Russo, John; Romano, Flavio; Tanaka, Hajime

    2014-07-01

    The homogeneous crystallization of water at low temperature is believed to occur through the direct nucleation of cubic (Ic) and hexagonal (Ih) ices. Here, we provide evidence from molecular simulations that the nucleation of ice proceeds through the formation of a new metastable phase, which we name Ice 0. We find that Ice 0 is structurally similar to the supercooled liquid, and that on growth it gradually converts into a stacking of Ice Ic and Ih. We suggest that this mechanism provides a thermodynamic explanation for the location and pressure dependence of the homogeneous nucleation temperature, and that Ice 0 controls the homogeneous nucleation of low-pressure ices, acting as a precursor to crystallization in accordance with Ostwald’s step rule of phases. Our findings show that metastable crystalline phases of water may play roles that have been largely overlooked.

  15. Structures and phase transitions of amorphous ices

    Microsoft Academic Search

    Ichiro Okabe; Hideki Tanaka; Koichiro Nakanishi

    1996-01-01

    Molecular dynamics simulations have been carried out in order to clarify the structural and hydrogen bond network differences among high density amorphous ice (HDA), low density amorphous ice (LDA), and hexagonal ice (ice Ih). Ice Ih is transformed to HDA at 1.27 GPa and 77 K. A very long time (order of a nanosecond) to complete the transition is required.

  16. Radiative Transfer in Cirrus Clouds. Part III: Light Scattering by Irregular Ice Crystals

    Microsoft Academic Search

    Y. Takano; K. N. Liou

    1995-01-01

    A new Monte Carlo\\/geometric ray-tracing method has been developed for the computation of the scattering, absorption, and polarization properties of ice crystals with various irregular structure, including hollow columns, bullet rosettes, dendrites, and capped columns. The shapes of these ice crystals are defined by appropriate geometric models and incident coordinate systems. The incident photons are traced with a hit-and-miss Monte

  17. Modeling of ice crystal growth in laminar falling films for the production of pumpable ice slurries

    Microsoft Academic Search

    Kamal A. R. Ismail; Musa M. Radwan

    2003-01-01

    A generalized model has been developed to approximate the rate of ice crystal growth in a laminar developing falling film. In this model, the conservation equations of mass, momentum, energy and the transport equation governing ice crystal growth were solved numerically using finite differences based on the control volume method. The thermophysical properties of the mixture, such as density, specific

  18. Validation Ice Crystal Icing Engine Test in the Propulsion Systems Laboratory at NASA Glenn Research Center

    NASA Technical Reports Server (NTRS)

    Oliver, Michael J.

    2014-01-01

    The Propulsion Systems Laboratory (PSL) is an existing altitude simulation jet engine test facility located at NASA Glenn Research Center in Clevleand, OH. It was modified in 2012 with the integration of an ice crystal cloud generation system. This paper documents the inaugural ice crystal cloud test in PSLthe first ever full scale, high altitude ice crystal cloud turbofan engine test to be conducted in a ground based facility. The test article was a Lycoming ALF502-R5 high bypass turbofan engine, serial number LF01. The objectives of the test were to validate the PSL ice crystal cloud calibration and engine testing methodologies by demonstrating the capability to calibrate and duplicate known flight test events that occurred on the same LF01 engine and to generate engine data to support fundamental and computational research to investigate and better understand the physics of ice crystal icing in a turbofan engine environment while duplicating known revenue service events and conducting test points while varying facility and engine parameters. During PSL calibration testing it was discovered than heated probes installed through tunnel sidewalls experienced ice buildup aft of their location due to ice crystals impinging upon them, melting and running back. Filtered city water was used in the cloud generation nozzle system to provide ice crystal nucleation sites. This resulted in mineralization forming on flow path hardware that led to a chronic degradation of performance during the month long test. Lacking internal flow path cameras, the response of thermocouples along the flow path was interpreted as ice building up. Using this interpretation, a strong correlation between total water content (TWC) and a weaker correlation between median volumetric diameter (MVD) of the ice crystal cloud and the rate of ice buildup along the instrumented flow path was identified. For this test article the engine anti-ice system was required to be turned on before ice crystal icing would occur. The ice crystal icing event, an uncommanded reduction in thrust, was able to be turned on and off by manipulating cloud TWC. A flight test point where no ice crystal icing event occurred was also duplicated in PSL. Physics based computational tools were successfully used to predict tunnel settings to induce ice buildup along the low pressure compression system flow path for several test points at incrementally lower altitudes, demonstrating that development of ice crystal icing scaling laws is potentially feasible. Analysis of PSL test data showed that uncommanded reduction in thrust occurs during ice crystal cloud on operation prior to fan speed reduction. This supports previous findings that the reduction of thrust for this test article is due to ice buildup leading to a restricted airflow from either physical or aerodynamic blockage in the engine core flow path.

  19. Ice-Crystal Fallstreaks from Supercooled Liquid Water Parent Clouds

    NASA Technical Reports Server (NTRS)

    Campbell, James R.; O'C. Starr, David; Welton, Ellsworth J.; Spinhirne, James D.; Ferrare, Richard A.

    2003-01-01

    On 31 December 2001, ice-crystal fallstreaks (e.g., cirrus uncinus, or colloquially "Mare's Tails") from supercooled liquid water parent clouds were observed by ground-based lidars pointed vertically from the Atmospheric Radiation Measurement Southern Great Plains (SGP) facility near Lamont, Oklahoma. The incidence of liquid phase cloud with apparent ice-phase precipitation is investigated. Scenarios for mixed-phase particle nucleation, and fallstreak formation and sustenance are discussed. The observations are unique in the context of the historical reverence given to the commonly observed c h s uncinus fallstreak (wholly ice) versus this seemingly contradictory coincidence of liquid water begetting ice-crystal streaks.

  20. The effect of ice crystal surface roughness on the retrieval of ice cloud microphysical and optical properties

    E-print Network

    Xie, Yu

    2007-09-17

    The effect of the surface roughness of ice crystals is not routinely accounted for in current cloud retrieval algorithms that are based on pre-computed lookup libraries. In this study, we investigate the effect of ice crystal surface roughness...

  1. Diagnosing the Ice Crystal Enhancement Factor in the Tropics

    NASA Technical Reports Server (NTRS)

    Zeng, Xiping; Tao, Wei-Kuo; Matsui, Toshihisa; Xie, Shaocheng; Lang, Stephen; Zhang, Minghua; Starr, David O'C; Li, Xiaowen; Simpson, Joanne

    2009-01-01

    Recent modeling studies have revealed that ice crystal number concentration is one of the dominant factors in the effect of clouds on radiation. Since the ice crystal enhancement factor and ice nuclei concentration determine the concentration, they are both important in quantifying the contribution of increased ice nuclei to global warming. In this study, long-term cloud-resolving model (CRM) simulations are compared with field observations to estimate the ice crystal enhancement factor in tropical and midlatitudinal clouds, respectively. It is found that the factor in tropical clouds is 10 3-104 times larger than that of mid-latitudinal ones, which makes physical sense because entrainment and detrainment in the Tropics are much stronger than in middle latitudes. The effect of entrainment/detrainment on the enhancement factor, especially in tropical clouds, suggests that cloud microphysical parameterizations should be coupled with subgrid turbulence parameterizations within CRMs to obtain a more accurate depiction of cloud-radiative forcing.

  2. Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde*

    E-print Network

    Vali, Gabor

    1 Cloud structure and crystal growth in nimbostratus clouds. Mengistu Wolde* , Gabor Vali-mail: mengistu.wolde@nrc.ca. #12;2 Abstract Cloud structure and crystal growth in two nimbostratus were examined made available by large scale lifting was taken up by depositional growth of the ice crystals

  3. On a nearly proton-ordered structure for ice IX

    Microsoft Academic Search

    Sam J. La Placa; Walter C. Hamilton; Barclay Kamb; Anand Prakash

    1973-01-01

    Single-crystal neutron diffraction shows that ice IX, the low-temperature modification of ice III, has an almost completely proton-ordered structure in which the ordered component contains two types of water molecules, type 1 in a site of no point symmetry, and type 2 on a twofold axis, each forming four hydrogen bonds in a three-dimensional framework. The configuration of the water

  4. Forces Generated by High Velocity Impact of Ice on a Rigid Structure

    NASA Technical Reports Server (NTRS)

    Pereira, J. Michael; Padula, Santo A., II; Revilock, Duane M.; Melis, Matthew E.

    2006-01-01

    Tests were conducted to measure the impact forces generated by cylindrical ice projectiles striking a relatively rigid target. Two types of ice projectiles were used, solid clear ice and lower density fabricated ice. Three forms of solid clear ice were tested: single crystal, poly-crystal, and "rejected" poly-crystal (poly-crystal ice in which defects were detected during inspection.) The solid ice had a density of approximately 56 lb/cu ft (0.9 gm/cu cm). A second set of test specimens, termed "low density ice" was manufactured by molding shaved ice into a cylindrical die to produce ice with a density of approximately 40 lb/cu ft (0.65 gm/cu cm). Both the static mechanical characteristics and the crystalline structure of the ice were found to have little effect on the observed transient response. The impact forces generated by low density ice projectiles, which had very low mechanical strength, were comparable to those of full density solid ice. This supports the hypothesis that at a velocity significantly greater than that required to produce fracture in the ice, the mechanical properties become relatively insignificant, and the impact forces are governed by the shape and mass of the projectile.

  5. Anisotropy in the crystal growth of hexagonal ice, Ih

    NASA Astrophysics Data System (ADS)

    Rozmanov, Dmitri; Kusalik, Peter G.

    2012-09-01

    Growth of ice crystals has attracted attention because ice and water are ubiquitous in the environment and play critical roles in natural processes. Hexagonal ice, Ih, is the most common form of ice among 15 known crystalline phases of ice. In this work we report the results of an extensive and systematic molecular dynamics study of the temperature dependence of the crystal growth on the three primary crystal faces of hexagonal ice, the basal {0001} face, the prism lbrace 10bar{1}0rbrace face, and the secondary prism lbrace 11bar{2}0rbrace face, utilizing the TIP4P-2005 water model. New insights into the nature of its anisotropic growth are uncovered. It is demonstrated that the ice growth is indeed anisotropic; the growth and melting of the basal face are the slowest of the three faces, its maximum growth rates being 31% and 43% slower, respectively, than those of the prism and the secondary prism faces. It is also shown that application of periodic boundary conditions can lead to varying size effect for different orientations of an ice crystal caused by the anisotropic physical properties of the crystal, and results in measurably different thermodynamic melting temperatures in three systems of similar, yet moderate, size. Evidence obtained here provides the grounds on which to clarify the current understanding of ice growth on the secondary prism face of ice. We also revisit the effect of the integration time step on the crystal growth of ice in a more thorough and systematic way. Careful evaluation demonstrates that increasing the integration time step size measurably affects the free energy of the bulk phases and shifts the temperature dependence of the growth rate curve to lower temperatures by approximately 1 K when the step is changed from 1 fs to 2 fs, and by 3 K when 3 fs steps are used. A thorough investigation of the numerical aspects of the simulations exposes important consequences of the simulation parameter choices upon the delicate dynamic balance that is involved in ice crystal growth.

  6. The Backscattering Linear Depolarization Ratio of Ice Clouds Composed of Small Ice Crystals

    NASA Astrophysics Data System (ADS)

    Schnaiter, M.; Abdelmonem, A.; Benz, S.; Leisner, T.; Möhler, O.; Wagner, R.

    2009-04-01

    The importance of small ice crystals (< 50 µm) for cirrus cloud radiative properties is a matter of controversial debate, mainly because some measurements seemed to clearly overestimate the number concentrations of small ice particles due to particle shattering on the instrument inlets. On the other hand, there is no doubt that small micrometer-sized ice crystals dominate the particle size distributions of contrails and cirrus clouds emerging from contrails. Polarisation LIDAR is frequently used to investigate the microphysics of contrails and contrail cirrus remotely. These investigations reveal unusually high maximum linear depolarization ratios of 0.5 - 0.7. The knowledge of the link between ice crystal depolarization and their size and shape is a prerequisite for the interpretation of these LIDAR data. Since young contrails consist of relatively small ice crystals with sizes typically less than 10 µm, the scattering matrix of these non-spherical particles can be calculated by the T-matrix method. In order to investigate the relation between the linear backscattering depolarization ratio and the microphysical properties of small ice particles that closely resemble those found in contrails and young cirrus, we started to run dedicated ice crystal nucleation and growth experiments at the large cloud simulation chamber AIDA of Forschungszentrum Karlsruhe. Such studies became feasible after the installation of the new in situ laser scattering and depolarization set up SIMONE at the chamber in 2006. The light scattering measurements are analyzed in the context of the microphysical properties of the ice clouds measured by optical cloud particle spectrometers, single particle imaging, and in situ infrared extinction spectroscopy. We compare our experimental results with theoretical results generated by the T-matrix method for finite cylinders. The results give new insight into the scattering depolarisation properties of small ice crystals grown under simulated contrail and cirrus formation conditions.

  7. Crystal Lattice Structures

    NSDL National Science Digital Library

    This site provides an index of common crystal lattice structures--arrangements of atoms in a crystalline substance. The structures are indexed by Strukturbericht designation, Pearson symbol, space group, and prototype. Each structure is illustrated and accompanied by a brief description. The structure graphics can be viewed online, downloaded for external viewing, or manipulated in virtual space using a Java applet.

  8. Ice-templated structures for biomedical tissue repair: From physics to final scaffolds

    NASA Astrophysics Data System (ADS)

    Pawelec, K. M.; Husmann, A.; Best, S. M.; Cameron, R. E.

    2014-06-01

    Ice-templating techniques, including freeze-drying and freeze casting, are extremely versatile and can be used with a variety of materials systems. The process relies on the freezing of a water based solution. During freezing, ice nucleates within the solution and concentrates the solute in the regions between the growing crystals. Once the ice is removed via sublimation, the solute remains in a porous structure, which is a negative of the ice. As the final structure of the ice relies on the freezing of the solution, the variables which influence ice nucleation and growth alter the structure of ice-templated scaffolds. Nucleation, the initial step of freezing, can be altered by the type and concentration of solutes within the solution, as well as the set cooling rate before freezing. After nucleation, crystal growth and annealing processes, such as Ostwald ripening, determine the features of the final scaffold. Both crystal growth and annealing are sensitive to many factors including the set freezing temperature and solutes. The porous structures created using ice-templating allow scaffolds to be used for many diverse applications, from microfluidics to biomedical tissue engineering. Within the field of tissue engineering, scaffold structure can influence cellular behavior, and is thus critical for determining the biological stimulus supplied by the scaffold. The research focusing on controlling the ice-templated structure serves as a model for how other ice-templating systems might be tailored, to expand the applications of ice-templated structures to their full potential.

  9. Preferred Ice Crystal Orientation Fabric Measurements within the Greenland Ice Sheet Using Multi-Polarization Radar Data

    NASA Astrophysics Data System (ADS)

    Velez-Gonzalez, J. A.; JiLu, L.; Leuschen, C.; Gogineni, P.; Van der Veen, C. J.; Tsoflias, G. P.; Drews, R.; Harish, A. R.

    2013-12-01

    Discharge of ice from the Greenland Ice Sheet to the ocean has increased significantly over the last 25 years due to the acceleration of important outlet glaciers. It was reported that the Greenland Ice Sheet contributed about 2.5 m out of about 6 m of sea-level rise during the Eemian interglacial period. The temperatures during Eemian were reported to be about 8o×4o C higher than the mean of the past millennium. Laboratory measurements have shown that glacial ice, characterized by preferred crystal orientation fabric (COF), is three times more deformable than ice with randomly oriented crystalline structures. Layers characterized by preferred ice COF can influence the flow behavior of a glacier or ice sheet. However, COF measurements are typically obtained from ice cores, and thus are very spatially limited and mostly constrained to areas with little ice flow. A more efficient technique to map the extent of ice fabric over larger regions of ice sheets is needed to better understand the effects on large scale ice flow processes. Radar measurements are capable of discriminating between reflections caused by changes in density, electrical permittivity and COF by exploiting the anisotropic and birefringent properties of ice crystals. For this investigation two radar datasets were collected during the survey of the Greenland Eemian Ice Drilling Site (77.45°N 51.06°W) in August 2008, using a ground-based and chirped-pulse Multi-Channel Radar Depth Sounder (MCRDS) developed by the Center for Remote Sensing of Ice Sheets (CReSIS). The radar used two transmit and eight receive antennas at the center frequency of 150 MHz with a bandwidth of 30 MHz. The first data set consisted of polarimatric measurements acquired in a circular pattern (radius: 35 m) with two co-polarized antenna orientations (one transmitter and four receivers oriented with 90° offsets in the directions of the incident H-Field and E-Field, respectively). Analysis of the circular data shows a periodic power variation with four distinct extinction patterns occurring at 90 degree intervals starting at approximately 700 m depth. Furthermore a 20 degree phase change is observed between the E- and H-field data. Both observations suggest that approximately 72% of the 2542m ice column exhibits birefringent anisotropy caused by preferred ice crystal orientation. The second dataset was acquired in a grid pattern consisting of twenty 10-Km 2D lines (NW to SE) spaced at 0.5-Km and three 10-Km lines (NE to SW) spaced at 2.5-Km. Both transmit and eight receive antenna were oriented parallel to the vehicle track, resulting in E-Field co-polarized data. We will determine the dominant COF relative to the ice divide for a 100 square Km region around the NEEM camp using the results from both datasets. The results of this investigation will be compared to the NEEM ice core observations to determine the accuracy of the analysis. In this investigation we will provide a brief overview of the system and experiments and present the results of data analysis.

  10. Ground Based Remote Sensing Of Small Ice Crystals In Arctic Cirrus Clouds

    Microsoft Academic Search

    Subhashree Mishra; David Mitchell; Daniel DeSlover; Greg McFarquhar

    ABSTRACT Measurement of small ice crystals (D < 60 ?m) remains an unsolved and controversial issue in the cloud physics community. Concentrations of small ice crystals are hard to measure due to shattering of crystals at probe inlets. However, these small ice crystals alter cirrus cloud radiative properties and may affect the cirrus cloud feedback in global climate models. To

  11. Structure of ice Ih and ice Ic as described in the language of Delaunay simplices.

    PubMed

    Naberukhin, Yu I; Voloshin, V P

    2011-11-01

    Classification of the Delaunay simplex forms is carried out for the ideal structures of ice Ih and ice Ic. Classification according to the number of edges of different length reveals six types of simplices, while classification according to the number and mutual positions of edges of the unit length (equal to the length of the hydrogen bond) reveals five types of indices. Ice Ic is composed of simplices of three types (one of which has the form of a perfect tetrahedron), ice Ih from six simplices. Degeneracy is removed in computer models of slightly distorted ice by means of insignificant shifting of water molecules from their ideal positions. This makes it possible to provide the unambiguous partition of the crystal structure into Delaunay simplices. It is found that degeneracy removal results in the appearance of Delaunay simplices of specific forms with a very small volume (Kije simplices). The shape characteristics of simplices of different types and their percentage are calculated in the large computer models of ice. In particular, the fraction of the Kije simplices is found to be about 7.5% in ice Ih. PMID:22011465

  12. Dimensions and aspect ratios of natural ice crystals

    DOE PAGESBeta

    Um, J.; McFarquhar, G. M.; Hong, Y. P.; Lee, S.-S.; Jung, C. H.; Lawson, R. P.; Mo, Q.

    2014-01-01

    During the 2006 Tropical Warm Pool International Cloud Experiment (TWP-ICE) in the Tropics, the 2008 Indirect and Semi-Direct Aerosol Campaign (ISDAC) in the Arctic, and the 2010 Small PARTicles In CirrUS (SPARTICUS) campaign in mid-latitudes, high-resolution images of ice crystals were recorded by a Cloud Particle Imager at temperatures (T) between ?87 and 0 °C. The projected maximum dimension (D'), length (L'), and width (W') of pristine columns, plates, and component bullets of bullet rosettes were measured using newly developed software, the Ice Crystal Ruler. The number of bullets in each bullet rosette was also measured. Column crystals were furthermore »distinguished as either horizontally oriented columns or columns with other orientations to eliminate any orientation effect on the measured dimensions. Dimensions and aspect ratios (AR, dimension of major axis divided by dimension of minor axis) of crystals were determined as functions of temperature, geophysical location, and type of cirrus. Dimensions of crystals generally increased as temperature increased. Columns and bullets had larger dimensions (i.e., W') of the minor axis (i.e., a axis) for a given dimension (i.e., D' or L') of the major axis (i.e., c axis), and thus smaller AR, as T increased, whereas this trend did not occur for plate crystals. The average number of branches in bullet rosettes was 5.50±1.35 during three campaigns and 6.32±1.34 (5.46±1.34; 4.95±1.01) during TWP-ICE (SPARTICUS; ISDAC). The AR of bullets increased with the number of branches in bullet rosettes. Most dimensions of crystals and ARs of columnar crystals measured during SPARTICUS were larger than those measured during TWP-ICE and ISDAC at ?67 T T L–W relationships of columns derived using current data exhibited a strong dependence on temperature; similar relationship determined in previous studies were within the range of the current data.« less

  13. Ice Growth Measurements from Image Data to Support Ice Crystal and Mixed-Phase Accretion Testing

    NASA Technical Reports Server (NTRS)

    Struk, Peter M.; Lynch, Christopher J.

    2012-01-01

    This paper describes the imaging techniques as well as the analysis methods used to measure the ice thickness and growth rate in support of ice-crystal icing tests performed at the National Research Council of Canada (NRC) Research Altitude Test Facility (RATFac). A detailed description of the camera setup, which involves both still and video cameras, as well as the analysis methods using the NASA Spotlight software, are presented. Two cases, one from two different test entries, showing significant ice growth are analyzed in detail describing the ice thickness and growth rate which is generally linear. Estimates of the bias uncertainty are presented for all measurements. Finally some of the challenges related to the imaging and analysis methods are discussed as well as methods used to overcome them.

  14. Light scattering by hexagonal ice crystals: solutions by a

    E-print Network

    Liou, K. N.

    Light scattering by hexagonal ice crystals: solutions by a ray-by-ray integration algorithm Ping for the solution of light scattering by nonspherical dielectric particles. The principles of geometric optics are applied to solve the internal electric field within the scattering particles (near field

  15. Ice nucleation: elemental identification of particles in snow crystals.

    PubMed

    Parungo, F P; Pueschel, R F

    1973-06-01

    A scanning field-emission electron microscope combined with an x-ray analyzer is used to locate the ice nucleus within a three-dimensional image of a snow crystal and determine the chemical composition of the nucleus. This makes it possible to better understand the effect of nuclei in cloud seeding. PMID:17806581

  16. The scavenging of high altitude aerosol by small ice crystals

    NASA Astrophysics Data System (ADS)

    Andrew Bell, D.; Saunders, Clive P. R.

    There have been several global models developed for the theoretical investigation of the removal of high altitude aerosol from the atmosphere, following concern about the injection of particulate material by nuclear explosions and volcanic events. These models lack a knowledge of the scavenging efficiencies of the small ice crystals associated with cirus clouds and storm ice anvils. These are the only hydrometers that could remove the injected particles. In the past there have been a number of practical studies into the scavenging efficiencies of large ice crystaks and snowflakes. A comparison of the extrapolated results of these findings and the theoretical models of Martin et al. (1980, Pure appl. Phys.188, 1109-1129, J. atmos. Sci.37, 1628-1638) for the small crystal situation has been made. It was found that in general the extrapolated results gave efficiencies that were significantly higher than the predicted value. This difference was found to be enhanced as the crystal diameter decreased. Experiments used small ice plates grown at ˜-18.5°C in a cloud chamber, which were then permitted to fall through a dense aerosol cloud, to provide the first direct measurements of the scavenging efficiencies of this small crystals under cloud conditions. Initial results are presented for mono-disperse NaCl aerosol particles of size 4-6 ?m.

  17. Investigations of electromagnetic scattering by columnar ice crystals

    NASA Technical Reports Server (NTRS)

    Weil, H.; Senior, T. B. A.

    1976-01-01

    An integral equation approach was developed to determine the scattering and absorption of electromagnetic radiation by thin walled cylinders of arbitrary cross-section and refractive index. Based on this method, extensive numerical data was presented at infrared wavelengths for hollow hexagonal cross section cylinders which simulate columnar sheath ice crystals.

  18. Ice Has Structure: H2O

    NSDL National Science Digital Library

    This is a lesson about water and water-ice. Learners will explore the molecular geometry and mechanics of ice. They will create a model of H2O, investigate its molecular structure and its consistent shape. Faraday's experiment is used as background. Activities include small group miming, speaking, drawing, and/or writing. This is lesson 2 of 12 in the unit, Exploring Ice in the Solar System.

  19. Light scattering by complex ice-analogue crystals

    NASA Astrophysics Data System (ADS)

    Ulanowski, Zbigniew; Hesse, Evelyn; Kaye, Paul H.; Baran, Anthony J.

    2006-07-01

    Angle-dependent light-scattering measurements on single ice analogues crystals are described. Phase functions and degree of linear polarization are measured for electrodynamically levitated crystals. A procedure for randomizing particle orientation during levitation is demonstrated. The dependence of scattering on the shape, complexity and surface roughness of the crystals is examined. The phase functions from complex crystals with smooth surfaces show little dependence on shape. There is close agreement between the measured functions and the analytic phase function for ice clouds. However, rosettes with rough surfaces have qualitatively different phase functions, with raised side and back scattering. The asymmetry parameter is typically about 0.8±0.04 and 0.63±0.05 for smooth and rough crystals, respectively. The 22° halo peak is present for smooth rosettes and aggregates but absent for rough rosettes. Two-dimensional scattering patterns from several crystals in fixed orientations are also shown. The results suggest that it may be possible to use such patterns to discriminate not only between crystals of different shape but also to obtain some information on surface properties.

  20. Ice crystal growth in a dynamic thermal diffusion chamber

    NASA Technical Reports Server (NTRS)

    Keller, V. W.

    1980-01-01

    Ice crystals were grown in a supersaturated environment produced by a dynamic thermal diffusion chamber, which employed two horizontal plates separated by a distance of 2.5 cm. Air was circulated between and along the 1.2 m length of the plates past ice crystals which nucleated and grew from a fiber suspended vertically between the two plates. A zoom stereo microscope with a magnification which ranged from 3X to 80X and both 35 mm still photographs and 16 mm time lapse cine films taken through the microscope were used to study the variation of the shape and linear growth rate of ice crystals as a function of the ambient temperature, the ambient supersaturation, and the forced ventilation velocity. The ambient growth conditions were varied over the range of temperature 0 to -40 C, over the range of supersaturation 4% to 50% with respect to ice, and over the range of forced ventilation velocities 0 cm/s to 20 cm/s.

  1. Laboratory Investigation of Direct Measurement of Ice Water Content, Ice Surface Area, and Effective Radius of Ice Crystals Using a Laser-Diffraction Instrument

    NASA Technical Reports Server (NTRS)

    Gerber, H.; DeMott, P. J.; Rogers, D. C.

    1995-01-01

    The aircraft microphysics probe, PVM-100A, was tested in the Colorado State University dynamic cloud chamber to establish its ability to measure ice water content (IWC), PSA, and Re in ice clouds. Its response was compared to other means of measuring those ice-cloud parameters that included using FSSP-100 and 230-X 1-D optical probes for ice-crystal concentrations, a film-loop microscope for ice-crystal habits and dimensions, and an in-situ microscope for determining ice-crystal orientation. Intercomparisons were made in ice clouds containing ice crystals ranging in size from about 10 microns to 150 microns diameter, and ice crystals with plate, columnar, dendritic, and spherical shapes. It was not possible to determine conclusively that the PVM accurately measures IWC, PSA, and Re of ice crystals, because heat from the PVM evaporated in part the crystals in its vicinity in the chamber thus affecting its measurements. Similarities in the operating principle of the FSSP and PVM, and a comparison between Re measured by both instruments, suggest, however, that the PVM can make those measurements. The resolution limit of the PVM for IWC measurements was found to be on the order of 0.001 g/cubic m. Algorithms for correcting IWC measured by FSSP and PVM were developed.

  2. Structural properties of impact ices accreted on aircraft structures

    NASA Technical Reports Server (NTRS)

    Scavuzzo, R. J.; Chu, M. L.

    1987-01-01

    The structural properties of ice accretions formed on aircraft surfaces are studied. The overall objectives are to measure basic structural properties of impact ices and to develop finite element analytical procedures for use in the design of all deicing systems. The Icing Research Tunnel (IRT) was used to produce simulated natural ice accretion over a wide range of icing conditions. Two different test apparatus were used to measure each of the three basic mechanical properties: tensile, shear, and peeling. Data was obtained on both adhesive shear strength of impact ices and peeling forces for various icing conditions. The influences of various icing parameters such as tunnel air temperature and velocity, icing cloud drop size, material substrate, surface temperature at ice/material interface, and ice thickness were studied. A finite element analysis of the shear test apparatus was developed in order to gain more insight in the evaluation of the test data. A comparison with other investigators was made. The result shows that the adhesive shear strength of impact ice typically varies between 40 and 50 psi, with peak strength reaching 120 psi and is not dependent on the kind of substrate used, the thickness of accreted ice, and tunnel temperature below 4 C.

  3. Dimensions and aspect ratios of natural ice crystals

    DOE PAGESBeta

    Um, J.; McFarquhar, G. M.; Hong, Y. P.; Lee, S.-S.; Jung, C. H.; Lawson, R. P.; Mo, Q.

    2015-01-01

    During the 2006 Tropical Warm Pool International Cloud Experiment (TWP-ICE) in the tropics, the 2008 Indirect and Semi-Direct Aerosol Campaign (ISDAC) in the Arctic, and the 2010 Small PARTicles In CirrUS (SPARTICUS) campaign at mid-latitudes, high-resolution images of ice crystals were recorded by a Cloud Particle Imager at temperatures (T) between ?87 and 0 °C. The projected maximum dimension (D'), length (L'), and width (W') of pristine columns, plates, and component bullets of bullet rosettes were measured using newly developed software, the Ice Crystal Ruler. The number of bullets in each bullet rosette was also measured. Column crystals were furthermore »distinguished as either horizontally oriented columns or columns with other orientations to eliminate any orientation effect on the measured dimensions. The dimensions and aspect ratios (AR, the dimension of the major axis divided by the dimension of the minor axis) of crystals were determined as functions of temperature, geophysical location, and type of cirrus. Dimensions of crystals generally increased with temperature. Columns and bullets had larger dimensions (i.e., W') of the minor axis (i.e., a axis) for a given dimension (i.e., D' orL') of the major axis (i.e., c axis), and thus smaller AR, as T increased, whereas this trend did not occur for plate crystals. The average number of branches in bullet rosettes was 5.50 ± 1.35 during three campaigns and 6.32 ± 1.34 (5.46 ± 1.34; 4.95 ± 1.01) during TWP-ICE (SPARTICUS; ISDAC). The AR of bullets increased with the number of branches in bullet rosettes. Most dimensions of crystals and ARs of columnar crystals measured during SPARTICUS were larger than those measured during TWP-ICE and ISDAC at ?67 L–W relationships of columns derived using current data exhibited a strong dependence on temperature; similar relationships determined in previous studies were within the range of the current data.« less

  4. Structural-optical relationships in first-year sea ice

    NASA Astrophysics Data System (ADS)

    Light, Bonnie

    2000-12-01

    The optical properties of sea ice are governed by the distribution of brine and gas inclusions, and precipitated salt crystals within the ice. Laboratory experiments designed to understand structural-optical relationships and their dependence on temperature in first-year sea ice were carried out. Detailed observations of the microstructure of isothermal samples of natural sea ice were obtained for temperatures between -33 and -2°C. Changes in apparent optical properties of cylindrical samples cut from the same ice core were monitored simultaneously. A cylindrical Monte Carlo radiative transfer model was developed to infer inherent optical properties from the radiance data. Experimental results were used to develop and test a structural-optical model necessary for detailed radiative transfer modeling in sea ice. Microstructure observations were initially carried out at -15°C to obtain inclusion size distributions. Brine pocket dimensions were found to range from 0.01 mm to 10 mm, with number densities averaging about 30 mm-3. Observed vapor bubbles had radii less than 0.2 mm and number densities approximately 1 mm-3. Both these estimates are an order of magnitude larger than number densities previously reported. Results indicate that structural-optical relationships in sea ice can be described by three regimes. At temperatures below -23°C, optical properties change dramatically, and are most affected by the precipitation of hydrohalite. At temperatures between -23 and -8°C, they remain fairly constant where effects from changes in the mass of precipitated mirabilite crystals are offset by changes in the size of brine inclusions. At temperatures between -8 and -2°C, only small changes in the optical properties of the ice were observed, despite large observed increases in the cross-sectional area of the inclusions. This was discovered to be related to a significant increase in bulk asymmetry parameter resulting from a decrease in the refractive index of brine. We expect this general pattern will be found in most types of sea ice, regardless of the exact distribution of inclusions. These results suggest that it is possible to develop simple parameterizations of radiative transfer in sea ice appropriate for incorporation into large-scale climate models and GCMs.

  5. Adsorption of alpha-helical antifreeze peptides on specific ice crystal surface planes.

    PubMed Central

    Knight, C A; Cheng, C C; DeVries, A L

    1991-01-01

    The noncolligative peptide and glycopeptide antifreezes found in some cold-water fish act by binding to the ice surface and preventing crystal growth, not by altering the equilibrium freezing point of the water. A simple crystal growth and etching technique allows determination of the crystallographic planes where the binding occurs. In the case of elongated molecules, such as the alpha-helical peptides in this report, it also allows a deduction of the molecular alignment on the ice surface. The structurally similar antifreeze peptides from winter flounder (Pseudopleuronectes americanus) and Alaskan plaice (Pleuronectes quadritaberulatus) adsorb onto the (2021) pyramidal planes of ice, whereas the sculpin (Myoxocephalus scorpius) peptide adsorbs on (2110), the secondary prism planes. All three are probably aligned along (0112). These antifreeze peptides have 11-amino acid sequence repeats ending with a polar residue, and each repeat constitutes a distance of 16.5 A along the helix, which nearly matches the 16.7 A repeat spacing along (0112) in ice. This structural match is undoubtedly important, but the mechanism of binding is not yet clear. The suggested mechanism of growth inhibition operates through the influence of local surface curvature upon melting point and results in complete inhibition of the crystal growth even though individual antifreeze molecules bind at only one interface orientation. Images FIGURE 2 PMID:2009357

  6. Structure of ices on satellites

    NASA Technical Reports Server (NTRS)

    Smoluchowski, R.; Mcwilliam, A.

    1984-01-01

    The pressure densification of ices, in combination with density changes induced by pore migration in a thermal gradient and the phase transitions of water due to meteoritic bombardment (into either high pressure polymorphs or an amorphous phase) create a complex situation, which is not easily evaluated in either satellites or cometary nuclei. Accordingly, the present findings concerning solar system satellites and comets cannot be rendered quantitative. In general, due to insolation, icy satellites may have slightly warmer surfaces than their interiors. If there are CO2 ice inclusions in satellite water ices, they would have diffused as vapor along pores toward the cold interiors or, if near the surface, would have evaporated. The presence of pores and amorphous ice in cometary nuclei has an important effect on their flare-up and the size of the comas and tails.

  7. Structure of ices on satellites

    NASA Astrophysics Data System (ADS)

    Smoluchowski, R.; McWilliam, A.

    1984-05-01

    The pressure densification of ices, in combination with density changes induced by pore migration in a thermal gradient and the phase transitions of water due to meteoritic bombardment (into either high pressure polymorphs or an amorphous phase) create a complex situation, which is not easily evaluated in either satellites or cometary nuclei. Accordingly, the present findings concerning solar system satellites and comets cannot be rendered quantitative. In general, due to insolation, icy satellites may have slightly warmer surfaces than their interiors. If there are CO2 ice inclusions in satellite water ices, they would have diffused as vapor along pores toward the cold interiors or, if near the surface, would have evaporated. The presence of pores and amorphous ice in cometary nuclei has an important effect on their flare-up and the size of the comas and tails.

  8. Quasi-liquid layers on ice crystal surfaces are made up of two different phases

    PubMed Central

    Sazaki, Gen; Zepeda, Salvador; Nakatsubo, Shunichi; Yokomine, Makoto; Furukawa, Yoshinori

    2012-01-01

    Ice plays crucially important roles in various phenomena because of its abundance on Earth. However, revealing the dynamic behavior of quasi-liquid layers (QLLs), which governs the surface properties of ice crystals at temperatures near the melting point, remains an experimental challenge. Here we show that two types of QLL phases appear that exhibit different morphologies and dynamics. We directly visualized the two types of QLLs on ice crystal surfaces by advanced optical microscopy, which can visualize the individual 0.37-nm-thick elementary steps on ice crystal surfaces. We found that they had different stabilities and different interactions with ice crystal surfaces. The two immiscible QLL phases appeared heterogeneously, moved around, and coalesced dynamically on ice crystal surfaces. This picture of surface melting is quite different from the conventional picture in which one QLL phase appears uniformly on ice crystal surfaces. PMID:22232653

  9. Components of ice nucleation structures of bacteria.

    PubMed Central

    Turner, M A; Arellano, F; Kozloff, L M

    1991-01-01

    Nonprotein components attached to the known protein product of the inaZ gene of Pseudomonas syringae have been identified and shown to be necessary for the most efficient ice nucleation of supercooled H2O. Previous studies have shown that cultures of Ina+ bacteria have cells with three major classes of ice-nucleating structures with readily differentiated activities. Further, some cells in the culture have nucleating activities intermediate between those of the different classes and presumably have structures that are biosynthetic intermediates between those of the different classes. Since these structures cannot be readily isolated and analyzed, their components have been identified by the use of specific enzymes or chemical probes, by direct incorporation of labeled precursors, and by stimulation of the formation of specific classes of freezing structures by selective additions to the growth medium. From these preliminary studies it appears that the most active ice nucleation structure (class A) contains the ice nucleation protein linked to phosphatidylinositol and mannose, probably as a complex mannan, and possibly glucosamine. These nonprotein components are characteristic of those used to anchor external proteins to cell membranes of eucaryotic cells and suggest that a similar but not identical anchoring mechanism is required for efficient ice nucleation structure. The class B structure has been found to contain protein presumably linked to the mannan and glucosamine moieties but definitely not to the phosphatidylinositol. The class C structure, which has the poorest ice nucleation activity, appears to be the ice nucleation protein linked to a few mannose residues and to be partially imbedded in the outer cell membrane. Images FIG. 1 FIG. 2 FIG. 5 FIG. 9 FIG. 15 FIG. 16 PMID:1917876

  10. The Structural Properties of Vapor Deposited Water Ice and Astrophysical Implications

    NASA Technical Reports Server (NTRS)

    Jenniskens, P.; Blake, D. F.; Chang, Sherwood (Technical Monitor)

    1996-01-01

    Films of vapor deposited water ice at low temperature (T<30 K) show a number of interesting structural changes during a gradual warmup. We would like to talk about the structure of the low temperature high density amorphous form of water ice, the process of crystallization, and some recent work on the morphological changes of water ice films at high temperature. The studies of the high density amorphous form are from in-situ electron microscopy as well as numerical simulations of molecular dynamics and have lead to new insights into the physical distinction between this high density amorphous form and the low density amorphous form. For the process of crystallization, we propose a model that describes the crystallization of water ice from the amorphous phase to cubic ice in terms of the nucleation of small domains in the ice. This model agrees well with the behavior of water ice in our electron microscopy studies and finds that pure water above the glass transition is a strong liquid. In more recent work, we have concentrated on temperatures above the crystallization temperature and we find interesting morphological changes related to the decrease in viscosity of the amorphous component in the cubic crystalline regime. Given enough time, we would like to put these results in an astrophysical context and discuss some observed features of the frost on interstellar grains and the bulk ice in comets.

  11. Observations of an Impurity-driven Hysteresis Behavior in Ice Crystal Growth at Low Pressure

    E-print Network

    Libbrecht, Kenneth G.

    Observations of an Impurity-driven Hysteresis Behavior in Ice Crystal Growth at Low Pressure Abstract. We describe observations of a novel hysteresis behavior in the growth of ice crystals under near the growth velocity vn normal to the surface of a crystal facet in terms of the Hertz-Knudsen formula vn

  12. Precision Measurements of Ice Crystal Growth Rates Kenneth G. Libbrecht1

    E-print Network

    Libbrecht, Kenneth G.

    Precision Measurements of Ice Crystal Growth Rates Kenneth G. Libbrecht1 Department of Physics precise measurements of the growth rates of the principal facets of ice crystals. Particular attention Introduction The growth of snow crystals from water vapor in air is governed by a number of factors, with vapor

  13. Effects of ice crystal habit on thermal infrared radiative properties and forcing of cirrus

    Microsoft Academic Search

    Manfred Wendisch; Ping Yang; Peter Pilewskie

    2007-01-01

    The impact of assumed ice crystal morphology on thermal infrared (IR) radiative properties of subtropical cirrus is quantified. In particular, the crystal-shape-dependent profiles of downwelling and upwelling thermal IR (broadband and spectral) irradiances and the radiative forcing of cirrus (at the top and bottom of the atmosphere) are investigated. For this purpose, airborne measurements of ice crystal size distribution (in

  14. Ice-Crystallization Kinetics during Fuel-Cell Cold-Start

    NASA Astrophysics Data System (ADS)

    Dursch, Thomas James, Jr.

    Proton-exchange-membrane fuel cells (PEMFCs) show promise in automotive applications because of their high efficiency, high power density, and potentially low emissions. To be successful in automobiles, PEMFCs must permit rapid startup with minimal energy from subfreezing temperatures, known as cold-start. In a PEMFC, reduction of oxygen to water occurs in the cathode catalyst layer (CL). Under subfreezing conditions, water generated during startup solidifies and hinders access of gaseous oxygen to the catalytic sites in the cathode CL, severely inhibiting cell performance and potentially causing cell failure. Achieving cold-start is difficult in practice, due to potential flooding, sluggish reaction kinetics, durability loss, and rapid ice crystallization. Currently, however, few studies focus on the fundamentals of ice crystallization during cold-start. Elucidation of the mechanisms and kinetics of ice formation within PEMFC porous media is, therefore, critical to successful cell startup and high performance at low temperatures. First, an experimental method is presented for obtaining isothermal ice-crystallization kinetics in water-saturated gas-diffusion layers (GDLs). Ice formation is initially studied in the GDL because this layer retains a significant amount of product water during cold-start. Isothermal ice-crystallization and ice-nucleation rates are obtained in commercial Toray GDLs as functions of subcooling using differential scanning calorimetry (DSC). A nonlinear ice-crystallization rate expression is developed using Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory, in which the heat-transfer-limited growth rate is determined from the moving-boundary Stefan problem. Predicted ice-crystallization rates are in excellent agreement with experiment. A validated rate expression is thus available for predicting ice-crystallization kinetics in GDLs. Ice-crystallization kinetics is also considered under experimental settings similar to real PEMFC operating conditions where ice invariably forms non-isothermally. Non-isothermal ice-crystallization rates and ice-crystallization temperatures are obtained in water-saturated GDLs as a function of cooling rate. Our previously developed ice-crystallization rate expression is extended to non-isothermal crystallization to predict ice-crystallization kinetics at various cooling rates. For non-isothermal ice formation, we find that cooling rate has a negligible effect on the crystallization rate when crystallization times are much faster than the time to decrease the sample temperature by the subcooling. Therefore, a pseudo-isothermal method is proposed for non-isothermal crystallization kinetics using isothermal crystallization kinetics evaluated at the non-isothermal crystallization temperature. Catalyst layers also retain a significant amount of product water during cold-start. Accordingly, ice nucleation and growth in PEMFC CLs are investigated using isothermal DSC and compared to isothermal galvanostatic membrane-electrode assembly (MEA) cold-starts. Measured ice-crystallization and ice-nucleation rates follow expected trends from classical nucleation theory. Following our previous approach, a quantitative nonlinear ice-crystallization rate expression is developed from the JMAK framework. To validate ice-crystallization kinetics within PEMFCs, we further measure and predict MEA cell-failure time during isothermal galvanostatic cold-start. Using a simplified PEMFC isothermal cold-start continuum model, MEA cell-failure times predicted using the newly obtained rate expression are compared to that predicted using a traditional thermodynamics-based approach. From this comparison, conditions are identified under which including ice-crystallization kinetics is critical and to elucidate the impact of freezing kinetics on low-temperature PEMFC operation. During cold-start, the time for recovering cell performance strongly depends on the rate of melting residual ice by reactive heat generation. Non-isothermal ice melting in water-saturated GDLs is investigated using DSC with various he

  15. The Influence of Radiation on Ice Crystal Spectrum in the Upper Troposphere

    NASA Technical Reports Server (NTRS)

    Zeng, Xiping

    2008-01-01

    This theoretical study is carried out to investigate the effect of radiation on ice crystal spectrum in the upper troposphere. First, an explicit expression is obtained for the ice crystal growth rate that takes account of radiative and kinetic effects. Second, the expression is used to quantitatively analyze how radiation broadens the ice crystal spectrum and then reveal a new precipitation mechanism in the upper troposphere and the stratosphere. Third, the radiative effect is used to explain the subvisual clouds near the tropopause.

  16. A Flexible Parameterization for Shortwave Optical Properties of Ice Crystals

    NASA Technical Reports Server (NTRS)

    VanDiedenhoven, Bastiaan; Ackerman, Andrew S.; Cairns, Brian; Fridlind, Ann M.

    2014-01-01

    A parameterization is presented that provides extinction cross section sigma (sub e), single-scattering albedo omega, and asymmetry parameter (g) of ice crystals for any combination of volume, projected area, aspect ratio, and crystal distortion at any wavelength in the shortwave. Similar to previous parameterizations, the scheme makes use of geometric optics approximations and the observation that optical properties of complex, aggregated ice crystals can be well approximated by those of single hexagonal crystals with varying size, aspect ratio, and distortion levels. In the standard geometric optics implementation used here, sigma (sub e) is always twice the particle projected area. It is shown that omega is largely determined by the newly defined absorption size parameter and the particle aspect ratio. These dependences are parameterized using a combination of exponential, lognormal, and polynomial functions. The variation of (g) with aspect ratio and crystal distortion is parameterized for one reference wavelength using a combination of several polynomials. The dependences of g on refractive index and omega are investigated and factors are determined to scale the parameterized (g) to provide values appropriate for other wavelengths. The parameterization scheme consists of only 88 coefficients. The scheme is tested for a large variety of hexagonal crystals in several wavelength bands from 0.2 to 4 micron, revealing absolute differences with reference calculations of omega and (g) that are both generally below 0.015. Over a large variety of cloud conditions, the resulting root-mean-squared differences with reference calculations of cloud reflectance, transmittance, and absorptance are 1.4%, 1.1%, and 3.4%, respectively. Some practical applications of the parameterization in atmospheric models are highlighted.

  17. Are longitudinal ice-surface structures on the Antarctic Ice Sheet indicators of long-term ice-flow configuration?

    NASA Astrophysics Data System (ADS)

    Glasser, N. F.; Jennings, S. J. A.; Hambrey, M. J.; Hubbard, B.

    2014-07-01

    Continent-wide mapping of longitudinal ice-surface structures on the Antarctic Ice Sheet reveals that they originate in the interior of the ice sheet and are arranged in arborescent networks fed by multiple tributaries. Longitudinal ice-surface structures can be traced continuously down-ice for distances of up to 1200 km. They are co-located with fast-flowing glaciers and ice streams that are dominated by basal sliding rates above tens of m yr-1 and are strongly guided by subglacial topography. Longitudinal ice-surface structures dominate regions of converging flow, where ice flow is subject to non-coaxial strain and simple shear. Associating these structures with the AIS' surface velocity field reveals (i) ice residence times of ~ 2500 to 18 500 years, and (ii) undeformed flow-line sets for all major flow units analysed except the Kamb Ice Stream and the Institute and Möller Ice Stream areas. Although it is unclear how long it takes for these features to form and decay, we infer that the major ice-flow and ice-velocity configuration of the ice sheet may have remained largely unchanged for several thousand years, and possibly even since the end of the last glacial cycle. This conclusion has implications for our understanding of the long-term landscape evolution of Antarctica, including large-scale patterns of glacial erosion and deposition.

  18. Microphysical Ice Crystal Properties in Mid-Latitude Frontal Cirrus

    NASA Astrophysics Data System (ADS)

    Schlage, Romy; Jurkat, Tina; Voigt, Christiane; Minikin, Andreas; Weigel, Ralf; Molleker, Sergej; Klingebiel, Marcus; Borrmann, Stephan; Luebke, Anna; Krämer, Martina; Kaufmann, Stefan; Schäfler, Andreas

    2015-04-01

    Cirrus clouds modulate the climate by reflection of shortwave solar radiation and trapping of longwave terrestrial radiation. Their net radiative effect can be positive or negative depending on atmospheric and cloud parameters including ice crystal number density, size and shape. Latter microphysical ice crystal properties have been measured during the mid-latitude cirrus mission ML-CIRRUS with a set of cloud instruments on the new research aircraft HALO. The mission took place in March/April 2014 with 16 flights in cirrus formed above Europe and the Atlantic. The ice clouds were encountered at altitudes from 7 to 14 km in the typical mid-latitude temperature range. A focus of the mission was the detection of frontal cirrus linked to warm conveyor belts (WCBs). Within WCBs, water vapor is transported in the warm sector of an extra-tropical cyclone from the humid boundary layer to the upper troposphere. Cirrus cloud formation can be triggered in the WCB outflow region at moderate updraft velocities and additionally at low updrafts within the high pressure system linked to the WCB. Due to their frequent occurrence, WCBs represent a major source for regions of ice supersaturation and cirrus formation in the mid-latitudes. Here, we use data from the Cloud and Aerosol Spectrometer with detection for POLarization (CAS-POL) and the Cloud Combination Probe (CCP), combining a Cloud Droplet Probe (CDP) and a greyscale Cloud Imaging Probe (CIPgs) to investigate the ice crystal distribution in the size range from 0.5 µm to 1 mm. We derive microphysical cirrus properties in mid-latitude warm front cirrus. Further, we investigate their variability and their dependence on temperature and relative humidity. Finally, we compare the microphysical properties of these frontal cirrus to cirrus clouds that formed at low updrafts within high pressure systems or at high updraft velocities in lee waves. We quantify statistically significant differences in cirrus properties formed in these various meteorological regimes. Our studies of mid-latitude cirrus clouds help to better understand their radiative properties in order to assess their impact on climate.

  19. Photonic Crystal Laser Accelerator Structures

    SciTech Connect

    Cowan, Benjamin M

    2003-05-21

    Photonic crystals have great potential for use as laser-driven accelerator structures. A photonic crystal is a dielectric structure arranged in a periodic geometry. Like a crystalline solid with its electronic band structure, the modes of a photonic crystal lie in a set of allowed photonic bands. Similarly, it is possible for a photonic crystal to exhibit one or more photonic band gaps, with frequencies in the gap unable to propagate in the crystal. Thus photonic crystals can confine an optical mode in an all-dielectric structure, eliminating the need for metals and their characteristic losses at optical frequencies. We discuss several geometries of photonic crystal accelerator structures. Photonic crystal fibers (PCFs) are optical fibers which can confine a speed-of-light optical mode in vacuum. Planar structures, both two- and three-dimensional, can also confine such a mode, and have the additional advantage that they can be manufactured using common microfabrication techniques such as those used for integrated circuits. This allows for a variety of possible materials, so that dielectrics with desirable optical and radiation-hardness properties can be chosen. We discuss examples of simulated photonic crystal structures to demonstrate the scaling laws and trade-offs involved, and touch on potential fabrication processes.

  20. Crystal structure of propaquizafop

    PubMed Central

    Jeon, Youngeun; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho

    2014-01-01

    The title compound, C22H22ClN3O5 {systematic name: 2-(propan-2-yl­idene­amino­oxy)ethyl (R)-2-[4-(6-chloro­quin­oxalin-2-yl­oxy)phen­oxy]propionate}, is a herbicide. The asymmetric unit comprises two independent mol­ecules in which the dihedral angles between the phenyl ring and the quinoxaline ring plane are 75.93?(7) and 82.77?(8)°. The crystal structure features C—H?O, C—H?N, and C—H?Cl hydrogen bonds, as well as weak ?–? inter­actions [ring-centroid separation = 3.782?(2) and 3.5952?(19)?Å], resulting in a three-dimensional architecture. PMID:25553037

  1. Fluidized bed heat exchangers to prevent fouling in ice slurry systems and industrial crystallizers

    Microsoft Academic Search

    P. Pronk

    2006-01-01

    Ozon layer depletion and global warming by synthetic refrigerants forces refrigeration industries to switch over to natural but hazardous refrigerants like ammonia and hydrocarbons. A promising technology to safely use the latter refrigerants is the application of indirect refrigeration systems with ice slurry as heat transfer fluid. Ice slurry, a suspension of aqueous solution and small ice crystals, has a

  2. Laboratory studies on the uptake of aromatic hydrocarbons by ice crystals during vapor depositional crystal growth

    NASA Astrophysics Data System (ADS)

    Fries, Elke; Starokozhev, Elena; Haunold, Werner; Jaeschke, Wolfgang; Mitra, Subir K.; Borrmann, Stephan; Schmidt, Martin U.

    Uptake of aromatic hydrocarbons (AH) by ice crystals during vapor deposit growth was investigated in a walk-in cold chamber at temperatures of 242, 251, and 260 K, respectively. Ice crystals were grown from ambient air in the presence of gaseous AH namely: benzene (C 6H 6), toluene (methylbenzene, C 7H 8), the C 8H 10 isomers ethylbenzene, o-, m-, p-xylene (dimethylbenzenes), the C 9H 12 isomers n-propylbenzene, 4-ethyltoluene, 1,3,5-trimethylbenzene (1,3,5-TMB), 1,2,4-trimethylbenzene (1,2,4-TMB), 1,2,3-trimethylbenzene (1,2,3-TMB), and the C 10H 14 compound tert.-butylbenzene. Gas-phase concentrations calculated at 295 K were 10.3-20.8 ?g m -3. Uptake of AH was detected by analyzing vapor deposited ice with a very sensitive method composed of solid-phase micro-extraction (SPME), followed by gas chromatography/mass spectrometry (GC/MS). Ice crystal size was lower than 1 cm. At water vapor extents of 5.8, 6.0 and 8.1 g m -3, ice crystal shape changed with decreasing temperatures from a column at a temperature of 260 K, to a plate at 251 K, and to a dendrite at 242 K. Experimentally observed ice growth rates were between 3.3 and 13.3×10 -3 g s -1 m -2 and decreased at lower temperatures and lower value of water vapor concentration. Predicted growth rates were mostly slightly higher. Benzene, toluene, ethylbenzene, and xylenes (BTEX) were not detected in ice above their detection limits (DLs) of 25 pg g ice-1 (toluene, ethylbenzene, xylenes) and 125 pg g ice-1 (benzene) over the entire temperature range. Median concentrations of n-propylbenzene, 4-ethyltoluene, 1,3,5-TMB, tert.-butylbenzene, 1,2,4-TMB, and 1,2,3-TMB were between 4 and 176 pg g ice-1 at gas concentrations of 10.3-10.7 ?g m -3 calculated at 295 K. Uptake coefficients ( K) defined as the product of concentration of AH in ice and density of ice related to the product of their concentration in the gas phase and ice mass varied between 0.40 and 10.23. K increased with decreasing temperatures. Values of Gibbs energy (? G) were between -4.5 and 2.4 kJ mol -1 and decreased as temperatures were lowered. From the uptake experiments, the uptake enthalpy (? H) could be determined between -70.6 and -33.9 kJ mol -1. The uptake entropy (? S) was between -281.3 and -126.8 J mol -1 K -1. Values of ? H and ? S were rather similar for 4-ethlytoluene, 1,3,5-TMB and tert.-butylbenzene, whereas 1,2,3-TMB showed much higher values.

  3. Structure and energetics of extended defects in ice Ih

    NASA Astrophysics Data System (ADS)

    Silva Junior, Domingos L.; de Koning, Maurice

    2012-01-01

    We consider the molecular structure and energetics of extended defects in proton-disordered hexagonal ice Ih. Using plane-wave density functional theory (DFT) calculations, we compute the energetics of stacking faults and determine the structure of the 30? and 90? partial dislocations on the basal plane. Consistent with experimental data, the formation energies of all fully reconstructed stacking faults are found to be very low. This is consistent with the idea that basal-plane glide dislocations in ice Ih are dissociated into partial dislocations separated by an area of stacking fault. For both types of partial dislocation we find a strong tendency toward core reconstruction through pairwise hydrogen-bond reformation. In the case of the 30? dislocation, the pairwise hydrogen-bond formation leads to a period-doubling core structure equivalent to that seen in zinc-blende semiconductor crystals. For the 90? partial we consider two possible core reconstructions, one in which the periodicity of the structure along the core remains unaltered and another in which it is doubled. The latter is preferred, although the energy difference between both is rather small, so that a coexistence of both reconstructions appears plausible. Our results imply that a mobility theory for dislocations on the basal plane in ice Ih should be based on the idea of reconstructed partial dislocations.

  4. An uncoupled multiphase approach towards modeling ice crystals in jet engines

    Microsoft Academic Search

    Mohamed Shezad Nilamdeen

    2010-01-01

    A recent series of high altitude turbofan engine malfunctions, characterized by flameout and sudden power losses have been reported in recent years. The source of these incidents has been hypothesized to be due to the presence of ice crystals at high altitudes. Ice crystals have been shown to have ballistic trajectories and consequently enter the core engine flow, without getting

  5. Polarized light scattering by hexagonal ice crystals: theory Qiming Cai and Kuo-Nan Liou

    E-print Network

    Liou, K. N.

    Polarized light scattering by hexagonal ice crystals: theory Qiming Cai and Kuo-Nan Liou on light scattering by nonspherical ice crystals have been limited to unpolarized cases1-3 or cases A scattering model involving complete polarization information for arbitrarily oriented hexagonal columns

  6. Simulation of the ice-structure interaction under the parabolic strength criterion for ice

    SciTech Connect

    Matskevitch, D.G. [VTT Building Technology, Espoo (Finland)

    1995-12-31

    The parabolic yield function proposed by Ralston (1977) for the description of ice strength under multiaxial loading has been applied many times for ice load evaluation within the plasticity limit theorems. Therefore, this criterion seems to be well developed in the sense that dependencies of the principal strength parameters on temperature, salinity, strain-rate and so on have been studied relatively well. On the other hand, it was applied for computer-based simulation only once. The existing computer-based model, ``shelf-M``, which originally incorporated the Mohr-Coulomb criterion as a yield function for ice was modified. At present, either parabolic yield function or the Mohr-Coulomb criterion can be used to simulate ice fracture against wide offshore structures due to the horizontal motion of an ice field. A series of numerical experiments with wide vertical-faced structures of various cross-sectional forms were carried out for 15 sets of ice strength parameters described in the literature. Three ice-structure interaction scenarios were studied within this research work: structure frozen-in to an ice cover (stiff boundary), structure surrounded by ice field but with no adfreezing bond between the ice and structure surface (free boundary), and structure penetrating an ice sheet making a slot or cut in the ice cover behind itself. The results of these experiments are analyzed and discussed in the paper.

  7. Quantifying sensitivities of ice crystal number and sources of ice crystal number variability in CAM 5.1 using the adjoint of a physically based cirrus formation parameterization

    NASA Astrophysics Data System (ADS)

    Sheyko, B. A.; Sullivan, S. C.; Morales, R.; Capps, S. L.; Barahona, D.; Shi, X.; Liu, X.; Nenes, A.

    2015-04-01

    We present the adjoint of a cirrus formation parameterization that computes the sensitivity of ice crystal number concentration to updraft velocity, aerosol, and ice deposition coefficient. The adjoint is driven by simulations from the National Center for Atmospheric Research Community Atmosphere Model version 5.1 CAM 5.1 to understand the sensitivity of formed ice crystal number concentration to 13 variables and quantify which contribute to its variability. Sensitivities of formed ice crystal number concentration to updraft velocity, sulfate number, and is sufficient but sulfate number concentration is low, indicating a sulfate-limited regime. Outside of the tropics, competition between homogeneous and heterogeneous nucleation may shift annually averaged sensitivities to higher magnitudes, when infrequent strong updrafts shift crystal production away from purely heterogeneous nucleation. Outside the tropics, updraft velocity is responsible for approximately 52.70% of the ice crystal number variability. In the tropics, sulfate number concentration and updraft jointly control variability in formed crystal number concentration. Insoluble aerosol species play a secondary, but still important, role in influencing the variability in crystal concentrations, with coarse-mode dust being the largest contributor at nearly 50% in certain regions. On a global scale, more than 95% of the temporal variability in crystal number concentration can be described by temperature, updraft velocity, sulfate number, and coarse-mode dust number concentration.

  8. Microfluidic experiments reveal that antifreeze proteins bound to ice crystals suffice to prevent their growth

    PubMed Central

    Celik, Yeliz; Drori, Ran; Pertaya-Braun, Natalya; Altan, Aysun; Barton, Tyler; Bar-Dolev, Maya; Groisman, Alex; Davies, Peter L.; Braslavsky, Ido

    2013-01-01

    Antifreeze proteins (AFPs) are a subset of ice-binding proteins that control ice crystal growth. They have potential for the cryopreservation of cells, tissues, and organs, as well as for production and storage of food and protection of crops from frost. However, the detailed mechanism of action of AFPs is still unclear. Specifically, there is controversy regarding reversibility of binding of AFPs to crystal surfaces. The experimentally observed dependence of activity of AFPs on their concentration in solution appears to indicate that the binding is reversible. Here, by a series of experiments in temperature-controlled microfluidic devices, where the medium surrounding ice crystals can be exchanged, we show that the binding of hyperactive Tenebrio molitor AFP to ice crystals is practically irreversible and that surface-bound AFPs are sufficient to inhibit ice crystal growth even in solutions depleted of AFPs. These findings rule out theories of AFP activity relying on the presence of unbound protein molecules. PMID:23300286

  9. Ice/hydrohalite crystallization structures in sub-eutectic freezing experiments in the system NaCl-H20 and possible implications for the properties of frozen brines in Europa: A preliminary report

    NASA Astrophysics Data System (ADS)

    Rieck, K.; Kirby, S. H.; Stern, L. A.

    2005-12-01

    Sulfates are likely to be the most abundant solutes in the subsurface Europan liquid ocean. NaCl may also be a significant component of such liquids based on the compositions of stony meteorites like those thought to be among the source materials for the silicates in Europa's interior. The system NaCl-H20 exhibits a eutectic at -20.8°C and 23.3 weight percent NaCl between ice Ih and hydrohalite (NaCl.2H20). This low eutectic temperature compared to Mg and Na sulfate hydrate/ice eutectics indicates that hydrohalite should be among the last salts to crystallize in brine upwellings along rifts and other places where resurfacing by melt extrusion occurs on Europa. We conducted a suite of freezing experiments on NaCl brines with 20.3, 23.3, and 26.6 (saturated) weight percent NaCl by holding these liquids at a few degrees below the eutectic temperature. These runs produced ice-rich, eutectic and hydrohalite-rich aggregates of both phases, respectively, as confirmed by cryogenic x-ray diffraction and x-ray fluorescence spectroscopy. Based on direct observations of crystals forming at the tops and bottoms of the sample chambers and on refractive index measurements of subsequently melted sample material, marked fractional crystallization and segregation by density of ice, hydrohalite, and residual liquids occurred in the 20.3 and 26.6% samples and less so in for the eutectic composition. Crystallization of very fine grained eutectic intergrowths was recognized in cryogenic SEM images of all these samples and they were especially prominent in samples frozen from saturated brine. These samples were very difficult to cleave compared to pure polycrystalline ice, and hence are likely to have high fracture toughness. Direct measurements of this property and also the effects of partial melting on ductile flow rates are planned on such samples. Refracturing of such regions of fine eutectoid ice/hydrohalite intergrowths is likely to be inhibited in refrozen rifts compared to more ice-rich regions on Europa.

  10. Numerical Comparison of Two Ice Crystal Formation Mechanisms on Snowfall Enhancement from Ground-Based Aerosol Generators

    Microsoft Academic Search

    Zhidong Li; R. L. Pitter

    1997-01-01

    Two mechanisms of ice crystal formation, contact freezing and very rapid condensation freezing, were applied to numerical simulations of ground-based seeding with the Guide Model, an orographic cloud model, to study whether different mechanisms of ice crystal formation substantially affect precipitation patterns and intensities. Although the numerical model has limitations, it was expected to indicate how different ice crystal formation

  11. Modeling of Commercial Turbofan Engine With Ice Crystal Ingestion: Follow-On

    NASA Technical Reports Server (NTRS)

    Jorgenson, Philip C. E.; Veres, Joseph P.; Coennen, Ryan

    2014-01-01

    The occurrence of ice accretion within commercial high bypass aircraft turbine engines has been reported under certain atmospheric conditions. Engine anomalies have taken place at high altitudes that have been attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was degraded engine performance, and one or more of the following: loss of thrust control (roll back), compressor surge or stall, and flameout of the combustor. As ice crystals are ingested into the fan and low pressure compression system, the increase in air temperature causes a portion of the ice crystals to melt. It is hypothesized that this allows the ice-water mixture to cover the metal surfaces of the compressor stationary components which leads to ice accretion through evaporative cooling. Ice accretion causes a blockage which subsequently results in the deterioration in performance of the compressor and engine. The focus of this research is to apply an engine icing computational tool to simulate the flow through a turbofan engine and assess the risk of ice accretion. The tool is comprised of an engine system thermodynamic cycle code, a compressor flow analysis code, and an ice particle melt code that has the capability of determining the rate of sublimation, melting, and evaporation through the compressor flow path, without modeling the actual ice accretion. A commercial turbofan engine which has previously experienced icing events during operation in a high altitude ice crystal environment has been tested in the Propulsion Systems Laboratory (PSL) altitude test facility at NASA Glenn Research Center. The PSL has the capability to produce a continuous ice cloud which is ingested by the engine during operation over a range of altitude conditions. The PSL test results confirmed that there was ice accretion in the engine due to ice crystal ingestion, at the same simulated altitude operating conditions as experienced previously in flight. The computational tool was utilized to help guide a portion of the PSL testing, and was used to predict ice accretion could also occur at significantly lower altitudes. The predictions were qualitatively verified by subsequent testing of the engine in the PSL. In a previous study, analysis of select PSL test data points helped to calibrate the engine icing computational tool to assess the risk of ice accretion. This current study is a continuation of that data analysis effort. The study focused on tracking the variations in wet bulb temperature and ice particle melt ratio through the engine core flow path. The results from this study have identified trends, while also identifying gaps in understanding as to how the local wet bulb temperature and melt ratio affects the risk of ice accretion and subsequent engine behavior.

  12. Ice breaking in GPCR structural biology

    PubMed Central

    Zhao, Qiang; Wu, Bei-li

    2012-01-01

    G-protein-coupled receptors (GPCRs) are one of the most challenging targets in structural biology. To successfully solve a high-resolution GPCR structure, several experimental obstacles must be overcome, including expression, extraction, purification, and crystallization. As a result, there are only a handful of unique structures reported from this protein superfamily, which consists of over 800 members. In the past few years, however, there has been an increase in the amount of solved GPCR structures, and a few high-impact structures have been determined: the peptide receptor CXCR4, the agonist bound receptors, and the GPCR-G protein complex. The dramatic progress in GPCR structural studies is not due to the development of any single technique, but a combination of new techniques, new tools and new concepts. Here, we summarize the progress made for GPCR expression, purification, and crystallization, and we highlight the technical advances that will facilitate the future determination of GPCR structures. PMID:22286917

  13. Ikaite crystal distribution in Arctic winter sea ice and implications for CO2 system dynamics

    NASA Astrophysics Data System (ADS)

    Rysgaard, S.; Søgaard, D. H.; Cooper, M.; Pu?ko, M.; Lennert, K.; Papakyriakou, T. N.; Wang, F.; Geilfus, N. X.; Glud, R. N.; Ehn, J.; McGinnnis, D. F.; Attard, K.; Sievers, J.; Deming, J. W.; Barber, D.

    2012-12-01

    The precipitation of ikaite (CaCO3·6H2O) in polar sea ice is critical to the efficiency of the sea ice-driven carbon pump and potentially important to the global carbon cycle, yet the spatial and temporal occurrence of ikaite within the ice is poorly known. We report unique observations of ikaite in unmelted ice and vertical profiles of ikaite abundance and concentration in sea ice for the crucial season of winter. Ice was examined from two locations: a 1 m thick land-fast ice site and a 0.3 m thick polynya site, both in the Young Sound area (74° N, 20° W) of NE Greenland. Ikaite crystals, ranging in size from a few µm to 700 µm were observed to concentrate in the interstices between the ice platelets in both granular and columnar sea ice. In vertical sea-ice profiles from both locations, ikaite concentration determined from image analysis, decreased with depth from surfaceice values of 700-900 µmol kg-1 ice (~ 25 × 106 crystals kg-1) to bottom-layer values of 100-200 µmol kg-1 ice (1-7 × 106 kg-1), all of which are much higher (4-10 times) than those reported in the few previous studies. Direct measurements of total alkalinity (TA) in surface layers fell within the same range as ikaite concentration whereas TA concentrations in bottom layers were twice as high. This depth-related discrepancy suggests interior ice processes where ikaite crystals form in surface sea ice layers and partly dissolved in bottom layers. From these findings and model calculations we relate sea ice formation and melt to observed pCO2 conditions in polar surface waters, and hence, the air-sea CO2 flux.

  14. A 4-D dataset for validation of crystal growth in a complex three-phase material, ice cream

    NASA Astrophysics Data System (ADS)

    Rockett, P.; Karagadde, S.; Guo, E.; Bent, J.; Hazekamp, J.; Kingsley, M.; Vila-Comamala, J.; Lee, P. D.

    2015-06-01

    Four dimensional (4D, or 3D plus time) X-ray tomographic imaging of phase changes in materials is quickly becoming an accepted tool for quantifying the development of microstructures to both inform and validate models. However, most of the systems studied have been relatively simple binary compositions with only two phases. In this study we present a quantitative dataset of the phase evolution in a complex three-phase material, ice cream. The microstructure of ice cream is an important parameter in terms of sensorial perception, and therefore quantification and modelling of the evolution of the microstructure with time and temperature is key to understanding its fabrication and storage. The microstructure consists of three phases, air cells, ice crystals, and unfrozen matrix. We perform in situ synchrotron X-ray imaging of ice cream samples using in-line phase contrast tomography, housed within a purpose built cold-stage (-40 to +20oC) with finely controlled variation in specimen temperature. The size and distribution of ice crystals and air cells during programmed temperature cycling are determined using 3D quantification. The microstructural evolution of three-phase materials has many other important applications ranging from biological to structural and functional material, hence this dataset can act as a validation case for numerical investigations on faceted and non-faceted crystal growth in a range of materials.

  15. Cloud Ice Crystal Orientation Inferred from Global Precipitation Measurement (GPM) Microwave Imager

    NASA Astrophysics Data System (ADS)

    Gong, J.; Wu, D. L.; Evans, K. F.; Kim, K. M.

    2014-12-01

    Ice crystal orientation can produce significantly different scattering in vertically (V) and horizontally (H) polarized microwave radiances and affect the accuracy of cloud ice measurement. Designed to observe the precipitable-sized particles, GPM Microwave Imager (GMI) is used in this study to infer ice crystal orientation inside ice clouds. By identifying ice cloud scenes using the 183.3±3 GHz channel, we compare the 89 and 166 GHz radiances for their V-H differences. Ice cloud crystals are found highly polarized with V-H > 0 throughout the tropics and the mid-latitude jet regions. The V-H difference can be as large as 10% (5%) of the mean radiance at 166 GHz (89 GHz). The largest values generally occur over convective outflows, but decreasing in the vicinity of deep convective cores and remote thin cirrus regions. The negative V-H values prominently happen in the equator side of the winter hemisphere storm track regions. A polarized radiative transfer model is employed to interpret the observed polarization. Simulations with systematically oriented non-spherical ice particles can reproduce the observed V-H differences, while spherical or randomly oriented non-spherical particles cannot. This finding suggests that accurate cloud ice retrievals must take into account ice crystal orientation. The observed V-H relationship with cloud regimes may relate with vertical velocity, in-cloud turbulence, lightning, and other physical processes, which will be briefly discussed in this presentation.

  16. Effects of pre-existing ice crystals on cirrus clouds and comparison between different ice nucleation parameterizations with the Community Atmosphere Model (CAM5)

    NASA Astrophysics Data System (ADS)

    Shi, X.; Liu, X.; Zhang, K.

    2015-02-01

    In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmosphere Model version 5.3 (CAM5.3), the effects of pre-existing ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of the cirrus cloud rather than in the whole area of the cirrus cloud. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The pre-existing ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of ~10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably. Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Kärcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and pre-existing ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24 × 106 m-2) is less than that from the LP (8.46 × 106 m-2) and BN (5.62 × 106 m-2) parameterizations. As a result, the experiment using the KL parameterization predicts a much smaller anthropogenic aerosol long-wave indirect forcing (0.24 W m-2) than that using the LP (0.46 W m-2) and BN (0.39 W m-2) parameterizations.

  17. Hydration of the lower stratosphere by ice crystal geysers over land convective systems

    NASA Astrophysics Data System (ADS)

    Khaykin, S.; Pommereau, J.-P.; Korshunov, L.; Yushkov, V.; Nielsen, J.; Larsen, N.; Christensen, T.; Garnier, A.; Lukyanov, A.; Williams, E.

    2008-08-01

    The possible impact of deep convective overshooting over land has been explored by six simultaneous soundings of water vapour, particles and ozone in the lower stratosphere next to MesoScale Convective Systems (MCSs) during the monsoon season over West Africa in Niamey, Niger in August 2006. The water vapour measurements were carried out using a fast response FLASH-B Lyman-alpha hygrometer. The high vertical resolution observations of this instrument show the presence of enhanced water vapour layers between the tropopause at 370 K and the 450 K level. Most of these moist layers are shown connected with overshooting events occurring upwind as identified from satellite IR images, over which the air mass probed by the sondes passed during the three previous days. In the case of a local overshoot identified by echo top turrets up to 18.5 km by the MIT C-band radar also in Niamey, tight coincidence was found between enhanced water vapour, ice crystal and ozone dip layers indicative of fast uplift of tropospheric air across the tropopause. The water vapour mixing ratio in the enriched layers, up to 8 ppmv higher than that of saturation at the tropopause, and the coincidence with the presence of ice crystals strongly suggest hydration of the lower stratosphere by geyser-like injection of ice particles over overshooting turrets. The pile-like structure of the water vapour seen by the high-resolution hygrometer in contrast to smooth profiles reported by a coarse vertical-resolution satellite observation, suggests that the hydration mechanism described above may be responsible for the known summer seasonal increase of moisture in the lower stratosphere. If this interpretation is correct, hydration by ice geysers across the tropopause may be an important contributor to the stratospheric water vapour budget.

  18. Stability relationship for water droplet crystallization with the NASA Lewis icing spray

    NASA Technical Reports Server (NTRS)

    Marek, C. John; Bartlett, C. Scott

    1987-01-01

    In order to produce small droplets for icing cloud simulation, high pressure air atomizing nozzles are used. For certain icing testing applications, median drop sizes as small as 5 mm are needed, which require air atomizing pressures greater than 3000 kPa. Isentropic expansion of the ambient temperature atomizing air to atmospheric pressure can result in air stream temperatures of -160 C which results in ice crystals forming in the cloud. To avoid such low temperatures, it is necessary to heat the air and water to high initial temperatures. An icing spray research program was conducted to map the temperatures below which ice crystals form. A soot slide technique was used to determine the presence of crystals in the spray.

  19. Stability relationship for water droplet crystallization with the NASA Lewis icing spray nozzle

    NASA Technical Reports Server (NTRS)

    Marek, C. John; Bartlett, C. Scott

    1988-01-01

    In order to produce small droplets for icing cloud simulation, high pressure air atomizing nozzles are used. For certain icing testing applications, median drop sizes as small as 5 mm are needed, which require air atomizing pressures greater than 3000 kPa. Isentropic expansion of the ambient temperature atomizing air to atmospheric pressure can result in air stream temperatures of -160 C which results in ice crystals forming in the cloud. To avoid such low temperatures, it is necessary to heat the air and water to high initial temperatures. An icing spray research program was conducted to map the temperatures below which ice crystals form. A soot slide technique was used to determine the presence of crystals in the spray.

  20. Intracellular ice and cell survival in cryo-exposed embryonic axes of recalcitrant seeds of Acer saccharinum: an ultrastructural study of factors affecting cell and ice structures

    PubMed Central

    Wesley-Smith, James; Berjak, Patricia; Pammenter, N. W.; Walters, Christina

    2014-01-01

    Background and Aims Cryopreservation is the only long-term conservation strategy available for germplasm of recalcitrant-seeded species. Efforts to cryopreserve this form of germplasm are hampered by potentially lethal intracellular freezing events; thus, it is important to understand the relationships among cryo-exposure techniques, water content, structure and survival. Methods Undried embryonic axes of Acer saccharinum and those rapidly dried to two different water contents were cooled at three rates and re-warmed at two rates. Ultrastructural observations were carried out on radicle and shoot tips prepared by freeze-fracture and freeze-substitution to assess immediate (i.e. pre-thaw) responses to cooling treatments. Survival of axes was assessed in vitro. Key Results Intracellular ice formation was not necessarily lethal. Embryo cells survived when crystal diameter was between 0·2 and 0·4 µm and fewer than 20 crystals were distributed per ?m2 in the cytoplasm. Ice was not uniformly distributed within the cells. In fully hydrated axes cooled at an intermediate rate, the interiors of many organelles were apparently ice-free; this may have prevented the disruption of vital intracellular machinery. Intracytoplasmic ice formation did not apparently impact the integrity of the plasmalemma. The maximum number of ice crystals was far greater in shoot apices, which were more sensitive than radicles to cryo-exposure. Conclusions The findings challenge the accepted paradigm that intracellular ice formation is always lethal, as the results show that cells can survive intracellular ice if crystals are small and localized in the cytoplasm. Further understanding of the interactions among water content, cooling rate, cell structure and ice structure is required to optimize cryopreservation treatments without undue reliance on empirical approaches. PMID:24368198

  1. An Investigation of Light Scattering by Irregular Ice Crystals via PSTD 

    E-print Network

    Zhang, Jianing

    2014-07-28

    to determine the validity PSTD with CPML. We propose a random field model for surface irregularities of ice crystals with roughened surfaces. Results using this model show that reflection probability decreases exponentially as the roughness is increased...

  2. A temperature-dependent, structural-optical model of first-year sea ice

    NASA Astrophysics Data System (ADS)

    Light, B.; Maykut, G. A.; Grenfell, T. C.

    2004-06-01

    A model has been developed that relates the structural properties of first-year sea ice to its inherent optical properties, quantities needed by detailed radiative transfer models. The structural-optical model makes it possible to calculate absorption coefficients, scattering coefficients, and phase functions for the ice from information about its physical properties. The model takes into account scattering by brine inclusions in the ice, gas bubbles in both brine and ice, and precipitated salt crystals. The model was developed using concurrent laboratory measurements of the microstructure and apparent optical properties of first-year, interior sea ice between temperatures of -33°C and -1°C. Results show that the structural-optical properties of sea ice can be divided into three distinct thermal regimes: cold (T < -23°C), moderate (-23°C < T < -8°C), and warm (T > -8°C). Relationships between structural and optical properties in each regime involve different sets of physical processes, of which most are strongly tied to freezing equilibrium of the brine and ice. Volume scattering in cold ice is dominated by the size and number distribution of precipitated hydrohalite crystals. Scattering at intermediate temperatures is controlled by changes in the distribution of brine inclusions, gas bubbles, and mirabilite crystals. Total volume scattering in this regime is approximately independent of temperature because of a balance between increasing and decreasing scattering related to the thermal evolution of these inclusions and scattering by drained inclusions. In warm ice, scattering is controlled principally by temperature-dependent changes in the real refractive index of brine and by the escape of gas bubbles from the ice. Model predictions indicate that scattering coefficients can exceed 3000 m-1 for cold ice, averaging ˜450 m-1 for moderate and warm ice and reaching a minimum of ˜340 m-1 at -8°C. Scattering in all three regimes is very strongly forward peaked, with values of the asymmetry parameter g generally falling between 0.975 (T = -8°C) and 0.995 (T = -33°C).

  3. Characterisation of ice and THF hydrate slurry crystal size distribution by microscopic observation method

    Microsoft Academic Search

    Anthony Delahaye; Laurence Fournaison; Jacques Guilpart

    2010-01-01

    The objective of the present work is to characterise, using an experimental microscopic observation device, the crystal size distribution (CSD) of ice and tetrahydrofuran (THF) hydrate slurries, which can be used as two-phase refrigerant fluids for cold transportation and storage in the field of secondary refrigeration. Three different solutes (ethanol, propylene glycol and sodium chloride) were used to form ice

  4. Crystal ice formation of solution and its removal phenomena at cooled horizontal solid surface

    Microsoft Academic Search

    Tetsuo Hirata; Mitsutoshi Kato; Koji Nagasaka; Masaaki Ishikawa

    2000-01-01

    Experimental studies for crystal ice formation and its removal phenomena of ethylene glycol solution on a cooled horizontal plate have been performed. Onset condition for ice removal phenomenon is examined experimentally as well as analytically. As a cooled plate, a glass, an acrylic resin, a polyvinyl chloride, a silicone resin and the copper plates are used. It is found that

  5. Enhanced lidar backscattering by quasi-horizontally oriented ice crystal plates in cirrus clouds

    Microsoft Academic Search

    Ping Yang; Yong X. Hu; David M. Winker; Jun Zhao; Chris A. Hostetler; Lamont Poole; Bryan A. Baum; Michael I. Mishchenko; Jens Reichardt

    2003-01-01

    The backscattering of light by quasi-horizontally oriented hexagonal ice plates is investigated because of its pertinence to lidar measurements of cirrus clouds. For oriented ice crystals, the commonly used geometric optics ray-tracing method is not applicable to the computation of the scattered field in certain scattering directions, in particular, the backscattering direction, because of the singularity problem inherent to the

  6. Crystal structure refinement with SHELXL

    SciTech Connect

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  7. Crystal structure of pseudoguainolide

    PubMed Central

    Beghidja, Noureddine; Benayache, Samir; Benayache, Fadila; Knight, David W.; Kariuki, Benson M.

    2015-01-01

    The lactone ring in the title mol­ecule, C15H22O3 (systematic name: 3,4a,8-tri­methyl­dodeca­hydro­azuleno[6,5-b]furan-2,5-dione), assumes an envelope conformation with the methine C atom adjacent to the the methine C atom carrying the methyl substituent being the flap atom. The other five-membered ring adopts a twisted conformation with the twist being about the methine–methyl­ene C—C bond. The seven-membered ring is based on a twisted boat conformation. No specific inter­actions are noted in the the crystal packing. PMID:25844227

  8. Crystal Structure of Ettringite

    Microsoft Academic Search

    A. Moore; H. F. W. TAYLOR

    1968-01-01

    ETTRINGITE (Ca6[Al(OH)6]2(SO4)3.26H2O) occurs as a natural mineral, and is technically important as a hydration product of Portland and supersulphated cements and in its use, as satin white, for coating paper. It forms hexagonal, prismatic crystals which in synthetic material are often highly elongated. Bannister, Hey and Bernal1 obtained unit-cell data (hexagonal: a 11.26, c 21.48 Å, space group P63\\/mmc, Z

  9. Geometric-optics integral-equation method for light scattering by nonspherical ice crystals

    Microsoft Academic Search

    Ping Yang; K. N. Liou

    1996-01-01

    A new geometric-optics model has been developed for the calculation of the single-scattering and polar- ization properties for arbitrarily oriented hexagonal ice crystals. The model uses the ray-tracing tech- nique to solve the near field on the ice crystal surface, which is then transformed to the far field on the basis of the electromagnetic equivalence theorem. From comparisons with the

  10. A Theoretical Determination of the Capture Efficiency of Small Columnar Ice Crystals by Large Cloud Drops

    Microsoft Academic Search

    Jeffrey K. Lew; Hans R. Pruppacher

    1983-01-01

    A theoretical model has been formulated to study by numerical techniques the efficiency E with which columnar ice crystals grown at temperatures between 3 and 8°C are captured in a cloud by relatively large, supercooled cloud drops. The ice crystals studied had lengths L of 15 L 240 m and diameters D of 1.5 D 240 m. and L\\/D values

  11. Tropical tropopause ice clouds: A new approach to answer the mystery of low crystal numbers

    NASA Astrophysics Data System (ADS)

    Spichtinger, Peter; Krämer, Martina

    2013-04-01

    Water vapour is the most important natural green house gas. However, in the stratosphere an increase in water vapour would possibly result in a net cooling of the earth-atmosphere system. The major entrance pathway of trace substances into the stratosphere is the tropical tropopause layer (TTL). The TTL water vapor budget, and thus the exchange between troposphere and stratosphere, depends crucially on the occurrence and properties of ice clouds in this cold region (T < 200 K). New observations indicate that very low ice crystal numbers frequently occur in the TTL. This phenomenon is not yet understood and is not compatible with the idea that homogeneous freezing of solution droplets is the major pathway of ice formation. These low ice number concentrations are consistent with observed persistent high ice supersaturations inside cold TTL cirrus clouds, which in turn control the exchange of water vapor with the stratosphere. Here, we reproduce in-situ measurements of frequencies of occurrence of ice crystal concentrations by extensive model simulations, driven by the special dynamical conditions in the TTL, namely the superposition of slow large-scale updrafts with high-frequency short waves. The simulations show that about 80% of the observed incidences of low ice crystal concentrations can be explained by 'classical' homogeneous ice nucleation in the very slow updrafts (< 1cm/s), about 19% stem from heterogeneous freezing, while the remaining of about 1% originates from homogeneous freezing in slightly faster updrafts (> 1cm/s). The mechanism limiting the ice crystal production from homogeneous freezing in an environment full of gravity waves is that freezing events are stalled -due to the shortness of the gravity waves- before a higher number concentration of ice crystals can be formed.

  12. A new experimental setup to investigate nucleation, dynamic growth and surface properties of single ice crystals

    NASA Astrophysics Data System (ADS)

    Voigtlaender, Jens; Bieligk, Henner; Niedermeier, Dennis; Clauss, Tina; Chou, Cédric; Ulanowski, Zbigniew; Stratmann, Frank

    2013-04-01

    The nucleation and growth of atmospheric ice particles is of importance for both, weather and climate. However, knowledge is still sparse, e.g. when considering the influences of ice particle surface properties on the radiative properties of clouds. Therefore, based on the experiences with our laminar flow tube chamber LACIS (Leipzig Aerosol Cloud Interaction Simulator, Stratmann et al., 2004), we developed a new device to characterize nucleation, dynamic growth and light scattering properties of a fixed single ice crystal in dependence on the prevailing thermodynamic conditions. Main part of the new setup is a thermodynamically controlled laminar flow tube with a diameter of 15 mm and a length of 1.0 m. Connected to the flow tube is a SID3-type (Small Ice Detector, Kaye et al., 2008) instrument called LISA (Leipzig Ice Scattering Apparatus), equipped with an additional optical microscope. For the investigations, a single ice nucleus (IN) with a dry size of 2-5 micrometer is attached to a thin glass fiber and positioned within the optical measuring volume of LISA. The fixed particle is exposed to the thermodynamically controlled air flow, exiting the flow tube. Two mass flow controllers adjusting a dry and a humidified gas flow are applied to control both, the temperature and the saturation ratio over a wide range. The thermodynamic conditions in the experiments were characterized using a) temperature and dew-point measurements, and b) computational fluid dynamics (CFD) calculations. Dependent on temperature and saturation ratio in the measuring volume, ice nucleation and ice crystal growth/shrinkage can occur. The optical microscope allows a time dependent visualization of the particle/ice crystal, and the LISA instrument is used to obtain 2-D light scattering patterns. Both devices together can be applied to investigate the influence of thermodynamic conditions on ice crystal growth, in particular its shape and surface properties. We successfully performed deposition nucleation experiments considering kaolinite and SnowmaxTM (Johnson Controls Snow, Colorado, USA) particles. Different temperatures and saturation ratios were considered resulting in different growth rates and ice crystal shapes. We have proven the feasibility of the setup for investigating ice particle nucleation and growth. Further investigations and data evaluation concerning the quantification of the ice particle's surface properties are ongoing. Kaye, P., Hirst, E., Greenaway, R., Ulanowski, Z., Hesse, E., DeMott, P., Saunders, C., Conolly, P.: Classifying atmospheric ice crystals by spatial light scattering, Optics Letters, 33, 1545-1547, 2008. Stratmann, F., Kiselev, A., Wurzler, S., Wendisch, M., Heintzenberg, J., Charlson, R. J., Diehl, K., Wex, H., Schmidt, S.: Laboratory studies and numerical simulations of cloud droplet formation under realistic supersaturation conditions., J. Atmos. Ocean. Tech., 21, 876-887, 2004

  13. Laboratory Investigation of Contact Freezing and the Aerosol to Ice Crystal Transformation Process

    SciTech Connect

    Shaw, Raymond A. [Michigan Technological University

    2014-10-28

    This project has been focused on the following objectives: 1. Investigations of the physical processes governing immersion versus contact nucleation, specifically surface-induced crystallization; 2. Development of a quadrupole particle trap with full thermodynamic control over the temperature range 0 to –40 °C and precisely controlled water vapor saturation ratios for continuous, single-particle measurement of the aerosol to ice crystal transformation process for realistic ice nuclei; 3. Understanding the role of ice nucleation in determining the microphysical properties of mixed-phase clouds, within a framework that allows bridging between laboratory and field measurements.

  14. Polarimetric radar observations of the growth of highly-aligned ice crystals in the presence of supercooled water

    E-print Network

    Hogan, Robin

    Polarimetric radar observations of the growth of highly-aligned ice crystals in the presence aligned, which suggeststhat the normal growth mechanism (for the larger crystals at least) is aggrega to the radar signal themselves, the indication is that ice crystals in a highly supersaturated envir- onment

  15. Crystal structure of difenoconazole

    PubMed Central

    Cho, Seonghwa; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho

    2014-01-01

    In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro­phen­oxy)phen­yl]-4-methyl-1,3-dioxolan-2-yl}meth­yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro­phenyl and 2-chloro­phenyl rings is 79.34?(9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45?(19)°. In the crystal, pairs of C—H?N hydrogen bonds link adjacent mol­ecules, forming dimers with R 2 2(6) loops. In addition, the dimers are linked by C—H?O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566?(17):0.434?(17). PMID:25484812

  16. Ice-templated structures for biomedical tissue repair: From physics to final scaffolds

    E-print Network

    Pawelec, K. M.; Husmann, A; Best, Serena Michelle; Cameron, Ruth Elizabeth

    2014-04-11

    solution; 0 to -15ºC increased growth rate [56] Thermal Conductivity water droplets frozen on glass or brass plate increased thermal conductivity, increased growth rate [57] Crystal Orientation a-axis vs c-axis a-axis (the kinetically favorable plane) grows... structure, remains. The ice-templating technique is versatile, and has been used with a variety of materials systems: from polymers to colloids and ceramics [2–4]. The end product of ice-templating is a porous material, with a structure that can be either...

  17. Crystal structure of guggulsterone Z

    SciTech Connect

    Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com; Bandhoria, P. [University of Jammu, Post Graduate Department of Physics (India); Gupta, B. D.; Gupta, K. K. [Regional Research Laboratory (India)

    2006-03-15

    The crystal structure of the title compound (4,17(20)-trans-pregnadiene-3,16-dione, C{sub 21}H{sub 28}O{sub 2}) has been determined by direct methods using single-crystal X-ray diffraction data. The compound crystallizes into the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} with the unit cell parameters a = 7.908(2) A, b = 13.611(3) A, c = 16.309(4) A, and Z = 4. The structure has been refined to R = 0.058 for 3667 observed reflections. The bond distances and angles are in good agreement with guggulsterone E and other related steroid molecules. Ring A exists in the distorted sofa conformation, while rings B and C adopt the distorted chair conformation. Five-membered ring D is intermediate between the half-chair and envelope conformations. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C(8)-C(9) and C(13)-C(14) bonds, respectively. The steroid nucleus has a small twist, as shown by the C(19)-C(10)...C(13)-C(18) pseudo-torsion angle of 7.2{sup o}. The crystal structure is stabilized by intra-and intermolecular C-H...O hydrogen bonds.

  18. Numerical simulation of moored structure station keeping in level ice

    Microsoft Academic Search

    Li Zhou; Biao Su; Kaj Riska; Torgeir Moan

    This paper describes a 2D numerical model for the interaction between drifting level ice and a moored structure. The floating structure is treated as a rigid body kept on station by a mooring system, and it can only move in the horizontal plane. The ice-breaking process is modelled using a geometrical method that characterises the contact zones between the hull

  19. Textural and crystal-fabric anisotropies and the flow of ice masses.

    PubMed

    Baker, R W

    1981-03-01

    Accurate modeling and prediction of glacier response requires a better understanding of the influence of physical anisotropies on creep. To investigate the effects of variations in the degree of preferred crystallographic orientation and ice crystal size on creep, 19 samples of anisotropic glacier ice were deformed in simple shear. Results indicate that the time required for ice samples to reach the minimum strain rate decreases as crystal size increases; an increase in crystal-fabric development from an isotropic fabric to one with a strong single maximum results in an enhancement of the minimum strain rate by a factor of 4; and a doubling of the crystal size results in about a ninefold increase in the minimum strain rate. PMID:17744932

  20. Ice rule correlations in stuffed spin ice

    NASA Astrophysics Data System (ADS)

    Aldus, R. J.; Fennell, T.; Deen, P. P.; Ressouche, E.; Lau, G. C.; Cava, R. J.; Bramwell, S. T.

    2013-01-01

    Stuffed spin ice is a chemical variation of a spin ice material like Ho2Ti2O7 in which extra magnetic ions are inserted into the crystal structure. Previous studies have shown that the degree of stuffing has very little effect on the residual entropy in the system, which takes a value very close to the spin ice entropy. We argue, however, that the observation of this entropy does not imply long range coherence of the ice rules, that determine the local spin configurations. We have characterized deviations from the ice rules by means of a polarized neutron diffraction study of a single crystal of Ho2+?Ti2-?O7-?/2 with ? = 0.3. Our results demonstrate that the ice rules in stuffed spin ice are strictly valid only over a relatively short range, and that at longer range stuffed spin ice exhibits some characteristics of a ‘cluster glass’, with a tendency to more conventional ferromagnetic correlations.

  1. Dusty Plasma Crystals: Structure and Phase Transitions

    Microsoft Academic Search

    Martin Lampe; Glenn Joyce; Gurudas Ganguli

    2003-01-01

    Dust clouds residing above a discharge electrode are subject to ions streaming at about the ion sound speed. At high pressure, the dust grains self-organize into crystal structures. We use analytic theory and simulations to show that the basic unit of crystal structure is a rigid string of grains aligned with the ion flow, that several quite different crystal structures

  2. The role of sea ice in structuring Antarctic ecosystems

    Microsoft Academic Search

    Hajo Eicken

    1992-01-01

    This paper focusses on the links between growth, persistence and decay of sea ice and the structure of Antarctic marine ecosystems on different spatial and temporal scales. Sea-ice growth may divide an oceanic ecosystem into two dissimilar compartments: (1) the water column, with primary production controlled by the reduction of irradiative fluxes due to the snow-laden sea-ice cover and thermo-haline

  3. Cryogenic EBSD reveals structure of directionally solidified ice–polymer composite

    SciTech Connect

    Donius, Amalie E., E-mail: amalie.donius@gmail.com [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States); Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Obbard, Rachel W., E-mail: Rachel.W.Obbard@dartmouth.edu [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States); Burger, Joan N., E-mail: ridge.of.the.ancients@gmail.com [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States); Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Hunger, Philipp M., E-mail: philipp.m.hunger@gmail.com [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States); Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Baker, Ian, E-mail: Ian.Baker@dartmouth.edu [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States); Doherty, Roger D., E-mail: dohertrd@drexel.edu [Department of Materials Science and Engineering, Drexel University, 3141 Chestnut Street, Philadelphia, PA 19104 (United States); Wegst, Ulrike G.K., E-mail: ulrike.wegst@dartmouth.edu [Thayer School of Engineering, Dartmouth College, 14 Engineering Drive, Hanover, NH 03755 (United States)

    2014-07-01

    Despite considerable research efforts on directionally solidified or freeze-cast materials in recent years, little fundamental knowledge has been gained that links model with experiment. In this contribution, the cryogenic characterization of directionally solidified polymer solutions illustrates, how powerful cryo-scanning electron microscopy combined with electron backscatter diffraction is for the structural characterization of ice–polymer composite materials. Under controlled sublimation, the freeze-cast polymer scaffold structure is revealed and imaged with secondary electrons. Electron backscatter diffraction fabric analysis shows that the ice crystals, which template the polymer scaffold and create the lamellar structure, have a-axes oriented parallel to the direction of solidification and the c-axes perpendicular to it. These results indicate the great potential of both cryo-scanning electron microscopy and cryo-electron backscatter diffraction in gaining fundamental knowledge of structure–property–processing correlations. - Highlights: • Cryo-SEM of freeze-cast polymer solution reveals an ice-templated structure. • Cryo-EBSD reveals the ice crystal a-axis to parallel the solidification direction. • The honeycomb-like polymer phase favors columnar ridges only on one side. • Combining cryo-SEM with EBSD links solidification theory with experiment.

  4. American Mineralogist Crystal Structure Database

    NSDL National Science Digital Library

    R. T. Downs

    This database provides access to information on every crystal structure published in the American Mineralogist, the Canadian Mineralogist, European Journal of Mineralogy, and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The data are searchable by mineral name, author, chemistry, cell parameters and symmetry, diffraction pattern, and a general search. There are also lists of minerals represented in the database and authors of publications cited.

  5. Measurements of high number densities of ice crystals in the tops of tropical cumulonimbus

    NASA Astrophysics Data System (ADS)

    Knollenberg, R. G.; Kelly, K.; Wilson, J. C.

    1993-05-01

    Imaging and light scattering instruments were used during the January/February 1987 STEP Tropical Experiment at Darwin, Australia, to measure ice crystal size distributions in the tops of tropical cumulonimbus anvils associated with tropical cyclones and related cloud systems. Two light scattering instruments covered particles from 0.1-?m to 78-?m diameter. Particles larger than 50-?m diameter were imaged with a two-dimensional Grey optical array imaging probe. The measurements were made at altitudes ranging from 13 to 18 km at temperatures ranging from -60° to -90°C. Additional measurements made in continental cumulonimbus anvils in the western United States offer a comparative data set. The tropical anvil penetrations revealed surprisingly high concentrations of ice crystals. Number densities were typically greater than 10 cm-3 with up to 100 cm-3 if one includes all particles larger than 0.1 ?m and can approach condensation nuclei in total concentration. In order to explain the high number densities, ice crystal nucleation at altitude is proposed with the freezing of fairly concentrated solution droplets in equilibrium at low relative humidities. Any dilute liquid phase is hypothesized to be transitory with a vanishingly short lifetime and limited to cloud levels nearer -40°C. Homogeneous nucleation of ice involving H2SO4 nuclei is attractive in explaining the high number densities of small ice crystals observed near cloud top at temperatures below -60°C. The tropical size distributions were converted to mass using a spherical equivalent size, while the continental anvil data were treated as crystalline plates. Comparisons of the ice water contents integrated from the mass distributions with total water contents measured with NOAA Lyman-alpha instruments require bulk densities equivalent to solid ice for best agreement. Correlation between the two data sets for a number of flight passes was quite good and was further improved by subtraction of water vapor density values ranging between ice and water saturation. Ice water contents up to 0.07 g m-3 were observed in the tropical anvils with over 0.1 g m-3 in continental anvils. The size distributions in tropical anvils generally reveal mass modes at sizes of 20-40 ?m. With rare exceptions, particles larger than 100 ?m were not observed near the cloud tops. In continental cumulonimbus anvils, much larger plate crystals approaching 1 mm in size account for the majority of the ice water. Most of the ice crystal mass lofted to anvil altitudes falls to lower levels prior to evaporating. The anvils can experience strong radiational heating as well as cooling depending upon lower cloud cover, particle size distribution, and time of day.

  6. Effects of Pre-Existing Ice Crystals on Cirrus Clouds and Comparison between Different Ice Nucleation Parameterizations with the Community Atmosphere Model (CAM5)

    SciTech Connect

    Shi, Xiangjun; Liu, Xiaohong; Zhang, Kai

    2015-01-01

    In order to improve the treatment of ice nucleation in a more realistic manner in the Community Atmospheric Model version 5.3 (CAM5.3), the effects of preexisting ice crystals on ice nucleation in cirrus clouds are considered. In addition, by considering the in-cloud variability in ice saturation ratio, homogeneous nucleation takes place spatially only in a portion of cirrus cloud rather than in the whole area of cirrus cloud. With these improvements, the two unphysical limiters used in the representation of ice nucleation are removed. Compared to observations, the ice number concentrations and the probability distributions of ice number concentration are both improved with the updated treatment. The preexisting ice crystals significantly reduce ice number concentrations in cirrus clouds, especially at mid- to high latitudes in the upper troposphere (by a factor of ~10). Furthermore, the contribution of heterogeneous ice nucleation to cirrus ice crystal number increases considerably.Besides the default ice nucleation parameterization of Liu and Penner (2005, hereafter LP) in CAM5.3, two other ice nucleation parameterizations of Barahona and Nenes (2009, hereafter BN) and Kärcher et al. (2006, hereafter KL) are implemented in CAM5.3 for the comparison. In-cloud ice crystal number concentration, percentage contribution from heterogeneous ice nucleation to total ice crystal number, and preexisting ice effects simulated by the three ice nucleation parameterizations have similar patterns in the simulations with present-day aerosol emissions. However, the change (present-day minus pre-industrial times) in global annual mean column ice number concentration from the KL parameterization (3.24×106 m-2) is obviously less than that from the LP (8.46×106 m-2) and BN (5.62×106 m-2) parameterizations. As a result, experiment using the KL parameterization predicts a much smaller anthropogenic aerosol longwave indirect forcing (0.24 W m-2) than that using the LP (0.46 W m-2) and BN (0.39 W m-2) parameterizations.

  7. The enhancement of lidar backscattering by horizontally oriented ice crystal plates in cirrus clouds

    Microsoft Academic Search

    P. Yang; Y. X. Hu; J. Zhao; D. M. Winker; C. A. Hostetler; B. A. Baum; S.-C. Tsay; B.-C. Gao; M. I. Mishchenko

    2002-01-01

    The backscattering of radiation at 0.532 and 1.064 ?m wavelengths by quasi-horizontally oriented hexagonal ice plates is investigated. The geometric optics ray tracing method is not applicable to the scattering problem associated with oriented ice crystals (in particular, in backscattering direction) because of the singularity of the ray-tracing technique. In the present study, we solve the scattered field of quasi-horizontally

  8. Surface melting of ice Ih single crystals revealed by glancing angle x-ray scattering

    Microsoft Academic Search

    A. Lied; H. Dosch; J. H. Bilgram

    1994-01-01

    We present glancing angle x-ray scattering experiments at [00.1], [10.0], and [11.0] surfaces of ice Ih single crystals. The temperature dependence of the evanescent Bragg scattering upon heating reveals a quasiliquid surface layer well below the melting point of each investigated ice surface. At [10.0] and [11.0] surfaces, thermal faceting is observed, which is briefly discussed. The ``oxygen-forbidden'' (00.4) Bragg

  9. Uptake of gaseous aromatic hydrocarbons by non-growing ice crystals

    NASA Astrophysics Data System (ADS)

    Fries, Elke; Haunold, Werner; Jaeschke, Wolfgang; Hoog, Ines; Mitra, Subir K.; Borrmann, Stephan

    Laboratory studies were performed in a walk-in cold chamber to investigate the uptake of aromatic hydrocarbons by non-growing ice crystals at -20 °C. Dendritic ice crystals were grown by vapor deposition and exposed to organic gases (benzene, toluene, ethylbenzene, m/ p-xylene, o-xylene, n-propylbenzene, 4-ethyltoluene, 1,3,5-trimethylbenzene, tert-butylbenzene, 1,2,4-trimethylbenzene, and 1,2,3-trimethylbenzene) at gas-phase concentrations between 2.8 and 33.1 ?g m -3. During all exposure experiments, the gas/air stream was maintained at ice saturation to avoid ice crystal growth or evaporation. An analytical method comprising of solid-phase-micro-extraction followed by gas chromatography/mass spectrometry (SPME/GC-MS) was applied, which allows detection of organic compounds in melted ice at 0.025 ng g ice-1. The SPME/GC-MS method was an appropriate tool to determine the uptake of organic compounds by ice crystals at the applied gas-phase concentrations. However, it was not possible to detect any of the test substances in ice samples after exposure. No adsorption could be detected by increasing gas-phase concentrations. Neither increasing exposure time nor lowering flow rate of the carrier gas caused detectable adsorption effects of aromatic compounds on ice. Our results indicate that adsorption of aromatic hydrocarbons is either insignificant or highly reversible at -20 °C. These findings are consistent with reversible adsorption processes reported already for many oxygenated organic compounds like alcohols, acids, and aldehydes. Although the specific surface area of dendritic ice crystals is large, the results of our study demonstrate that gas uptake by ice surfaces is negligible for the removal of aromatic hydrocarbons in the atmosphere. This is an indication that the occurrence of aromatic hydrocarbons in precipitation cannot be explained by surface adsorption. There must be another accumulation process leading to concentrations of aromatic hydrocarbons found in field studies which is still unknown.

  10. Mechanical interactions between ice crystals and red blood cells during directional solidification.

    PubMed

    Ishiguro, H; Rubinsky, B

    1994-10-01

    Experiments in which red blood cells were frozen on a directional solidification stage under a microscope show that there is a mechanical interaction between ice crystals and cells in which cells are pushed and deformed by the ice crystals. The mechanical interaction occurs during freezing of cells in physiological saline and is significantly inhibited by the addition of 20% v/v glycerol to the solution. The addition of osmotically insignificant quantities of antifreeze proteins from the winter flounder or ocean pout to the physiological saline with 20% v/v glycerol generates strong mechanical interactions between the ice and the cells. The cells were destroyed during freezing in physiological saline, survived freezing in physiological saline with glycerol, and were completely destroyed by the addition of antifreeze proteins to the solution with glycerol. The difference in cell survival through freezing and thawing appears to be related, in part, to the habit of ice crystal growing in the suspension of red blood cells and the nature of mechanical interaction between the ice crystal and the cells. This suggests that mechanical damage may be a factor during cryopreservation of cells. PMID:7988158

  11. The structural consequences of calcium crystal deposition.

    PubMed

    Durcan, Laura; Bolster, Ferdia; Kavanagh, Eoin C; McCarthy, Geraldine M

    2014-05-01

    Calcium pyrophosphate dihydrate and basic calcium phosphate (BCP) crystals are the most common calcium-containing crystals associated with rheumatic disease. Clinical manifestations of calcium crystal deposition include acute or chronic inflammatory and degenerative arthritides and certain forms of periarthritis. The intra-articular presence of BCP crystals correlates with the degree of radiographic degeneration. Calcium crystal deposition contributes directly to joint degeneration. Vascular calcification is caused by the deposition of calcium hydroxyapatite crystals in the arterial intima. These deposits may contribute to local inflammation and promote further calcification, thus aggravating the atherosclerotic process. Calcium crystal deposition results in substantial structural consequence in humans. PMID:24703349

  12. Modeling the Influence of Antifreeze Proteins on Three-Dimensional Ice Crystal Melt Shapes using a Geometric Approach

    E-print Network

    Liu, Jun Jie; Dolev, Maya Bar; Celik, Yeliz; Wettlaufer, J S; Braslavsky, Ido

    2012-01-01

    The melting of pure axisymmetric ice crystals has been described previously by us within the framework of so-called geometric crystal growth. Nonequilibrium ice crystal shapes evolving in the presence of hyperactive antifreeze proteins (hypAFPs) are experimentally observed to assume ellipsoidal geometries ("lemon" or "rice" shapes). To analyze such shapes we harness the underlying symmetry of hexagonal ice Ih and extend two-dimensional geometric models to three-dimensions to reproduce the experimental dissolution process. The geometrical model developed will be useful as a quantitative test of the mechanisms of interaction between hypAFPs and ice.

  13. Modeling the Influence of Antifreeze Proteins on Three-Dimensional Ice Crystal Melt Shapes using a Geometric Approach

    E-print Network

    Jun Jie Liu; Yangzong Qin; Maya Bar Dolev; Yeliz Celik; J. S. Wettlaufer; Ido Braslavsky

    2012-07-12

    The melting of pure axisymmetric ice crystals has been described previously by us within the framework of so-called geometric crystal growth. Nonequilibrium ice crystal shapes evolving in the presence of hyperactive antifreeze proteins (hypAFPs) are experimentally observed to assume ellipsoidal geometries ("lemon" or "rice" shapes). To analyze such shapes we harness the underlying symmetry of hexagonal ice Ih and extend two-dimensional geometric models to three-dimensions to reproduce the experimental dissolution process. The geometrical model developed will be useful as a quantitative test of the mechanisms of interaction between hypAFPs and ice.

  14. Exploring the relation between crystal fabric and climate history in an ice-core record

    NASA Astrophysics Data System (ADS)

    Kennedy, J. H.; Pettit, E. C.; di Prinzio, C. L.; Wilen, L. A.

    2010-12-01

    Ice crystals shear easily along the slip systems in their basal planes, while shear on the other slip systems are nearly two orders of magnitude harder. The bulk response of a glacier to shear (flow) can be significantly altered if the crystals exhibit a preferred orientation, or fabric, as see in many glaciers and ice sheets. Further, a positive feedback mechanism exists between fabric development and ice deformation which may allow the vertical variation in fabric to retain information about the climate history. We explore both the evolution of a particular climatic event as well as the bulk fabric evolution through time within Taylor Dome, East Antarctica, where an ice core was drilled to bedrock in 1991-1994. We model bulk fabric evolution driven by a stress history derived from the geometry, temperature and depth-age relation and study the sensitivity of the results to initialization of near-surface fabric and the results are validated by thin-section fabric data. A climatic event can induce a subtle change in the near surface fabric. We model the evolution of this subtle change through time under different stress scenarios. The model is based on that developed by Thorsteinsson (2002), which is based on the homogeneous stress assumption and includes crystal growth, polygonization, migration recrystallization, and the influence of neighboring crystals on each crystals rotation. Our model successfully captures the large-scale fabric variations observed in the Taylor Dome record. We find that the influence of neighboring crystals have negligible effects over millennial time scales, and small effects over longer ice-sheet time scales. Furthermore, our model suggests that the fabric-climate feedback mechanism enhances small climate-induced variations in fabric and results in crystal size variations over time.

  15. A design protocol for tailoring ice-templated scaffold structure

    E-print Network

    Pawelec, K. A.; Husmann, A.; Best, Serena Michelle; Cameron, Ruth Elizabeth

    2014-03-06

    suggests that this concept is applicable not only for collagen but also for ceramics and pharmaceuticals. We present a design protocol of strategies for tailoring the ice-templated scaffold structure....

  16. A one-dimensional ice structure built from pentagons.

    PubMed

    Carrasco, Javier; Michaelides, Angelos; Forster, Matthew; Haq, Sam; Raval, Rasmita; Hodgson, Andrew

    2009-05-01

    Heterogeneous ice nucleation has a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons. The pentagon structure is favoured over others because it maximizes the water-metal bonding while maintaining a strong hydrogen-bonding network. It reveals an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favour non-hexagonal structural units. PMID:19270685

  17. Topological characterization of crystalline ice structures from coordination sequences.

    PubMed

    Herrero, Carlos P; Ramírez, Rafael

    2013-10-21

    Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k from a reference site) have been obtained by direct enumeration until at least 40 coordination spheres for different ice polymorphs. This allows us to study the asymptotic behavior of the mean number of sites in the k-th shell, Mk, for high values of k: Mk~ak(2), a being a structure-dependent parameter. Small departures from a strict parabolic dependence have been studied by considering first and second differences of the series {Mk} for each structure. The parameter a ranges from 2.00 for ice VI to 4.27 for ice XII, and is used to define a topological density for these solid phases of water. Correlations between such topological density and the actual volume of ice phases are discussed. Ices Ih and Ic are found to depart from the general trend in this correlation due to the large void space in their structures. PMID:23986009

  18. On the importance of small ice crystals in tropical anvil cirrus

    NASA Astrophysics Data System (ADS)

    Jensen, E. J.; Lawson, P.; Baker, B.; Pilson, B.; Mo, Q.; Heymsfield, A. J.; Bansemer, A.; Bui, T. P.; McGill, M.; Hlavka, D.; Heymsfield, G.; Platnick, S.; Arnold, G. T.; Tanelli, S.

    2009-03-01

    In situ measurements of ice crystal concentrations and sizes made with aircraft instrumentation over the past two decades have often indicated the presence of numerous relatively small (<50 ?m diameter) crystals in cirrus clouds. Further, these measurements frequently indicate that small crystals account for a large fraction of the extinction in cirrus clouds. The fact that the instruments used to make these measurements, such as the Forward Scattering Spectrometer Probe (FSSP) and the Cloud Aerosol Spectrometer (CAS), ingest ice crystals into the sample volume through inlets has led to suspicion that the indications of numerous small-crystals could be artifacts of large-crystal shattering on the instrument inlets. We present new aircraft measurements in anvil cirrus sampled during the Tropical Composition, Cloud, and Climate Coupling (TC4) campaign with the 2-Dimensional Stereo (2D-S) probe, which detects particles as small as 10 ?m. The 2D-S has detector "arms" instead of an inlet tube, and therefore is expected to be less susceptible to shattering artifacts than instruments such as CAS. In addition, particle inter-arrival times are used to identify and remove shattering artifacts that occur even with the 2D-S probe. The number of shattering artifacts identified by the 2D-S interarrival time analysis ranges from a negligible contribution to an order of magnitude or more enhancement in apparent ice concentration over the natural ice concentration, depending on the abundance of large crystals and the natural small-crystal concentration. The 2D-S measurements in tropical anvil cirrus suggest that natural small-crystal concentrations are typically one to two orders of magnitude lower than those inferred from CAS. The strong correlation between the CAS/2D-S ratio of small-crystal concentrations and large-crystal concentration suggests that the discrepancy is likely caused by shattering of large crystals on the CAS inlet. We argue that past measurements with CAS in cirrus with large crystals present may contain errors due to crystal shattering, and past conclusions derived from these measurements may need to be revisited. Further, we present correlations between CAS spurious concentration and 2D-S large-crystal mass from spatially uniform anvil cirrus sampling periods as an approximate guide for estimating quantitative impact of large-crystal shattering on CAS concentrations in previous datasets. We use radiative transfer calculations to demonstrate that in the maritime anvil cirrus sampled during TC4, small crystals indicated by 2D-S contribute relatively little to cloud extinction, radiative forcing, or radiative heating in the anvils, regardless of anvil age or vertical location in the clouds. While 2D-S ice concentrations in fresh anvil cirrus may often exceed 1 cm-3, and are observed to exceed 10 cm-3 in turrets, they are typically ~0.1 cm-3 and rarely exceed 1 cm-3 (<1.4% of the time) in aged anvil cirrus. It appears that the numerous small crystals detrained from convective updrafts do not persist in the anvil cirrus sampled during TC-4. We hypothesize that isolated occurrences of higher ice concentrations in aged anvil cirrus are caused by ice nucleation driven by gravity waves.

  19. On the importance of small ice crystals in tropical anvil cirrus

    NASA Astrophysics Data System (ADS)

    Jensen, E. J.; Lawson, P.; Baker, B.; Pilson, B.; Mo, Q.; Heymsfield, A. J.; Bansemer, A.; Bui, T. P.; McGill, M.; Hlavka, D.; Heymsfield, G.; Platnick, S.; Arnold, G. T.; Tanelli, S.

    2009-08-01

    In situ measurements of ice crystal concentrations and sizes made with aircraft instrumentation over the past two decades have often indicated the presence of numerous relatively small (< 50 ?m diameter) crystals in cirrus clouds. Further, these measurements frequently indicate that small crystals account for a large fraction of the extinction in cirrus clouds. The fact that the instruments used to make these measurements, such as the Forward Scattering Spectrometer Probe (FSSP) and the Cloud Aerosol Spectrometer (CAS), ingest ice crystals into the sample volume through inlets has led to suspicion that the indications of numerous small-crystals could be artifacts of large-crystal shattering on the instrument inlets. We present new aircraft measurements in anvil cirrus sampled during the Tropical Composition, Cloud, and Climate Coupling (TC4) campaign with the 2-Dimensional Stereo (2D-S) probe, which detects particles as small as 10 ?m. The 2D-S has detector "arms" instead of an inlet tube. Since the 2D-S probe surfaces are much further from the sample volume than is the case for the instruments with inlets, it is expected that 2D-S will be less susceptible to shattering artifacts. In addition, particle inter-arrival times are used to identify and remove shattering artifacts that occur even with the 2D-S probe. The number of shattering artifacts identified by the 2D-S interarrival time analysis ranges from a negligible contribution to an order of magnitude or more enhancement in apparent ice concentration over the natural ice concentration, depending on the abundance of large crystals and the natural small-crystal concentration. The 2D-S measurements in tropical anvil cirrus suggest that natural small-crystal concentrations are typically one to two orders of magnitude lower than those inferred from CAS. The strong correlation between the CAS/2D-S ratio of small-crystal concentrations and large-crystal concentration suggests that the discrepancy is likely caused by shattering of large crystals on the CAS inlet. We argue that past measurements with CAS in cirrus with large crystals present may contain errors due to crystal shattering, and past conclusions derived from these measurements may need to be revisited. Further, we present correlations between CAS spurious concentration and 2D-S large-crystal mass from spatially uniform anvil cirrus sampling periods as an approximate guide for estimating quantitative impact of large-crystal shattering on CAS concentrations in previous datasets. We use radiative transfer calculations to demonstrate that in the maritime anvil cirrus sampled during TC4, small crystals indicated by 2D-S contribute relatively little cloud extinction, radiative forcing, or radiative heating in the anvils, regardless of anvil age or vertical location in the clouds. While 2D-S ice concentrations in fresh anvil cirrus may often exceed 1 cm-3, and are observed to exceed 10 cm-3 in turrets, they are typically ~0.1 cm-3 and rarely exceed 1 cm-3 (<1.4% of the time) in aged anvil cirrus. We hypothesize that isolated occurrences of higher ice concentrations in aged anvil cirrus may be caused by ice nucleation driven by either small-scale convection or gravity waves. It appears that the numerous small crystals detrained from convective updrafts do not persist in the anvil cirrus sampled during TC-4.

  20. On the Importance of Small Ice Crystals in Tropical Anvil Cirrus

    NASA Technical Reports Server (NTRS)

    Jensen, E. J.; Lawson, P.; Baker, B.; Pilson, B.; Mo, Q.; Heymsfield, A. J.; Bansemer, A.; Bui, T. P.; McGill, M.; Hlavka, D.; Heymsfield, G.; Platnick, S.; Arnold, G. T.; Tanelli, S.

    2009-01-01

    In situ measurements of ice crystal concentrations and sizes made with aircraft instrumentation over the past two decades have often indicated the presence of numerous relatively small (< 50 m diameter) crystals in cirrus clouds. Further, these measurements frequently indicate that small crystals account for a large fraction of the extinction in cirrus clouds. The fact that the instruments used to make these measurements, such as the Forward Scattering Spectrometer Probe (FSSP) and the Cloud Aerosol Spectrometer (CAS), ingest ice crystals into the sample volume through inlets has led to suspicion that the indications of numerous small ]crystals could be artifacts of large ]crystal shattering on the instrument inlets. We present new aircraft measurements in anvil cirrus sampled during the Tropical Composition, Cloud, and Climate Coupling (TC4) campaign with the 2 ] Dimensional Stereo (2D ]S) probe, which detects particles as small as 10 m. The 2D ]S has detector "arms" instead of an inlet tube. Since the 2D ]S probe surfaces are much further from the sample volume than is the case for the instruments with inlets, it is expected that 2D ]S will be less susceptible to shattering artifacts. In addition, particle inter ]arrival times are used to identify and remove shattering artifacts that occur even with the 2D ]S probe. The number of shattering artifacts identified by the 2D ]S interarrival time analysis ranges from a negligible contribution to an order of magnitude or more enhancement in apparent ice concentration over the natural ice concentration, depending on the abundance of large crystals and the natural small ]crystal concentration. The 2D ]S measurements in tropical anvil cirrus suggest that natural small ]crystal concentrations are typically one to two orders of magnitude lower than those inferred from CAS. The strong correlation between the CAS/2D ]S ratio of small ]crystal concentrations and large ]crystal concentration suggests that the discrepancy is likely caused by shattering of large crystals on the CAS inlet. We argue that past measurements with CAS in cirrus with large crystals present may contain errors due to crystal shattering, and past conclusions derived from these measurements may need to be revisited. Further, we present correlations between CAS spurious concentration and 2D ]S large ]crystal mass from spatially uniform anvil cirrus sampling periods as an approximate guide for estimating quantitative impact of large ]crystal shattering on CAS concentrations in previous datasets. We use radiative transfer calculations to demonstrate that in the maritime anvil cirrus sampled during TC4, small crystals indicated by 2D ]S contribute relatively little cloud extinction, radiative forcing, or radiative heating in the anvils, regardless of anvil age or vertical location in the clouds. While 2D ]S ice concentrations in fresh anvil cirrus may often exceed 1 cm.3, and are observed to exceed 10 cm.3 in turrets, they are typically 0.1 cm.3 and rarely exceed 1 cm.3 (<1.4% of the time) in aged anvil cirrus. We hypothesize that isolated occurrences of higher ice concentrations in aged anvil cirrus may be caused by ice nucleation driven by either small ]scale convection or gravity waves. It appears that the numerous small crystals detrained from convective updrafts do not persist in the anvil cirrus sampled during TC ]4.

  1. Crystal alignments in the fast ice of Arctic Alaska

    SciTech Connect

    Weeks, W.F.; Gow, A.J.

    1980-02-20

    Field observations at 60 sites located in the fast or near-fast ice along a 1200-km stretch of the north coast of Alaska between the Bering Strait and Barter Island have shown that the great majority of the ice samples (95%) exhibit striking c axis alignments within the horizontal plane. In all cases the degree of preferred orientation increased with depth in the ice. Representative standard deviations around a mean direction in the horizontal plane are commonly less than +- 10/sup 0/ for samples collected near the bottom of the ice. At a given site the mean c axis direction X-bar/sub 0/ may vary as much as 20/sup 0/ with vertical location in the ice sheet. The c axis allignments in the nearshore region generally parallel the coast, with strong alignments occurring in the lagoon systems between the barrier islands and the coast and seaward of the barrier islands. In passes between islands and in entrances such as the opening to Kotzebue Sound the alignment is parallel to the channel. Only limited observations are available farther seaward over the inner (10- to 50-m isobaths) and outer (50-m isobath to shelf break) shelf regions. These indicate Ne-SW and E-W alignments, respectively, in the Beaufort Sea north of Prudhoe Bay.

  2. arXiv:1110.5828v1[cond-mat.mtrl-sci]26Oct2011 Measurements of Growth Rates of (0001) Ice Crystal Surfaces

    E-print Network

    Libbrecht, Kenneth G.

    arXiv:1110.5828v1[cond-mat.mtrl-sci]26Oct2011 Measurements of Growth Rates of (0001) Ice Crystal plays an important role in the growth dy- namics of ice crystals from water vapor [1, 2, 3]. Although holds that temperature-dependent effects of premelting on ice crystal growth are responsible for the ob

  3. Structure of ice Ih by neutron diffraction

    Microsoft Academic Search

    W. F. Kuhs; M. S. Lehmann

    1983-01-01

    High-resolution neutron diffraction studies of ice Ih (hexagonal ice) have been done at 60, 123, and 223 K. The molecular geometry found in previous studies is confirmed with an O-H length of 1.01 A and an H-O-H angle of 109.5°. The thermal motion follows a harmonic oscillator behavior. The scattering density in the middle of the hydrogen bond indicates that

  4. A global classification of snow crystals, ice crystals, and solid precipitation based on observations from middle latitudes to polar regions

    NASA Astrophysics Data System (ADS)

    Kikuchi, Katsuhiro; Kameda, Takao; Higuchi, Keiji; Yamashita, Akira

    2013-10-01

    This paper presents an extensive revision of Magono and Lee's (1966) classification of natural snow crystals, which has been widely used in snow and ice studies to describe snow crystal shapes. The new classification catalogs snow crystals and other solid precipitation particles into 121 categories, in contrast to Magono and Lee's 80 categories. Of these, 28 categories were created to classify new types of snow crystals that have been discovered in polar regions since 1968, seven were created after reconsidering the original categories, and six categories were created to classify solid precipitation particles such as frozen cloud particles and small raindrops. Because our observational area extended from middle latitudes (Japan) to polar regions, we refer to our new classification scheme as ‘global-scale classification’ or ‘global classification’. The global classification consists of three levels - general, intermediate, and elementary - which are composed of 8, 39, and 121 categories, respectively. This paper describes the characteristics of each type of snow crystal, ice crystal, and solid precipitation particle.

  5. Topological characterization of crystalline ice structures from coordination sequences

    E-print Network

    Herrero, Carlos P

    2013-01-01

    Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k from a reference site) have been obtained by direct enumeration until at least 40 coordination spheres for different ice polymorphs. This allows us to study the asymptotic behavior of the mean number of sites in the k-th shell, M_k, for high values of k: M_k ~ a k^2, a being a structure-dependent parameter. Small departures from a strict parabolic dependence have been studied by considering first and second differences of the series {M_k} for each structure. The parameter a ranges from 2.00 for ice VI to 4.27 for ice XII, and is used to define a topological density for these solid phases of water. Correlations between such topological density and the actual volume of ice phases are discussed. Ices Ih and Ic are found to depart from the general trend in this correlation due ...

  6. Simulations of Photonic Crystal and Dielectric Structures

    SciTech Connect

    Werner, G. R. [Center for Integrated Plasma Studies, University of Colorado, Boulder, CO 80309 (United States)

    2010-11-04

    Dielectric materials and photonic crystal structures have electromagnetic properties that could potentially offer great benefits for accelerators. Computer simulation plays a critical role in designing, understanding, and optimizing these structures, especially the non-intuitive photonic crystal structures for which there is no relevant zeroth-order analytic model.

  7. cm-scale variations of crystal orientation fabric in cold Alpine ice core from Colle Gnifetti

    NASA Astrophysics Data System (ADS)

    Kerch, Johanna; Weikusat, Ilka; Eisen, Olaf; Wagenbach, Dietmar; Erhardt, Tobias

    2015-04-01

    Analysis of the microstructural parameters of ice has been an important part of ice core analyses so far mainly in polar cores in order to obtain information about physical processes (e.g. deformation, recrystallisation) on the micro- and macro-scale within an ice body. More recently the influence of impurities and climatic conditions during snow accumulation on these processes has come into focus. A deeper understanding of how palaeoclimate proxies interact with physical properties of the ice matrix bears relevance for palaeoclimatic interpretations, improved geophysical measurement techniques and the furthering of ice dynamical modeling. Variations in microstructural parameters e.g. crystal orientation fabric or grain size can be observed on a scale of hundreds and tens of metres but also on a centimetre scale. The underlying processes are not necessarily the same on all scales. Especially for the short-scale variations many questions remain unanswered. We present results from a study that aims to investigate following hypotheses: 1. Variations in grain size and fabric, i.e. strong changes of the orientation of ice crystals with respect to the vertical, occur on a centimetre scale and can be observed in all depths of an ice core. 2. Palaeoclimate proxies like dust and impurities have an impact on the microstructural processes and thus are inducing the observed short-scale variations in grain size and fabric. 3. The interaction of proxies with the ice matrix leads to depth intervals that show correlating behaviour as well as ranges with anticorrelation between microstructural parameters and palaeoclimatic proxies. The respective processes need to be identified. Fabric Analyser measurements were conducted on more than 80 samples (total of 8 m) from different depth ranges of a cold Alpine ice core (72 m length) drilled in 2013 at Colle Gnifetti, Switzerland/Italy. Results were obtained by automatic image processing, providing estimates for grain size distributions and crystal orientation fabric, and comparison with data from continuous flow analysis of chemical impurities. A microstructural characterisation of the analysed core is presented with emphasis on the observed variations in crystal orientation fabric. The relevance of these results for palaeoclimate reconstruction and geophysical applications in ice are discussed.

  8. Crystallization of amorphous ice as the cause of Comet P/Halley's outburst at 14 AU

    NASA Technical Reports Server (NTRS)

    Prialnik, D.; Bar-Nun, A.

    1992-01-01

    An explanation is provided for the postperihelion eruption of Comet P/Halley, detected in February 1991 and believed to have started three months earlier, namely, the crystallization of amorphous ice taking place in the interior of the porous nucleus, at depths of a few tens of meters, accompanied by the release of trapped gases. Numerical calculations show that for a bulk density of 0.5 g/cu cm and a pore size of 1 micron crystallization occurs on the outbound leg of Comet P/Halley's orbit, at heliocentric distances between 5 AU and 17 AU. The trapped gas is released and flows to the surface through the porous medium. It may also open wider channels, as the internal pressures obtained surpass the tensile strength of cometary ice. The outflowing gas carries with it grains of ice and dust, and thus can explain the large amounts of dust observed in the coma at 14.3 AU and beyond.

  9. NASA Glenn Propulsion Systems Lab: 2012 Inaugural Ice Crystal Cloud Calibration Procedure and Results

    NASA Technical Reports Server (NTRS)

    VanZante, Judith F.; Rosine, Bryan M.

    2014-01-01

    The inaugural calibration of the ice crystal and supercooled liquid water clouds generated in NASA Glenn's engine altitude test facility, the Propulsion Systems Lab (PSL) is reported herein. This calibration was in support of the inaugural engine ice crystal validation test. During the Fall of 2012 calibration effort, cloud uniformity was documented via an icing grid, laser sheet and cloud tomography. Water content was measured via multi-wire and robust probes, and particle sizes were measured with a Cloud Droplet Probe and Cloud Imaging Probe. The environmental conditions ranged from 5,000 to 35,000 ft, Mach 0.15 to 0.55, temperature from +50 to -35 F and relative humidities from less than 1 percent to 75 percent in the plenum.

  10. 1 Polar nephelometers for light scattering by ice crystals and aerosols: design and measurements

    E-print Network

    Liou, K. N.

    1 Polar nephelometers for light scattering by ice crystals and aerosols: design and measurements. 1.1. The scattering angle () is referenced from the direction of the incident light. The particle is the cosine-weighted integral of the light scattered from a particle, is a key parameter in radiative transfer

  11. Static charging of aircraft by collisions with ice crystals (+) A. J. Illingworth and S. J. Marsh

    E-print Network

    Paris-Sud XI, Université de

    803 Static charging of aircraft by collisions with ice crystals (+) A. J. Illingworth and S. J alloys used for aircraft manufacture varied by a factor of two. Further experiments are needed, Classification Physics Abstracts 92.60 1. Introduction. When aircraft fly through clouds they generally charge up

  12. OBSERVATIONS OF SNOW AND ICE CRYSTALS WITH LOW TEMPERATURE SCANNING ELECTRON MICROSCOPY (REVIEW)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This review summarizes the advantages of LTSEM for observations of samples of snow and ice by illustrating the type of surface information that is obtainable, the resolution that can be attained and how the depth of field allows one to observe crystals with significant topography. In addition, we i...

  13. Structural and spectroscopic characterization of mixed planetary ices.

    PubMed

    Plattner, Nuria; Lee, Myung Won; Meuwly, Markus

    2010-01-01

    Mixed ices play a central role in characterizing the origin, evolution, stability and chemistry of planetary ice surfaces. Examples include the polar areas of Mars, the crust of the Jupiter moon Europa, or atmospheres of planets and their satellites, particularly in the outer solar system. Atomistic simulations using accurate representations of the interaction potentials have recently shown to be suitable to quantitatively describe both, the mid- and the far-infrared spectrum of mixed H2O/CO amorphous ices. In this work, molecular dynamics simulations are used to investigate structural and spectroscopic properties of mixed and crystalline ices containing H2O, CO and CO2. Particular findings include: (a) the sensitivity of the water bending mode to the local environment of the water molecules which, together with structural insights from MD simulations, provides a detailed picture for the relationship between spectroscopy and structure; and (b) the sensitivity of the low-frequency spectrum to the structure of the mixed CO2/H2O ice. Specifically, for mixed H2O/CO2 ices with low water contents isolated water molecules are found which give rise to a band shifted by only 12 cm(-1) from the gas-phase value whereas for increasing water concentration (for a 1 : 1 mixture) the band progressively shifts to higher frequency because water clusters can form. More generally it is found that changes in the ice structure due to the presence of CO2 are larger compared to changes induced by the presence of CO and that this difference is reflected in the shape of the water bending vibration. Thus, the water bending vibration appears to be a suitable diagnostic for structural and chemical aspects of mixed ices. PMID:21302549

  14. Distributions of ice supersaturation and ice crystals from airborne observations in relation to upper tropospheric dynamical boundaries

    NASA Astrophysics Data System (ADS)

    Diao, Minghui; Jensen, Jorgen B.; Pan, Laura L.; Homeyer, Cameron R.; Honomichl, Shawn; Bresch, James F.; Bansemer, Aaron

    2015-05-01

    Ice supersaturation (ISS) is the prerequisite condition for cirrus cloud formation. To examine multiscale dynamics' influences on ISS formation, we analyze in situ aircraft observations (~200 m scale) over North America in coordinates relative to dynamical boundaries in the upper troposphere and lower stratosphere. Two case studies demonstrate that ISS formation is likely influenced by mesoscale uplifting, small-scale waves, and turbulence. A collective analysis of 15 flights in April-June 2008 shows that the top layers of ISS and ice crystal distributions are strongly associated with thermal tropopause height. In addition, the average occurrence frequencies of ISS and ice crystals on the anticyclonic side of the jet stream are ~1.5-2 times of those on the cyclonic side. By defining five cirrus evolution phases based on the spatial relationships between ice-supersaturated and in-cloud regions, we find that their peak occurrence frequencies are located at decreasing altitudes with respect to the thermal tropopause: (phase 1) clear-sky ISS around the tropopause, (phase 2) nucleation phase around 2 km below the tropopause, (phases 3 and 4) early and later growth phases around 6 km below the tropopause, and (phase 5) sedimentation/sublimation around 2-6 km below the tropopause. Consistent with this result, chemical tracer correlation analysis shows that the majority (~80%) of the earlier cirrus phases (clear-sky ISS and nucleation) occurs inside the chemical tropopause transition layer, while the later phases happen mostly below that layer. These results shed light on the role of dynamical environment in facilitating cirrus cloud formation and evolution.

  15. Structure of ice Ih by neutron diffraction

    SciTech Connect

    Kuhs, W.F.; Lehmann, M.S.

    1983-10-13

    High-resolution neutron diffraction studies of ice Ih (hexagonal ice) have been done at 60, 123, and 223 K. The molecular geometry found in previous studies is confirmed with an O-H length of 1.01 A and an H-O-H angle of 109.5/sup 0/. The thermal motion follows a harmonic oscillator behavior. The scattering density in the middle of the hydrogen bond indicates that the hydrogen atom motion extends beyond the midpoint of the oxygen-oxygen bond. 1 figure, 2 tables.

  16. Structure order, local potentials, and physical anomalies of water ice

    E-print Network

    Chang Q Sun

    2014-07-11

    Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron polarization discriminate water and ice from other usual materials in the physical anomalies. As a strongly correlated fluctuating system, water prefers the statistically mean of tetrahedrally-coordinated structure with a supersolid skin that is elastic, polarized, ice like, hydrophobic, with 3/4 density.

  17. Crystal structure analysis of intermetallic compounds

    NASA Technical Reports Server (NTRS)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.

    1968-01-01

    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  18. Elementary steps at the surface of ice crystals visualized by advanced optical microscopy.

    PubMed

    Sazaki, Gen; Zepeda, Salvador; Nakatsubo, Shunichi; Yokoyama, Etsuro; Furukawa, Yoshinori

    2010-11-16

    Due to the abundance of ice on earth, the phase transition of ice plays crucially important roles in various phenomena in nature. Hence, the molecular-level understanding of ice crystal surfaces holds the key to unlocking the secrets of a number of fields. In this study we demonstrate, by laser confocal microscopy combined with differential interference contrast microscopy, that elementary steps (the growing ends of ubiquitous molecular layers with the minimum height) of ice crystals and their dynamic behavior can be visualized directly at air-ice interfaces. We observed the appearance and lateral growth of two-dimensional islands on ice crystal surfaces. When the steps of neighboring two-dimensional islands coalesced, the contrast of the steps always disappeared completely. We were able to discount the occurrence of steps too small to detect directly because we never observed the associated phenomena that would indicate their presence. In addition, classical two-dimensional nucleation theory does not support the appearance of multilayered two-dimensional islands. Hence, we concluded that two-dimensional islands with elementary height (0.37 and 0.39 nm on basal and prism faces, respectively) were visualized by our optical microscopy. On basal and prism faces, we also observed the spiral growth steps generated by screw dislocations. The distance between adjacent spiral steps on a prism face was about 1/20 of that on a basal face. Hence, the step ledge energy of a prism face was 1/20 of that on a basal face, in accord with the known lower-temperature roughening transition of the prism face. PMID:20974928

  19. Surface structure, crystallographic and ice-nucleating properties of cellulose

    NASA Astrophysics Data System (ADS)

    Hiranuma, Naruki; Möhler, Ottmar; Kiselev, Alexei; Saathoff, Harald; Weidler, Peter; Shutthanandan, Shuttha; Kulkarni, Gourihar; Jantsch, Evelyn; Koop, Thomas

    2015-04-01

    Increasing evidence of the high diversity and efficient freezing ability of biological ice-nucleating particles is driving a reevaluation of their impact upon climate. Despite their potential importance, little is known about their atmospheric abundance and ice nucleation efficiency, especially non-proteinaceous ones, in comparison to non-biological materials (e.g., mineral dust). Recently, microcrystalline cellulose (MCC; non-proteinaceous plant structural polymer) has been identified as a potential biological ice-nucleating particle. However, it is still uncertain if the ice-nucleating activity is specific to the MCC structure or generally relevant to all cellulose materials, such that the results of MCC can be representatively scaled up to the total cellulose content in the atmosphere to address its role in clouds and the climate system. Here we use the helium ion microscopy (HIM) imaging and the X-ray diffraction (XRD) technique to characterize the nanoscale surface structure and crystalline properties of the two different types of cellulose (MCC and fibrous cellulose extracted from natural wood pulp) as model proxies for atmospheric cellulose particles and to assess their potential accessibility for water molecules. To complement these structural characterizations, we also present the results of immersion freezing experiments using the cold stage-based droplet freezing BINARY (Bielefeld Ice Nucleation ARaY) technique. The HIM results suggest that both cellulose types have a complex porous morphology with capillary spaces between the nanoscale fibrils over the microfiber surface. These surface structures may make cellulose accessible to water. The XRD results suggest that the structural properties of both cellulose materials are in agreement (i.e., P21 space group; a=7.96 Å, b=8.35 Å, c=10.28 Å) and comparable to the crystallographic properties of general monoclinic cellulose (i.e., Cellulose I?). The results obtained from the BINARY measurements suggest that there is no significant difference of the immersion ice nucleation activity of MCC and fibrous cellulose in supercooled water. Overall, our findings support the view that MCC may be a good proxy for inferring water uptake, wettability and ice nucleating properties of various cellulose materials. In addition, we discuss the ice-nucleating efficiencies of both cellulose samples and plant debris from the AIDA (Aerosol Interaction and Dynamics in the Atmosphere) chamber experiments in comparison to the BINARY results. The influence of the acid processing of cellulose on its ice nucleation propensity may also be discussed to further demonstrate their atmospheric relevancy. Acknowledgement: We acknowledge support by German Research Society (DFG) and Ice Nuclei research UnIT (FOR 1525 INUIT).

  20. Pore Structure and the Low Frequency Permittivity of Sea Ice

    NASA Astrophysics Data System (ADS)

    O'Sadnick, M.; Ingham, M.; Eicken, H.

    2014-12-01

    Field and laboratory measurements of the dielectric permittivity of first-year sea ice both show that below a frequency of about 10 Hz the real part of the relative permittivity (?') increases with decreasing frequency. Field measurements in Barrow, Alaska and McMurdo Sound suggest that this rise in low frequency ?' steepens as the ice warms, and is confined primarily to the upper 0.50m of the ice cover as it approaches maximum thickness. We propose that this behaviour may be related to membrane polarization occurring in the pore structure within the ice. With ice-liquid interfaces carrying a net charge, an electric double layer forms within the brine filled pores. Polarization occurs at grain boundaries, intragranular films and "necks" in the pore structure where the effective thickness of the double layer approaches the width of the pore resulting in differential transport of ions. This process is dependent on both the characteristic lengths and radii of pores relative to the length and radii of the "necks" or the geometry of inter/intragranular brine layers. By representing the measured dielectric permittivity in terms of a Cole-Cole model it is possible to show that the distribution of pore sizes evolves with temperature. Derived values of complex conductivity are also examined in relationship to the temporal evolution of pore geometry including smoothness of the pore-ice interface.

  1. Determination of Ice-Phase Water Capture Temperatures Using Isotopic Composition and Habits of Ice Crystals—Relevance to Snowpack Augmentation.

    NASA Astrophysics Data System (ADS)

    Warburton, Joseph A.

    1994-09-01

    The oxygen 18/oxygen 16 (18O/16O) and deuterium/hydrogen (D/H) ratios of snowmelt have been used for estimating the weighted mean temperatures in clouds where ice-phase water capture has occurred during the precipitation-forming process. The isotopic measurements were combined with ice crystal replication and microphotographic observations of primary ice crystal habits and degrees of riming. Measurements from two complete winter seasons have enabled the development of climatological databases of these ice-phase water capture temperatures for the central Sierra Nevada and the Snowy Mountains of Australia. The results are based on the linear relationships between the temperature of formation in the clouds of ice crystals grown by vapor deposition and the departures (18O, D) of the oxygen and hydrogen isotopic ratios in these crystals from the standard mean ocean water values. It was found that precipitation falling from orographic winter storms collects most of its water substance in the lower 1 2 km of the supercooled clouds. In the Sierra Nevada, average ice-phase water capture occurred around 10°C. In the Snowy Mountains the primary capture region appears to have an average temperature of 5°C with a secondary region centered on 12°C. Such databases may be useful when designing cloud-seeding projects in regions where snow is the principal form of precipitation.

  2. Seismicity within a propagating ice shelf rift: the relationship between icequake locations and ice shelf structure

    USGS Publications Warehouse

    Heeszel, David S.; Fricker, Helen A.; Bassis, Jeremy N.; O'Neel, Shad; Walter, Fabian

    2014-01-01

    Iceberg calving is a dominant mass loss mechanism for Antarctic ice shelves, second only to basal melting. An important known process involved in calving is the initiation and propagation of through-penetrating fractures called rifts; however, the mechanisms controlling rift propagation remain poorly understood. To investigate the mechanics of ice-shelf rifting, we analyzed seismicity associated with a propagating rift tip on the Amery Ice Shelf, using data collected during the Austral summers of 2004-2007. We investigated seismicity associated with fracture propagation using a suite of passive seismological techniques including icequake locations, back projection, and moment tensor inversion. We confirm previous results that show that seismicity is characterized by periods of relative quiescence punctuated by swarms of intense seismicity of one to three hours. However, even during periods of quiescence, we find significant seismic deformation around the rift tip. Moment tensors, calculated for a subset of the largest icequakes (MW?>?-2.0) located near the rift tip, show steeply dipping fault planes, horizontal or shallowly plunging stress orientations, and often have a significant volumetric component. They also reveal that much of the observed seismicity is limited to the upper 50?m of the ice shelf. This suggests a complex system of deformation that involves the propagating rift, the region behind the rift tip, and a system of rift-transverse crevasses. Small-scale variations in the mechanical structure of the ice shelf, especially rift-transverse crevasses and accreted marine ice, play an important role in modulating the rate and location of seismicity associated with propagating ice shelf rifts.

  3. Superheating of ice crystals in antifreeze protein solutions

    E-print Network

    Braslavsky, Ido

    their equilibrium melting point, and the maximum super- heating obtained was 0.44 °C. When melting commenced in this superheated regime, rapid melting of the crystals from a point on the surface was observed. This increase is known to occur even at temperatures below the bulk melting point (i.e., premelting) (5). Nevertheless

  4. Size and location of ice crystals in pork frozen by high-pressure-assisted freezing as compared to classical methods

    Microsoft Academic Search

    M. N. Martino; L. Otero; P. D. Sanz; N. E. Zaritzky

    1998-01-01

    In high-pressure-assisted freezing, samples are cooled under pressure (200 MPa) to ? 20 °C without ice formation then pressure is released (0.1 MPa) and the high super-cooling reached (approx. 20 °C), promotes uniform and rapid ice nucleation. The size and location of ice crystals in large meat pieces (Longissimus dorsi pork muscle) as a result of high-pressure-assisted freezing were compared

  5. New crystal structure maps for intermetallic compounds

    Microsoft Academic Search

    Yoshihisa Harada; Masahiko Morinaga; Jun-ichi Saito; Yasuharu Takagi

    1997-01-01

    New crystal structure maps have been proposed on the basis of the 0953-8984\\/9\\/38\\/008\\/img6 molecular orbital calculations of electronic structures. Two electronic parameters have been introduced and employed as new parameters for the classification of crystal structures. One is the bond order and the other is the d-orbital energy level of elements. Both of them change following the position of elements

  6. Defect structures in metallic photonic crystals

    SciTech Connect

    Oezbay, E.; Temelkuran, B. [Department of Physics, Bilkent University, Bilkent, Ankara 06533 (Turkey)] [Department of Physics, Bilkent University, Bilkent, Ankara 06533 (Turkey); Sigalas, M.; Tuttle, G.; Soukoulis, C.M.; Ho, K.M. [Ames Laboratory and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011 (United States)] [Ames Laboratory and Microelectronics Research Center, Iowa State University, Ames, Iowa 50011 (United States)

    1996-12-01

    We have investigated metallic photonic crystals built around a layer-by-layer geometry. Two different crystal structures (face-centered-tetragonal and tetragonal) were built and their properties were compared. We obtained rejection rates of 7{endash}8 dB per layer from both metallic crystals. Defect modes created by removing rods resulted in high peak transmission (80{percent}), and high quality factors (1740). Our measurements were in good agreement with theoretical simulations. {copyright} {ital 1996 American Institute of Physics.}

  7. Optical constants of ice Iwqh crystal at terahertz frequencies

    SciTech Connect

    Zhang, Chun; Lee, Kwang-Su; Zhang, X.-C.; Wei, Xing; Shen, Y. R.

    2001-07-23

    Terahertz time-domain spectroscopy was used to measure the refractive indices of Ih crystalline ice in the frequency range of 0.25--1.0 THz. With increasing frequency, the real part, n', of the refractive index increases from 1.787 to 1.793 at 243 K, and the imaginary part, n'', increases from 0.005 to 0.020. The temperature dependence of n' is less than 0.01%/K and that of n'' is {approx}1%/K. Our results connect smoothly to the data of Matsuoka and co-workers [T. Matsuoka, S. Fujita, and S. Mae, J. Appl. Phys. 80, 5884 (1996)] in the microwave range and the data in the far IR range, and can be well described by the existing theoretical models.

  8. Stacking disorder in ice I.

    PubMed

    Malkin, Tamsin L; Murray, Benjamin J; Salzmann, Christoph G; Molinero, Valeria; Pickering, Steven J; Whale, Thomas F

    2015-01-01

    Traditionally, ice I was considered to exist in two well-defined crystalline forms at ambient pressure: stable hexagonal ice (ice Ih) and metastable cubic ice (ice Ic). However, it is becoming increasingly evident that what has been called cubic ice in the past does not have a structure consistent with the cubic crystal system. Instead, it is a stacking-disordered material containing cubic sequences interlaced with hexagonal sequences, which is termed stacking-disordered ice (ice Isd). In this article, we summarise previous work on ice with stacking disorder including ice that was called cubic ice in the past. We also present new experimental data which shows that ice which crystallises after heterogeneous nucleation in water droplets containing solid inclusions also contains stacking disorder even at freezing temperatures of around -15 °C. This supports the results from molecular simulations, that the structure of ice that crystallises initially from supercooled water is always stacking-disordered and that this metastable ice can transform to the stable hexagonal phase subject to the kinetics of recrystallization. We also show that stacking disorder in ice which forms from water droplets is quantitatively distinct from ice made via other routes. The emerging picture of ice I is that of a very complex material which frequently contains stacking disorder and this stacking disorder can vary in complexity depending on the route of formation and thermal history. PMID:25380218

  9. A model predicting the evolution of ice particle size spectra and radiative properties of cirrus clouds. Part 2: Dependence of absorption and extinction on ice crystal morphology

    NASA Technical Reports Server (NTRS)

    Mitchell, David L.; Arnott, W. Patrick

    1994-01-01

    This study builds upon the microphysical modeling described in Part 1 by deriving formulations for the extinction and absorption coefficients in terms of the size distribution parameters predicted from the micro-physical model. The optical depth and single scatter albedo of a cirrus cloud can then be determined, which, along with the asymmetry parameter, are the input parameters needed by cloud radiation models. Through the use of anomalous diffraction theory, analytical expressions were developed describing the absorption and extinction coefficients and the single scatter albedo as functions of size distribution parameters, ice crystal shapes (or habits), wavelength, and refractive index. The extinction coefficient was formulated in terms of the projected area of the size distribution, while the absorption coefficient was formulated in terms of both the projected area and mass of the size distribution. These properties were formulated as explicit functions of ice crystal geometry and were not based on an 'effective radius.' Based on simulations of the second cirrus case study described in Part 1, absorption coefficients predicted in the near infrared for hexagonal columns and rosettes were up to 47% and 71% lower, respectively, than absorption coefficients predicted by using equivalent area spheres. This resulted in single scatter albedos in the near-infrared that were considerably greater than those predicted by the equivalent area sphere method. Reflectances in this region should therefore be underestimated using the equivalent area sphere approach. Cloud optical depth was found to depend on ice crystal habit. When the simulated cirrus cloud contained only bullet rosettes, the optical depth was 142% greater than when the cloud contained only hexagonal columns. This increase produced a doubling in cloud albedo. In the near-infrared (IR), the single scatter albedo also exhibited a significant dependence on ice crystal habit. More research is needed on the geometrical properties of ice crystals before the influence of ice crystal shape on cirrus radiative properties can be adequately understood. This study provides a way of coupling the radiative properties of absorption, extinction, and single scatter albedo to the microphysical properties of cirrus clouds. The dependence of extinction and absorption on ice crystal shape was not just due to geometrical differences between crystal types, but was also due to the effect these differences had on the evolution of ice particle size spectra. The ice particle growth model in Part 1 and the radiative properties treated here are based on analytical formulations, and thus represent a computationally efficient means of modeling the microphysical and radiative properties of cirrus clouds.

  10. An ab initio study of the OH stretching frequencies in ice II, ice VIII, and ice IX

    Microsoft Academic Search

    Sören Knuts; Lars Ojamäe; Kersti Hermansson

    1993-01-01

    Abinitio studies of the uncoupled, anharmonic OH and OD stretching frequency shifts in the three proton-ordered ice phases known, ice II, ice VIII, and ice IX, are presented. The ice structures are simulated by (H2O)5 supermolecules surrounded by point charges representing the correct crystal potentials. The calculations include electron correlation at the MP2 (DZP) level. For the eight different OH

  11. Particle habit in tropical ice clouds during CRYSTAL-FACE: Comparison of two remote sensing techniques with in situ observations

    Microsoft Academic Search

    H. Chepfer; V. Noel; P. Minnis; D. Baumgardner; L. Nguyen; G. Raga; M. J. McGill; P. Yang

    2005-01-01

    Ice crystal shapes in tropical ice clouds are estimated with two different remote sensing methods and compared with measurements from an in situ cloud aerosol spectrometer (CAS) during the Cirrus Regional Study of Tropical Anvils and Cirrus Layers-Florida Area Cirrus Experiment (CRYSTAL-FACE) campaign conducted in Florida during July 2002. The remote sensing techniques use dual-satellite reflectances and lidar linear depolarization

  12. Particle habit in tropical ice clouds during CRYSTAL-FACE: Comparison of two remote sensing techniques with in situ observations

    Microsoft Academic Search

    H. Chepfer; V. Noel; P. Minnis; D. Baumgardner; L. Nguyen; G. Raga; M. J. McGill; P. Yang

    2005-01-01

    Ice crystal shapes in tropical ice clouds are estimated with two different remote sensing methods and compared with measurements from an in situ cloud aerosol spectrometer (CAS) during the Cirrus Regional Study of Tropical Anvils and Cirrus Layers–Florida Area Cirrus Experiment (CRYSTAL-FACE) campaign conducted in Florida during July 2002. The remote sensing techniques use dual-satellite reflectances and lidar linear depolarization

  13. General equations for the motions of ice crystals and water drops in gravitational and electric fields

    NASA Technical Reports Server (NTRS)

    Nisbet, John S.

    1988-01-01

    General equations for the Reynolds number of a variety of types of ice crystals and water drops are given in terms of the Davies, Bond, and Knudsen numbers. The equations are in terms of the basic physical parameters of the system and are valid for calculating velocities in gravitational and electric fields over a very wide range of sizes and atmospheric conditions. The equations are asymptotically matched at the bottom and top of the size spectrum, useful when checking large computer codes. A numerical system for specifying the dimensional properties of ice crystals is introduced. Within the limits imposed by such variables as particle density, which have large deviations, the accuracy of velocities appears to be within 10 percent over the entire range of sizes of interest.

  14. Possible Evidence for Crystallization of Astrophysical Ice Analogs by Heavy and Energetic Cosmic Rays

    NASA Astrophysics Data System (ADS)

    Pilling, S.; Seperuelo Duarte, E.; da Silveira, E. F.; Rothard, H.; Domaracka, A.; Boduch, P.

    2011-05-01

    We present an experimental study about the alteration of the 3300 cm-1 band (?_1 vibration mode) in the infrared spectra of water-rich ices due to the bombardments with heavy, highly-charged, and energetic ions (15.7 MeV 16O5+; 46 MeV 58Ni13+). The experiments simulate the physical chemistry as well possible morphological changes induced by heavy-ion cosmic rays at water-rich astrophysical ices. The measurements were performed inside a high vacuum chamber at the heavy-ion accelerator GANIL (Grand Accelerateur National d'Ions Lourds) in Caen, France. The experiments employed pure amorphous water ice and mixed H_2O:CO_2 amorphous ices at 13 K. In-situ analysis was performed by a Fourier transform infrared spectrometer (FTIR) at different ion fluences. After the ion bombardment the center of this water band is shifted to lower frequencies (longer wavelength).We suggest this behavior may be attributed to the destruction of small water clusters (n=2,3), as well the production of larger clusters (n>5), both as a result of energy delivered by the fast ions (and its secondary electrons) along the neighborhood of the ion tracks inside the ices. The vibration of individual small water clusters are representative for the left wing of the ?_1 band in water ice while larger individual clusters are important for the right wing (lower energy). An experiment employing H_2O:CO_2 ice at 80 K, showing a small crystallization degree, does not show changes in the water ?_1 profile during the ion bombardment. The results suggest that a small degree of crystallization may be achieved in the amorphous astrophysical ices after the extensive bombardment with heavy and energetic ions. This may give us some clues about the crystalline water features observed at some cold regions in the interstellar medium such as the ices around young stellar objects, and also at some frozen surfaces of outer solar system bodies. Both regions are highly exposed to galactic cosmic rays.

  15. The mystery of low ice crystal numbers in the TTL and implications for the UTLS water vapor budget

    NASA Astrophysics Data System (ADS)

    Kraemer, M.; Spichtinger, P.

    2012-12-01

    Water vapour is the most important natural green house gas. However, in the stratosphere an increase in water vapour would possibly result in a net cooling of the earth-atmosphere system. The major entrance pathway of trace substances into the stratosphere is the tropical tropopause layer (TTL). The TTL water vapor budget, and thus the exchange between troposphere and stratosphere, depends crucially on the occurrence and properties of ice clouds in this cold region (T < 200 K). New observations indicate that very low ice crystal numbers frequently occur in the TTL. This phenomenon is not yet understood and is not compatible with the idea that homogeneous freezing of solution droplets is the major pathway of ice formation. These low ice number concentrations are consistent with observed persistent high ice supersaturations inside cold TTL cirrus clouds, which in turn control the exchange of water vapor with the stratosphere. Here, we reproduce in-situ measurements of frequencies of occurrence of ice crystal concentrations by extensive model simulations, driven by the special dynamical conditions in the TTL, namely the superposition of slow large-scale updrafts with high-frequency short waves. The simulations show that about 80% of the observed incidences of low ice crystal concentrations can be explained by 'classical' homogeneous ice nucleation in the very slow updrafts (< 1cm/s), about 19% stem from heterogeneous freezing, while the remaining of about 1% originates from homogeneous freezing in slightly faster updrafts (> 1cm/s). The mechanism limiting the ice crystal production from homogeneous freezing in an environment full of gravity waves is that freezing events are stalled -due to the shortness of the gravity waves- before a higher number concentration of ice crystals can be formed. Furthermore, the very few ice crystals cannot efficiently reduce the gas phase water vapor inside of the cirrus. As a result, high supersaturations can last for many hours thus hindering the downward transport of water by sedimenting ice crystals. Based on our new insights in both the low ice crystal numbers and subsequent persistent high supersatuartions, we propose to reasses the water transport to the stratosphere in the TTL.

  16. THE MECHANICAL PROPERTIES OF SINGLE CRYSTALS OF ICE AT LOW TEMPERATURES

    Microsoft Academic Search

    S. J. JONES; J. W. GLEN

    The mechanical properties of single crystals of ice have been investigated at various temperatures down to — 90 °C. Two methods have been used: creep tests in tension and constant strain-rate tests in compression. Results show that the activation energy for creep varies with temperature from 0.41 -_t 0.03 eV between — 50 °C and — 90 °C to 0.68

  17. The single-crystal, basal face of ice Ih investigated with sum frequency generation

    Microsoft Academic Search

    Henning Groenzin; Irene Li; Victoria Buch; Mary Jane Shultz

    2007-01-01

    Sum frequency generation spectroscopy has been used to investigate the hydrogen-bonded region of single-crystal, hexagonal ice in the temperature range of 113-178 K. The temperature and polarization dependences of the signal are used in conjunction with a recent theoretical model to suggest an interpretation of the bluest and reddest of the hydrogen-bonded peaks. The reddest feature is associated with strong

  18. Crystal structure refinement from electron diffraction data

    Microsoft Academic Search

    A. P. Dudka; A. S. Avilov; G. G. Lepeshov

    2008-01-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a

  19. Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature.

    PubMed

    Sellberg, J A; Huang, C; McQueen, T A; Loh, N D; Laksmono, H; Schlesinger, D; Sierra, R G; Nordlund, D; Hampton, C Y; Starodub, D; DePonte, D P; Beye, M; Chen, C; Martin, A V; Barty, A; Wikfeldt, K T; Weiss, T M; Caronna, C; Feldkamp, J; Skinner, L B; Seibert, M M; Messerschmidt, M; Williams, G J; Boutet, S; Pettersson, L G M; Bogan, M J; Nilsson, A

    2014-06-19

    Water has a number of anomalous physical properties, and some of these become drastically enhanced on supercooling below the freezing point. Particular interest has focused on thermodynamic response functions that can be described using a normal component and an anomalous component that seems to diverge at about 228 kelvin (refs 1-3). This has prompted debate about conflicting theories that aim to explain many of the anomalous thermodynamic properties of water. One popular theory attributes the divergence to a phase transition between two forms of liquid water occurring in the 'no man's land' that lies below the homogeneous ice nucleation temperature (TH) at approximately 232 kelvin and above about 160 kelvin, and where rapid ice crystallization has prevented any measurements of the bulk liquid phase. In fact, the reliable determination of the structure of liquid water typically requires temperatures above about 250 kelvin. Water crystallization has been inhibited by using nanoconfinement, nanodroplets and association with biomolecules to give liquid samples at temperatures below TH, but such measurements rely on nanoscopic volumes of water where the interaction with the confining surfaces makes the relevance to bulk water unclear. Here we demonstrate that femtosecond X-ray laser pulses can be used to probe the structure of liquid water in micrometre-sized droplets that have been evaporatively cooled below TH. We find experimental evidence for the existence of metastable bulk liquid water down to temperatures of 227(-1)(+2) kelvin in the previously largely unexplored no man's land. We observe a continuous and accelerating increase in structural ordering on supercooling to approximately 229 kelvin, where the number of droplets containing ice crystals increases rapidly. But a few droplets remain liquid for about a millisecond even at this temperature. The hope now is that these observations and our detailed structural data will help identify those theories that best describe and explain the behaviour of water. PMID:24943953

  20. Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature

    NASA Astrophysics Data System (ADS)

    Sellberg, J. A.; Huang, C.; McQueen, T. A.; Loh, N. D.; Laksmono, H.; Schlesinger, D.; Sierra, R. G.; Nordlund, D.; Hampton, C. Y.; Starodub, D.; Deponte, D. P.; Beye, M.; Chen, C.; Martin, A. V.; Barty, A.; Wikfeldt, K. T.; Weiss, T. M.; Caronna, C.; Feldkamp, J.; Skinner, L. B.; Seibert, M. M.; Messerschmidt, M.; Williams, G. J.; Boutet, S.; Pettersson, L. G. M.; Bogan, M. J.; Nilsson, A.

    2014-06-01

    Water has a number of anomalous physical properties, and some of these become drastically enhanced on supercooling below the freezing point. Particular interest has focused on thermodynamic response functions that can be described using a normal component and an anomalous component that seems to diverge at about 228 kelvin (refs 1,2,3 ). This has prompted debate about conflicting theories that aim to explain many of the anomalous thermodynamic properties of water. One popular theory attributes the divergence to a phase transition between two forms of liquid water occurring in the `no man's land' that lies below the homogeneous ice nucleation temperature (TH) at approximately 232 kelvin and above about 160 kelvin, and where rapid ice crystallization has prevented any measurements of the bulk liquid phase. In fact, the reliable determination of the structure of liquid water typically requires temperatures above about 250 kelvin. Water crystallization has been inhibited by using nanoconfinement, nanodroplets and association with biomolecules to give liquid samples at temperatures below TH, but such measurements rely on nanoscopic volumes of water where the interaction with the confining surfaces makes the relevance to bulk water unclear. Here we demonstrate that femtosecond X-ray laser pulses can be used to probe the structure of liquid water in micrometre-sized droplets that have been evaporatively cooled below TH. We find experimental evidence for the existence of metastable bulk liquid water down to temperatures of kelvin in the previously largely unexplored no man's land. We observe a continuous and accelerating increase in structural ordering on supercooling to approximately 229 kelvin, where the number of droplets containing ice crystals increases rapidly. But a few droplets remain liquid for about a millisecond even at this temperature. The hope now is that these observations and our detailed structural data will help identify those theories that best describe and explain the behaviour of water.

  1. The dependence of the single-scattering properties of small ice crystals on orientation average, particle shape, and wavelength

    NASA Astrophysics Data System (ADS)

    Um, J.; McFarquhar, G. M.

    2012-12-01

    Current methods of representing the bulk scattering properties of cirrus for numerical models and satellite retrieval algorithms require weighting the single-scattering properties of specific shapes and sizes of ice crystals by their observed concentrations. Thus, to determine the influence of cirrus on solar and infrared radiation, as required for climate studies, knowledge of the single-scattering properties of ice crystals is required. Except for a few large ice crystals, most ice crystals do not have preferred orientations. Thus, the corresponding single-scattering properties of ice crystals used for numerical models and remote sensing retrievals are typically calculated assuming random orientations. The Euler's angle, selected using a random number generator, has been exclusively used to determine crystals' orientation for such calculations. When more orientations are used to determine the mean scattering properties, the scattering properties are determined with higher accuracy. However, computational resources limit the number of orientations that can be used in these calculations. Past studies used several efficient orientation-averaging schemes (e.g., quasi-Monte-Carlo and optimal cubature on the sphere) for calculating light scattering properties. These studies mainly focused on small sizes and considered relatively simple shapes, such as spheres and sphere aggregates. Atmospheric ice crystals are non-spherical and their sizes are much larger than those studied previously. In this study, the minimum numbers of orientations needed to determine the single-scattering properties of four different realistically shaped atmospheric ice crystals (i.e., column, droxtal, Gaussian random sphere, and budding Bucky ball) with predefined accuracy levels are determined using the Amsterdam discrete dipole approximation (ADDA) ver. 1.0. The results of the calculations are also used to quantify how the scattering and absorption efficiency, the single-scattering albedo, asymmetry parameter, and scattering phase function depend on sphericity, a parameter that is defined as the ratio of the surface area of a sphere with the same volume of given particle to the surface area of the particle. To generate the random orientations of ice crystals, the Euler's angles are selected using a quasi-Monte-Carlo method that uses a number sequence instead of a random number generator; its efficiency is compared with that of the internal orientation average method of ADDA. Further, simulations with varying sizes of ice crystals determine the influences of ice crystal size on the minimum number of orientations required to achieve the desired accuracy of the single-scattering properties. The results are reported for three different wavelengths of incident light, non-absorbing (0.55 ?m), moderate absorbing (3.78 ?m), and strongly absorbing (11 ?m).

  2. Ab initio molecular crystal structures, spectra, and phase diagrams.

    PubMed

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling illustrations of their unprecedented power in addressing some of the outstanding problems of solid-state chemistry, high-pressure chemistry, or geochemistry. They are the structure and spectra of ice Ih, in particular, the origin of two peaks in the hydrogen-bond-stretching region of its inelastic neutron scattering spectra, a solid-solid phase transition from CO2-I to elusive, metastable CO2-III, pressure tuning of Fermi resonance in solid CO2, and the structure and spectra of solid formic acid, all at the level of second-order Møller-Plesset perturbation theory or higher. PMID:24754304

  3. crystal: growth, crystal structure perfection, piezoelectric, and acoustic properties

    NASA Astrophysics Data System (ADS)

    Roshchupkin, Dmitry; Ortega, Luc; Plotitcyna, Olga; Irzhak, Dmitry; Emelin, Evgenii; Fahrtdinov, Rashid; Alenkov, Vladimir; Buzanov, Oleg

    2014-09-01

    A five-component crystal of lanthanum-gallium silicate group La3Ga5.3Ta0.5Al0.2O14 (LGTA) was grown by the Czochralski method. The LGTA crystal possesses unique thermal properties and substitution of Al for Ga in the unit cell leads to a substantial increase of electrical resistance at high temperatures. The unit cell parameters of LGTA were determined by powder diffraction. X-ray topography was used to study the crystal structure perfection: the growth banding normal to the growth axis were visualized. The independent piezoelectric constants d 11 and d 14 were measured by X-ray diffraction in the Bragg and Laue geometries. Excitation and propagation of surface acoustic waves were studied by the double-crystal X-ray diffraction at the BESSY II synchrotron radiation source. The analysis of the diffraction spectra of acoustically modulated crystals permitted the determination of the velocity of acoustic wave propagation and the power flow angles in different acoustic cuts of the LGTA crystal.

  4. High-frequency microwave anti-\\/de-icing system for carbon-reinforced airfoil structures

    Microsoft Academic Search

    Lambert Feher; Manfred Thumm

    2001-01-01

    An aircraft may be subjected to icing for a variety of meteorological reasons during the flight. Ice formation on the plane and in particular on the aerodynamically carrying structures adversely affects the flight behaviour. Conventional de-icing methods for aluminum wings are characterised by a high energy consumption during the flight and slow ice melting due to thermal diffusion of the

  5. Sea Ice

    NSDL National Science Digital Library

    In this resource, students will discover that there are notable differences between sea ice and fresh-water ice, such as density. In on segment, students learn that the first sign of freezing on the sea is an oily appearance of the water caused by the formation of needle-like crystals. The site explains the relationship between growth and the rate at which heat flows from the water and that the ice pack can alter its shape and dimension due to the movement of winds, currents, thermal expansion, and contraction of the ice. Types of ice described here include new ice, nilas, young ice, first-year ice, and old ice while the forms of ice covered include pancake ice, brash ice, ice cake, floe, and fast ice. The site also explains the meteorological and oceanographic factors that control the amount and movement of ice.

  6. Crystal structure of meteoritic schreibersites: determination of absolute structure

    NASA Astrophysics Data System (ADS)

    Skála, Roman; Císa?ová, Ivana

    Minerals of the schreibersite nickelphosphide series (Fe,Ni)3P crystallize in the non-centrosymmetric space group Ibar 4. As a consequence, they can possess two different spatial arrangements of the constituting atoms within the unit cell, related by the inversion symmetry operation. Here, we present the crystal structure refinements from single crystal X-ray diffraction data for schreibersite grains from iron meteorites Acuña, Carlton, Hex River Mts. (three different crystals), Odessa (two different crystals), Sikhote Alin, and Toluca aiming for the determination of the absolute structure of the examined crystals. The crystals studied cover the composition range from 58 mol% to 80 mol% Fe3P end-member. Unit-cell parameter a and volume of the unit cell V, as well as certain topological structural parameters tightly correlate with Fe3P content. Unit-cell parameter c, on the other hand, does not show such strong correlation. Eight of the nine crystal structure refinements allowed unambiguous absolute structure assignment. The single crystal extracted from Toluca is, however, of poor quality and consequently the structure refinement did not provide as good results as the rest of the materials. Also, this crystal has only weak inversion distinguishing power to provide unequivocal absolute structure determination. Six of the eight unambiguous absolute structure determinations indicated inverted atomic arrangement compared to that reported in earlier structure refinements (here called standard). Only two grains, one taken from Odessa iron and the other from the Hex River Mts. meteorite, reveal the dominance of standard crystal structure setting.

  7. Ultrafast Electron Dynamics at Alkali/Ice Structures

    E-print Network

    Wolf, Martin

    Ultrafast Electron Dynamics at Alkali/Ice Structures Adsorbed on a Metal Surface Im Fachbereich or indirectly via the hydrogen bonded water molecules. In both cases the presence of the alkali influences, which can mediate chemical reactions by dissociative electron attachment (DEA). The influence of alkali

  8. Crystal Structure and Orientation in Thin Films

    Microsoft Academic Search

    G. I. Finch; A. G. Quarrell

    1933-01-01

    IN crystal growth, the well-known phenomenon of pseudomorphism extends to all three dimensions. Recently we have found that thin films of aluminium on platinum, of zinc oxide on zinc and of magnesium oxide on magnesium possess abnormal crystal structures. For example, aluminium, normally of face-centred cubic structure (a = 4.05 A.), when deposited as a sufficiently thin layer on face-centred

  9. Measurements of Ice Crystal Growth Rates in Air at -5C and -10C K. G. Libbrecht and H. M. Arnold

    E-print Network

    Libbrecht, Kenneth G.

    Measurements of Ice Crystal Growth Rates in Air at -5C and -10C K. G. Libbrecht and H. M. Arnold to: kgl@caltech.edu Abstract. We present experiments investigating the growth of ice crystals from understand the surface molecular dynamics that determine crystal growth rates and morphologies. [The figures

  10. Communication: Anti-icing characteristics of superhydrophobic surfaces investigated by quartz crystal microresonators

    NASA Astrophysics Data System (ADS)

    Lee, Moonchan; Yim, Changyong; Jeon, Sangmin

    2015-01-01

    We investigated the anti-icing characteristics of superhydrophobic surfaces with various morphologies by using quartz crystal microresonators. Anodic aluminum oxide (AAO) or ZnO nanorods were synthesized directly on gold-coated quartz crystal substrates and their surfaces were rendered hydrophobic via chemical modifications with octyltrichlorosilane (OTS), octadecyltrichlorosilane (ODS), or octadecanethiol (ODT). Four different hydrophobic nanostructures were prepared on the quartz crystals: ODT-modified hydrophobic plain gold (C18-Au), an OTS-modified AAO nanostructure (C8-AAO), an ODS-modified AAO nanostructure (C18-AAO), and ODT-modified ZnO nanorods (C18-ZnO). The water contact angles on the C18-Au, C8-AAO, C18-AAO, and C18-ZnO surfaces were measured to be 91.4°, 147.2°, 156.3°, and 157.8°, respectively. A sessile water droplet was placed on each quartz crystal and its freezing temperature was determined by monitoring the drastic changes in the resonance frequency and Q-factor upon freezing. The freezing temperature of a water droplet was found to decrease with decreases in the water contact radius due to the decreases in the number of active sites available for ice nucleation.

  11. Ice friction: The effects of surface roughness, structure, and hydrophobicity

    SciTech Connect

    Kietzig, Anne-Marie; Hatzikiriakos, Savvas G.; Englezos, Peter [Department of Chemical and Biological Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z3 (Canada)

    2009-07-15

    The effect of surface roughness, structure, and hydrophobicity on ice friction is studied systematically over a wide range of temperature and sliding speeds using several metallic interfaces. Hydrophobicity in combination with controlled roughness at the nanoscale is achieved by femtosecond laser irradiation to mimic the lotus effect on the slider's surface. The controlled roughness significantly increases the coefficient of friction at low sliding speeds and temperatures well below the ice melting point. However, at temperatures close to the melting point and relatively higher speeds, roughness and hydrophobicity significantly decrease ice friction. This decrease in friction is mainly due to the suppression of capillary bridges in spite of the presence of surface asperities that facilitate their formation. Finally, grooves oriented in the sliding direction also significantly decrease friction in the low velocity range compared to scratches and grooves randomly distributed over a surface.

  12. Structures of cyano-biphenyl liquid crystals

    NASA Technical Reports Server (NTRS)

    Chu, Yuan-Chao; Tsang, Tung; Rahimzadeh, E.; Yin, L.

    1989-01-01

    The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

  13. Ice crystal shape effects on solar radiative properties of Arctic mixed-phase clouds—Dependence on microphysical properties

    NASA Astrophysics Data System (ADS)

    Ehrlich, André; Wendisch, Manfred; Bierwirth, Eike; Herber, Andreas; Schwarzenböck, Alfons

    Based on 1-year cloud measurements with radar and microwave radiometer broadband solar radiative transfer simulations were performed to quantify the impact of different ice crystal shapes of Arctic mixed-phase clouds on their radiative properties (reflectance, transmittance and absorptance). The ice crystal shape effects were investigated as a function of microphysical cloud properties (ice volume fraction fi, ice and liquid water content IWC and LWC, mean particle diameter DmI and DmW of ice/water particle number size distributions, NSDs). The required NSDs were statistically derived from radar data. The NSD was composed of a liquid and a solid mode defined by LWC, DmW (water mode) and IWC, DmI (ice mode). It was found that the ratio of DmI and DmW determines the magnitude of the shape effect. For mixed-phase clouds with DmI ? 27 ?m a significant shape effect was obtained. The shape effect was almost insensitive with regard to the solar zenith angle, but highly sensitive to the ice volume fraction of the mixed-phase cloud. For mixed-phase clouds containing small ice crystals ( DmI ? 27 ?m) and high ice volume fractions ( fi > 0.5) crystal shape is crucial. The largest shape effects were observed assuming aggregates and columns. If the IWC was conserved the shape effect reaches values up to 0.23 in cloud reflectance and transmittance. If the ice mode NSD was kept constant only a small shape effect was quantified (? 0.04).

  14. Ice

    NSDL National Science Digital Library

    Harris, Kathryn Louise.

    When a chunk of ice "twice the size of Manhattan" broke away from the northernmost part of the Antarctic Peninsula in February, ice was at the forefront of scientific news. Now, with the spectacular discovery of bacteria in Antarctic ice and with new evidence of slush beneath the frozen surface of Jupiter's moon Europa, water in its frozen form is once again in the news. The discovery of living organisms in the Antarctic ecosystem, described in the June 26, 1998 issue of Science, is significant because it presents a model for "how life may have arisen and persisted on other worlds." Scientists speculate that if organisms can thrive in the hard ice of Antarctica, they may possibly have done so on Europa and Mars. Galileo's closest approach to Europa occurred on July 21, 1998, offering new images of ice in space. The nine sites listed offer insights and details of the recent findings and discoveries related to ice.

  15. blowing snow as a source of ice crystals in supercooled orographic clouds

    NASA Astrophysics Data System (ADS)

    Geerts, Bart; Pokharel, Binod; Chu, Xia

    2015-04-01

    Winter storms are often accompanied by strong winds, especially over complex terrain. Under such conditions freshly fallen snow readily can be suspended. Most of that snow will be redistributed across the landscape (e.g. behind obstacles), but some may be lofted into the turbulent boundary layer, and even in the free atmosphere in areas of boundary layer separation near terrain crests, or in hydraulic jumps. These ice crystals, presumably mostly small, fractured particles, may enhance snow growth in clouds. This may explain why shallow orographic clouds, with cloud top temperatures too high for significant ice initiation, can produce (light) snowfall with remarkable persistence. Airborne radar and lidar data are presented to demonstrate the presence of blowing snow, boundary layer separation, and the glaciation of a shallow supercooled orographic cloud. Further evidence for the presence of blowing snow comes from a comparison between flight level (~700 m AGL) and ground-level snow size distributions. We will also present a parameterization for the aerial injection of ice crystals from the surface, as implemented in WRF.

  16. Polarization lidar observations of backscatter phase matrices from oriented ice crystals and rain.

    PubMed

    Hayman, Matthew; Spuler, Scott; Morley, Bruce

    2014-07-14

    Oriented particles can exhibit different polarization properties than randomly oriented particles. These properties cannot be resolved by conventional polarization lidar systems and are capable of corrupting the interpretation of depolarization ratio measurements. Additionally, the typical characteristics of backscatter phase matrices from atmospheric oriented particles are not well established. The National Center for Atmospheric Research High Spectral Resolution Lidar was outfitted in spring of 2012 to measure the backscatter phase matrix, allowing it to fully characterize the polarization properties of oriented particles. The lidar data analyzed here considers operation at 4°, 22° and 32° off zenith in Boulder, CO, USA (40.0°N,105.2°W). The HSRL has primarily observed oriented ice crystal signatures at lidar tilt angles near 32° off zenith which corresponds to an expected peak in backscatter from horizontally oriented plates. The maximum occurrence frequency of oriented ice crystals is measured at 5 km, where 2% of clouds produced significant oriented ice signatures by exhibiting diattenuation in their scattering matrices. The HSRL also observed oriented particle characteristics of rain at all three tilt angles. Oriented signatures in rain are common at all three tilt angles. As many as 70% of all rain observations made at 22° off zenith exhibited oriented signatures. The oriented rain signatures exhibit significant linear diattenuation and retardance. PMID:25090513

  17. Structure prediction for molecular crystals using evolutionary algorithms: methodology and applications

    NASA Astrophysics Data System (ADS)

    Zhu, Qiang

    2011-03-01

    Evolutionary crystal structure prediction proved to be a powerful approach in determining the atomic crystal structure of materials. Here, we present a specifically designed algorithm for the prediction of the structure of molecular crystals. The main feature of this new approach is that each molecule is treated as a whole body, which drastically reduces the search space and improves the efficiency, but necessitates the introduction of new variation operators described here. We illustrate the efficiency of this approach by a search for ice (H2O) structures at zero pressure and temperature, which easily finds the structures of ice Ih and Ic, as well as the thermodynamically stable at these conditions ice XI. We successfully apply this method to finding the hitherto unknown structures of plastic phases of methane at high pressure. These structures are distinguished by an icosahedral packing of the molecules, and are likely candidate solutions for methane A and B. The author thanks Intel Corporation, Research Foundation of Stony Brook University, Rosnauka (Russia,contract 02.740.11.5102), and DARPA (grant 54751) for funding.

  18. Surface structure of potassium dichromate (KBC) crystals

    NASA Astrophysics Data System (ADS)

    Reedijk, M. F.; Arsic, J.; Kaminski, D.; van Enckevort, W. J. P.; Vlieg, E.

    2003-02-01

    We present a surface X-ray diffraction study of the {0 0 1} faces of potassium dichromate crystals in a humid environment. An etch-resistant layer develops in such an environment, which prevents the crystal from etching in a low-solubility solution. This layer is shown to be amorphous and is likely to be permeable for water molecules. The interface between the crystal and the amorphous layer is atomically flat. The crystal surface is not reconstructed, showing a potassium termination. The atomic structure of the surface is influenced by the relative humidity (RH), at 40% RH the top layer of molecules is expanded while at 100% RH these molecules are compressed. A first indication is given of a structural difference between the (0 0 1) and ( 0 0 1¯) faces, which is relevant for understanding the hypomorphism exhibited by this system.

  19. Crystal structure refinement from electron diffraction data

    Microsoft Academic Search

    A. P. Dudka; A. S. Avilov; G. G. Lepeshov

    2008-01-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on\\u000a polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction\\u000a from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave\\u000a method, which takes into account multibeam scattering, and a

  20. Specific features of quartz crystals lamellar structure

    Microsoft Academic Search

    N. M. Bauer; A. P. Pogrebnyak; S. N. Abdrafikov; N. A. Mamaev; B. V. Shulgin

    1995-01-01

    This report gives results of experimental investigations of the structural Al distribution in quartz crystals grown on seeds making desired angles with the face {101¯0} (nonsingular faces (NF) of the zone [0001]). It has previously been shown that regeneration growth pyramids of these crystals possess a stepped growth surface formed by faces {1¯120} and {101¯0}. Moreover, certain relationships between the

  1. Photonic crystal structures in sensing technology

    NASA Astrophysics Data System (ADS)

    Bjarklev, Anders; Jensen, Jesper B.; Riishede, Jesper; Broeng, Jes; Laegsgaard, J.; Tanggaard Larsen, T.; Sorensen, Thorkild; Hougaard, Kristian; Bang, Ole

    2004-06-01

    Photonic crystal materials and waveguides have since their appearance in 1987 attracted very much attention from the scientific community. From being a more academia discipline, new components and functionalities have emerged, and photonic crystals have today started to enter the field of commercial devices. Especially the photonic crystal fiber (PCF) with its lattice of air holes running along the length of the fiber has matured, and the technology provides a large variety of novel optical properties and improvements compared to standard optical fibers. With respect to optical sensors, the photonic crystal structures have several important properties. First of all the wavelength-scale periodically-arranged material structures provide completely new means of fabricating tailored optical properties either using modified total internal reflection or the photonic bandgap effect. Secondly, the new materials with numerous micro- or even nano-scale structures and voids allow for superior mode control, use of polarization properties, and even more a the potential of close interaction between optical field and the material under test. The present paper will be using the example of the relatively mature photonic crystal fiber to discuss the fundamental optical properties of the photonic crystals, and recent examples of their use as optical sensors will be reviewed.

  2. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

    E-print Network

    Alfè, Dario

    for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIIIEnergy benchmarks for water clusters and ice structures from an embedded many-body expansion M. J://jcp.aip.org/authors #12;THE JOURNAL OF CHEMICAL PHYSICS 139, 114101 (2013) Energy benchmarks for water clusters and ice

  3. Hydration of the lower stratosphere by ice crystal geysers over land convective systems

    NASA Astrophysics Data System (ADS)

    Khaykin, S.; Pommereau, J.-P.; Korshunov, L.; Yushkov, V.; Nielsen, J.; Larsen, N.; Christensen, T.; Garnier, A.; Lukyanov, A.; Williams, E.

    2009-03-01

    The possible impact of deep convective overshooting over land has been explored by six simultaneous soundings of water vapour, particles and ozone in the lower stratosphere next to Mesoscale Convective Systems (MCSs) during the monsoon season over West Africa in Niamey, Niger in August 2006. The water vapour measurements were carried out using a fast response FLASH-B Lyman-alpha hygrometer. The high vertical resolution observations of the instrument show the presence of accumulation of enhanced water vapour layers between the tropopause at 370 K and the 420 K level. Most of these moist layers are shown connected with overshooting events occurring upwind as identified from satellite IR images over which the air mass probed by the sondes passed during the three previous days. In the case of a local overshoot identified by echo top turrets above the tropopause by the MIT C-band radar also in Niamey, tight coincidence was found between enhanced water vapour, ice crystal and ozone dip layers indicative of fast uplift of tropospheric air across the tropopause. The water vapour mixing ratio in the enriched layers exceeds frequently by 1-3 ppmv the average 6 ppmv saturation ratio at the tropopause and by up to 7 ppmv in the extreme case of local storm in coincidence with the presence of ice crystals. The presence of such layers strongly suggests hydration of the lower stratosphere by geyser-like injection of ice particles over overshooting turrets. The pile-like increase of water vapour up to 19 km seen by the high-resolution hygrometer during the season of maximum temperature of the tropopause, suggests that the above hydration mechanism may contribute to the summer maximum moisture in the lower stratosphere. If this interpretation is correct, hydration by ice geysers across the tropopause might be an important contributor to the stratospheric water vapour budget.

  4. Electromagnetic scattering and absorption by thin walled dielectric cylinders with application to ice crystals

    NASA Technical Reports Server (NTRS)

    Senior, T. B. A.; Weil, H.

    1977-01-01

    Important in the atmospheric heat balance are the reflection, transmission, and absorption of visible and infrared radiation by clouds and polluted atmospheres. Integral equations are derived to evaluate the scattering and absorption of electromagnetic radiation from thin cylindrical dielectric shells of arbitrary cross section when irradiated by a plane wave of any polarization incident in a plane perpendicular to the generators. Application of the method to infinitely long hexagonal cylinders has yielded numerical scattering and absorption data which simulate columnar sheath ice crystals. It is found that the numerical procedures are economical for cylinders having perimeters less than approximately fifteen free-space wavelengths.

  5. Data mining chemistry and crystal structure

    NASA Astrophysics Data System (ADS)

    Yang, Lusann W.

    The availability of large amounts of data generated by high-throughput computing and experimentation has generated interest in the application of machine learning techniques to materials science. Machine learning of materials behavior requires the use of feature vectors that capture compositional or structural information influence a target property. We present methods for assessing the similarity of compositions, substructures, and crystal structures. Similarity measures are important for the classification and clustering of data points, allowing for the organization of data and the prediction of materials properties. The similarity functions between ions, compositions, substructures and crystal structure are based upon a data-mined probability with which two ions will substitute for each other within the same structure prototype. The composition similarity is validated via the prediction of crystal structure prototypes for oxides from the Inorganic Crystal Structure Database. It performs particularly well on the quaternary oxides, predicting the correct prototype within 5 guesses 90% of the time. The sustructural similarity is validated via the prediction of Li insertion sites in the oxides; it finds all of the Li sites with less than 8 incorrect guesses 90% of the time.

  6. Crystal structure of anagyrine perchlorate.

    PubMed

    Turgunov, Kambarali K; Rakhimov, Shukhrat B; Vinogradova, Valentina I; Tashkhodjaev, Bakhodir

    2015-05-01

    The title mol-ecular salt, C15H21N2O(+)·ClO4 (-), crystallizes with four cations (A, B, C and D) and four anions in the chiral unit cell (space group P21). The alkaloid was isolated from the aerial parts of Genista Hispanica collected in the Samarkand region of Uzbekistan. Each cation is protonated at the N atom that bridges the alkaloid rings C and D. In each cation, ring A is almost planar and ring B adops a sofa conformation with the methyl-ene group bridging to the C ring as the flap. Rings C and D adopt chair conformations with a cis ring junction in all four cations. In the crystal, A+B and C+D dimeric pairs linked by pairs of N-H?O hydrogen bonds are observed, which generate R 2 (2)(16) loops in each case. The dimers are consolidated by weak aromatic ?-? stacking inter-actions between the A rings [centroid-centroid distances = 3.913?(3) and 3.915?(3)?Å]. PMID:25995939

  7. Crystal structure and chirality of natural floridoside.

    PubMed

    Simon-Colin, Christelle; Michaud, François; Léger, Jean-Michel; Deslandes, Eric

    2003-10-31

    The crystal structure and absolute configuration of natural floridoside (2-O-alpha-D-galactopyranosylglycerol) were determined by single-crystal X-ray diffraction analysis. The space group is orthorhombic P2(1)2(1)2(1) with Z=4, a=4.885(1), b=9.734(1), c=23.886(2) A at 296 +/- 2 K. The structure was solved by a direct method and refined to R=0.0351 from 1914 reflections of Cu Kalpha radiation. PMID:14572727

  8. A discussion of mechanisms proposed to explain habit changes of vapor-grown ice crystals

    NASA Astrophysics Data System (ADS)

    Levi, Laura; Nasello, Olga B.

    In the present work, surface kinetics processes that can contribute to the growth behavior of ice crystals from the vapor phase are revised and proposed interpretations of crystal habit changes are discussed. Following the main initial papers on this subject by Hallet, Mason et al. and Kobayashi, relationships are considered between linear growth rate and step velocity. More recent results obtained by Sei and Gonda (SG2) for molecular steps naturally formed on basal and prism surfaces are shown to confirm Hallet's interpretation of previous curves obtained for the velocity of giant steps that were artificially formed on basal surfaces only. The different behavior of the condensation coefficient ?( T) characterizing growth in pure water vapor, observed by Lamb and Scott for surfaces intersecting a substrate and by Sei and Gonda for free surfaces, is discussed by considering that ? is the product of the adsorption and accommodation coefficients ? and ?, respectively. It is noted that, as in previous works, ?=1 was assumed, the variations of ? discussed to interpret crystal habit changes were made to coincide with variations of ?. However, Sei and Gonda's results show that in the temperature range where crystal habit changes are observed, values of ?( T)?1 are found. As these depend on surface orientation, they should play an important role in the phenomenon. The dependence of crystal habits on two-dimensional nucleation is also discussed on the basis of measurements carried out by Nelson and Knight of the critical supersaturation ?cr on the basal and prism surfaces. A possible relationship between the curves for ?cr( T) and those of ?( T) derived from Sei and Gonda's results is suggested. The mechanisms determining the large anisotropy exhibited by crystals grown in atmospheric conditions are discussed by taking into account that the growth rate curves R( T) on the basal and prism surfaces show a correlation between maximum and minimum values, which are not observed for crystals grown in pure vapor.

  9. Computing stoichiometric molecular composition from crystal structures

    PubMed Central

    Gražulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Okuli?-Kazarinas, Mykolas

    2015-01-01

    Crystallographic investigations deliver high-accuracy information about positions of atoms in crystal unit cells. For chemists, however, the structure of a molecule is most often of interest. The structure must thus be reconstructed from crystallographic files using symmetry information and chemical properties of atoms. Most existing algorithms faithfully reconstruct separate molecules but not the overall stoichiometry of the complex present in a crystal. Here, an algorithm that can reconstruct stoichiometrically correct multimolecular ensembles is described. This algorithm uses only the crystal symmetry information for determining molecule numbers and their stoichiometric ratios. The algorithm can be used by chemists and crystallographers as a standalone implementation for investigating above-molecular ensembles or as a function implemented in graphical crystal analysis software. The greatest envisaged benefit of the algorithm, however, is for the users of large crystallographic and chemical databases, since it will permit database maintainers to generate stoichiometrically correct chemical representations of crystal structures automatically and to match them against chemical databases, enabling multidisciplinary searches across multiple databases.

  10. Solitons and domain structure in elastic crystals with a microstructure

    Microsoft Academic Search

    G. A. Maugin

    Elastic crystals with a microstructure include ferroelectric crystals, ferromagnetic crystals and crystals with internal mechanical degrees of freedom. In recent works concerning the discrete or continuum modelling of the behavior of such elastic crystals, we have been able to delineate general descriptive framework in which,using the concepts of solitary waves and solitons, the dynamics of simple structures in domains and

  11. Ice formation and growth shape bacterial community structure in Baltic Sea drift ice.

    PubMed

    Eronen-Rasimus, Eeva; Lyra, Christina; Rintala, Janne-Markus; Jürgens, Klaus; Ikonen, Vilma; Kaartokallio, Hermanni

    2015-02-01

    Drift ice, open water and under-ice water bacterial communities covering several developmental stages from open water to thick ice were studied in the northern Baltic Sea. The bacterial communities were assessed with 16S rRNA gene terminal-restriction fragment length polymorphism and cloning, together with bacterial abundance and production measurements. In the early stages, open water and pancake ice were dominated by Alphaproteobacteria and Actinobacteria, which are common bacterial groups in Baltic Sea wintertime surface waters. The pancake ice bacterial communities were similar to the open-water communities, suggesting that the parent water determines the sea-ice bacterial community in the early stages of sea-ice formation. In consolidated young and thick ice, the bacterial communities were significantly different from water bacterial communities as well as from each other, indicating community development in Baltic Sea drift ice along with ice-type changes. The thick ice was dominated by typical sea-ice genera from classes Flavobacteria and Gammaproteobacteria, similar to those in polar sea-ice bacterial communities. Since the thick ice bacterial community was remarkably different from that of the parent seawater, results indicate that thick ice bacterial communities were recruited from the rarer members of the seawater bacterial community. PMID:25764550

  12. Crystal structure of 9-methacryloylanthracene

    PubMed Central

    Agrahari, Aditya; Wagers, Patrick O.; Schildcrout, Steven M.; Masnovi, John; Youngs, Wiley J.

    2015-01-01

    In the title compound, C18H14O, with systematic name 1-(anthracen-9-yl)-2-methyl­prop-2-en-1-one, the ketonic C atom lies 0.2030?(16)?Å out of the anthryl-ring-system plane. The dihedral angle between the planes of the anthryl and methacryloyl moieties is 88.30?(3)° and the stereochemistry about the Csp 2—Csp 2 bond in the side chain is transoid. In the crystal, the end rings of the anthryl units in adjacent mol­ecules associate in parallel–planar orientations [shortest centroid–centroid distance = 3.6320?(7)?Å]. A weak hydrogen bond is observed between an aromatic H atom and the O atom of a mol­ecule displaced by translation in the a-axis direction, forming sheets of parallel-planar anthryl groups packing in this direction.

  13. Three separate classes of bacterial ice nucleation structures.

    PubMed Central

    Turner, M A; Arellano, F; Kozloff, L M

    1990-01-01

    Studies of the properties of the ice nucleation structure exposed on the surfaces of various bacteria such as Pseudomonas syringae, Erwinia herbicola, or various strains of Ice+ recombinant Escherichia coli have shown that there are clearly three major related but chemically distinct types of structures on these cells. First, the ability of Ice+ cells to nucleate super-cooled D2O has been examined, and it has been found that this ability (relative to the ability of the same cells to nucleate super-cooled H2O) exhibited three characteristic nucleating patterns. The rarest structure, called class A, is found on only a small fraction of cells in a culture, nucleates H2O at temperatures above -4.4 degrees C, and is an effective nucleator of super-cooled D2O. A second class of structure, called class B, is found on a larger portion of the cells, nucleates H2O between -4.8 and -5.7 degrees C, and is a relatively poor nucleator of super-cooled D2O. The class C structure is found on almost all cells and nucleates at -7.6 degrees C or colder. These three classes of structures were also differentiated by their sensitivities to low concentrations of water-miscible organic solvents such as dioxane or dimethyl sulfoxide. Depending on the specific bacterial strain, the addition of these solvents to bacterial suspensions lowered the nucleation activity of the class A structure by 1,000-fold or more. The nucleation activities of class B structures in the same culture were highly resistant to these compounds and were lowered only by 20 to 40%. The class C structures were more sensitive than Class B structures were, and the nucleation activities decreased 70 to 90%. Finally, the pH sensitivity of these three classes of structures was examined. The class A structure was destroyed in buffers at pH 4.5 lower but was stable in buffers at higher pHs. The class B structure was less sensitive to acidic buffers but was destroyed at pH 5.5 or lower and was stable at higher pHs. However, the class C structure was unaffected by incubation in buffers with pHs of 3.5 to 9.0. Suggestions for the actual nucleation structures of the three classes are proposed. PMID:2158972

  14. Requirements for structure determination of aperiodic crystals

    SciTech Connect

    Li, X.; Stern, E.A.; Ma, Y. (Department of Physics, FM-15, University of Washington, Seattle, Washington 98195 (US))

    1991-01-15

    Using computer simulation, we compared the Patterson functions of one-dimensional (1D) randomly packed and quasiperiodic Fibonacci lattices with or without disorder, and a 2D Penrose lattice and random packing of pentagons (icosahedral glass model). Based on these comparisons, we derived some empirical guidelines for distinguishing ideal quasicrystals from aperiodic crystals with disorder using diffraction data. In contrast to periodic crystals, it is essential to include the background to obtain correct Patterson functions of the average structure since the background contains unresolved peaks. In particular, a Bragg peak scattering measurement {ital cannot}, in general, determine the structure of aperiodic crystals. Instead, a diffuse scattering measurement is required, which determines the absolute value of the diffraction background, in addition to the Bragg peaks. We further estimate that, dependent upon the disorder present, it is necessary to include up to 75% of the total diffracted intensity in any analysis.

  15. Radiative properties of visible and subvisible Cirrus: Scattering on hexagonal ice crystals

    NASA Technical Reports Server (NTRS)

    Flatau, Piotr J.; Stephens, Graeme L.; Draine, Bruce T.

    1990-01-01

    One of the main objectives of the First International Satellite Cloud Climatology Project (ISCCP) Regional Experiment (FIRE) is to provide a better understanding of the physics of upper level clouds. The focus is on just one specific aspect of cirrus physics, namely on characterizing the radiative properties of single, nonspherical ice particles. The basis for further more extensive studies of the radiative transfer through upper level clouds is provided. Radiation provides a potential mechanism for strong feedback between the divergence of in-cloud radiative flux and the cloud microphysics and ultimately on the dynamics of the cloud. Some aspects of ice cloud microphysics that are relevant to the radiation calculations are described. Next, the Discrete Dipole Approximation (DDA) is introduced and some new results of scattering by irregular crystals are presented. The Anomalous Diffraction Theory (ADT) was adopted to investigate the scattering properties of even larger crystals. In this way the scattering properties of nonspherical particles were determined over a range of particle sizes.

  16. Crystal structure of methane oxidation enzyme determined

    SciTech Connect

    Baum, R.

    1994-01-10

    A team of chemists has determined to 2.2-[angstrom] resolution the crystal structure of the hydroxylase protein of methane monooxygenase, the enzyme system responsible for the biological oxidation of methane. The hydroxylase, at a molecular weight of 251,000 daltons, if by far the largest component of methane monooxygenase. Although the crystal structure of the hydroxylase did not reveal any startling surprises about the enzyme-many features of the hydroxylase had been inferred previously from modeling and spectroscopic studies -- obtaining it is a significant achievement. For one thing, the crystal structure unambiguously confirms aspects of the enzyme structure that been at least somewhat speculative. The three-dimensional structure of the enzyme, the chemist say, also provides important insight into biological methane oxidation, including how methane, a relatively inert gas, might diffuse to and bind near the active site of the enzyme. The structure points to particular amino acid residues that are likely to participate in catalysis, and clarifies the structure of the dinuclear iron core of the enzyme.

  17. Crystal structure of the anthrax lethal factor

    Microsoft Academic Search

    Andrew D. Pannifer; Thiang Yian Wong; Robert Schwarzenbacher; Martin Renatus; Carlo Petosa; Jadwiga Bienkowska; D. Borden Lacy; R. John Collier; Stephen H. Leppla; Philip Hanna; Robert C. Liddington

    2001-01-01

    Lethal factor (LF) is a protein (relative molecular mass 90,000) that is critical in the pathogenesis of anthrax. It is a highly specific protease that cleaves members of the mitogen-activated protein kinase kinase (MAPKK) family near to their amino termini, leading to the inhibition of one or more signalling pathways. Here we describe the crystal structure of LF and its

  18. Crystal structure of a plectonemic RNA supercoil

    SciTech Connect

    Stagno, Jason R.; Ma, Buyong; Li, Jess; Altieri, Amanda S.; Byrd, R. Andrew; Ji, Xinhua (NCI); (Maryland)

    2012-12-14

    Genome packaging is an essential housekeeping process in virtually all organisms for proper storage and maintenance of genetic information. Although the extent and mechanisms of packaging vary, the process involves the formation of nucleic-acid superstructures. Crystal structures of DNA coiled coils indicate that their geometries can vary according to sequence and/or the presence of stabilizers such as proteins or small molecules. However, such superstructures have not been revealed for RNA. Here we report the crystal structure of an RNA supercoil, which displays one level higher molecular organization than previously reported structures of DNA coiled coils. In the presence of an RNA-binding protein, two interlocking RNA coiled coils of double-stranded RNA, a 'coil of coiled coils', form a plectonemic supercoil. Molecular dynamics simulations suggest that protein-RNA interaction is required for the stability of the supercoiled RNA. This study provides structural insight into higher order packaging mechanisms of nucleic acids.

  19. Comparison in Schemes for Simulating Depositional Growth of Ice Crystal between Theoretical and Laboratory Data

    NASA Astrophysics Data System (ADS)

    Zhai, Guoqing; Li, Xiaofan

    2015-04-01

    The Bergeron-Findeisen process has been simulated using the parameterization scheme for the depositional growth of ice crystal with the temperature-dependent theoretically predicted parameters in the past decades. Recently, Westbrook and Heymsfield (2011) calculated these parameters using the laboratory data from Takahashi and Fukuta (1988) and Takahashi et al. (1991) and found significant differences between the two parameter sets. There are two schemes that parameterize the depositional growth of ice crystal: Hsie et al. (1980), Krueger et al. (1995) and Zeng et al. (2008). In this study, we conducted three pairs of sensitivity experiments using three parameterization schemes and the two parameter sets. The pre-summer torrential rainfall event is chosen as the simulated rainfall case in this study. The analysis of root-mean-squared difference and correlation coefficient between the simulation and observation of surface rain rate shows that the experiment with the Krueger scheme and the Takahashi laboratory-derived parameters produces the best rain-rate simulation. The mean simulated rain rates are higher than the mean observational rain rate. The calculations of 5-day and model domain mean rain rates reveal that the three schemes with Takahashi laboratory-derived parameters tend to reduce the mean rain rate. The Krueger scheme together with the Takahashi laboratory-derived parameters generate the closest mean rain rate to the mean observational rain rate. The decrease in the mean rain rate caused by the Takahashi laboratory-derived parameters in the experiment with the Krueger scheme is associated with the reductions in the mean net condensation and the mean hydrometeor loss. These reductions correspond to the suppressed mean infrared radiative cooling due to the enhanced cloud ice and snow in the upper troposphere.

  20. Crystal structures of monohalogenated benzoic acids

    Microsoft Academic Search

    Olga V. Grineva; Petr M. Zorky; Evgenij S. Rostov

    2007-01-01

    Crystal structures resulting from a combination of different types of specific intermolecular interactions have been analysed\\u000a using examples of 12 monohalogenated benzoic acids (HBA). These have been compared with structures known for corresponding\\u000a monofunctional compounds, namely benzoic acid, fluorobenzene, chlorobenzene and iodobenzene. It is found that common for carboxylic\\u000a acids centrosymmetric hydrogen-bonded dimers exist in all HBA, and at the same

  1. Genesis of crystal structures of superconducting oxides

    SciTech Connect

    Dmitriev, V.P. [Rostov State Univ., Rostov-na-Donu (Russian Federation); Toledano, P. [Universite de Pikardie, Amiens (France)

    1995-05-01

    Using a phenomenological approach, we show that various structural types of HTSC oxides can be derived from the general latent body-centered structure. The parameters, describing ordering mechanisms and ion displacements that lead to the real crystal structures of HTSC oxides belong to the same {Gamma}-{Delta}-{Zeta} direction in the Brillouin zone of the cubic latent phase. New families of HTSC compounds, differing from the known ones by the presence of low-dimensional structural elements, are proposed. 14 refs., 2 tabs.

  2. Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, Benjamin M.

    2007-08-22

    Laser-driven acceleration holds great promise for significantly improving accelerating gradient. However, scaling the conventional process of structure-based acceleration in vacuum down to optical wavelengths requires a substantially different kind of structure. We require an optical waveguide that (1) is constructed out of dielectric materials, (2) has transverse size on the order of a wavelength, and (3) supports a mode with speed-of-light phase velocity in vacuum. Photonic crystals---structures whose electromagnetic properties are spatially periodic---can meet these requirements. We discuss simulated photonic crystal accelerator structures and describe their properties. We begin with a class of two-dimensional structures which serves to illustrate the design considerations and trade-offs involved. We then present a three-dimensional structure, and describe its performance in terms of accelerating gradient and efficiency. We discuss particle beam dynamics in this structure, demonstrating a method for keeping a beam confined to the waveguide. We also discuss material and fabrication considerations. Since accelerating gradient is limited by optical damage to the structure, the damage threshold of the dielectric is a critical parameter. We experimentally measure the damage threshold of silicon for picosecond pulses in the infrared, and determine that our structure is capable of sustaining an accelerating gradient of 300 MV/m at 1550 nm. Finally, we discuss possibilities for manufacturing these structures using common microfabrication techniques.

  3. Flies expand the repertoire of protein structures that bind ice

    PubMed Central

    Basu, Koli; Graham, Laurie A.; Campbell, Robert L.; Davies, Peter L.

    2015-01-01

    An antifreeze protein (AFP) with no known homologs has been identified in Lake Ontario midges (Chironomidae). The midge AFP is expressed as a family of isoforms at low levels in adults, which emerge from fresh water in spring before the threat of freezing temperatures has passed. The 9.1-kDa major isoform derived from a preproprotein precursor is glycosylated and has a 10-residue tandem repeating sequence xxCxGxYCxG, with regularly spaced cysteines, glycines, and tyrosines comprising one-half its 79 residues. Modeling and molecular dynamics predict a tightly wound left-handed solenoid fold in which the cysteines form a disulfide core to brace each of the eight 10-residue coils. The solenoid is reinforced by intrachain hydrogen bonds, side-chain salt bridges, and a row of seven stacked tyrosines on the hydrophobic side that forms the putative ice-binding site. A disulfide core is also a feature of the similar-sized beetle AFP that is a ?-helix with seven 12-residue coils and a comparable circular dichroism spectrum. The midge and beetle AFPs are not homologous and their ice-binding sites are radically different, with the latter comprising two parallel arrays of outward-pointing threonines. However, their structural similarities is an amazing example of convergent evolution in different orders of insects to cope with change to a colder climate and provide confirmation about the physical features needed for a protein to bind ice. PMID:25561557

  4. 5.841 Crystal Structure Refinement, Fall 2006

    E-print Network

    Mueller, Peter

    This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

  5. 5.067 Crystal Structure Refinement, Fall 2007

    E-print Network

    Mueller, Peter

    This course in crystal structure refinement examines the practical aspects of crystal structure determination from data collection strategies to data reduction and basic and advanced refinement problems of organic and ...

  6. 'Weird' crystal structures of elements at high pressure

    Microsoft Academic Search

    Tat'yana N Kolobyanina

    2002-01-01

    New crystal structures, in particular incommensurate composite crystals, discovered in the high-pressure phases of Group I, II, IV, and V elements are described, and their intermetallic and other binary structural analogs are discussed.

  7. Crystal structure refinement from electron diffraction data

    NASA Astrophysics Data System (ADS)

    Dudka, A. P.; Avilov, A. S.; Lepeshov, G. G.

    2008-05-01

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a special approach taking into consideration the specific features of the diffraction geometry in the precession technique. Investigations were performed on LiF, NaF, CaF2, and Si crystals. A method for reducing experimental data, which allows joint electron and X-ray diffraction study, is proposed.

  8. Crystal structure refinement from electron diffraction data

    SciTech Connect

    Dudka, A. P., E-mail: dudka@ns.crys.ras.ru; Avilov, A. S.; Lepeshov, G. G. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2008-05-15

    A procedure of crystal structure refinement from electron diffraction data is described. The electron diffraction data on polycrystalline films are processed taking into account possible overlap of reflections and two-beam interaction. The diffraction from individual single crystals in an electron microscope equipped with a precession attachment is described using the Bloch-wave method, which takes into account multibeam scattering, and a special approach taking into consideration the specific features of the diffraction geometry in the precession technique. Investigations were performed on LiF, NaF, CaF{sub 2}, and Si crystals. A method for reducing experimental data, which allows joint electron and X-ray diffraction study, is proposed.

  9. STRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis

    E-print Network

    Suh, Dae-Yeon

    .3.1.95] and chalcone synthase (CHS; EC 2.3.1.74) are members of the type III polyketide synthases (PKSs) and plantSTRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis hypogaea Yasuhito Shomura,1 Institute/SPring-8, Hyogo, Japan Introduction. Stilbene synthase [STS; Enzyme Commis- sion (EC) 2

  10. Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor

    E-print Network

    Oganov, Artem R.

    Crystal Structures Classifier for an Evolutionary Algorithm Structure Predictor Mario Valle Data expertise. The use of the classifier has already accelerated the analysis of US- PEX output by at least one]: Design Methodology--Classifier design and evaluation 1 INTRODUCTION USPEX [20] is a computational method

  11. The Surface Structure of Ground Metal Crystals

    NASA Technical Reports Server (NTRS)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  12. Crystal growth investigations of ice?water interfaces from molecular dynamics simulations: Profile functions and average properties.

    PubMed

    Razul, M S Gulam; Kusalik, P G

    2011-01-01

    Attempts to simulate crystal growth of ice from liquid water and to provide a consistent microscopic description of this process have been challenging tasks. In this paper we have adapted our previously developed molecular dynamics simulation methodology to enable the investigation of steady-state directional crystal growth?melting of ice. Specifically, we examine ice?water systems of the (001), (110), and (111) faces of ice Ic and the (0001), (1010), and (1120) faces of ice Ih, where the TIP4P, TIP4P-Ew, and SPC?E water models have been utilized. The influence of different growth?melting conditions (temperature gradients and growth velocities) is investigated. Profile functions of properties of interest across the interface are obtained from nonequilibrium steady-state simulations and provide consistent descriptions of ice?water interfaces. The widths of the various crystallographic faces are found to increase in the apparent order Ic111, Ih0001 < Ih1010 < Ih1120 < Ic001 < Ic110. The observed growth rates were in agreement with experimental values and the possible dependence on the various faces is explored. The melting temperatures obtained with the present methodology for the different models are in good agreement with estimates from other work. PMID:21219023

  13. A design protocol for tailoring ice-templated scaffold structure.

    PubMed

    Pawelec, K M; Husmann, A; Best, S M; Cameron, R E

    2014-03-01

    In this paper, we show, for the first time, the key link between scaffold architecture and latent heat evolution during the production of porous biomedical collagen structures using freeze-drying. Collagen scaffolds are used widely in the biomedical industry for the repair and reconstruction of skeletal tissues and organs. Freeze-drying of collagen slurries is a standard industrial process, and, until now, the literature has sought to characterize the influence of set processing parameters including the freezing protocol and weight percentage of collagen. However, we are able to demonstrate, by monitoring the local thermal events within the slurry during solidification, that nucleation, growth and annealing processes can be controlled, and therefore we are able to control the resulting scaffold architecture. Based on our correlation of thermal profile measurements with scaffold architecture, we hypothesize that there is a link between the fundamental freezing of ice and the structure of scaffolds, which suggests that this concept is applicable not only for collagen but also for ceramics and pharmaceuticals. We present a design protocol of strategies for tailoring the ice-templated scaffold structure. PMID:24402916

  14. A design protocol for tailoring ice-templated scaffold structure

    PubMed Central

    Pawelec, K. M.; Husmann, A.; Best, S. M.; Cameron, R. E.

    2014-01-01

    In this paper, we show, for the first time, the key link between scaffold architecture and latent heat evolution during the production of porous biomedical collagen structures using freeze-drying. Collagen scaffolds are used widely in the biomedical industry for the repair and reconstruction of skeletal tissues and organs. Freeze-drying of collagen slurries is a standard industrial process, and, until now, the literature has sought to characterize the influence of set processing parameters including the freezing protocol and weight percentage of collagen. However, we are able to demonstrate, by monitoring the local thermal events within the slurry during solidification, that nucleation, growth and annealing processes can be controlled, and therefore we are able to control the resulting scaffold architecture. Based on our correlation of thermal profile measurements with scaffold architecture, we hypothesize that there is a link between the fundamental freezing of ice and the structure of scaffolds, which suggests that this concept is applicable not only for collagen but also for ceramics and pharmaceuticals. We present a design protocol of strategies for tailoring the ice-templated scaffold structure. PMID:24402916

  15. The structure and dynamics of amorphous and crystalline phases of ice

    SciTech Connect

    Klug, D. D.; Tse, J. S.; Tulk, C. A.; Svensson, E. C.; Swainson, I.; Loong, C.-K.

    2000-07-14

    The structures of the high and low-density amorphous phases of ice are studied using several techniques. The diffraction patterns of high and low density amorphous ice are analyzed using reverse Monte Carlo methods and compared with molecular dynamics simulations of these phases. The spectra of crystalline and amorphous phases of ice obtained by Raman and incoherent inelastic neutron scattering are analyzed to yield structural features for comparison with the results of molecular dynamics and Reverse Monte Carlo analysis. The structural details obtained indicate that there are significant differences between the structure of liquid water and the amorphous phases of ice.

  16. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    ERIC Educational Resources Information Center

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  17. Detection of ice crystal particles preferably oriented in the atmosphere by use of the specular component of scattered light.

    PubMed

    Borovoi, Anatoli; Galileiskii, Victor; Morozov, Alexander; Cohen, Ariel

    2008-05-26

    A new method to retrieve sizes and flutter of ice crystals in the atmosphere when they reveal their preferably horizontal orientation is proposed and realized. The method consists of the measurement of angular width for the specular component of scattered light in the bistatic sounding scheme. The technique is realized with a floodlight beam and a CCD camera as a detector. PMID:18545469

  18. Finite-difference time domain method for light scattering by small ice crystals in three-dimensional space

    Microsoft Academic Search

    Ping Yang; K. N. Liou

    1996-01-01

    The finite-difference time domain (FDTD) method for the solution of light scattering by nonspherical particles has been developed for small ice crystals of hexagonal shapes including solid and hollow columns, plates, and bullet rosettes commonly occurring in cirrus clouds. To account for absorption, we have introduced the effec- tive permittivity and conductivity to circumvent the required complex calculations in the

  19. Response of salt structures to ice-sheet loading: implications for ice-marginal and subglacial processes

    NASA Astrophysics Data System (ADS)

    Lang, Jörg; Hampel, Andrea; Brandes, Christian; Winsemann, Jutta

    2014-10-01

    During the past decades the effect of glacioisostatic adjustment has received much attention. However, the response of salt structures to ice-sheet loading and unloading is poorly understood. Our study aims to test conceptual models of the interaction between ice-sheet loading and salt structures by finite-element modelling. The results are discussed with regard to their implications for ice-marginal and subglacial processes. Our models consist of 2D plane-strain cross-sections, which represent simplified geological cross-sections from the Central European Basin System. The model layers represent (i) sedimentary rocks of elastoplastic rheology, (ii) a viscoelastic diapir and layer of salt and (iii) an elastoplastic basement. On top of the model, a temporarily variable pressure simulates the advance and retreat of an ice sheet. The durations of the individual loading phases were defined to resemble the durations of the Pleistocene ice advances in northern central Europe. The geometry and rheology of the model layers and the magnitude, spatial distribution and timing of ice-sheet loading were systematically varied to detect the controlling factors. All simulations indicate that salt structures respond to ice-sheet loading. An ice advance towards the diapir causes salt flow from the source layer below the ice sheet towards the diapir, resulting in an uplift of up to +4 m. The diapir continues to rise as long as the load is applied to the source layer but not to the crest of the diapir. When the diapir is transgressed by the ice sheet the diapir is pushed down (up to -36 m) as long as load is applied to the crest of the diapir. During and after ice unloading large parts of the displacement are compensated by a reversal of the salt flow. Plastic deformation of the overburden is restricted to the area immediately above the salt diapir. The displacements after unloading range between -3.1 and +2.7 m. Larger displacements are observed in models with deep-rooted diapirs, thicker ice sheets, longer duration of the loading phase, thicker salt source layers and lower viscosity of the salt. The rise or fall of diapirs triggered or amplified by ice-sheet loading are likely to affect glacigenic deformation, erosion and deposition above the diapir and within the rim synclines. Ice-load induced uplift in front of an ice sheet will provide favourable conditions for the formation of push moraines, for example by creating a topographic obstacle and inclining potential detachments. Subglacial subsidence of salt structures will enhance erosion by providing a preferential drainage pathway and fracturing of the overburden of the salt structure and thereby contribute to the incision of tunnel valleys. However, the resulting displacements are probably too low to have a marked effect on the advance or retreat pattern of the ice sheets.

  20. Reflection of multidomain structured cholesteric liquid crystals

    Microsoft Academic Search

    Christian Bohley; Toralf Scharf; Rolf Klappert; Joachim Grupp

    2001-01-01

    The simulation of polymer-dispersed cholesteric liquid crystals is carried out using a model, which takes into account the domain structure of the layer. The model is based on the 4x4 matrix calculation method of Berreman. One considers different orientations of the helical axis in multi- and single-domain configurations. The distribution of the helical axis orientations in the multi-domain model allows

  1. Observations on the crystal structures of lueshite

    NASA Astrophysics Data System (ADS)

    Mitchell, Roger H.; Burns, Peter C.; Knight, Kevin S.; Howard, Christopher J.; Chakhmouradian, Anton R.

    2014-06-01

    Laboratory powder XRD patterns of the perovskite-group mineral lueshite from the type locality (Lueshe, Kivu, DRC) and pure NaNbO3 demonstrate that lueshite does not adopt the same space group ( Pbma; #57) as the synthetic compound. The crystal structures of lueshite (2 samples) from Lueshe, Mont Saint-Hilaire (Quebec, Canada) and Sallanlatvi (Kola, Russia) have been determined by single-crystal CCD X-ray diffraction. These room temperature X-ray data for all single-crystal samples can be satisfactorily refined in the orthorhombic space group Pbnm (#62). Cell dimensions, atomic coordinates of the atoms, bond lengths and octahedron tilt angles are given for four crystals. Conventional neutron diffraction patterns for Lueshe lueshite recorded over the temperature range 11-1,000 K confirm that lueshite does not adopt space group Pbma within these temperatures. Neutron diffraction indicates no phase changes on cooling from room temperature to 11 K. None of these neutron diffraction data give satisfactorily refinements but suggest that this is the space group Pbnm. Time-of-flight neutron diffraction patterns for Lueshe lueshite recorded from room temperature to 700 °C demonstrate phase transitions above 550 °C from Cmcm through P4 /mbm to above 650 °C. Cell dimensions and atomic coordinates of the atoms are given for the three high-temperature phases. The room temperature to 400 °C structures cannot be satisfactorily resolved, and it is suggested that the lueshite at room temperature consists of domains of pinned metastable phases with orthorhombic and/or monoclinic structures. However, the sequence of high-temperature phase transitions observed is similar to those determined for synthetic NaTaO3, suggesting that the equilibrated room temperature structure of lueshite is orthorhombic Pbnm.

  2. Effects of size on the dynamics of dislocations in ice single crystals.

    PubMed

    Taupin, V; Varadhan, S; Chevy, J; Fressengeas, C; Beaudoin, A J; Montagnat, M; Duval, P

    2007-10-12

    Single crystals of ice subjected to primary creep in torsion exhibit a softening behavior: the plastic strain rate increases with time. In a cylindrical sample, the size of the radius affects this response. The smaller the radius of the sample becomes while keeping constant the average shear stress across a section, the softer the response. The size-dependent behavior is interpreted by using a field dislocation theory, in terms of the coupled dynamics of excess screw dislocations gliding in basal planes and statistical dislocations developed through cross slip occurring in prismatic planes. The differences in the results caused by sample height effects and variations in the initial dislocation microstructure are discussed. PMID:17995184

  3. Convective Troposphere-Stratosphere Transport in the Tropics and Hydration by ice Crystals Geysers

    NASA Astrophysics Data System (ADS)

    Pommereau, J.

    2008-12-01

    Twenty-five years ago the suggestion was made by Danielsen of direct fast convective penetration of tropospheric air in the stratosphere over land convective systems. Although the existence of the mechanism is accepted, it was thought to be rare and thus its contribution to Troposphere-Stratosphere Transport (TST) of chemical species and water vapour at global scale unimportant at global scale. In contrast to this assumption, observations of temperature, water vapour, ice particles, long-lived tropospheric species during HIBISCUS, TROCCINOX and SCOUT-O3 over Brazil, Australia and Africa and more recently CALIPSO aerosols observations suggest that it is a general feature of tropical land convective regions in the summer. Particularly relevant to stratospheric water vapour is the observation of geyser like ice crystals in the TTL over overshooting events which may result in the moistening of the stratosphere. Although such events successfully captured by small scale Cloud-Resolving Models may have a significant impact on stratospheric ozone chemistry and climate, they are currently totally ignored by NWPs, CTMs and CCMs. Several recent balloon and aircraft observations of overshoots and CRM simulations will be shown illustrating the mechanism, as well as observations from a variety of satellites suggesting a significant impact at global scale.

  4. Geometry of crystal structure with defects. I. Euclidean picture

    SciTech Connect

    Trzesowski, A.

    1987-04-01

    Continuously distributed defects of crystal structure are considered. The starting point is the Euclidean geometry of the ideal crystal lattice and the topological description of the distortion of the crystal structure. It is shown how the non-Euclidean geometry of distorted crystal structure, as well as the basic assumptions of the phenomenological plasticity theory concerning the deformation of a continuum, are related to those theories. A form for an affine connection describing continuously distributed dislocations is proposed.

  5. Estimation of Cirrus Cloud Effective Ice Crystal Shapes using Visible Reflectances from Dual-Satellite Measurements

    NASA Technical Reports Server (NTRS)

    Chepfer, Helene; Minnis, Patrick; Young, David; Nguyen, Louis; Arduini, Robert F.

    2002-01-01

    This study develops and examines a multiangle, multisatellite method for determining effective cloud particle shapes from reflectances observed at visible wavelengths. The technique exploits the significant differences in the various cloud particle shape phase functions near the backscatter direction to infer particle shape from a combination of views from a near-backscatter angle and a side scattering angle. Adding-doubling calculations confirm that the optimal viewing combinations include one near-backscatter angle and another between 60" and 150". Sensitivity to shape increases with solar zenith angle. A total of 28 collocated, visible images from pairs of currently operating meteorological satellites with the desired viewing combinations were analyzed for particle shape. Matching reflectances from images with optimal viewing angles clearly separates water droplet from ice crystal clouds. Reflectance pairs from matched pixels containing ice crystals can be explained by the range of selected microphysical models. The most common retrieved shapes correspond to combinations of hexagonal compacts (aspect ratio of unity), hexagonal columns, and bullet rosettes. Although no single microphysical model can account for the observed variability, taken together, the models used for retrieving cloud particle size by the Clouds and the Earth's Radiant Energy System and the Moderate Resolution Imaging Spectroradiometer Projects can account for most of the reflectance variability observed in this limited data set. Additional studies are needed to assess the uncertainties in retrieved shapes due to temporal and spatial mismatches, anisotropic and bright background reflectances, and calibration errors and to validate the retrieved shapes. While applicable to a limited number of dual-satellite viewing combinations for current research and operational meteorological satellites, this approach could be used most extensively to derive effective particle size, shape, and optical depth from a combination of an imaging satellite in an L1 orbit, like Triana, and any other lower Earth orbiting Satellites.

  6. Earth Structure, Ice Mass Changes, and the Local Dynamic Geoid

    NASA Astrophysics Data System (ADS)

    Harig, C.; Simons, F. J.

    2014-12-01

    Spherical Slepian localization functions are a useful method for studying regional mass changes observed by satellite gravimetry. By projecting data onto a sparse basis set, the local field can be estimated more easily than with the full spherical harmonic basis. We have used this method previously to estimate the ice mass change in Greenland from GRACE data, and it can also be applied to other planetary problems such as global magnetic fields. Earth's static geoid, in contrast to the time-variable field, is in large part related to the internal density and rheological structure of the Earth. Past studies have used dynamic geoid kernels to relate this density structure and the internal deformation it induces to the surface geopotential at large scales. These now classical studies of the eighties and nineties were able to estimate the mantle's radial rheological profile, placing constraints on the ratio between upper and lower mantle viscosity. By combining these two methods, spherical Slepian localization and dynamic geoid kernels, we have created local dynamic geoid kernels which are sensitive only to density variations within an area of interest. With these kernels we can estimate the approximate local radial rheological structure that best explains the locally observed geoid on a regional basis. First-order differences of the regional mantle viscosity structure are accessible to this technique. In this contribution we present our latest, as yet unpublished results on the geographical and temporal pattern of ice mass changes in Antarctica over the past decade, and we introduce a new approach to extract regional information about the internal structure of the Earth from the static global gravity field. Both sets of results are linked in terms of the relevant physics, but also in being developed from the marriage of Slepian functions and geoid kernels. We make predictions on the utility of our approach to derive fully three-dimensional rheological Earth models, to be used for corrections for glacio-isostatic adjustment, as necessary for the interpretation of time-variable gravity observations in terms of ice sheet mass-balance studies.

  7. Crystal structure and interaction dependence of the crystal-melt interfacial free energy

    E-print Network

    Davidchack, R. L.; Laird, Brian Bostian

    2005-03-01

    We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u...

  8. Isothermal ice crystallization kinetics in the gas-diffusion layer of a proton-exchange-membrane fuel cell.

    PubMed

    Dursch, T J; Ciontea, M A; Radke, C J; Weber, A Z

    2012-01-17

    Nucleation and growth of ice in the fibrous gas-diffusion layer (GDL) of a proton-exchange membrane fuel cell (PEMFC) are investigated using isothermal differential scanning calorimetry (DSC). Isothermal crystallization rates and pseudo-steady-state nucleation rates are obtained as a function of subcooling from heat-flow and induction-time measurements. Kinetics of ice nucleation and growth are studied at two polytetrafluoroethylene (PTFE) loadings (0 and 10 wt %) in a commercial GDL for temperatures between 240 and 273 K. A nonlinear ice-crystallization rate expression is developed using Johnson-Mehl-Avrami-Kolmogorov (JMAK) theory, in which the heat-transfer-limited growth rate is determined from the moving-boundary Stefan problem. Induction times follow a Poisson distribution and increase upon addition of PTFE, indicating that nucleation occurs more slowly on a hydrophobic fiber than on a hydrophilic fiber. The determined nucleation rates and induction times follow expected trends from classical nucleation theory. A validated rate expression is now available for predicting ice-crystallization kinetics in GDLs. PMID:22133053

  9. PROTEIN STRUCTURE REPORT Crystal structure of the Yersinia type III

    E-print Network

    Yersinia pestis utilizes a contact-dependent (type III) secretion system (T3SS) to transport virulence of oligomerization is discussed. Keywords: Yersinia pestis; plague; type III secretion; YscE; crystal structure Yersinia pestis, the causative agent of plague, utilizes a type III secretion system (T3SS) to inject

  10. Simulation and Laboratory Tests of Ice Induced Offshore Structure Vibrations

    Microsoft Academic Search

    Justin Hovland

    This paper describes the dynamic testing of an offshore oil platform laboratory model outfitted with rubber-steel isolators and its accompanying computer model in ANSYS. Three different input excitation signals were used: harmonic sine waves, random ice loads, and fixed ice loads. The ice loads were composed of triangular force impulses and were designed to replicate a realistic loading situation for

  11. Analysis and Design of an Ice Wall Framing System for an Arctic Drilling Structure

    Microsoft Academic Search

    J. R. Schlechten; R. Fernandes; D. K. Dolan; H. Bivens

    1984-01-01

    The exterior shell of a concrete base structure for an arctic oil drilling platform must be designed to resist extremely high local ice pressures. Stringent draft criteria for deployment of these structures in shallow waters require that the exterior shells, commonly called ice walls, have minimal weight in conjunction with maximum strength. These conflicting requirements are satisfactorily balanced by the

  12. Crystal structure of MboIIA methyltransferase

    PubMed Central

    Osipiuk, Jerzy; Walsh, Martin A.; Joachimiak, Andrzej

    2003-01-01

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-l-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 ? resolution the crystal structure of a ?-class DNA MTase MboIIA (M·MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M·MboIIA methylates the 3? adenine of the pentanucleotide sequence 5?-GAAGA-3?. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M·MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M·RsrI. However, the cofactor-binding pocket in M·MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases. PMID:12954781

  13. Crystal structure of MboIIA methyltransferase.

    PubMed

    Osipiuk, Jerzy; Walsh, Martin A; Joachimiak, Andrzej

    2003-09-15

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-L-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 A resolution the crystal structure of a beta-class DNA MTase MboIIA (M.MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M.MboIIA methylates the 3' adenine of the pentanucleotide sequence 5'-GAAGA-3'. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M.MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M.RsrI. However, the cofactor-binding pocket in M.MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases. PMID:12954781

  14. Crystal structure of plant photosystem I

    NASA Astrophysics Data System (ADS)

    Ben-Shem, Adam; Frolow, Felix; Nelson, Nathan

    2003-12-01

    Oxygenic photosynthesis is the principal producer of both oxygen and organic matter on Earth. The conversion of sunlight into chemical energy is driven by two multisubunit membrane protein complexes named photosystem I and II. We determined the crystal structure of the complete photosystem I (PSI) from a higher plant (Pisum sativum var. alaska) to 4.4Å resolution. Its intricate structure shows 12 core subunits, 4 different light-harvesting membrane proteins (LHCI) assembled in a half-moon shape on one side of the core, 45 transmembrane helices, 167 chlorophylls, 3 Fe-S clusters and 2 phylloquinones. About 20 chlorophylls are positioned in strategic locations in the cleft between LHCI and the core. This structure provides a framework for exploration not only of energy and electron transfer but also of the evolutionary forces that shaped the photosynthetic apparatus of terrestrial plants after the divergence of chloroplasts from marine cyanobacteria one billion years ago.

  15. Origin and dynamic significance of longitudinal structures ("flow stripes") in the Antarctic Ice Sheet

    NASA Astrophysics Data System (ADS)

    Glasser, N. F.; Jennings, S. J. A.; Hambrey, M. J.; Hubbard, B.

    2015-04-01

    Longitudinal ice-surface structures in the Antarctic Ice Sheet can be traced continuously down-ice for distances of up to 1200 km. A map of the distribution of ~ 3600 of these features, compiled from satellite images, shows that they mirror the location of fast-flowing glaciers and ice streams that are dominated by basal sliding rates above tens of metres per annum and are strongly guided by subglacial topography. Longitudinal ice-surface structures dominate regions of converging flow, where ice flow is subject to non-coaxial strain and simple shear. They can be traced continuously through crevasse fields and through blue-ice areas, indicating that they represent the surface manifestation of a three-dimensional structure, interpreted as foliation. Flow lines are linear and undeformed for all major flow units described here in the Antarctic Ice Sheet except for the Kamb Ice Stream and the Institute and Möller Ice Stream areas, where areas of flow perturbation are evident. Parcels of ice along individual flow paths on the Lambert Glacier, Recovery Glacier, Byrd Glacier and Pine Island Glacier may reside in the glacier system for ~ 2500 to 18 500 years. Although it is unclear how long it takes for these features to form and decay, we infer that the major ice-flow configuration of the ice sheet may have remained largely unchanged for the last few hundred years, and possibly even longer. This conclusion has implications for our understanding of the long-term landscape evolution of Antarctica, including large-scale patterns of glacial erosion and deposition.

  16. Winter ice processes and pool habitat associated with two types of constructed instream structures

    USGS Publications Warehouse

    Barrineau, C.E.; Hubert, W.A.; Dey, P.D.; Annear, T.C.

    2005-01-01

    There is little information on the winter features of salmonid habitats associated with constructed instream structures to provide guidance when planning habitat improvement projects. We assessed winter habitat features for trout of the genera Oncorhynchus and Salvelinus in pools associated with two types of instream structures constructed on a low-gradient reach of a mountain stream in western Wyoming with a mean wetted width of 6.4 m. Pool habitat was affected by temporal variability in ice formations from fall into winter. As surface ice and snow accumulated with the progression of winter, variation in ice formations was less frequent and winter habitat conditions became more stable. However, groundwater inflow that maintained water temperatures at 0.2-0.6??C in a portion of the study reach appeared to contribute to incomplete surface ice cover and variation in ice formations in pools through most of the winter. Hanging dams and anchor ice dams were the primary ice features that affected winter habitat in pools associated with constructed instream structures. Trout were observed in these pools in the fall but tended to abandon pools with variation in ice formations as winter progressed. The potential impacts of groundwater inflow and winter ice processes on trout habitat in pools associated with instream structures should be considered when planning habitat improvement projects. ?? Copyright by the American Fisheries Society 2005.

  17. Portlandite crystal: Bulk, bilayer, and monolayer structures

    NASA Astrophysics Data System (ADS)

    Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R. T.; Tongay, S.; Peeters, F. M.

    2015-06-01

    Ca(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)2 is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)2 is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)2 are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)2 and identified the high-frequency OH stretching mode A1 g at 3620 cm-1 . In this study, bilayer and monolayer portlandite [Ca(OH)2 ] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.

  18. Crystal structure of rasvumite, KFerS

    Microsoft Academic Search

    R. Crem

    1980-01-01

    Rasvumite, KFerSr, isostructural with BaFerS, described by Hong and Steinfink (1972), is orthorhombic, Cmcm, a :9.M9(6), D : I1.019(7), c : 5.431()A, V : 541.543, Z: 4, density (calc) : 3.O29 g cm-3. Least-squares refinement of 332 single-crystal hkl redue,ed the conven- tional residual to 0.081. The structure contains double edge-sharing chains of Fe-S tetra- hedra parallel to c and

  19. Deformation, Ecosystem Structure, and Dynamics of Ice (DESDynI)

    NASA Technical Reports Server (NTRS)

    Donnellan, Andrea; Rosen, Paul; Ranson, Jon; Zebker, Howard

    2008-01-01

    The National Research Council Earth Science Decadal Survey, Earth Science Applications from Space, recommends that DESDynI (Deformation, Ecosystem Structure, and Dynamics of Ice), an integrated L-band InSAR and multibeam Lidar mission, launch in the 2010- 2013 timeframe. The mission will measure surface deformation for solid Earth and cryosphere objectives and vegetation structure for understanding the carbon cycle. InSAR has been used to study surface deformation of the solid Earth and cryosphere and more recently vegetation structure for estimates of biomass and ecosystem function. Lidar directly measures topography and vegetation structure and is used to estimate biomass and detect changes in surface elevation. The goal of DESDynI is to take advantage of the spatial continuity of InSAR and the precision and directness of Lidar. There are several issues related to the design of the DESDynI mission, including combining the two instruments into a single platform, optimizing the coverage and orbit for the two techniques, and carrying out the science modeling to define and maximize the scientific output of the mission.

  20. Simulation of the Extinction Efficiency, the Absorption Efficiency and the Asymmetry Factor of Ice Crystals and Relevant Applications to the Study of Cirrus Cloud Radiative Properties

    E-print Network

    Lu, Kai

    2010-10-12

    can generate reasonably accurate single-scattering properties of ice crystals, and can result in reasonable upward IR and solar fluxes at top of atmosphere (TOA), downward IR fluxes at the surface, and net heating rates....

  1. Formation of ridges on Europa above crystallizing water bodies inside the ice shell

    NASA Astrophysics Data System (ADS)

    Johnston, Stephanie A.; Montési, Laurent G. J.

    2014-07-01

    Jupiter’s second Galilean satellite, Europa, is a Moon-sized body with an icy shell and global ocean approximately 100 km thick surrounding a rocky interior. Its surface displays extensive tectonic activity in a geologically recent past. Europa’s most ubiquitous surface features, double ridges, have a central trough flanked by two raised edifices. Double ridges can extend hundreds of kilometers and appear genetically related to cracks formed in the Europan ice shell. The origin of the raised flanks has been the center of much debate and many models have been proposed. There are also ridges without a central trough, single ridges. These ridges are far less common than their double ridge counterparts. However, there are locations where along-strike changes in ridge type appear to occur. We explore an elastic model in which the ridges form in response to crystallization of a liquid water intrusion. In our model, liquid water fills tension cracks that open in the Europan crust in response to tidal stress or perhaps overpressure of a subsurface ocean. The crack would be long and essentially continuous, similar to dikes on Earth, explaining the remarkable continuity and lack of segmentation of Europan ridges. The freezing of the water would cause a volume expansion, compressing and buckling the adjacent crust. We find that the geometry of the intruding water body controls the shape of the resulting ridges, with single ridges forming above sill-like intrusions and double ridges above dike-like intrusions. In order to match the ridge heights observed for double ridges we would need approximately 1.5 km2 of water intruded at a shallow depth in the ice shell, potentially over the course of multiple events. Deeper intrusions result in a broader, lower amplitude ridge than shallow intrusions.

  2. Examining Crystal Fabric Develoment in Ice: Cryo EBSD, Deformation Experiments and the Link to En-glacial Reflectivity

    NASA Astrophysics Data System (ADS)

    Vaughan, Matthew; Prior, David; Seidemann, Meike; Gorman, Andrew; Lilly, Kat; Langhorne, Pat; Easingwood, Richard; Golding, Narayana; Durham, Bill

    2014-05-01

    Over the past few years, cryogenic electron back-scatter diffraction (Cryo-EBSD) has been increasingly used to examine micro-structures in both natural and experimentally deformed ice samples on a micron-scale. Experiments that investigate grain size-sensitive behavior require working on fine-grained ice. These samples present a number of experimental challenges. Issues that present particular difficulties include stable mounting of ice samples, transport of mounted samples and producing a planar, frost-free and damage-free surface. Recent work at the new Otago Ice Deformation Lab has led to the development of a number of experimental methods that help overcome these challenges and enable routine EBSD analysis of fine-grained ice. A brief outline of these experimental methods and some EBSD results from variably deformed ice samples will be presented. Shear deformation experiments on polycrystalline ice are being conducted in order to further explore the relationships between deformation, processes of recrystallization, and the development of anisotropic fabrics that lead to en-glacial seismic reflections. Self-contained, refrigerated deformation units fitted with digital controllers and hardware have been designed for unconfined deformation experiments on polycrystalline synthetic ice. Methods of analysis, from time-lapse photography to random-point tracking, are being employed for monitoring strain in real time. Various methods have been explored for monitoring the development of anisotropic fabrics in ice during progressive deformation. Ultra-sonic transducers can be used to monitor wave velocity changes in various orientations in materials under strain. These experiments have been designed with the objective of quantifying the relationship between deformation fabrics and en-glacial seismic reflectivity observed in thick grounded ice sheets.

  3. 162 J. Opt. Soc. Am. A/Vol. 12, No. 1/January 1995 P. Yang and K. N. Liou Light scattering by hexagonal ice crystals

    E-print Network

    Liou, K. N.

    162 J. Opt. Soc. Am. A/Vol. 12, No. 1/January 1995 P. Yang and K. N. Liou Light scattering geometric ray-tracing model for the calculation of light scattering by hexagonal ice crystals. In the FDTD surface cannot be imposed. For this rea- son research on light scattering by hexagonal ice crys- tals

  4. Crystal structure of yeast Sco1

    SciTech Connect

    Abajian, Carnie; Rosenzweig, Amy C. (NWU)

    2010-03-05

    The Sco family of proteins are involved in the assembly of the dinuclear CuA site in cytochrome c oxidase (COX), the terminal enzyme in aerobic respiration. These proteins, which are found in both eukaryotes and prokaryotes, are characterized by a conserved CXXXC sequence motif that binds copper ions and that has also been proposed to perform a thiol:disulfide oxidoreductase function. The crystal structures of Saccharomyces cerevisiae apo Sco1 (apo-ySco1) and Sco1 in the presence of copper ions (Cu-ySco1) were determined to 1.8- and 2.3-{angstrom} resolutions, respectively. Yeast Sco1 exhibits a thioredoxin-like fold, similar to that observed for human Sco1 and a homolog from Bacillus subtilis. The Cu-ySco1 structure, obtained by soaking apo-ySco1 crystals in copper ions, reveals an unexpected copper-binding site involving Cys181 and Cys216, cysteine residues present in ySco1 but not in other homologs. The conserved CXXXC cysteines, Cys148 and Cys152, can undergo redox chemistry in the crystal. An essential histidine residue, His239, is located on a highly flexible loop, denoted the Sco loop, and can adopt positions proximal to both pairs of cysteines. Interactions between ySco1 and its partner proteins yeast Cox17 and yeast COX2 are likely to occur via complementary electrostatic surfaces. This high-resolution model of a eukaryotic Sco protein provides new insight into Sco copper binding and function.

  5. Crystal structure of human cathepsin V.

    PubMed

    Somoza, J R; Zhan, H; Bowman, K K; Yu, L; Mortara, K D; Palmer, J T; Clark, J M; McGrath, M E

    2000-10-17

    Cathepsin V is a lysosomal cysteine protease that is expressed in the thymus, testis and corneal epithelium. We have determined the 1.6 A resolution crystal structure of human cathepsin V associated with an irreversible vinyl sulfone inhibitor. The fold of this enzyme is similar to the fold adopted by other members of the papain superfamily of cysteine proteases. This study provides a framework for understanding the structural basis for cathepsin V's activity and will aid in the design of inhibitors of this enzyme. A comparison of cathepsin V's active site with the active sites of related proteases revealed a number of differences, especially in the S2 and S3 subsites, that could be exploited in identifying specific cathepsin V inhibitors or in identifying inhibitors of other cysteine proteases that would be selective against cathepsin V. PMID:11027133

  6. Dense packing crystal structures of physical tetrahedra

    E-print Network

    Kallus, Yoav

    2010-01-01

    We present a method for discovering dense packings of general convex hard particles and apply it to study the dense packing behavior of a one-parameter family of particles with tetrahedral symmetry representing a deformation of the ideal mathematical tetrahedron into a less ideal, physical, tetrahedron and all the way to the sphere. Thus, we also connect the two well studied problems of sphere packing and tetrahedron packing on a single axis. Our numerical results uncover a rich optimal-packing behavior, compared to that of other continuous families of particles previously studied. We present four structures as candidates for the optimal packing at different values of the parameter, providing an atlas of crystal structures which might be observed in systems of nano-particles with tetrahedral symmetry.

  7. Some Lower Valence Vanadium Fluorides: Their Crystal Distortions, Domain Structures, Modulated Structures, Ferrimagnetism, and Composition Dependence.

    ERIC Educational Resources Information Center

    Hong, Y. S.; And Others

    1980-01-01

    Describes some contemporary concepts unique to the structure of advanced solids, i.e., their crystal distortions, domain structures, modulated structures, ferrimagnetism, and composition dependence. (Author/CS)

  8. Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

    PubMed Central

    Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M.; Hilgart, Mark C.; Stepanov, Sergey; Sanishvili, Ruslan; Becker, Michael; Winter, Graeme; Sauter, Nicholas K.; Smith, Janet L.; Fischetti, Robert F.

    2014-01-01

    The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The JBluIce multi-crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The JBluIce data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of JBluIce. PMID:25484844

  9. Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system.

    PubMed

    Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M; Hilgart, Mark C; Stepanov, Sergey; Sanishvili, Ruslan; Becker, Michael; Winter, Graeme; Sauter, Nicholas K; Smith, Janet L; Fischetti, Robert F

    2014-12-01

    The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The JBluIce multi-crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The JBluIce data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of JBluIce. PMID:25484844

  10. The effect of ice crystal surface roughness on the retrieval of ice cloud microphysical and optical properties 

    E-print Network

    Xie, Yu

    2007-09-17

    on the retrieval of ice cloud effective particle size, optical thickness and cloud-top temperature. Three particle surface conditions, smooth, moderately rough and deeply rough, are considered in the visible and near-infrared channels (0.65 and 3.75 Ã...

  11. Aggregate Structure and Free Energy Changes in Chromonic Liquid Crystals

    E-print Network

    Collings, Peter

    Aggregate Structure and Free Energy Changes in Chromonic Liquid Crystals Alexandra J. Dickinson, Swarthmore College, Swarthmore, PA, USA Past and recent x-ray and absorption data on chromonic liquid crystal phase forms at higher concentrations. Keywords: aggregation; chromonic; liquid crystals

  12. Crystal structure of human nicotinic acid phosphoribosyltransferase

    PubMed Central

    Marletta, Ada Serena; Massarotti, Alberto; Orsomando, Giuseppe; Magni, Giulio; Rizzi, Menico; Garavaglia, Silvia

    2015-01-01

    Nicotinic acid phosphoribosyltransferase (EC 2.4.2.11) (NaPRTase) is the rate-limiting enzyme in the three-step Preiss–Handler pathway for the biosynthesis of NAD. The enzyme catalyzes the conversion of nicotinic acid (Na) and 5-phosphoribosyl-1-pyrophosphate (PRPP) to nicotinic acid mononucleotide (NaMN) and pyrophosphate (PPi). Several studies have underlined the importance of NaPRTase for NAD homeostasis in mammals, but no crystallographic data are available for this enzyme from higher eukaryotes. Here, we report the crystal structure of human NaPRTase that was solved by molecular replacement at a resolution of 2.9 Å in its ligand-free form. Our structural data allow the assignment of human NaPRTase to the type II phosphoribosyltransferase subfamily and reveal that the enzyme consists of two domains and functions as a dimer with the active site located at the interface of the monomers. The substrate-binding mode was analyzed by molecular docking simulation and provides hints into the catalytic mechanism. Moreover, structural comparison of human NaPRTase with the other two human type II phosphoribosyltransferases involved in NAD biosynthesis, quinolinate phosphoribosyltransferase and nicotinamide phosphoribosyltransferase, reveals that while the three enzymes share a conserved overall structure, a few distinctive structural traits can be identified. In particular, we show that NaPRTase lacks a tunnel that, in nicotinamide phosphoribosiltransferase, represents the binding site of its potent and selective inhibitor FK866, currently used in clinical trials as an antitumoral agent.

  13. Crystal Field Disorder in the Quantum Spin Ice Ground State of Tb2Sn2 xTixO7

    SciTech Connect

    Gaulin, Bruce D. [McMaster University; Zhang, J. [McMaster University; Dahlberg, M. L. [Pennsylvania State University; Matthews, Maria J. [Pennsylvania State University; Bert, F. [Universite Paris Sud, Orsay, France; Kermarrec, E. [Universite Paris Sud, Orsay, France; Fritsch, Katharina [McMaster University; Granroth, Garrett E [ORNL; Jiramongkolchai, P. [Princeton University; Amato, A. [Paul Scherrer Institut, Villigen, Switzerland; Baines, C. [Paul Scherrer Institut, Villigen, Switzerland; Cava, R. J. [Princeton University; Mendels, P. [Universite Paris Sud, Orsay, France; Schiffer, P [Pennsylvania State University

    2015-01-01

    Spin ice physics marries that of hydrogen disorder in water ice, first discussed almost 60 years ago by Pauling, and that of low temperature magnetism on certain networks of connected tetrahedra. Recently the classical spin ice mag- nets Ho2Ti2O7 and Dy2Ti2O7 have shown an emergent artificial magneto- statics , which manifests itself as Coulombic spin correlations and excitations behaving as diffusive magnetic monopoles. The related pyrochlore magnet, Tb2Ti2O7, has been proposed as a quantum variant of spin ice, stabilized by 1 virtual excitations between the crystal field (CF) ground state doublet appro- priate to Tb3+, and its low lying excited state doublet. Isostructural Tb2Sn2O7 displays soft spin ice order, and its Tb3+ ground and excited CF eigenstates are known to differ relative to those of Tb2Ti2O7. We present a comprehensive study of Tb2Sn2 xTixO7 showing a novel, dynamic spin liquid state for all x other than the end members (0, 2). This state is the result of disorder in the low lying Tb3+ CF environments which de-stabilizes the mechanism by which quantum fluctuations contribute to ground state selection in Tb2Sn2 xTixO7.

  14. Dynamics of Arctic Mixed Phase Clouds: A focus on the effects of ice crystal habits and nucleation

    NASA Astrophysics Data System (ADS)

    Komurcu, M.; Harrington, J. Y.

    2010-12-01

    The Arctic is warming significantly; this warming is greater than any other region on Earth. To understand the future atmospheric state of the Arctic, climate models are typically run through different climate scenarios. The common conclusion of all climate model simulations is that a warming in Arctic will occur. The degree of warming for the same scenarios, however, is inconsistent among the climate models. Clouds are ubiquitous over the Arctic and they strongly affect the surface radiative and energy budget. This result makes clouds a key component of the Arctic climate. Recent studies using regional climate models show that models are not capable of reproducing the supercooled liquid observed in clouds during the cold season. Large discrepancies exist in the partitioning of phase between ice and liquid water among different models. It is currently thought that these discrepancies are due to the way ice crystal habits are parameterized and the way ice is nucleated in models. However, the evolution of ice within clouds, and ice nucleation, depend critically on the dynamics that drive cloud scale motions. We will present results that attempt to separate the influences of microphysics and dynamics, with a view to understanding how dynamic processes affect the production and maintenance of supercooled liquid within Arctic cloud systems.

  15. Spatial and temporal variations in the age structure of Arctic sea ice

    USGS Publications Warehouse

    Belchansky, G.I.; Douglas, D.C.; Platonov, N.G.

    2005-01-01

    Spatial and temporal variations in the age structure of Arctic sea ice are investigated using a new reverse chronology algorithm that tracks ice-covered pixels to their location and date of origin based on ice motion and concentration data. The Beaufort Gyre tends to harbor the oldest (>10 years old) sea ice in the western Arctic while direct ice advection pathways toward the Transpolar Drift Stream maintain relatively young (10 years old (10+ year age class) were observed during 1989-2003. Since the mid-1990s, losses to the 10+ year age class lacked compensation by recruitment due to a prior depletion of all mature (6-10 year) age classes. Survival of the 1994 and 1996-1998 sea ice generations reestablished most mature age classes, and thereby the potential to increase extent of the 10+ year age class during the mid-2000s.

  16. Ice particle crystallization in the presence of ethanol: an in situ study by Raman and X-ray diffraction.

    PubMed

    Facq, Sébastien; Danède, Florence; Chazallon, Bertrand

    2013-06-13

    Two distinct ethanol aqueous solution droplets ((X(EtOH))L = 8.7 wt % and 46.5 wt %) are investigated by in situ Raman spectroscopy and X-ray diffraction between 253 and 88 K. Structural changes are identified by modifications in the O-H and C-H stretching modes (2800-3800 cm(-1) spectral region) during freezing and annealing events. They are attributed to the formation of ice and/or different hydrate structures in the EtOH-water system. At high initial ethanol concentration, the particle is found to be composed of a modified clathrate I (cubic structure) at 211 K on cooling and transformed into an ethanol hydrate II (monoclinic structure) on annealing between ?143 and 173 K. This latter decomposes at ?200 K and leaves an aqueous solution and ice Ih which further dissociates above ?230 K. At low initial concentration, ice first forms on cooling and the particle consists of a crystalline ice core embedded in a liquid layer of high ethanol content at ~200 K (or an amorphous layer at lower T). A new hydrate (IV) of distinct structure (orthorhombic) is observed on annealing (from 100 K) between ?123 K and ?142 K (depending on initial composition), which transforms into the ethanol hydrate II at ?160 K. The hydrate II decomposes at ?200 K, and ice Ih remains (and dissociate above ?220 K) in coexistence with the liquid layer of high ethanol content. It is proposed that the complex crystalline ice particles formed may have the potential to impact several atmospherical processes differently in comparison to the pure ice case. PMID:23682626

  17. Radiostratigraphy and age structure of the Greenland Ice Sheet

    NASA Astrophysics Data System (ADS)

    MacGregor, Joseph A.; Fahnestock, Mark A.; Catania, Ginny A.; Paden, John D.; Prasad Gogineni, S.; Young, S. Keith; Rybarski, Susan C.; Mabrey, Alexandria N.; Wagman, Benjamin M.; Morlighem, Mathieu

    2015-02-01

    Several decades of ice-penetrating radar surveys of the Greenland and Antarctic ice sheets have observed numerous widespread internal reflections. Analysis of this radiostratigraphy has produced valuable insights into ice sheet dynamics and motivates additional mapping of these reflections. Here we present a comprehensive deep radiostratigraphy of the Greenland Ice Sheet from airborne deep ice-penetrating radar data collected over Greenland by The University of Kansas between 1993 and 2013. To map this radiostratigraphy efficiently, we developed new techniques for predicting reflection slope from the phase recorded by coherent radars. When integrated along track, these slope fields predict the radiostratigraphy and simplify semiautomatic reflection tracing. Core-intersecting reflections were dated using synchronized depth-age relationships for six deep ice cores. Additional reflections were dated by matching reflections between transects and by extending reflection-inferred depth-age relationships using the local effective vertical strain rate. The oldest reflections, dating to the Eemian period, are found mostly in the northern part of the ice sheet. Within the onset regions of several fast-flowing outlet glaciers and ice streams, reflections typically do not conform to the bed topography. Disrupted radiostratigraphy is also observed in a region north of the Northeast Greenland Ice Stream that is not presently flowing rapidly. Dated reflections are used to generate a gridded age volume for most of the ice sheet and also to determine the depths of key climate transitions that were not observed directly. This radiostratigraphy provides a new constraint on the dynamics and history of the Greenland Ice Sheet.

  18. Crystal structure of Junin virus nucleoprotein.

    PubMed

    Zhang, Yinjie; Li, Le; Liu, Xiang; Dong, Shishang; Wang, Wenming; Huo, Tong; Guo, Yu; Rao, Zihe; Yang, Cheng

    2013-10-01

    Junin virus (JUNV) has been identified as the aetiological agent of Argentine haemorrhagic fever (AHF), which is a serious public health problem with approximately 5 million people at risk. It is treated as a potential bioterrorism agent because of its rapid transmission by aerosols. JUNV is a negative-sense ssRNA virus that belongs to the genus Arenavirus within the family Arenaviridae, and its genomic RNA contains two segments encoding four proteins. Among these, the nucleoprotein (NP) has essential roles in viral RNA synthesis and immune suppression, but the molecular mechanisms of its actions are only partially understood. Here, we determined a 2.2 Å crystal structure of the C-terminal domain of JUNV NP. This structure showed high similarity to the Lassa fever virus (LASV) NP C-terminal domain. However, both the structure and function of JUNV NP showed differences compared with LASV NP. This study extends our structural insight into the negative-sense ssRNA virus NPs. PMID:23884367

  19. Crystal structures of the human adiponectin receptors.

    PubMed

    Tanabe, Hiroaki; Fujii, Yoshifumi; Okada-Iwabu, Miki; Iwabu, Masato; Nakamura, Yoshihiro; Hosaka, Toshiaki; Motoyama, Kanna; Ikeda, Mariko; Wakiyama, Motoaki; Terada, Takaho; Ohsawa, Noboru; Hato, Masakatsu; Ogasawara, Satoshi; Hino, Tomoya; Murata, Takeshi; Iwata, So; Hirata, Kunio; Kawano, Yoshiaki; Yamamoto, Masaki; Kimura-Someya, Tomomi; Shirouzu, Mikako; Yamauchi, Toshimasa; Kadowaki, Takashi; Yokoyama, Shigeyuki

    2015-04-16

    Adiponectin stimulation of its receptors, AdipoR1 and AdipoR2, increases the activities of 5' AMP-activated protein kinase (AMPK) and peroxisome proliferator-activated receptor (PPAR), respectively, thereby contributing to healthy longevity as key anti-diabetic molecules. AdipoR1 and AdipoR2 were predicted to contain seven transmembrane helices with the opposite topology to G-protein-coupled receptors. Here we report the crystal structures of human AdipoR1 and AdipoR2 at 2.9 and 2.4 Å resolution, respectively, which represent a novel class of receptor structure. The seven-transmembrane helices, conformationally distinct from those of G-protein-coupled receptors, enclose a large cavity where three conserved histidine residues coordinate a zinc ion. The zinc-binding structure may have a role in the adiponectin-stimulated AMPK phosphorylation and UCP2 upregulation. Adiponectin may broadly interact with the extracellular face, rather than the carboxy-terminal tail, of the receptors. The present information will facilitate the understanding of novel structure-function relationships and the development and optimization of AdipoR agonists for the treatment of obesity-related diseases, such as type 2 diabetes. PMID:25855295

  20. The structural changes of water ice I during warmup

    NASA Technical Reports Server (NTRS)

    Jenniskens, Peter; Blake, David F.

    1994-01-01

    The polymorph transitions of vapor deposited water ice I during warmup from 15 K to 210 K was mapped by means of selected area electron diffraction. The polymorph transitions account for many phenomena observed in laboratory analog studies of cometary outgassing and radial diffusion in UV photolyzed interstellar ices.

  1. Changes in the Velocity Structure of the Greenland Ice Sheet

    Microsoft Academic Search

    Eric Rignot; Pannir Kanagaratnam

    2006-01-01

    Using satellite radar interferometry observations of Greenland, we detected widespread glacier acceleration below 66° north between 1996 and 2000, which rapidly expanded to 70° north in 2005. Accelerated ice discharge in the west and particularly in the east doubled the ice sheet mass deficit in the last decade from 90 to 220 cubic kilometers per year. As more glaciers accelerate

  2. Crystal Structures of Respiratory Pathogen Neuraminidases

    SciTech Connect

    Hsiao, Y.; Parker, D; Ratner, A; Prince, A; Tong, L

    2009-01-01

    Currently there is pressing need to develop novel therapeutic agents for the treatment of infections by the human respiratory pathogens Pseudomonas aeruginosa and Streptococcus pneumoniae. The neuraminidases of these pathogens are important for host colonization in animal models of infection and are attractive targets for drug discovery. To aid in the development of inhibitors against these neuraminidases, we have determined the crystal structures of the P. aeruginosa enzyme NanPs and S. pneumoniae enzyme NanA at 1.6 and 1.7 {angstrom} resolution, respectively. In situ proteolysis with trypsin was essential for the crystallization of our recombinant NanA. The active site regions of the two enzymes are strikingly different. NanA contains a deep pocket that is similar to that in canonical neuraminidases, while the NanPs active site is much more open. The comparative studies suggest that NanPs may not be a classical neuraminidase, and may have distinct natural substrates and physiological functions. This work represents an important step in the development of drugs to prevent respiratory tract colonization by these two pathogens.

  3. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

    NASA Astrophysics Data System (ADS)

    Gillan, M. J.; Alfè, D.; Bygrave, P. J.; Taylor, C. R.; Manby, F. R.

    2013-09-01

    We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mEh/monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproduce very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested.

  4. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.

    PubMed

    Gillan, M J; Alfè, D; Bygrave, P J; Taylor, C R; Manby, F R

    2013-09-21

    We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mE(h)/monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproduce very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested. PMID:24070273

  5. Structure dependent hydrogen induced etching features of graphene crystals

    NASA Astrophysics Data System (ADS)

    Thangaraja, Amutha; Shinde, Sachin M.; Kalita, Golap; Papon, Remi; Sharma, Subash; Vishwakarma, Riteshkumar; Sharma, Kamal P.; Tanemura, Masaki

    2015-06-01

    H2 induced etching of graphene is of significant interest to understand graphene growth process as well as to fabricate nanoribbons and various other structures. Here, we demonstrate the structure dependent H2 induced etching behavior of graphene crystals. We synthesized graphene crystals on electro-polished Cu foil by an atmospheric pressure chemical vapor deposition process, where some of the crystals showed hexagonal shaped snowflake-dendritic morphology. Significant differences in H2 induced etching behavior were observed for the snowflake-dendritic and regular graphene crystals by annealing in a gas mixture of H2 and Ar. The regular graphene crystals were etched anisotropically creating hexagonal holes with pronounced edges, while etching of all the dendritic crystals occurred from the branches of lobs creating symmetrical fractal structures. The etching behavior provides important clue of graphene nucleation and growth as well as their selective etching to fabricate well-defined structures for nanoelectronics.

  6. Crystal structure of ruthenocenecarbo­nitrile

    PubMed Central

    Strehler, Frank; Korb, Marcus; Lang, Heinrich

    2015-01-01

    The mol­ecular structure of ruthenocenecarbo­nitrile, [Ru(?5-C5H4C N)(?5-C5H5)], exhibits point group symmetry m, with the mirror plane bis­ecting the mol­ecule through the C N substituent. The RuII atom is slightly shifted from the ?5-C5H4 centroid towards the C N substituent. In the crystal, mol­ecules are arranged in columns parallel to [100]. One-dimensional inter­molecular ?–? inter­actions [3.363?(3)?Å] between the C N carbon atom and one carbon of the cyclo­penta­dienyl ring of the overlaying mol­ecule are present.

  7. Crystal Distortion of Dy2Ti2O7 at the Spin Ice Transition Temperature

    SciTech Connect

    Suzuki, H.; Hata, F.; Xue, Y.; Kaneko, H.; Hosomichi, A.; Abe, S. [Department of Physics, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Higashinaka, R.; Nakatsuji, S.; Maeno, Y. [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)

    2006-09-07

    Dy2Ti2O7 with the pyrochlore structure shows a spin ice transition at about 1 K. The Dy3+ ion in this compound has an effective spin Seff=1/2. The Dy ions reside on the vertices of corner-linked tetrahedra. Due to a strong single-ion anisotropy, the ground state of Dy3+ is well expressed by an Ising doublet with local <111> quantization axes. We measured the x-ray diffraction for a Dy2Ti2O7 powder sample between 0.15 K. and 20 K. The lattice spacing increases drastically between 1.5 K and about 1 K, with decreasing temperature. The lattice spacing of the (222) diffraction is considerably larger than the other directions.

  8. Structure and dynamics in hexagonal ice: A molecular dynamics simulation with an ab rinifio polarizable and flexible potential

    E-print Network

    Sciortino, Francesco

    of hexagonal ice (Ih). We focus on (i) the intramolecular and intermolecular structure, a subject of longStructure and dynamics in hexagonal ice: A molecular dynamics simulation with an ab rinifio)]. The collective low frequency modes in the simulated ice are in good agreement with the experimental data in the c

  9. Midlatitude Cirrus Clouds Derived from Hurricane Nora: A Case Study with Implications for Ice Crystal Nucleation and Shape.

    NASA Astrophysics Data System (ADS)

    Sassen, Kenneth; Arnott, W. Patrick; O'C. Starr, David; Mace, Gerald G.; Wang, Zhien; Poellot, Michael R.

    2003-04-01

    Hurricane Nora traveled up the Baja Peninsula coast in the unusually warm El Niño waters of September 1997 until rapidly decaying as it approached southern California on 24 September. The anvil cirrus blowoff from the final surge of tropical convection became embedded in subtropical flow that advected the cirrus across the western United States, where it was studied from the Facility for Atmospheric Remote Sensing (FARS) in Salt Lake City, Utah, on 25 September. A day later, the cirrus shield remnants were redirected southward by midlatitude circulations into the southern Great Plains, providing a case study opportunity for the research aircraft and ground-based remote sensors assembled at the Clouds and Radiation Testbed (CART) site in northern Oklahoma. Using these comprehensive resources and new remote sensing cloud retrieval algorithms, the microphysical and radiative cloud properties of this unusual cirrus event are uniquely characterized.Importantly, at both the FARS and CART sites the cirrus generated spectacular halos and arcs, which acted as a tracer for the hurricane cirrus, despite the limited lifetimes of individual ice crystals. Lidar depolarization data indicate widespread regions of uniform ice plate orientations, and in situ particle replicator data show a preponderance of pristine, solid hexagonal plates and columns. It is suggested that these unusual aspects are the result of the mode of cirrus particle nucleation, presumably involving the lofting of sea salt nuclei in strong thunderstorm updrafts into the upper troposphere. This created a reservoir of haze particles that continued to produce halide-salt-contaminated ice crystals during the extended period of cirrus cloud maintenance. The inference that marine microbiota are embedded in the replicas of some ice crystals collected over the CART site points to the longevity of marine effects. Various nucleation scenarios proposed for cirrus clouds based on this and other studies, and the implications for understanding cirrus radiative properties on a global scale, are discussed.

  10. Water structure in cubic insulin crystals.

    PubMed Central

    Badger, J; Caspar, D L

    1991-01-01

    The electron density distribution of the solvent in the cubic insulin crystal structure, which occupies 65% of the volume, has been mapped from 1.7-A resolution diffraction data by an iterative difference Fourier method, using the previously determined protein structure as the refinement restraint. Starting with phases from the protein and a flat solvent model, the difference map calculated from the data was added outside the protein envelope, and the modified map was then used to recalculate phases for the iterative refinement. Tests of the method with model data, with the experimental data and a variant protein model, and by carrying out a partial refinement of the solvent map demonstrate that the refinement algorithm produces reliable values for the solvent density within the noise level of the data. Fluctuations in density are observed throughout the solvent space, demonstrating that nonrandom arrangements of the water molecules extend several layers from the well-ordered hydration shell in contact with the protein surface. Such ordering may account for the hydration force opposing close approach of hydrophilic surfaces and other long-range water-dependent interactions in living structures. Images PMID:1988957

  11. Polymorphic crystal structures of an all-AT DNA dodecamer.

    PubMed

    Acosta-Reyes, Francisco J; Subirana, Juan A; Pous, Joan; Sánchez-Giraldo, Raquel; Condom, Núria; Baldini, Roberto; Malinina, Lucy; Campos, J Lourdes

    2015-03-01

    In this work, we explore the influence of different solvents and ions on the crystallization behavior of an all-AT dodecamer d(AATAAATTTATT)2 In all cases, the oligonucleotides are found as continuous columns of stacked duplexes. The spatial organization of such columns is variable; consequently we have obtained seven different crystal forms. The duplexes can be made to crystallize in either parallel or crossed columns. Such versatility in the formation of a variety of crystal forms is characteristic for this sequence. It had not been previously reported for any other sequence. In all cases, the oligonucleotide duplexes have been found to crystallize in the B form. The crystallization conditions determine the organization of the crystal, although no clear local interactions have been detected. Mg(2+) and Ni(2+) can be used in order to obtain compact crossed structures. DNA-DNA interactions in the crystals of our all-AT duplexes present crossovers which are different from those previously reported for mixed sequence oligonucleotides. Our results demonstrate that changes in the ionic atmosphere and the crystallization solvent have a strong influence on the DNA-DNA interactions. Similar ionic changes will certainly influence the biological activity of DNA. Modulation of the crystal structure by ions should also be explored in DNA crystal engineering. Liquid crystals with a peculiar macroscopic shape have also been observed. © 2014 Wiley Periodicals, Inc. Biopolymers 103: 123-133, 2015. PMID:25257185

  12. Three-Dimensional Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, B.; /SLAC

    2006-09-07

    We discuss simulated photonic crystal structure designs for laser-driven particle acceleration, focusing on three-dimensional planar structures based on the so-called ''woodpile'' lattice. We describe guiding of a speed-of-light accelerating mode by a defect in the photonic crystal lattice and discuss the properties of this mode, including particle beam dynamics and potential coupling methods for the structure. We also discuss possible materials and power sources for this structure and their effects on performance parameters, as well as possible manufacturing techniques and the required tolerances. In addition we describe the computational technique and possible improvements in numerical modeling that would aid development of photonic crystal structures.

  13. Predicting crystal structure by merging data mining with quantum mechanics

    Microsoft Academic Search

    Christopher C. Fischer; Kevin J. Tibbetts; Dane Morgan; Gerbrand Ceder

    2006-01-01

    Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted effectively with quantum mechanics if an

  14. Undergraduates Improve upon Published Crystal Structure in Class Assignment

    ERIC Educational Resources Information Center

    Horowitz, Scott; Koldewey, Philipp; Bardwell, James C.

    2014-01-01

    Recently, 57 undergraduate students at the University of Michigan were assigned the task of solving a crystal structure, given only the electron density map of a 1.3 Å crystal structure from the electron density server, and the position of the N-terminal amino acid. To test their knowledge of amino acid chemistry, the students were not given the…

  15. Numerical simulation of the flow fields around falling ice crystals with inclined orientation and the hydrodynamic torque

    NASA Astrophysics Data System (ADS)

    Hashino, Tempei; Chiruta, Mihai; Polzin, Dierk; Kubicek, Alexander; Wang, Pao K.

    2014-12-01

    The flow field and orientation of ice particles are fundamental information to understand cloud microphysical processes, optical phenomena, and electric-field induced orientation and to improve remote sensing of ice clouds. The purpose of this study is to investigate the flow fields and hydrodynamic torques of falling ice columns and hexagonal plates with their largest dimension inclined with respect to the airflow. The Reynolds numbers range from 2 to 70 for columns and 2 to 120 for plates. The flow fields are obtained by numerically solving the relevant Navier-Stokes equations under the assumption of air incompressibility. It was found that for the intermediate Reynolds number the streamlines around the inclined crystals exhibit less spiral rotation behind them than those around the stable posture. The vorticity magnitude was larger in the upstream side and broader in the downstream than the one without inclination. For plates, a high-pressure dome on the center of the lower basal face disappears with inclination, possibly leading to an increase of riming there. The torques acting on the crystals have a local maximum over the inclined angle and exhibit almost symmetric around 45° over the range of Reynolds numbers. The torque parameterization was performed under pressures of 300, 500, and 800 hPa as a function of Reynolds number and aspect ratio. It was found that the time scale of rotation for plates is smaller than the one for columns. Furthermore, the torque formula was applied to assess alignment of crystals along electric fields. It was found that these crystals of millimeter size require 120 kV/m for the electrical alignment, which agrees with previous studies.

  16. Rotating micro-structures in Antarctic cold basal ice: implications for glacier flow and its interpretation

    Microsoft Academic Search

    Denis Samyn; Sean J. Fitzsimons; Reginald D. Lorrain

    2010-01-01

    Structural analyses were conducted in the basal zone of an Antarctic glacier. The studied basal ice sequence was retrieved\\u000a from a 20-m-long subglacial tunnel dug at the margin of the glacier and is at the temperature of ?17°C. For the first time,\\u000a rotating clast systems embedded within debris-rich ice were thin-sectioned using specially designed cutting techniques. The\\u000a observed structures reflect

  17. Hybrid photonic crystal and conventional waveguide structures

    NASA Astrophysics Data System (ADS)

    Kim, Seunghyun

    Higher levels of integration are required in planar lightwave circuits (PLCs) to lower costs and increase functionality in smaller footprint. Many different approaches using conventional waveguides (CWGs) and photonic crystal (PhC) structures have been proposed to meet such demands. CWGs are attractive due to low propagation loss, low coupling loss to and from fiber, and low dispersion. However the large radius of curvature required for high efficiency bends limits the possible level of integration in PLCs. Alternatively, PhCs have received much attention due to their capability to manipulate light propagation in a compact region. However, high propagation loss and coupling loss from and to fiber are problematic issues for PhC structures. In this dissertation, I examine the combination of PhCs and CWGs in hybrid structures that leverage the advantages of each approach. Hybrid structures consist of CWGs for the low loss transport of light integrated with PhC regions of very limited spatial extent to dramatically reduce the size of waveguide devices. This preserves the traditional advantages of CWGs while advantageously using the attractive properties of PhCs. Ultracompact high efficiency 90 degree bends, splitters, and a polarizing beam splitter using hybrid PhC and CWG structures are numerically designed and analyzed. Wave vector diagrams have been used to understand hybrid PhC and CWG structures. For some cases, diffraction at the periodic boundary surface of PhC limits the maximum 90 degree bend efficiencies. A micro genetic algorithm (muGA) combined with 2-D finite difference time domain (FDTD) method is used to effectively suppress undesired diffraction by manipulating parameters of the PhC region and the periodic boundary layer which in turn maximizes the bend efficiency. A compact Mach-Zender interferometer and ring resonators are designed by combining ultracompact high efficiency hybrid PhC and CWG 90 degree bend and splitter structures. The proposed Mach-Zender interferometer and ring resonator show attractive performance characteristics and design flexibilities.

  18. Catalytic crystallization of ices by small silicate smokes at temperatures less than 20K

    NASA Astrophysics Data System (ADS)

    Moore, M.; Ferrante, R.; Hudson, R.; Tanabe, T.; Nuth, J.

    1993-03-01

    Samples of methanol and water ices condensed from the vapor onto aluminum substrates at low temperatures (below approximately 80 K) form amorphous ices; annealing at temperatures in excess of 140-155 K is usually required to convert such amorphous samples to crystalline ices. However, we have found that when either methanol or water vapor is deposited on to aluminum substrates that have been coated with a thin (0.1-0.5 mm) layer of amorphous silicate smoke, the ices condense in crystalline form. We believe that crystalline ice forms as the result of energy liberated at the ice/silicate interface perhaps due to weak bonding of the ice at defect sites on the grains and the very high surface to volume ratio and defect density of these smokes. Annealing of amorphous water ice mixed with more volatile components such as methane, carbon monoxide, etc., has been suggested as an efficient way to produce clatherates in the outer solar nebula and thus explain the volatile content of comets and icy satellites of the outer planets. This hypothesis may need to be re-examined if amorphous ice does not form on cold silicate grains.

  19. Catalytic crystallization of ices by small silicate smokes at temperatures less than 20K

    NASA Technical Reports Server (NTRS)

    Moore, M.; Ferrante, R.; Hudson, R.; Tanabe, T.; Nuth, J.

    1993-01-01

    Samples of methanol and water ices condensed from the vapor onto aluminum substrates at low temperatures (below approximately 80 K) form amorphous ices; annealing at temperatures in excess of 140-155 K is usually required to convert such amorphous samples to crystalline ices. However, we have found that when either methanol or water vapor is deposited on to aluminum substrates that have been coated with a thin (0.1-0.5 mm) layer of amorphous silicate smoke, the ices condense in crystalline form. We believe that crystalline ice forms as the result of energy liberated at the ice/silicate interface perhaps due to weak bonding of the ice at defect sites on the grains and the very high surface to volume ratio and defect density of these smokes. Annealing of amorphous water ice mixed with more volatile components such as methane, carbon monoxide, etc., has been suggested as an efficient way to produce clatherates in the outer solar nebula and thus explain the volatile content of comets and icy satellites of the outer planets. This hypothesis may need to be re-examined if amorphous ice does not form on cold silicate grains.

  20. Microphysical Consequences of the Spatial Distribution of Ice Nucleation in Mixed-Phase Stratiform Clouds

    SciTech Connect

    Yang, Fan; Ovchinnikov, Mikhail; Shaw, Raymond A.

    2014-07-28

    Mixed-phase stratiform clouds can persist even with steady ice precipitation fluxes, and the origin and microphysical properties of the ice crystals are of interest. Vapor deposition growth and sedimentation of ice particles along with a uniform volume source of ice nucleation, leads to a power law relation between ice water content wi and ice number concentration ni with exponent 2.5. The result is independent of assumptions about the vertical velocity structure of the cloud and is therefore more general than the related expression of Yang et al. [2013]. The sensitivity of the wi-ni relationship to the spatial distribution of ice nucleation is confirmed by Lagrangian tracking and ice growth with cloud-volume, cloud-top, and cloud-base sources of ice particles through a time-dependent cloud field. Based on observed wi and ni from ISDAC, a lower bound of 0.006 m^3/s is obtained for the ice crystal formation rate.

  1. Low modulus polymer packaged optical fiber sensor for macrocrack monitoring in ice structures of cold regions

    NASA Astrophysics Data System (ADS)

    Ren, Peng; Zhou, Zhi

    2014-09-01

    Ice structures provide load-bearing capability for energy exploitation and transportation in cold regions. Meanwhile, staff and facilities take a risk due to large amounts of distributed macrocracks in ice roads, ice bridges, and ice platforms. It is critical to monitor macrocracks for detecting and understanding the fracture process under such a harsh environment. Aiming to obtain real-time, long-term, and quantitative crack opening information for ice structures, this paper presents a feasibility study on monitoring macrocracks with a low modulus polymer packaged optical fiber sensor. Brillouin optical time-domain analysis-based sensing technology is utilized for the distributed strain measurement. According to in situ monitoring requirements, a type of silicone rubber material with appropriate mechanical properties is selected to fabricate the sensor. On this basis, a strain transfer analysis on the packaged and embedded sensor is carried out to derive the relation between the optical measurement and the increment of the crack width. The prototypes have been evaluated by demonstration tests on a tensile device and an ice road model. The experimental results show the sensor can survive in a cold environment and under the large strain resulting from the macrocrack opening. These measured data agree well with the linear calibration. The macrocracks opening in large-scale ice structures can be characterized based on the optical sensor.

  2. Structure and OH-stretch spectroscopy of low- and high-density amorphous ices.

    PubMed

    Tainter, C J; Shi, L; Skinner, J L

    2014-04-01

    We use the E3B water simulation model (which explicitly includes three-body interactions) and molecular dynamics simulations to study the structure of low- and high-density amorphous ices. We find that the "interstitial" molecule in high-density amorphous ice, which is responsible for the higher density, is not hydrogen bonded to the central molecule or its nearest neighbors. This molecule enforces a wider range of local environments as demonstrated by the tetrahedral order parameter, whereas the local structure of low-density amorphous ice is more ordered. We also present theoretical vibrational spectra (infrared, Raman, and two-dimensional infrared) for the amorphous phases, for both HOD/D2O and H2O. The results are in qualitative agreement with experiment and reflect the fact that low-density amorphous ice is more ordered, with stronger hydrogen bonds, compared to high-density amorphous ice. For both the structural analysis and spectral calculations, we compare the results for the amorphous ices with those for crystalline ice Ih and supercooled water. PMID:24712797

  3. Structure and OH-stretch spectroscopy of low- and high-density amorphous ices

    NASA Astrophysics Data System (ADS)

    Tainter, C. J.; Shi, L.; Skinner, J. L.

    2014-04-01

    We use the E3B water simulation model (which explicitly includes three-body interactions) and molecular dynamics simulations to study the structure of low- and high-density amorphous ices. We find that the "interstitial" molecule in high-density amorphous ice, which is responsible for the higher density, is not hydrogen bonded to the central molecule or its nearest neighbors. This molecule enforces a wider range of local environments as demonstrated by the tetrahedral order parameter, whereas the local structure of low-density amorphous ice is more ordered. We also present theoretical vibrational spectra (infrared, Raman, and two-dimensional infrared) for the amorphous phases, for both HOD/D2O and H2O. The results are in qualitative agreement with experiment and reflect the fact that low-density amorphous ice is more ordered, with stronger hydrogen bonds, compared to high-density amorphous ice. For both the structural analysis and spectral calculations, we compare the results for the amorphous ices with those for crystalline ice Ih and supercooled water.

  4. Recent advances in ice interaction and force estimation processes for vertical structures

    SciTech Connect

    Arunachalam, A.V.M. [Wiser Associates, Inc., St. John`s, New Foundland (Canada)

    1995-12-31

    The present paper briefly traces the advances made, in the last twenty years, in the understanding of ice-structure interaction and design force estimation processes. The particular aim of this paper is to identify from various experimental data, the common parameters that influence the variation of ice strength or stress or pressure and to include those influences in the prediction of design ice forces on vertical structures. Ice force on vertical structures, from this work, is expressed in terms of the dimensionless pressure (p{sub e}/u{sup 2}{rho}{sub i}) which varies inversely as a function of dimensionless strain-rate, (defined as u{sup 2}/g1{sub c}), and is given as a family of curves for various ranges of aspect ratio, (defined as B/1{sub c}). This work is of considerable improvement to earlier works on this topic using similar approach.

  5. Growth of Sillenite-Structure Single Crystals

    Microsoft Academic Search

    V. M. Skorikov; Yu. F. Kargin; A. V. Egorysheva; V. V. Volkov; M. Gospodinov

    2005-01-01

    The main processes for preparing bulk single crystals and films of photorefractive and piezoelectric Bi12MxO20±? (M = Group II–VIII elements) sillenite compounds are considered. Experimental data are summarized on the crystal growth of\\u000a Bi12MxO20±? from the melt and under hydrothermal conditions, and the key morphological features of sillenites are analyzed. Various types\\u000a of macroscopic growth defects in sillenite-type crystals are

  6. Spatial and temporal variations in the age structure of Arctic sea ice

    USGS Publications Warehouse

    Belchansky, G.I.; Douglas, D.C.; Platonov, N.G.

    2005-01-01

    Spatial and temporal variations in the age structure of Arctic sea ice are investigated using a new reversechronology algorithm that tracks ice-covered pixels to their location and date of origin based on ice motion and concentration data. The Beaufort Gyre tends to harbor the oldest (>10 years old) sea ice in the western Arctic while direct ice advection pathways toward the Transpolar Drift Stream maintain relatively young (???5 years) ice in the eastern Arctic. Persistent net losses (-4.2% yr-1) in extent of ice >10 years old (10+ year age class) were observed during 1989-2003. Since the mid-1990s, losses to the 10+ year age class lacked compensation by recruitment due to a prior depletion of all mature (6-10 year) age classes. Survival of the 1994 and 1996-1998 sea ice generations reestablished most mature age classes, and thereby the potential to increase extent of the 10+ year age class during the mid-2000s. Copyright 2005 by the American Geophysical Union.

  7. The dynamics of frazil ice formation in leads and its role in the mass balance of the sea ice pack.

    NASA Astrophysics Data System (ADS)

    Heorton, Harry; Feltham, Daniel

    2015-04-01

    Lead are cracks in sea ice that expose the ocean to the cold atmosphere resulting in the supercooling of the ocean and the formation of frazil ice crystals within the mixed layer. Here we present two studies of ice formation in leads: a single lead model focussing on frazil crystals of varying size within the vertical structure of the mixed layer; a new module explicitly describing frazil ice formation in leads incorporated into the Los Alamos sea ice model (CICE). Both studies consider the supercooling of the ocean, the concentration of frazil crystals within the ocean and their precipitation to the ocean surface as grease ice pushed against one of the lead edges by wind and water drag. The results from the single lead model show how the vertical structure of the mixed layer develops after the lead opens. Sensitivity studies reveal how changing wind speeds play the greatest role in the time taken to refreeze a lead. In the CICE model the new module slows down the refreezing of leads resulting in an longer period of frazil ice production when compared to the original model code. The fraction of frazil-derived sea ice increases from 10% to 50% with the inclusion of the new module. Ice formation rates are increased in areas of high ice concentration and thus has a greater impact within multiyear ice than in the marginal seas. The thickness of sea ice in the central Arctic increases by over 0.5 m whereas within the Antarctic it remains unchanged.

  8. Optical spectra of orientationally disordered crystals. VI. The Raman spectrum of the translational lattice vibrations of ice Ih

    Microsoft Academic Search

    P. T. T. Wong; E. Whalley

    1976-01-01

    The Raman spectrum of the translational vibrations of polycrystalline ice Ih has been investigated in the range 350-20 cm-1. All the vibrations are Raman active, and there is much fine structure, presumably due to particular points in the Brillouin zone. Tentative assignments are suggested for some of the features. The theory of the Raman scattering by the translational vibrations of

  9. Snow crystal imaging using scanning electron microscopy: III. Glacier ice, snow and biota

    Microsoft Academic Search

    A. RANGO; W. P. WERGIN; E. F. ERBE; E. G. JOSBERGER

    2000-01-01

    Low-temperature scanning electron microscopy (SEM) was used to observe metamorphosed snow, glacial firn, and glacial ice obtained from South Cascade Glacier in Washington State, USA. Biotic samples consisting of algae (Chlamydomonas nivalis) and ice worms (a species of oligochaetes) were also collected and imaged. In the field, the snow and biological samples were mounted on copper plates, cooled in liquid

  10. Sea Ice, an Antarctic Habitat

    NSDL National Science Digital Library

    A 'click-and-learn' sub site hosted by the Alfred Wegener Institute Foundation for Polar and Marine Research (AWI), this is a succinct, educational tour of sea-ice and its associated ecological communities. Short synopses introduce the dynamics of sea-ice formation, the microstructure of sea-ice (including crystal structure, brine channels, and ice algae), the effects of ice melt on resident organisms, the logistics of sea-ice research, and _land fast-ice_ and platelet ice habitats. Introductions also exist for the following organisms: krill; whales (i.e., Orcas, southern bottlenosesd dolphins, minke whales); sea birds (i.e., skuas and snow petrals), penguins (i.e., emperor, adelie, and chinstraps), and seals (i.e., weddell, crabeater, leopard, and ross.) Enlargeable thumbnail images accompany the habitat and inhabitant descriptions. Further investigations (at an accelerated level) are prompted with the inclusion of bibliographic references and scientific research presentations (in PDF format) on fast-ice and platelet ice, as well as links to the main site for the AWI.

  11. Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases

    Microsoft Academic Search

    Artem R. Oganov; Yanming Ma; Andriy O. Lyakhov; Mario Valle; Carlo Gatti

    2010-01-01

    \\u000a Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical\\u000a composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed “crystal\\u000a structure prediction problem”, and recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary\\u000a Xtallography) made an important progress in solving it, enabling efficient and reliable prediction

  12. In vivo protein crystallization opens new routes in structural biology

    PubMed Central

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; DePonte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-01-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo–grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  13. In vivo protein crystallization opens new routes in structural biology.

    PubMed

    Koopmann, Rudolf; Cupelli, Karolina; Redecke, Lars; Nass, Karol; Deponte, Daniel P; White, Thomas A; Stellato, Francesco; Rehders, Dirk; Liang, Mengning; Andreasson, Jakob; Aquila, Andrew; Bajt, Sasa; Barthelmess, Miriam; Barty, Anton; Bogan, Michael J; Bostedt, Christoph; Boutet, Sébastien; Bozek, John D; Caleman, Carl; Coppola, Nicola; Davidsson, Jan; Doak, R Bruce; Ekeberg, Tomas; Epp, Sascha W; Erk, Benjamin; Fleckenstein, Holger; Foucar, Lutz; Graafsma, Heinz; Gumprecht, Lars; Hajdu, Janos; Hampton, Christina Y; Hartmann, Andreas; Hartmann, Robert; Hauser, Günter; Hirsemann, Helmut; Holl, Peter; Hunter, Mark S; Kassemeyer, Stephan; Kirian, Richard A; Lomb, Lukas; Maia, Filipe R N C; Kimmel, Nils; Martin, Andrew V; Messerschmidt, Marc; Reich, Christian; Rolles, Daniel; Rudek, Benedikt; Rudenko, Artem; Schlichting, Ilme; Schulz, Joachim; Seibert, M Marvin; Shoeman, Robert L; Sierra, Raymond G; Soltau, Heike; Stern, Stephan; Strüder, Lothar; Timneanu, Nicusor; Ullrich, Joachim; Wang, Xiaoyu; Weidenspointner, Georg; Weierstall, Uwe; Williams, Garth J; Wunderer, Cornelia B; Fromme, Petra; Spence, John C H; Stehle, Thilo; Chapman, Henry N; Betzel, Christian; Duszenko, Michael

    2012-03-01

    Protein crystallization in cells has been observed several times in nature. However, owing to their small size these crystals have not yet been used for X-ray crystallographic analysis. We prepared nano-sized in vivo-grown crystals of Trypanosoma brucei enzymes and applied the emerging method of free-electron laser-based serial femtosecond crystallography to record interpretable diffraction data. This combined approach will open new opportunities in structural systems biology. PMID:22286384

  14. Validation and Determination of Ice Water Content - Radar Reflectivity Relationships during CRYSTAL-FACE: Flight Requirements for Future Comparisons

    NASA Technical Reports Server (NTRS)

    Sayres, D. S.; Smith, J. B.; Pittman, J. V.; Weinstock, E. M.; Anderson, J. G.; Heymsfield, G.; Fridland, A. M.; Ackerman, A. S.

    2007-01-01

    In order for clouds to be more accurately represented in global circulation models (GCM), there is need for improved understanding of the properties of ice such as the total water in ice clouds, called ice water content (IWC), ice particle sizes and their shapes. Improved representation of clouds in models will enable GCMs to better predict for example, how changes in emissions of pollutants affect cloud formation and evolution, upper tropospheric water vapor, and the radiative budget of the atmosphere that is crucial for climate change studies. An extensive cloud measurement campaign called CRYSTAL-FACE was conducted during Summer 2002 using instrumented aircraft and a variety of instruments to measure properties of ice clouds. This paper deals with the measurement of IWC using the Harvard water vapor and total water instruments on the NASA WB-57 high-altitude aircraft. The IWC is measured directly by these instruments at the altitude of the WB-57, and it is compared with remote measurements from the Goddard Cloud Radar System (CRS) on the NASA ER-2. CRS measures vertical profiles of radar reflectivity from which IWC can be estimated at the WB-57 altitude. The IWC measurements obtained from the Harvard instruments and CRS were found to be within 20-30% of each other. Part of this difference was attributed to errors associated with comparing two measurements that are not collocated in time an space since both aircraft were not in identical locations. This study provides some credibility to the Harvard and CRS-derived IWC measurements that are in general difficult to validate except through consistency checks using different measurement approaches.

  15. Electronic Structure of Point Defects in Crystals

    Microsoft Academic Search

    M. H. L. Pryce

    1962-01-01

    Impurity ions in insulating crystals can be regarded as isolated electronic systems. Their paramagnetic resonance is determined by their ground state characteristics, which can be derived from application of Hund's rules, together with simple applications of ligand-field theory and consideration of spin-orbit interaction. The paramagnetic resonance is characteristic of the ion and its coordination in the crystal, and furnishes a

  16. Electronic structure of Cr{sup 3+} in forsterite crystals

    SciTech Connect

    Avanesov, A.G.; Zhorin, V.V.; Pisarenko, V.F. [Kuban` State Univ., Krasnodar (Russian Federation)

    1994-11-01

    Specific properties of silicate crystals that make them promising in applications as active media for IR tunable lasers are discussed. The energy level structure of Cr{sup 3+} ions in a forsterite crystal field is analyzed. 4 refs., 3 tabs.

  17. Application of the Discontinuous Galerkin method to computation of ice crystal scattering properties

    NASA Astrophysics Data System (ADS)

    Tang, G.; Panetta, R. L.; Yang, P.

    2009-12-01

    The Discontinuous Galerkin (DG) method has recently proven successful in numerical simulations of solutions to electromagnetic and fluid dynamic equations. Here we use the method to compute optical properties of single ice particles with circular and hexagonal cross-sections, in two-dimensional geometry. The method presents two distinct advantages over finite difference methods: use of an unstructured grid allows a good fit to particle shape, and the use of polynomial interpolants on grid elements allows choice of grid resolution on the order of a half-wavelength, a factor of 10 larger than in finite difference methods. The computations are done in the time domain, with a fourth order Runga-Kutta time-stepping method. Our interest is in the regime of large particle size. We show results for two particle sizes, ka=50 and ka=100, and two wavelengths: one non-absorptive, corresponding to the peak in solar shortwave radiation, and one absorptive, corresponding to the peak in terrestrial longwave radiation. In each case, phase matrices for circular cross-sections computed using the DG method compare very favorably with analytical solutions. In the case of hexagonal cross-section, where analytical solutions are not available, we show good agreement of results from DG computations with results from ray-tracing calculations. We consider random orientations and discuss some fine structure features of the far-field scattered wave in the hexagonal case that have not been reported before.

  18. Band structures of bilayer radial phononic crystal plate with crystal gliding

    NASA Astrophysics Data System (ADS)

    Ma, Ting; Chen, Tianning; Wang, Xiaopeng; Li, Yinggang; Wang, Peng

    2014-09-01

    Lamb wave propagation in bilayer radial phononic crystal plate with crystal gliding is investigated. Axial symmetric model in cylindrical coordinate is applied to the bilayer radial phononic crystal plate for band structure calculation and transmission spectra. Gliding in radial direction and direction vertical to plate thickness is analyzed to modulate band gaps. Physical mechanism of gliding effects on radial phononic crystal plate is also studied with displacement fields of super cells. Numerical results show that crystal gliding both in radial direction and direction vertical to plate thickness can significantly tune omnidirectional band gaps. New lower band gaps occur and attenuation areas in transmission spectra are in good agreement with gaps of band structure calculation. Band structure evolution together with eigenmodes indicate that gliding effect converts lamb wave modes resulting in separations or interactions of adjacent bands to open new gaps or close the original ones. In addition, band gaps' sensitivity to crystal gliding is also investigated. Higher gaps are more sensitive to crystal gliding in thickness direction, and lowest gap extends in the map. Crystal gliding in radial direction can open new lowest order gap and open or close another two higher gaps, while the fourth gap is insensitive to it. The omnidirectional band gaps properties have potential application in acoustic device with isotropic gap characters.

  19. Part A: Cirrus ice crystal nucleation and growth. Part B: Automated analysis of aircraft ice particle data

    NASA Technical Reports Server (NTRS)

    Arnott, William P.; Hallett, John; Hudson, James G.

    1995-01-01

    Specific measurement of cirrus crystals by aircraft and temperature modified CN are used to specify measurements necessary to provide a basis for a conceptual model of cirrus particle formation. Key to this is the ability to measure the complete spectrum of particles at cirrus levels. The most difficult regions for such measurement is from a few to 100 microns, and uses a replicator. The details of the system to automate replicator data analysis are given, together with an example case study of the system provided from a cirrus cloud in FIRE 2, with particles detectable by replicator and FSSP, but not 2DC.

  20. Arctic ice island and sea ice movements and mechanical properties: Fourteenth quarterly report, 1 January 1987-31 March 1987. [Sea spray ice bonds to offshore structures

    Microsoft Academic Search

    W. M. Sackinger; M. O. Jeffries

    1987-01-01

    The research program on ice islands has four elements: (1) through the use of satellite imagery, historical records, and aerial photography, to establish a time history of all of the Arctic ice shelves, and thus an historically verified source for ice islands; (2) to establish postioning buoys on the known existing ice islands to track their trajectories daily and to

  1. Cryogenic structure and ice content of lacustrine sediments in the Yukon River Basin, Alaska

    NASA Astrophysics Data System (ADS)

    Kanevskiy, M. Z.; Jorgenson, M. T.; Shur, Y.; O'Donnell, J.; Harden, J. W.; Fortier, D.

    2009-12-01

    Lacustrine sediments often present a significant part of the upper permafrost of plains and lowlands of Alaska. Lacustrine sediments in their contemporary state vary from ice-poor to extremely ice-rich. The ice content depends on initial conditions of freezing and further history of permafrost development, which can include partial degradation and recovery of permafrost. In Alaska, the primary mechanism of freezing and cryogenic structure formation of lacustrine sediments is para-syngenetic (term by E.M. Katasonov, 1978), typical of sediments accumulated in lakes surrounded by permafrost. Though the freezing of such sediments occurs before or immediately after the termination of sedimentation (similar to syngenetic permafrost), the freezing conditions and cryogenic structure of para-syngenetic permafrost are similar to epigenetic permafrost. The ice lenses in para-syngenetic sediments are often inclined, and the ice content is relatively small in the central parts of refrozen taliks. This type of ice distribution is generally governed by the migration of water to multidirectional fronts of freezing. We studied the cryogenic structure of lacustrine sediments across different regions of the Yukon River Basin, Alaska, including Koyukuk Flats (Hozatka Lake area), Innoko Lowlands, and Tanana-Kuskokwim Lowlands (Lake Minchumina area). Study sites are located in the discontinuous permafrost zone, where permafrost was encountered mainly within uplifted peat plateaus. Field work included study of natural exposures and drilling. The upper part of studied sections is formed by frozen organic soils up to 2-3 -m -thick underlain by lacustrine silt, which is mostly ice-rich. Volume of visible ice in silt reaches at places 40% and more. A combination of layered and reticulate cryostructures is the most typical and common cryostructure assemblage. The thickness of ice lenses generally varies from 1 to 5 cm and occasionally reaches 10 cm. Aggradation of ice during the freezing of lacustrine silt caused a sufficient heave of the ground surface. Remnants of peat plateaus are surrounded by unfrozen bogs and fens, a result of thawing and settling of ice-rich lacustrine silt. Thermokarst scars initially form at places where ice-rich silt is not protected by a thick layer of organic soil. Further development of thermokarst bogs is related mostly to lateral enlargement of thaw bulbs and collapsing of the margins of peat plateaus. Lacustrine silt within taliks is covered by woody peat accumulated under forests during the permafrost plateau stage and then by aquatic sphagnum peat accumulated after collapse.

  2. Novel photonic crystal cavities and related structures.

    SciTech Connect

    Luk, Ting Shan

    2007-11-01

    The key accomplishment of this project is to achieve a much more in-depth understanding of the thermal emission physics of metallic photonic crystal through theoretical modeling and experimental measurements. An improved transfer matrix technique was developed to enable incorporation of complex dielectric function. Together with microscopic theory describing emitter radiative and non-radiative relaxation dynamics, a non-equilibrium thermal emission model is developed. Finally, experimental methodology was developed to measure absolute emissivity of photonic crystal at high temperatures with accuracy of +/-2%. Accurate emissivity measurements allow us to validate the procedure to treat the effect of the photonic crystal substrate.

  3. Crystal structure-crystal chemistry relationships in the zeolites erionite and offretite

    Microsoft Academic Search

    A. GUALTIERI; G. ARTIOLI; E. PASSAGLIA; S. BIGI; A. VIANI; J. C. HANSON

    This study clarifies the crystal structure variations and relationships in the zeolites eri- onite and offretite. The crystal structure analyses used Rietveld analysis of X-ray powder diffraction data, obtained both by synchrotron radiation and conventional X-ray sources, and on diffraction patterns obtained by transmission electron microscopy. The framework Al atoms in erionite are preferentially located in the single six-membered ring

  4. Hydraulics and Sediment Transport of a Proposed Ice Control Structure

    Microsoft Academic Search

    Alaina L. Briggs

    2003-01-01

    The Leesville Dam in East Haddam, Connecticut was lowered by 10 feet in the late 1950s. As a result, ice jams that had previously formed behind the dam, began to occur further downstream, causing damage to private property. The US Army Corps of Engineers have design a series of piers to be constructed upstream of the lowered dam to help

  5. Crystal Structure and Pair Potentials: A Molecular-Dynamics Study

    Microsoft Academic Search

    M. Parrinello; A. Rahman

    1980-01-01

    With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

  6. Broadband super-collimation in a hybrid photonic crystal structure

    E-print Network

    Hamam, Rafif E.

    We propose a two dimensional (2D) photonic crystal (PhC) structure that supports super-collimation over a large frequency range (over 4 times that of a traditional square lattice of holes). We theoretically and numerically ...

  7. Teaching Mineralogy with Crystal Structure Databases and Visualization Software

    NSDL National Science Digital Library

    Kent Ratajeski

    2002-01-01

    This resource collection provides information on how to incorporate crystal structure databases and 3-D visualization software into undergraduate mineralogy courses. Features include background information for teachers on how to teach with data, models, and visualizations; commentary on the benefits of physical versus virtual models; and a set of links to online crystal structure databases. There are also links to visualization software, tutorials, and example exercises and activities.

  8. Allophycocyanin and phycocyanin crystal structures reveal facets of phycobilisome assembly.

    PubMed

    Marx, Ailie; Adir, Noam

    2013-03-01

    X-ray crystal structures of the isolated phycobiliprotein components of the phycobilisome have provided high resolution details to the description of this light harvesting complex at different levels of complexity and detail. The linker-independent assembly of trimers into hexamers in crystal lattices of previously determined structures has been observed in almost all of the phycocyanin (PC) and allophycocyanin (APC) structures available in the Protein Data Bank. In this paper we describe the X-ray crystal structures of PC and APC from Synechococcus elongatus sp. PCC 7942, PC from Synechocystis sp. PCC 6803 and PC from Thermosynechococcus vulcanus crystallized in the presence of urea. All five structures are highly similar to other PC and APC structures on the levels of subunits, monomers and trimers. The Synechococcus APC forms a unique loose hexamer that may show the structural requirements for core assembly and rod attachment. While the Synechococcus PC assembles into the canonical hexamer, it does not further assemble into rods. Unlike most PC structures, the Synechocystis PC fails to form hexamers. Addition of low concentrations of urea to T. vulcanus PC inhibits this proteins propensity to form hexamers, resulting in a crystal lattice composed of trimers. The molecular source of these differences in assembly and their relevance to the phycobilisome structure is discussed. PMID:23201474

  9. laser ultrasonic characterization of ice cores

    NASA Astrophysics Data System (ADS)

    van Wijk, K.; Otheim, L. T.; Marshall, H.; Kurbatov, A.; Spaulding, N. E.

    2013-12-01

    We present preliminary measurements on ice cores of elastic wave forms at ultrasonic frequencies. The aim of the project is to map out internal properties of the ice to improve our understanding of the processes responsible for the ice structure. Annual layering is one of the targets, but the alignment of ice crystals is another.We use a system based on laser sources and receivers for a number of reasons. First, the lasers allow us to probe the ice in a non-destructive and non-contacting matter through optical windows into our cold room. Second, the lasers/core system is controlled via computerized stages, which allow us to have unprecedented data density, repeatable data acquisition, and high fidelity in each waveform. We calibrated layering properties with man-made ice structures, and we will present ongoing tests on Antarctic cores from various depths and locations.

  10. Changes in the firn structure of the western Greenland Ice Sheet caused by recent warming

    NASA Astrophysics Data System (ADS)

    de la Peña, S.; Howat, I. M.; Nienow, P. W.; van den Broeke, M. R.; Mosley-Thompson, E.; Price, S. F.; Mair, D.; Noël, B.; Sole, A. J.

    2015-06-01

    Atmospheric warming over the Greenland Ice Sheet during the last 2 decades has increased the amount of surface meltwater production, resulting in the migration of melt and percolation regimes to higher altitudes and an increase in the amount of ice content from refrozen meltwater found in the firn above the superimposed ice zone. Here we present field and airborne radar observations of buried ice layers within the near-surface (0-20 m) firn in western Greenland, obtained from campaigns between 1998 and 2014. We find a sharp increase in firn-ice content in the form of thick widespread layers in the percolation zone, which decreases the capacity of the firn to store meltwater. The estimated total annual ice content retained in the near-surface firn in areas with positive surface mass balance west of the ice divide in Greenland reached a maximum of 74 ± 25 Gt in 2012, compared to the 1958-1999 average of 13 ± 2 Gt, while the percolation zone area more than doubled between 2003 and 2012. Increased melt and column densification resulted in surface lowering averaging -0.80 ± 0.39 m yr-1 between 1800 and 2800 m in the accumulation zone of western Greenland. Since 2007, modeled annual melt and refreezing rates in the percolation zone at elevations below 2100 m surpass the annual snowfall from the previous year, implying that mass gain in the region is retained after melt in the form of refrozen meltwater. If current melt trends over high elevation regions continue, subsequent changes in firn structure will have implications for the hydrology of the ice sheet and related abrupt seasonal densification could become increasingly significant for altimetry-derived ice sheet mass balance estimates.

  11. Quantitative crystal structure descriptors from multiplicative congruential generators.

    PubMed

    Hornfeck, Wolfgang

    2012-03-01

    Special types of number-theoretic relations, termed multiplicative congruential generators (MCGs), exhibit an intrinsic sublattice structure. This has considerable implications within the crystallographic realm, namely for the coordinate description of crystal structures for which MCGs allow for a concise way of encoding the numerical structural information. Thus, a conceptual framework is established, with some focus on layered superstructures, which proposes the use of MCGs as a tool for the quantitative description of crystal structures. The multiplicative congruential method eventually affords an algorithmic generation of three-dimensional crystal structures with a near-uniform distribution of atoms, whereas a linearization procedure facilitates their combinatorial enumeration and classification. The outlook for homometric structures and dual-space crystallography is given. Some generalizations and extensions are formulated in addition, revealing the connections of MCGs with geometric algebra, discrete dynamical systems (iterative maps), as well as certain quasicrystal approximants. PMID:22338652

  12. Effect of aging and ice structuring proteins on the morphology of frozen hydrated gluten networks.

    PubMed

    Kontogiorgos, Vassilis; Goff, H Douglas; Kasapis, Stefan

    2007-04-01

    The present investigation constitutes an attempt to rationalize the effect of aging and ice structuring proteins (ISPs) on the network morphology of frozen hydrated gluten. In doing so, it employs differential scanning calorimetry, time-domain NMR, dynamic oscillation on shear, creep testing, and electron microscopy. Experimentation and first principles modeling allows identification and description of the processes of ice formation and recrystallization in molecular terms. It is demonstrated that in the absence of a readily discernible glass transition temperature in gluten-ice composites, the approach of considering the melting point and aging at constant or fluctuating temperature conditions in the vicinity of this point can provide a valid index of functional quality. A theoretical framework supporting the concept of capillary confined frozen water in the gluten matrix was advanced, and it was found that ISPs were effective in controlling recrystallization both within these confines and within ice in the bulk. PMID:17341113

  13. Macrofiber structure and the dynamics of sickle cell hemoglobin crystallization.

    PubMed

    Potel, M J; Wellems, T E; Vassar, R J; Deer, B; Josephs, R

    1984-08-25

    Fibers of deoxyhemoglobin S undergo spontaneous crystallization by a mechanism involving a variety of intermediate structures. These intermediate structures, in common with the fiber and crystal, consist of Wishner-Love double strands of hemoglobin S molecules arranged in different configurations. The structure of one of the key intermediates linking the fiber and crystal, called a macrofiber, has been studied by a variety of analytical procedures. The results of the analysis indicate that the intermediates involved in the fiber to crystal transition have many common structural features. Fourier analysis of electron micrographs of macrofibers confirms that they are composed of Wishner-Love double strands of hemoglobin molecules. Electron micrographs of macrofiber cross-sections reveal that the arrangement of the double strands in macrofibers resembles that seen in micrographs of the a axis projection of the crystal. This orientation provides an end-on view of the double strands which appear as paired dumb-bell-like masses. The structural detail becomes progressively less distinct towards the edge of the particle due to twisting of the double strands about the particle axis. Serial sections of macrofibers confirm that these particles do indeed rotate about their axes. The twist of the particle is right handed and its average pitch is 10,000 A. The effect of rotation on the appearance of macrofiber cross-sections 300 to 400 A thick can be simulated by a 15 degrees rotation of an a axis crystal projection. The relative polarity of the double strands in macrofibers and crystals can be determined easily by direct inspection of the micrographs. In both macrofibers and crystals they are in an anti-parallel array. On the basis of these observations we conclude that crystallization of macrofibers involves untwisting and alignment of the double strands. PMID:6481805

  14. Meth (Crank, Ice) Facts

    MedlinePLUS

    Listen to this page Meth (Crank, Ice) Facts Methamphetamine—meth for short—is a white, bitter powder. ... names for meth are: Crank Ice Crystal Glass Chalk En español "Heart disease runs in some families. ...

  15. Supercooled Droplets and Ice Crystals in Mixed-Phase Clouds: Numerical Simulations Considering Isotropic Turbulence of the Ambient Flow Field

    NASA Astrophysics Data System (ADS)

    Siewert, Christoph; Kunnen, Rudie; Meinke, Matthias; Schröder, Wolfgang; Beheng, Klaus

    2013-04-01

    In midlatitudes the formation and evolution of precipitation is the result of a chain of processes taking place in mixed-phase clouds. Due to the coexistence of supercooled water drops and ice particles in such clouds mutual interactions by collisions, i.e. riming and aggregation, take place leading to ice hydrometeors of a large precipitation size. In the past these collision mechanisms have been investigated - besides laboratory measurements - by numerical simulations of the collision process where trajectories of the participating hydrometeors have been calculated as occurring in an environment at rest (Pruppacher and Klett, Kluwer Academic Publishers, Dordrecht, 1997). However, as it is well-known the flow field in clouds is almost always turbulent (Siebert et al., Atmos. Res. 97 (2010) 426-437) except in undiluted updrafts of single strong convective clouds. And it has been argued that turbulence may enhance precipitation formation. As a consequence turbulence effects on the collisional interaction of cloud and other heavy particles came into focus during the last decade and gave rise to the description in terms of radial distribution function, mean radial relative velocity and the collection efficiency all derived from numerical simulations. Up to now mostly the turbulence influence on cloud droplet/cloud droplet collisions has been investigated (Ayala et al., New J. Phys. 10 (2008) 075015), (Bec et al., J. Fluid Mech. 646 (2010) 527-536). Much less is known about the influence of turbulence on particles in mixed phase clouds. This is mainly due to the various and complex shapes of the ice particles depending on the temperature, the supersaturation, and their life time. Hence, our knowledge about the behavior of ice crystals in turbulence is based on wind tunnel experiments. In the early stage ice crystals often have the shape of hexagonal plates or needles. In theoretical and numerical studies these are commonly approximated by ellipsoids. However, except in (Pinsky and Khain, Atmos. Res. 47-48 (1998) 69-86) only laminar flows have been considered so far. Therefore we have developed a numerical experiment with a novel setup (Kunnen et al., under review in Atmos. Res. (2013)). Therein synthetic turbulence is generated at the inflow and is then advected by a mean flow through the domain. The full Navier-Stokes equations are solved using a DNS method on an Eulerian Cartesian grid. The evolving decaying turbulence shares similarities with the grid-generated turbulence of wind tunnels. In this flow several million particle spheres as well as ellipsoids are advanced in a Lagrangian manner in order to represent the supercooled droplets and ice crystals out of a small region of a mixed-phase cloud. Statistics will be gathered about the orientation, the sedimentation velocities, the clustering, and the relative velocities of these particles. From this basis collision kernels can be calculated. These are input parameters for cloud models estimating the evolution of precipitation.

  16. Predicting the melting temperature of ice-Ih with only electronic structure information as input.

    PubMed

    Pinnick, Eric R; Erramilli, Shyamsunder; Wang, Feng

    2012-07-01

    The melting temperature of ice-Ih was calculated with only electronic structure information as input by creating a problem-specific force field. The force field, Water model by AFM for Ice and Liquid (WAIL), was developed with the adaptive force matching (AFM) method by fitting to post-Hartree-Fock quality forces obtained in quantum mechanics?molecular mechanics calculations. WAIL predicts the ice-Ih melting temperature to be 270 K. The model also predicts the densities of ice and water, the temperature of maximum density of water, the heat of vaporizations, and the radial distribution functions for both ice and water in good agreement with experimental measurements. The non-dissociative WAIL model is very similar to a flexible version of the popular TIP4P potential and has comparable computational cost. By customizing to problem-specific configurations with the AFM approach, the resulting model is remarkably more accurate than any variants of TIP4P for simulating ice-Ih and water in the temperature range from 253 K and 293 K under ambient pressure. PMID:22779668

  17. Predicting the melting temperature of ice-Ih with only electronic structure information as input

    NASA Astrophysics Data System (ADS)

    Pinnick, Eric R.; Erramilli, Shyamsunder; Wang, Feng

    2012-07-01

    The melting temperature of ice-Ih was calculated with only electronic structure information as input by creating a problem-specific force field. The force field, Water model by AFM for Ice and Liquid (WAIL), was developed with the adaptive force matching (AFM) method by fitting to post-Hartree-Fock quality forces obtained in quantum mechanics/molecular mechanics calculations. WAIL predicts the ice-Ih melting temperature to be 270 K. The model also predicts the densities of ice and water, the temperature of maximum density of water, the heat of vaporizations, and the radial distribution functions for both ice and water in good agreement with experimental measurements. The non-dissociative WAIL model is very similar to a flexible version of the popular TIP4P potential and has comparable computational cost. By customizing to problem-specific configurations with the AFM approach, the resulting model is remarkably more accurate than any variants of TIP4P for simulating ice-Ih and water in the temperature range from 253 K and 293 K under ambient pressure.

  18. Crystal and quasicrystal structures in Al-Mn-Si alloys

    Microsoft Academic Search

    Veit Elser; C. L. Henley

    1985-01-01

    It is shown that the alpha-(AlMnSi) crystal structure is closely (and systematically) related to that of the icosahedral Al-Mn-Si alloys. Using a modification of the 'projection' method of generating icosahedral structures from six-dimensional lattices, a simple description of the alpha-(AlMnSi) structure is found. This structure, and (it is conjectured) the icosahedral one, can also be described as a packing of

  19. Bursting money bins, the ice and water structure

    NASA Astrophysics Data System (ADS)

    Bagnoli, Franco

    2015-05-01

    In the classic comics by Carl Barks, "The Big Bin on Killmotor Hill" [1], Uncle Scrooge, trying to defend his money bin from the Beagle Boys, follows a suggestion by Donald Duck, and fills the bin with water. Unfortunately, that night is going be the coldest one in the history of Ducksburg. The water freezes, bursting the "ten-foot walls'' of the money bin, and finally the gigantic cube of ice and dollars slips down the hill up to the Beagle Boys lot.

  20. Evidence of ice crystals at cloud top of Arctic boundary-layer mixed-phase clouds derived from airborne remote sensing

    Microsoft Academic Search

    A. Ehrlich; M. Wendisch; E. Bierwirth; J.-F. Gayet; G. Mioche; A. Lampert; B. Mayer

    2009-01-01

    The vertical distribution of ice crystals in Arctic boundary-layer mixed-phase (ABM) clouds was investigated by airborne remote sensing and in situ measurements during the Arctic Study of Tropospheric Aerosol, Clouds and Radiation (ASTAR) campaign in March and April 2007. From airborne measurements of spectral solar radiation reflected by the ABM clouds information on the spectral absorption of solar radiation by

  1. De-icing: recovery of diffraction intensities in the presence of ice rings

    SciTech Connect

    Chapman, Michael S.; Somasundaram, Thayumanasamy (Oregon State U.); (FSU)

    2010-11-03

    Macromolecular structures are routinely determined at cryotemperatures using samples flash-cooled in the presence of cryoprotectants. However, sometimes the best diffraction is obtained under conditions where ice formation is not completely ablated, with the result that characteristic ice rings are superimposed on the macromolecular diffraction. In data processing, the reflections that are most affected by the ice rings are usually excluded. Here, an alternative approach of subtracting the ice diffraction is tested. High completeness can be retained with little adverse effect upon the quality of the integrated data. This offers an alternate strategy when high levels of cryoprotectant lead to loss of crystal quality.

  2. Crystal structure refinement of aluminian lizardite-2H2

    Microsoft Academic Search

    MARIA FRANCA BRIGATTI; E RMANNO GALLI; L UCA MEDICI; LUCIANO POPPI

    1997-01-01

    Well-crystallized euhedral crystals of aluminian lizardite-2 H2 2.35 0.06 0.07 0.52 were found near Schio (Vicenza, Italy). To gain insight into the role (Si Al )O (OH) 1.41 0.59 5.00 4.00 of a high Al content lizardite, chemical analyses and single-crystal X-ray data collection were conducted. Structure refinement, completed in space groupP63 (agreement factor R 5 0.034), gives mean T-O

  3. Elastic octopoles and colloidal structures in nematic liquid crystals.

    PubMed

    Chernyshuk, S B; Tovkach, O M; Lev, B I

    2014-03-01

    We propose a simple theoretical model which explains the formation of dipolar two- (2D) and three-dimensional (3D) colloidal structures in nematic liquid crystals. The colloidal particles are treated as effective hard spheres interacting via their elastic dipole, quadrupole, and octopole moments. It is shown that the octopole moment plays an important role in the formation of 2D and 3D nematic colloidal crystals. We generalize this assumption to the case of an external electric field and theoretically explain a giant electrostriction effect in 3D crystals observed recently. PMID:24730862

  4. Band structure engineering of two-dimensional magnonic vortex crystals

    NASA Astrophysics Data System (ADS)

    Behncke, Carolin; Hänze, Max; Adolff, Christian F.; Weigand, Markus; Meier, Guido

    2015-06-01

    Magnonic vortex crystals are studied via scanning transmission x-ray microscopy and ferromagnetic-resonance spectroscopy. We investigate a two-dimensional vortex crystal by imprinting waves with tunable wave vectors. The dispersion relation ? (k ) is determined via ferromagnetic-resonance spectroscopy with a tunable frequency and wave vector for two vortex core polarization patterns that are adjusted by self-organized state formation prior to the measurement. We demonstrate that the band structure of the crystal is reprogrammed by tuning the vortex polarizations.

  5. High density amorphous ice at room temperature.

    PubMed

    Chen, Jing-Yin; Yoo, Choong-Shik

    2011-05-10

    The phase diagram of water is both unusual and complex, exhibiting a wide range of polymorphs including proton-ordered or disordered forms. In addition, a variety of stable and metastable forms are observed. The richness of H(2)O phases attests the versatility of hydrogen-bonded network structures that include kinetically stable amorphous ices. Information of the amorphous solids, however, is rarely available especially for the stability field and transformation dynamics--but all reported to exist below the crystallization temperature of approximately 150-170 K below 4-5 GPa. Here, we present the evidence of high density amorphous (HDA) ice formed well above the crystallization temperature at 1 GPa--well inside the so-called "no-man's land." It is formed from metastable ice VII in the stability field of ice VI under rapid compression using dynamic-diamond anvil cell (d-DAC) and results from structural similarities between HDA and ice VII. The formation follows an interfacial growth mechanism unlike the melting process. Nevertheless, the occurrence of HDA along the extrapolated melt line of ice VII resembles the ice Ih-to-HDA transition, indicating that structural instabilities of parent ice VII and Ih drive the pressure-induced amorphization. PMID:21518902

  6. Phase Change Materials: from crystal structures to kinetics

    Microsoft Academic Search

    R. Detemple; H. Dieker; J. Kalb; M. Luo; F. Spaepen; C. Steimer; D. Wamwangi; H. W. Wöltgens; S. Ziegler; M. Wuttig

    Phase change materials are characterized by a structural transition that is accompanied by a pronounced change of properties. We have recently focused our efforts to understand and identify suitable phase change materials onto the identification of suitable structures and the detailed study of crystallization kinetics. For a large number of samples it could be shown that only those samples with

  7. Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry

    E-print Network

    Phillips, George N. Jr.

    Nitric Oxide Myoglobin: Crystal Structure and Analysis of Ligand Geometry Eric Allen Brucker,1 John School of Medicine, Cleveland, Ohio ABSTRACT The structure of the ferrous nitric oxide form of native, the rate of nitric oxide dissociation from myoglobin increases tenfold. Proteins 30:352­356, 1998. 1998

  8. Hexagonal structures for two-dimensional photonic crystals

    Microsoft Academic Search

    D. Cassagne; C. Jouanin; D. Bertho

    1996-01-01

    Periodic dielectric structures have been recently proposed to inhibit spontaneous emission in semiconductors. From this suggestion, the new concepts of photonic band gap and photonic crystal have been developed. Zero-threshold lasers, waveguides, antenna substrates, filters and polarizers are promising applications. We propose a new class of two-dimensional periodic dielectric structures with hexagonal symmetry. We study the gap opening according to

  9. Protein Structures Total Chemical Synthesis and X-ray Crystal

    E-print Network

    Bang, Duhee

    in Scheme 1b. Data for the synthesis of native ubiquitin are shown in Figure 1. The C-terminal peptide and the peptide-a thioesters were prepared by solid-phase peptide synthesis by using manual stepwise BocProtein Structures Total Chemical Synthesis and X-ray Crystal Structure of a Protein Diastereomer

  10. Predicting crystal structure by merging data mining with quantum mechanics

    E-print Network

    Ceder, Gerbrand

    ARTICLES Predicting crystal structure by merging data mining with quantum mechanics CHRISTOPHER C@mit.edu Published online: 9 July 2006; doi:10.1038/nmat1691 Modern methods of quantum mechanics have proved with quantum mechanics if an algorithm to direct the search through the large space of possible structures

  11. Photonic crystal and photonic wire device structures

    Microsoft Academic Search

    Richard De La Rue; Marc Sorel; Nigel Johnson; Faiz Rahman; Charles Ironside; Lee Cronin; Ian Watson; Robert Martin; Chongjun Jin; Pierre Pottier; Harold Chong; Marco Gnan; Aju Jugessur; Edilson Camargo; Grant Erwin; Iraklis Ntakis; Lois Hobbs; Hua Zhang; Mario Armenise; Caterina Ciminelli; Dominique Coquillat

    2005-01-01

    Photonic devices that exploit photonic crystal (PhC) principles in a planar environment continue to provide a fertile field of research. 2D PhC based channel waveguides can provide both strong confinement and controlled dispersion behaviour. In conjunction with, for instance, various electro-optic, thermo-optic and other effects, a range of device functionality is accessible in very compact PhC channel-guide devices that offer

  12. Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals

    NASA Astrophysics Data System (ADS)

    Kuleshova, Lyudmila N.; Antipin, Mikhail Yu

    1999-01-01

    The review surveys and generalises data on the use of the Cambridge Structural Database (CSD) for studying and revealing general structural features of organic molecular crystals. It is demonstrated that software and facilities of the CSD allow one to test the applicability of a number of known concepts of organic crystal chemistry (the principle of close packing, the frequency of occurrence of space groups, the preferred formation of centrosymmetrical molecular crystals, etc.) on the basis of abundant statistical data. Examples of the use of the Cambridge Structural Database in engineering of molecular crystals and in the systematic search for compounds with specified properties are given. The bibliography includes 122 references.

  13. TOPICAL REVIEW: Liquid water and ices: understanding the structure and physical properties

    NASA Astrophysics Data System (ADS)

    Malenkov, George

    2009-07-01

    A review of the structure and some properties of condensed phases of water is given. Since the discovery of the polymorphism of crystalline ice (beginning of the twentieth century), 15 ice modifications have been found and their structures have been determined. If we do not take into consideration proton ordering or disordering, nine distinct crystalline ice modifications in which water molecules retain their individuality are known. In the tenth, ice X, there are no H2O molecules. It contains ions (or atoms) of oxygen and hydrogen. The structure of all these modifications is described and information about their fields of stability and about the transition between them is given. It is emphasized that there are ice modifications which are metastable at any temperature and pressure (ices Ic, IV and XII), and many modifications can exist as metastable phases beyond their fields of stability. The ability of water to exist in metastable states is one of its remarkable properties. Several amorphous ice modifications (all of them are metastable) are known. Brief information about their properties and transitions between them is given. At the end of the 1960s the conception of the water structure as a three-dimensional hydrogen-bonded network was conclusively formed. Discovery of the polymorphism of amorphous ices awakened interest in the heterogeneity of the water network. Structural and dynamical heterogeneity of liquid water is discussed in detail. Computer simulation showed that the diffusion coefficient of water molecules in dense regions of the network is lower than in the loose regions, while an increase of density of the entire network gives rise to an increase of diffusion coefficient. This finding contradicts the conceptions associated with the primitive two-state models and can be explained from pressure dependences of melting temperature and of homogeneous nucleation temperature. A brief discussion of the picture of molecular motions in liquid water based on experiment and on computer simulation is given. This picture is still very incomplete. The most fascinating idea that was put forward during the last 20 years was the second critical point conjecture. It is still not clear whether this conjecture corresponds to reality.

  14. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, S.A.; Kway, W.L.; DeLoach, L.D.; Krupke, W.F.; Chai, B.H.T.

    1994-08-23

    Yb[sup 3+] and Nd[sup 3+] doped Sr[sub 5](VO[sub 4])[sub 3]F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr[sub 5](VO[sub 4])[sub 3]F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr[sub 5](VO[sub 4])[sub 3]F, where the Sr[sup 2+] and F[sup [minus

  15. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    DOEpatents

    Payne, Stephen A. (Castro Valley, CA); Kway, Wayne L. (Fremont, CA); DeLoach, Laura D. (Manteca, CA); Krupke, William F. (Pleasanton, CA); Chai, Bruce H. T. (Oviedo, FL)

    1994-01-01

    Yb.sup.3+ and Nd.sup.3+ doped Sr.sub.5 (VO.sub.4).sub.3 F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr.sub.5 (VO.sub.4).sub.3 F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr.sub.5 (VO.sub.4).sub.3 F, where the Sr.sup.2+ and F.sup.- ions are replaced by related chemical species, have similar properties.

  16. ICE PRODUCTION IN A FLUIDISED BED CRYSTALLISER

    Microsoft Academic Search

    M. A. VAN DER GUN; J. W. MEEWISSE; C. A. INFANTE FERREIRA

    The fluidised bed ice slurry generator is analysed with respect to size and shape of the ice crystals produced. The different steps of ice crystallisation are discussed, which are supersaturation, nucleation and crystal growth. Additional effects as attrition, agglomeration and Ostwald ripening are also analysed for their influence on ice slurries produced in fluidised bed ice generators. Microscopic pictures taken

  17. Diffusion of nitrogen gas in ice Ih

    Microsoft Academic Search

    Tomoko Ikeda-Fukazawa; Katsuyuki Kawamura; Takeo Hondoh

    2004-01-01

    Diffusion of N2 in ice crystal has been found from Raman scattering of the natural ice from the Antarctic ice sheet. In order to investigate the diffusion mechanism, we perform molecular dynamics simulations of diffusion of N2 in ice. The results show that the N2 molecule hops in the crystal by breaking hydrogen bonds in the ice lattice. The diffusion

  18. Vegetation structure in gullies developed by the melting of ice wedges along Kolyma River, northern Siberia

    Microsoft Academic Search

    Shiro Tsuyuzaki; Takeshi Ishizaki; Toshiyuki Sato

    1999-01-01

    Vegetation structure was surveyed in gullies developed by the melting of ice wedges along the Kolyma River, northern Siberia, using 72–50 × 50 cm plots. The mean total plant cover was approximately 50% on gley soils, which were only distributed in the gullies. Based on twinspan cluster analysis, four vegetation types were recognized: (i) Agrostis purpurascens grassland with Ceratodon purpureus

  19. Compact Couplers for Photonic Crystal Laser-Driven Accelerator Structures

    SciTech Connect

    Cowan, Benjamin; /Tech-X, Boulder; Lin, M.C.; /Tech-X, Boulder; Schwartz, Brian; /Tech-X, Boulder; Byer, Robert; /Stanford U., Phys. Dept.; McGuinness, Christopher; /Stanford U., Phys. Dept.; Colby, Eric; /SLAC; England, Robert; /SLAC; Noble, Robert; /SLAC; Spencer, James; /SLAC

    2012-07-02

    Photonic crystal waveguides are promising candidates for laser-driven accelerator structures because of their ability to confine a speed-of-light mode in an all-dielectric structure. Because of the difference between the group velocity of the waveguide mode and the particle bunch velocity, fields must be coupled into the accelerating waveguide at frequent intervals. Therefore efficient, compact couplers are critical to overall accelerator efficiency. We present designs and simulations of high-efficiency coupling to the accelerating mode in a three-dimensional photonic crystal waveguide from a waveguide adjoining it at 90{sup o}. We discuss details of the computation and the resulting transmission. We include some background on the accelerator structure and photonic crystal-based optical acceleration in general.

  20. Crystal structure of cis-diamminebis(nitrito-?N)platinum(II)

    PubMed Central

    Kahlenberg, Volker; Gelbrich, Thomas; Tessadri, Richard; Klauser, Frederik

    2015-01-01

    Single crystals of cis-[Pt(NO2)2(NH3)2], were obtained by means of hyper­saturation directly out of a plating electrolyte. The square-planar coordination environment of the divalent PtII atom is formed by four N atoms belonging to two ammine and two monodentate nitrite ligands. The ligands adopt a cis configuration. The crystal structure contains stacks of close-packed mol­ecules which run parallel to [001]. There are nine crystallographically independent inter­molecular N—H?O hydrogen bonds, resulting in a hydrogen-bonded hxl-type framework in which each mol­ecule serves as an eight-connected node. Four of the nine distinct hydrogen bonds connect complexes which belong to the same close-packed column parallel to [001]. In contrast to the previously reported crystal structure of the trans isomer, the title structure does not display intra­molecular hydrogen bonding. PMID:26029392

  1. Stabilities of filled ice II structure of hydrogen and helium hydrates at low temperatures and high pressures

    NASA Astrophysics Data System (ADS)

    Hirai, H.; Umeda, A.; Fujii, T.; Machida, S.; Shinozaki, A.; Kawamura, T.; Yamamoto, Y.; Yagi, T.

    2011-12-01

    Hydrogen hydrate is expected to be a hydrogen storage material, because it can contain relatively high hydrogen and its synthetic condition is mild comparable to industrial production. Three phases of hydrogen hydrate have been known so for. One is a clathrate hydrate sII [1], and others are filled ice II structure and filled ice Ic structure [2]. The ratio of water to hydrogen molecules for these phases are1:3, 1:6, 1:1, respectively. The clathrate sII containing only hydrogen molecules is stable only in a lower temperature region. At room temperature, above about 0.8 GPa filled ice II and above 2.5 GPa filled ice Ic are formed. The latter one survives at least up to 90 GPa [3]. However, investigations in low temperature and high pressure region have been limited. In this study, low temperature and high pressure experiments were performed by using diamond anvil cells and a helium-refrigeration cryostat in a region of 0.2 to 4.5 GPa and 130 to 300 K. X-ray diffractometry (XRD) showed a series of phase change from sII to filled ice Ic via filled ice II. For example, at 220K, sII transformed to filled ice II at approximately 0.7 GPa and further transformed to filled ice Ic structure at about 2.0 GPa. The present results experimentally confirmed the previously predicted phase boundaries. For filled ice II structure, Raman spectroscopy revealed that pressure dependency of vibration mode of guest hydrogen molecules and OH stretching mode of host water molecules changed at approximately 2.5 GPa. The XRD also showed change in axial ratio at the same pressure. These result suggested that state of filled ice II structure changed at about 2.5 GPa. Helium hydrate is known to form filled ice II structure [4], but high pressure study has not been yet fully performed. Similar experiments were carried out in a region of 0.2 to 5.0 GPa and 200 to 300 K. The results showed that the filled ice II structure did not transformed to filled ice Ic structure, but decomposed into helium and ice VI or VIII without transition to filled ice Ic structure as expected. [1] W. L. Mao et al., Science, 2002, 297, 2247-2249. [2] W. L. Vos et al, Phys. Rev. Lett. 1993, 71, 3150-3153. [3] H. Hirai et al., Amer. Mineralogist, 2006, 91, 826-830. [4] D. Londono et al., J. Chem. Phys., 1992, 97, 547.-552.

  2. Effects of nuclei concentrations, ice nucleation mechanisms and crystal habits on the dynamics and microphysics of Arctic mixed-phase clouds

    NASA Astrophysics Data System (ADS)

    Komurcu, Muge

    There is a significant warming in the Arctic that is evident in both observations and in the future climate predictions. The Arctic warming is greater than any other region on Earth, however, the degree of warming is inconsistent among the climate models even for the same emission scenarios. Clouds, especially low-level clouds, are a prevailing feature of the Arctic atmosphere. They strongly affect the surface radiative and energy budgets, which make them a key component of the Arctic climate. Recent inter-comparison studies using regional climate models show that models are incapable of reproducing the supercooled liquid water observed in clouds during the cold season. Large discrepancies exist in the partitioning of phase between ice and liquid water among different models. It is currently thought that these discrepancies are due to the uncertainties in ice nuclei concentrations, ice nucleation, and ice crystal habits used in models. Predicting these physical processes controls the partitioning between liquid and ice, and hence the impact of mixed-phase clouds on the surface energy budget. There is a need to improve model cloud predictions in the Arctic, however, the microphysical uncertainties mentioned above are tied directly to the cloud dynamics that help maintain persistent mixed-phase clouds. Therefore, this dissertation analyzes and inter-compares the impacts of different ice nuclei concentrations, ice nucleation mechanisms and ice crystal habits on mixedphase cloud dynamics. Separate simulations using different ice nuclei concentrations, ice nucleation mechanisms, and crystal habits are performed. It is found that the choice of habits in models alters the water paths and cloud dynamics strongly. Next, the relative importance of and interactions among the processes that influence the dynamics of the cloud, such as the radiative cooling at cloud top, and the ice precipitation induced cloudbase stabilization are investigated. To examine these processes in detail, sensitivity studies are performed by fixing the radiative cooling, and the diabatic influences of ice precipitation. In addition, simulations with increasing ice nuclei concentrations, different nucleation mechanisms, and crystal habits are repeated with surface fluxes and largescale forcing included. The influence of surface fluxes is important as it can compensate for the water mass that is lost through ice precipitation if the ice precipitation is weak. Surface fluxes can also lead to the coupling of the liquid cloud layer with the sub-cloud layer. The cloud-base stability is diminished with the inclusion of the surface fluxes, and the effect of entrainment is enhanced. Sensitivity tests are also repeated with the added surface fluxes. Using the results of the sensitivity analysis, a ratio identifying the decoupling of the cloud and subcloud layers is generated, and also with the sensitivity analysis cloud dynamic and microphysical interactions within Arctic mixed-phase clouds are explained.

  3. Magnetic vortex crystal formation in the antidot complement of square artificial spin ice

    SciTech Connect

    Araujo, C. I. L. de, E-mail: dearaujo@ufv.br; Silva, R. C.; Ribeiro, I. R. B.; Nascimento, F. S.; Felix, J. F.; Ferreira, S. O.; Moura-Melo, W. A.; Pereira, A. R. [Departamento de Física, Universidade Federal de Viçosa, Viçosa 36570-900, Minas Gerais (Brazil); Mól, L. A. S. [Departamento de Física, ICEx, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Minas Gerais (Brazil)

    2014-03-03

    We have studied ferromagnetic nickel thin films patterned with square lattices of elongated antidots that are negative analogues of square artificial spin ice. Micromagnetic simulations and direct current magnetic moment measurements reveal in-plane anisotropy of the magnetic hysteresis loops, and the formation of a dense array of magnetic vortices with random polarization and chirality. These multiply-connected antidot arrays could be superior to lattices of disconnected nanodisks for investigations of vortex switching by applied electric current.

  4. Changes in the firn structure of the Greenland Ice Sheet caused by recent warming

    NASA Astrophysics Data System (ADS)

    de la Peña, S.; Howat, I. M.; Nienow, P. W.; van den Broeke, M. R.; Mosley-Thompson, E.; Price, S. F.; Mair, D.; Noël, B.; Sole, A. J.

    2015-01-01

    Atmospheric warming over the Greenland Ice Sheet during the last two decades has increased the amount of surface meltwater production, resulting in the migration of melt and percolation regimes to higher altitudes and an increase in the amount of solid ice from refrozen meltwater found in the firn above the equilibrium line. Here we present observations of near-surface (0-20 m) firn conditions in western Greenland obtained from campaigns between 1998 and 2014. We find a sharp increase in firn ice content in the form of thick widespread layers in the percolation zone, which decreases the capacity of the firn to store meltwater. The estimated total annual ice content retained in the firn in areas with positive surface mass balance west of the ice divide in Greenland reached a maximum of 74 ± 25 Gt in 2012, compared to the 1958-1999 average of 13 ± 2 Gt, while the percolation zone area more than doubled between 2003 and 2012. Increased melt and column densification resulted in surface lowering averaging -0.80 ± 0.39 m yr-1 between 1800 and 2800 m in the accumulation zone of western Greenland. Since 2007, annual melt and refreezing rates in the percolation zone at elevations below 2100 m surpass the annual snowfall from the previous year, implying that mass gain in the region is now in the form of refrozen meltwater. If current melt trends over high elevation regions continue, subsequent changes in firn structure will have implications for the hydrology of the ice sheet and related abrupt seasonal densification could become increasingly significant for altimetry-derived ice sheet mass balance estimates.

  5. Geometry-induced spin-ice structures prepared by self-organization on the nanoscale

    NASA Astrophysics Data System (ADS)

    Haering, Felix; Wiedwald, Ulf; Häberle, Thomas; Han, Luyang; Plettl, Alfred; Koslowski, Berndt; Ziemann, Paul

    2013-02-01

    We use non-close packed colloidal lithography to prepare hexagonal magnetic antidot arrays with varying diameters at a period of 205 nm. Smaller antidots are attractive for applications as spin waveguides in magnonics. Larger antidots form a magnetically frustrated system, i.e. Kagome spin-ice, as we prove by magnetic force microscopy. The simple but effective approach successfully extends the limits of top-down lithography previously used to study spin-ice configurations and emergent magnetic monopoles towards smaller structures.

  6. First-principles study of water adsorption and a high-density interfacial ice structure on (11)-ORh(111)

    E-print Network

    Schmidt, Wolf Gero

    -metal interaction has been based on the basal plane of ice Ih, a tetrahedral arrangement of water molecules arranged constants: 4.50 Å for the a lattice constant of bulk hex- agonal ice Ih, near 100 K and 4.68 Å for Ru 0001First-principles study of water adsorption and a high-density interfacial ice structure on (1Ã1

  7. Hydrohalite in cold sea ice: Laboratory observations of single crystals, surface accumulations, and migration rates under a temperature gradient, with application to “Snowball Earth”

    NASA Astrophysics Data System (ADS)

    Light, Bonnie; Brandt, Richard E.; Warren, Stephen G.

    2009-07-01

    When NaCl precipitates out of a saturated solution, it forms anhydrous crystals of halite at temperatures above +0.11°C, but at temperatures below this threshold it instead precipitates as the dihydrate "hydrohalite," NaCl · 2H2O. When sea ice is cooled, hydrohalite begins to precipitate within brine inclusions at about -23°C. In this work, hydrohalite crystals are examined in laboratory experiments: their formation, their shape, and their response to warming and desiccation. Sublimation of a sea ice surface at low temperature leaves a lag deposit of hydrohalite, which has the character of a fine powder. The precipitation of hydrohalite in brine inclusions raises the albedo of sea ice, and the subsequent formation of a surface accumulation further raises the albedo. Although these processes have limited climatic importance on the modern Earth, they would have been important in determining the surface types present in regions of net sublimation on the tropical ocean in the cold phase of a Snowball Earth event. However, brine inclusions in sea ice migrate downward to warmer ice, so whether salt can accumulate on the surface depends on the relative rates of sublimation and migration. The migration rates are measured in a laboratory experiment at temperatures from -2°C to -32°C; the migration appears to be too slow to prevent formation of a salt crust on Snowball Earth.

  8. CO2 (dry ice) cleaning system

    NASA Technical Reports Server (NTRS)

    Barnett, Donald M.

    1995-01-01

    Tomco Equipment Company has participated in the dry ice (solid carbon dioxide, CO2) cleaning industry for over ten years as a pioneer in the manufacturer of high density, dry ice cleaning pellet production equipment. For over four years Tomco high density pelletizers have been available to the dry ice cleaning industry. Approximately one year ago Tomco introduced the DI-250, a new dry ice blast unit making Tomco a single source supplier for sublimable media, particle blast, cleaning systems. This new blast unit is an all pneumatic, single discharge hose device. It meters the insertion of 1/8 inch diameter (or smaller), high density, dry ice pellets into a high pressure, propellant gas stream. The dry ice and propellant streams are controlled and mixed from the blast cabinet. From there the mixture is transported to the nozzle where the pellets are accelerated to an appropriate blasting velocity. When directed to impact upon a target area, these dry ice pellets have sufficient energy to effectively remove most surface coatings through dry, abrasive contact. The meta-stable, dry ice pellets used for CO2 cleaning, while labeled 'high density,' are less dense than alternate, abrasive, particle blast media. In addition, after contacting the target surface, they return to their equilibrium condition: a superheated gas state. Most currently used grit blasting media are silicon dioxide based, which possess a sharp tetrahedral molecular structure. Silicon dioxide crystal structures will always produce smaller sharp-edged replicas of the original crystal upon fracture. Larger, softer dry ice pellets do not share the same sharp-edged crystalline structures as their non-sublimable counterparts when broken. In fact, upon contact with the target surface, dry ice pellets will plastically deform and break apart. As such, dry ice cleaning is less harmful to sensitive substrates, workers and the environment than chemical or abrasive cleaning systems. Dry ice cleaning system components include: a dry ice pellet supply, a non-reactive propellant gas source, a pellet and propellant metering device, and a media transport and acceleration hose and nozzle arrangement. Dry ice cleaning system operating parameters include: choice of propellant gas, its pressure and temperature, dry ice mass flow rate, dry ice pellet size and shape, and acceleration nozzle configuration. These parameters may be modified to fit different applications. The growth of the dry ice cleaning industry will depend upon timely data acquisition of the effects that independent changes in these parameters have on cleaning rates, with respect to different surface coating and substrate combinations. With this data, optimization of cleaning rates for particular applications will be possible. The analysis of the applicable range of modulation of these parameters, within system component mechanical constraints, has just begun.

  9. Solitons and domain structure in elastic crystals with a microstructure: Mathematical aspects

    Microsoft Academic Search

    G. A. Maugin

    1986-01-01

    Elastic crystals with a microstructure include ferroelectric crystals, ferromagnetic crystals and crystals with internal mechanical degrees of freedom. In recent works concerning the discrete or continuum modelling of the behavior of such elastic crystals, we have been able to delineate a general descriptive framework in which,using the concepts of solitary waves and solitons, the dynamics of simple structures in domains

  10. CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE

    SciTech Connect

    Baig, M.; Brown, A.; Eswaramoorthy, S.; Swaminathan, S.

    2009-01-01

    Klebsiella pneumoniae, a gram-negative enteric bacterium, is found in nosocomial infections which are acquired during hospital stays for about 10% of hospital patients in the United States. The crystal structure of a putative oxidoreductase from K. pneumoniae has been determined. The structural information of this K. pneumoniae protein was used to understand its function. Crystals of the putative oxidoreductase enzyme were obtained by the sitting drop vapor diffusion method using Polyethylene glycol (PEG) 3350, Bis-Tris buffer, pH 5.5 as precipitant. These crystals were used to collect X-ray data at beam line X12C of the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory (BNL). The crystal structure was determined using the SHELX program and refi ned with CNS 1.1. This protein, which is involved in the catalysis of an oxidation-reduction (redox) reaction, has an alpha/beta structure. It utilizes nicotinamide adenine dinucleotide phosphate (NADP) or nicotine adenine dinucleotide (NAD) to perform its function. This structure could be used to determine the active and co-factor binding sites of the protein, information that could help pharmaceutical companies in drug design and in determining the protein’s relationship to disease treatment such as that for pneumonia and other related pathologies.

  11. Crystal Structure of the 30 S Ribosomal Subunit from Thermus thermophilus: Purification, Crystallization

    E-print Network

    Ramakrishnan, Venki

    of a detailed atomic-resolution model. # 2001 Academic Press Keywords: 30 S; ribosome; crystallography are referred to as 50 S and 30 S, respectively, according to their rate of sedi- mentation. The ribosome hasCrystal Structure of the 30 S Ribosomal Subunit from Thermus thermophilus: Purification

  12. Crystal structures of carbonates up to Mbar pressures determined by single crystal synchrotron radiation diffraction

    NASA Astrophysics Data System (ADS)

    Merlini, M.

    2013-12-01

    The recent improvements at synchrotron beamlines, currently allow single crystal diffraction experiments at extreme pressures and temperatures [1,2] on very small single crystal domains. We successfully applied such technique to determine the crystal structure adopted by carbonates at mantle pressures. The knowledge of carbon-bearing phases is in fact fundamental for any quantitative modelling of global carbon cycle. The major technical difficulty arises after first order transitions or decomposition reactions, since original crystal (apx. 10x10x5 ?m3) is transformed in much smaller crystalline domains often with random orientation. The use of 3D reciprocal space visualization software and the improved resolution of new generation flat panel detectors, however, allow both identification and integration of each single crystal domain, with suitable accuracy for ab-initio structure solution, performed with direct and charge-flipping methods and successive structure refinements. The results obtained on carbonates, indicate two major crystal-chemistry trends established at high pressures. The CO32- units, planar and parallel in ambient pressure calcite and dolomite structures, becomes non parallel in calcite- and dolomite-II and III phases, allowing more flexibility in the structures with possibility to accommodate strain arising from different cation sizes (Ca and Mg in particular). Dolomite-III is therefore also observed to be thermodynamically stable at lower mantle pressures and temperatures, differently from dolomite, which undergoes decomposition into pure end-members in upper mantle. At higher pressure, towards Mbar (lowermost mantle and D'' region) in agreement with theoretical calculations [3,4] and other experimental results [5], carbon coordination transform into 4-fold CO4 units, with different polymerisation in the structure depending on carbonate composition. The second important crystal chemistry feature detected is related to Fe2+ in Fe-bearing magnesite, which spontaneously oxidises at HP/HT, forming Fe3+ carbonates, Fe3+ oxides and reduced carbon (diamonds). Single crystal diffraction approach allowed full structure determination of these phases, yielding to the discovery of few unpredicted structures, such as Mg2Fe2C4O13 and Fe13O19, which can be well reproduced in different experiments. Mg2Fe2C4O13 carbonate present truncated chain C4O13 groups, and Fe13O19 oxide, whose stoichiometry is intermediate between magnetite and hematite, is a one-layer structure, with features encountered in superconducting materials. The results fully support the ideas of unexpected complexities in the mineralogy of the lowermost mantle, and single crystal technique, once properly optimized in ad-hoc synchrotron beamlines, is fundamental for extracting accurate structural information, otherwise rarely accessible with other experimental techniques. References: [1] Merlini M., Hanfland M. (2013). Single crystal diffraction at Mbar conditions by synchrotron radiation. High Pressure Research, in press. [2] Dubrovinsky et al., (2010). High Pressure Research, 30, 620-633. [3] Arapan et al. (1997). Phys. Rev. Lett., 98, 268501. [4] Oganov et al. (2008) EPSL, 273, 38-47. [5] Boulard et al. (2011) PNAS, 108, 5184-5187.

  13. Crystallization of interleukin-18 for structure-based inhibitor design.

    PubMed

    Krumm, Brian; Meng, Xiangzhi; Xiang, Yan; Deng, Junpeng

    2015-06-01

    Interleukin-18 (IL-18) is a pleiotropic pro-inflammatory cytokine belonging to the IL-1 superfamily. IL-18 plays an important role in host innate and acquired immune defense, with its activity being modulated in vivo by its naturally occurring antagonist IL-18 binding protein (IL-18BP). Recent crystal structures of human IL-18 (hIL-18) in complex with its antagonist or cognate receptor(s) have revealed a conserved binding interface on hIL-18 representing a promising drug target. An important step in this process is obtaining crystals of apo hIL-18 or hIL-18 in complex with small-molecule inhibitors, preferably under low ionic strength conditions. In this study, surface-entropy reduction (SER) and rational protein design were employed to facilitate the crystallization of hIL-18. The results provide an excellent platform for structure-based drug design. PMID:26057800

  14. Crystal Structure Representations for Machine Learning Models of Formation Energies

    E-print Network

    Faber, Felix; von Lilienfeld, O Anatole; Armiento, Rickard

    2015-01-01

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an Ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix by using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a data set of 3938 crystal structures obtained from the Materials Project. For training sets consi...

  15. Crystal structure of Sb 2 MoO 6

    Microsoft Academic Search

    Ahmed Laarif; François R. Theobald; Hervé Vivier; Alan W. Hewat

    1984-01-01

    Crystal structureISb2Mo06 Abstract.The molybdenum antimony oxide Sb2Mo06 crystallizes in the triclinic space group Pl. Cell parameters measured on an X-ray dif- fractometer CAD4 were a=7.481(2)A; b=7.504(1)A; c=10.120(2)A; 1X=70.43(2t; f3=70.91(2t; y=83.35(2t. From neutron diffraction the following parameters were obtained a=7.4774(2) A; b=7.5017(2)*; c=10.1259(2)*; a=70.374(1t; f3=70.889(lt; y=83.246(lt. The structure determination is based on a single crystal X-ray diffraction studyand a powder neutron

  16. Optical Properties of Cholesteric Liquid Crystals with Functional Structural Defects

    Microsoft Academic Search

    Hiroyuki Yoshida; Chee Heng Lee; Yusuke Miura; Kazuki Tokuoka; Satoshi Suzuki; Akihiko Fujii; Masanori Ozaki

    2008-01-01

    The authors numerically investigate the optical transmission properties of cholesteric liquid crystals with a local modulation of pitch and refractive indices. The transmittance spectra of structures with various defect thickness, refractive indices and pitch are calculated using the 4 × 4 matrix method. Calculation results showed that single or multiple transmittance peaks arise in the selective reflection band for light incidence with

  17. Materials research at Stanford University. [composite materials, crystal structure, acoustics

    NASA Technical Reports Server (NTRS)

    1975-01-01

    Research activity related to the science of materials is described. The following areas are included: elastic and thermal properties of composite materials, acoustic waves and devices, amorphous materials, crystal structure, synthesis of metal-metal bonds, interactions of solids with solutions, electrochemistry, fatigue damage, superconductivity and molecular physics and phase transition kinetics.

  18. Crystal structure transformers in inorganic nitrites, nitrates, and carbonates

    Microsoft Academic Search

    C. N. R. Rao; B. Prakash; M. Natarajan

    1975-01-01

    A critical survey of the data describing crystal structure transformations in inorganic nitrites, nitrates and carbonates is compiled. Data on crystallographic, thermodynamic, spectroscopic, electrical, dielectric and other properties are given for each solid. Experimental techniques used to obtain the data are given and comments on the data are included in the tables. The literature is surveyed up to June 1973.

  19. Birefringence induced by irregular structure in photonic crystal fiber

    Microsoft Academic Search

    In-Kag Hwang; Yong-Jae Lee; Yong-Hee Lee

    2003-01-01

    The unintentional birefringence induced by the irregular structure in photonic crystal fibers is analyzed numerically using the plane wave expansion method. The statistical correlations between the birefringence and the various irregularities are obtained. The birefringence is found to be largely dependent on the fiber design parameters as well as the degree of the irregularity. And the large pitch and the

  20. The structure and vibrational frequencies of nitric acid hydrates crystals

    Microsoft Academic Search

    R. Escribano; D. Fernández; V. J. Herrero; B. Maté; A. Medialdea; M. A. Moreno; I. K. Ortega

    2003-01-01

    The relevance of nitric acid hydrates in stratospheric processes has prompted a large number of investigations on the structure and physicochemical properties of these species. We are carrying out in our lab a study on the spectroscopy of crystals of nitric acid and the mono-, di- and trihydrates, NAM, NAD and NAT, respectively, as a first step to addressing more

  1. Crystal Structure of the Bacillus subtilis Superoxide Dismutase

    SciTech Connect

    Liu, Ping; Ewis, H.E.; Huang, Y.-J; Lu, C.-D.; Tai, P.C.; Weber, Irene T. (GSU)

    2008-06-01

    The sodA gene of Bacillus subtilis was expressed in Escherichia coli, purified and crystallized. The crystal structure of MnSOD was solved by molecular replacement with four dimers per asymmetric unit and refined to an R factor of 21.1% at 1.8 {angstrom} resolution. The dimer structure is very similar to that of the related enzyme from B. anthracis. Larger structural differences were observed with the human MnSOD, which has one less helix in the helical domain and a longer loop between two -strands and also showed differences in three amino acids at the intersubunit interface in the dimer compared with the two bacterial MnSODs. These structural differences can be exploited in the design of drugs that selectively target the Bacillus enzymes.

  2. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    PubMed Central

    Parshin, Alexander M.; Gunyakov, Vladimir A.; Zyryanov, Victor Y.; Shabanov, Vasily F.

    2013-01-01

    Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface. PMID:23965955

  3. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    SciTech Connect

    Rao Popuri, Srinivasa [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Artemenko, Alla [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Labrugere, Christine [CeCaMA, University of Bordeaux 1, ICMCB, 87 Avenue du Dr. A. Schweitzer, F-33608 Pessac (France); Miclau, Marinela [National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Villesuzanne, Antoine [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Pollet, Michaël, E-mail: pollet@icmcb-bordeaux.cnrs.fr [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France)

    2014-05-01

    Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

  4. Reflection chromaticity of multilayered structures incorporating cholesteric liquid crystals

    Microsoft Academic Search

    E. M. Nascimento; I. N. de Oliveira; M. L. Lyra

    2008-01-01

    We investigate the chromaticity of the light reflected by multilayered structures containing cholesteric liquid crystals (ChLCs). We considered a single-pitched ChLC multilayered system with quasiperiodic Fibonaccian phase defects as well as an alternate sequence of single-pitched ChLC and isotropic dielectric layers. Using the Berreman 4×4 matrix formalism, we numerically obtain the reflection spectrum and the chromaticity diagram of these structures.

  5. Crystal structure of the Clostridium limosum C3 exoenzyme

    Microsoft Academic Search

    Martin Vogelsgesang; Benjamin Stieglitz; Christian Herrmann; Alex Pautsch; Klaus Aktories

    2008-01-01

    C3-like toxins ADP-ribosylate and inactivate Rho GTPases. Seven C3-like ADP-ribosyltransferases produced by Clostridium botulinum, Clostridium limosum, Bacillus cereus and Staphylococcus aureus were identified and two representatives – C3bot from C. botulinum and C3stau2 from S. aureus – were crystallized. Here we present the 1.8Å structure of C. limosum C3 transferase C3lim and compare it to the structures of other family

  6. Crystal structure of Bi4Ti3O12

    Microsoft Academic Search

    J. F. Dorrian; R. E. Newnham; D. K. Smith; M. I. Kay

    1972-01-01

    The crystal structure of Bi4Ti3O12 has been determined from x-ray and neutron diffraction patterns. Physical properties indicate monoclinic symmetry, but the diffraction data are consistent with a polar orthorhombic structure, space group B2cb, with a = 5.448(2), b = 5.411(2), c = 32,83(1) Å, and Z = 4. Integrated intensities of 2500 x-ray reflections were measured using an automated diffractometer,

  7. Single Crystal Structure Determination of Alumina to 1 Mbar

    NASA Astrophysics Data System (ADS)

    Dong, H.; Zhang, L.; Prakapenka, V.; Mao, H.

    2014-12-01

    Aluminum oxide (Al2O3) is an important ceramic material and a major oxide in the earth. Additionally, alumina is a widely used pressure standard in static high-pressure experiments (Cr3+-bearing corundum, ruby). The changes of its crystal structure with pressure (P) and temperature (T) are important for its applications and understanding its physical properties in the deep Earth. There have been numerous reports on the high P-T polymorphs of alumina. Previous theoretical calculations and experiments suggest that the crystal structure of Al2O3 evolves greatly at high P-T. In this study, we used the newly developed multigrain crystallography method combined with single-crystal x-ray diffraction analysis technique for the structure determination of alumina at high P-T to provide single-crystal structure refinement for high-pressure phases of Al2O3. Alumina powder was mixed with ~10% Pt and Ne was used as both pressure transmitting media and thermal insulating layers during laser-heating. Coarse-grained aggregates of Al2O3 were synthesized in a laser-heated diamond anvil cell. The structure change of Al2O3 was monitored by in situ x-ray diffraction at ~1 Mbar and 2700 K. The results allow us to distinguish the structural differences between the Rh2O3 (II) structure (space group Pbcn) and perovskite structure (space group Pbnm) for the first high-pressure phase of Al2O3. More detailed results will be discussed in the later work.

  8. Structural long-period gratings in photonic crystal fibers

    Microsoft Academic Search

    G. Kakarantzas; T. A. Birks; P. St. J. Russell

    2002-01-01

    We report what is believed to be the first example of structural long-period gratings written in pure silica photonic crystal fibers (PCFs). The gratings are realized by periodic collapse of the holes of the PCF by heat treatment with a CO2 laser. The resulting periodic hole-size perturbation produces core-to-cladding-mode conversion. These results can lead to a new family of structural

  9. Structural long-period gratings in photonic crystal fibers.

    PubMed

    Kakarantzas, G; Birks, T A; Russell, P St J

    2002-06-15

    We report what is believed to be the first example of structural long-period gratings written in pure silica photonic crystal fibers (PCFs). The gratings are realized by periodic collapse of the holes of the PCF by heat treatment with a CO(2) laser. The resulting periodic hole-size perturbation produces core-to-cladding-mode conversion. These results can lead to a new family of structural all-fiber devices that use the unique properties of PCFs. PMID:18026349

  10. Crystal structure of GnsA from Escherichia coli.

    PubMed

    Wei, Yong; Zhan, Lihong; Gao, Zengqiang; Privé, Gilbert G; Dong, Yuhui

    2015-06-19

    Escherichia Coli GnsA is a regulator of phosphatidylethanolamine synthesis and functions as a suppressor of both a secG null mutation and fabA6 mutations. GnsA may also be a toxin with the cognate antitoxin YmcE. Here we report the crystal structure of GnsA to 1.8 Å. GnsA forms a V shaped hairpin structure that is tightly associated into a homodimer. Our comprehensive structural study suggests that GnsA is structurally similar to an outer membrane protein, suggesting a function of protein binding. PMID:25839658

  11. Intermetallic crystal structures as foams. Beyond Frank-Kasper.

    PubMed

    Bonneau, Charlotte; O'Keeffe, Michael

    2015-02-01

    In many intermetallic structures, the atoms and bonds divide space into tilings by tetrahedra. The well-known Frank-Kasper phases are examples. The dual tilings divide space into a tiling by polyhedra that is topologically a foam. The number of faces of the dual polyhedron corresponds to the atom coordination number in the direct structure, and face sharing by adjacent polyhedra corresponds to bonds in the direct structure. A number of commonly occurring intermetallic crystal structures are shown as their duals. A major advantage of this alternative mode of depiction is that coordination of all of the atoms can be seen simultaneously. PMID:25247234

  12. Crystal structure of interleukin 8: Symbiosis of NMR and crystallography

    SciTech Connect

    Baldwin, E.T.; Weber, I.T.; St. Charles, R.; Xuan, Jiancheng; Matsushima, Kouji; Wlodawer, A. (National Cancer Inst., Frederick, MD (United States)); Appella, E.; Clore, G.M.; Gronenborn, A.M. (National Inst. of Health, Bethesda, MD (United States)); Yamada, Masaki (Dainippon Pharmaceutical Co., Ltd., Osaka (Japan)); Edwards, B.F.P. (Wayne State Univ. School of Medicine, Detroit, MI (United States))

    1991-01-15

    The crystal structure of a host defense system chemotactic factor, interleukin 8, has been solved by molecular replacement using as a model the solution structure derived from nuclear magnetic resonance experiments. The structure was refined with 2 {angstrom} x-ray data to an R factor of 0.817. A comparison indicates some potential differences between the structure in solution and in the crystalline state. The analysis also predicts that residues 4 through 9 on the amino terminus and the {beta}-bend, which includes His-33, may be important for receptor binding.

  13. Synthesis, crystal structure and EPR spectra of tetraaquabis(methylisonicotinate) copper(II) disaccharinate single crystal

    NASA Astrophysics Data System (ADS)

    Çelik, Yunus; Bozkurt, Esat; Uçar, ?brahim; Karabulut, Bünyamin

    2011-10-01

    The crystal structure of the [Cu(mein)2(H2O)4]·(sac)2 complex (mein: methylisonicotinate, sac: saccharine) was investigated by single crystal X-ray diffraction technique. The vibrational spectrum was also discussed in relation with the other compounds containing methylisonicotinate and saccharinate complexes. The EPR spectra of [Cu(mein)2(H2O)4]·(sac)2 single crystal have been studied in the temperature range between 113 and 300 K in three mutually perpendicular planes and exhibit two sets of four hyperfine lines of Cu2+ ion. The ground state wave function of the Cu2+ ion is an admixture of dx2-y2 and dz2 states.

  14. Single crystal growth, crystal structure characterization and magnetic properties of UCo0.5Sb2

    SciTech Connect

    Bukowski, Z. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland)]. E-mail: bukowski@int.pan.wroc.pl; Tran, V.H. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland); Stepien-Damm, J. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland); Troc, R. [W. Trzebiatowski Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wroclaw (Poland)

    2004-11-01

    Single crystals of uranium intermetallic compound UCo0.5Sb2 were grown by means of the antimony-flux technique. The characterization of the samples has been carried out utilizing single crystal X-ray diffraction and magnetization measurements. UCo0.5Sb2 is found to crystallize in the tetragonal HfCuSi2-type structure, space group P4/nmm with Z=2 formula units per cell, and the lattice parameters a=0.4300(1) and c=0.8958(2)nm. The refinement of the occupancy parameters and the energy dispersive X-ray analysis have indicated a distinct deficiency on the cobalt sites. The results of magnetization measurements showed that UCo0.5Sb2 orders ferromagnetically below 65K with a huge magnetocrystalline anisotropy with the c direction being the easy magnetization axis.

  15. Crystal structures of Ziegler-Natta catalyst supports.

    PubMed

    Malizia, Federica; Fait, Anna; Cruciani, Giuseppe

    2011-12-01

    The crystal structures of three MgCl(2)·nEtOH complexes with n=1.5, 2.8, and 3.3 have been fully determined. Such complexes are the fundamental precursors for Ziegler-Natta polymerization catalysts used to produce polyolefins on a multimillion-ton scale worldwide. The ab initio structure solution showed that the structure of MgCl(2)·nEtOH complexes with n=1.5 and 2.8 are based on ribbons of metal-centered octahedra, whereas for n=3.3 this chainlike arrangement breaks into a threadlike structure of isolated octahedra linked by hydrogen bonds. A clear correlation between catalyst performance and the crystal structure of precursors has been found, and reveals the fundamental role of the latter in determining catalyst properties. The direct knowledge of building blocks in the precursor structures will help to develop more accurate models for activated catalysts. These models will not require the arbitrary and oversimplified assumption of locating the catalyst active sites on selected cut surfaces of the ?-MgCl(2) crystal lattice. PMID:22052708

  16. Crystal Structure of Triosephosphate Isomerase from Trypanosoma cruzi in Hexane

    NASA Astrophysics Data System (ADS)

    Gao, Xiu-Gong; Maldonado, Ernesto; Perez-Montfort, Ruy; Garza-Ramos, Georgina; Tuena de Gomez-Puyou, Marietta; Gomez-Puyou, Armando; Rodriguez-Romero, Adela

    1999-08-01

    To gain insight into the mechanisms of enzyme catalysis in organic solvents, the x-ray structure of some monomeric enzymes in organic solvents was determined. However, it remained to be explored whether the structure of oligomeric proteins is also amenable to such analysis. The field acquired new perspectives when it was proposed that the x-ray structure of enzymes in nonaqueous media could reveal binding sites for organic solvents that in principle could represent the starting point for drug design. Here, a crystal of the dimeric enzyme triosephosphate isomerase from the pathogenic parasite Trypanosoma cruzi was soaked and diffracted in hexane and its structure solved at 2- angstrom resolution. Its overall structure and the dimer interface were not altered by hexane. However, there were differences in the orientation of the side chains of several amino acids, including that of the catalytic Glu-168 in one of the monomers. No hexane molecules were detected in the active site or in the dimer interface. However, three hexane molecules were identified on the surface of the protein at sites, which in the native crystal did not have water molecules. The number of water molecules in the hexane structure was higher than in the native crystal. Two hexanes localized at <4 angstrom from residues that form the dimer interface; they were in close proximity to a site that has been considered a potential target for drug design.

  17. Crystal structure of the Escherichia coli

    E-print Network

    of the HIV-1 Nef gene, sharing 45% amino acid sequence identity with it. The structure of the E. coli,16. Surprisingly, the human enzyme was found to bind to, and be activated by, the product of the HIV Nef gene diagram showing an overview of the tertiary architecture of TEII. The -helices are magenta

  18. Crystal structure of thioredoxin-2 from Anabaena

    Microsoft Academic Search

    Markku Saarinen; Florence K Gleason; Hans Eklund

    1995-01-01

    Background: Thioredoxins are ubiquitous proteins that serve as reducing agents and general protein disulfide reductases. The structures of thioredoxins from a number of species, including man and Escherichia coli, are known. Cyanobacteria, such as Anabaena, contain two thioredoxins that exhibit very different activities with target enzymes and share little sequence similarity. Thioredoxin-2 (Trx-2) from Anabaena resembles chloroplast type-f thioredoxin in

  19. Detections of Trans-Neptunian Ice in Protoplanetary Disks

    NASA Astrophysics Data System (ADS)

    McClure, M. K.; Espaillat, C.; Calvet, N.; Bergin, E.; D'Alessio, P.; Watson, D. M.; Manoj, P.; Sargent, B.; Cleeves, L. I.

    2015-02-01

    We present Herschel Space Observatory PACS spectra of T Tauri stars, in which we detect amorphous and crystalline water ice features. Using irradiated accretion disk models, we determine the disk structure and ice abundance in each of the systems. Combining a model-independent comparison of the ice feature strength and disk size with a detailed analysis of the model ice location, we estimate that the ice emitting region is at disk radii >30 AU, consistent with a proto-Kuiper belt. Vertically, the ice emits most below the photodesorption zone, consistent with Herschel observations of cold water vapor. The presence of crystallized water ice at a disk location (1) colder than its crystallization temperature and (2) where it should have been re-amorphized in ~1 Myr suggests that localized generation is occurring; the most likely cause appears to be micrometeorite impact or planetesimal collisions. Based on simple tests with UV models and different ice distributions, we suggest that the SED shape from 20 to 50 ?m may probe the location of the water ice snowline in the disk upper layers. This project represents one of the first extra-solar probes of the spatial structure of the cometary ice reservoir thought to deliver water to terrestrial planets.

  20. Crystal structure of tin(IV) chloride octa-hydrate.

    PubMed

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-12-01

    The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid-liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa-hedral units (point group symmetry 2) and lattice water mol-ecules. An intricate three-dimensional network of O-H?O and O-H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

  1. On calculating the equilibrium structure of molecular crystals.

    SciTech Connect

    Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

  2. Crystal structure of tin(IV) chloride octa­hydrate

    PubMed Central

    Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

    2014-01-01

    The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa­hedral units (point group symmetry 2) and lattice water mol­ecules. An intricate three-dimensional network of O—H?O and O—H?Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

  3. Synthesis, crystal structure and characterization of alkali metal hydroxoantimonates

    Microsoft Academic Search

    Alexey A. Mikhaylov; Elena A. Mel’nik; Andrei V. Churakov; Vladimir M. Novotortsev; Judith A. K. Howard; Sergey Sladkevich; Jenny Gun; Subramanian Bharathi; Ovadia Lev; Petr V. Prikhodchenko

    2011-01-01

    Several alkali metal hydroxoantimonates, K2[Sb(O)(OH)5], Na[Sb(OH)6], Cs[Sb(OH)6] and Cs2[Sb2(?-O)2(OH)8] were isolated from aqueous solutions and characterized by single crystal and powder X-ray diffraction studies and by FTIR and thermal analysis. Crystal structures involving [Sb(O)(OH)5]2? were never anticipated before, and this is also the first disclosure of a dinuclear antimonate [Sb2(?-O)2(OH)8]2?. Aqueous antimonate solutions of different pH were studied by high

  4. Electronic structures of lead iodide based low-dimensional crystals

    NASA Astrophysics Data System (ADS)

    Umebayashi, T.; Asai, K.; Kondo, T.; Nakao, A.

    2003-04-01

    The electronic structures of three-dimensional and two-dimensional lead-halide-based crystals CH3NH3PbI3 and (C4H9NH3)2PbI4 are investigated by photoelectron spectroscopy and band calculations using the linear combination of atomic orbitals within the density-functional theory. For both crystals, the top of the valence band is found to consist mainly of the ?-antibonding states of Pb 6s and I 5p orbitals, and the bottom of the conduction band to be composed primarily of the ?-antibonding states of Pb 6p and I 5s orbitals. Photoelectron spectra of the valence-band region indicate that the electronic structures change depending on the dimensionality of the crystals. Based on the calculation results, the differences observed in the spectra are rationalized in terms of narrowing bandwidth as the dimensionality decreases from three to two dimensions. It is shown that the bandwidth narrowing of the two-dimensional crystal is due to zero dispersion in the vertical direction and the Jahn-Teller effect in the layered structure. These effects lead to a wideband gap and high exciton stability in (C4H9NH3)2PbI4.

  5. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations

    E-print Network

    Dellago, Christoph

    of different solid ice phases with densities considerably higher than that of ordinary hexagonal ice, ice Ih crystalline ice structures, including ice Ih as well as cubic ice, ice Ic, only the oxygen atoms form are arranged in a regular way. Indeed, there exist pairs of ice structures, such as ice Ih and its protonically

  6. Crystal structure of tannase from Lactobacillus plantarum.

    PubMed

    Ren, Bin; Wu, Mingbo; Wang, Qin; Peng, Xiaohong; Wen, Hua; McKinstry, William J; Chen, Qianming

    2013-08-01

    Tannins are water-soluble polyphenolic compounds in plants. Hydrolyzable tannins are derivatives of gallic acid (3,4,5-trihydroxybenzoic acid) or its meta-depsidic forms that are esterified to polyol, catechin, or triterpenoid units. Tannases are a family of esterases that catalyze the hydrolysis of the galloyl ester bond in hydrolyzable tannins to release gallic acid. The enzymes have found wide applications in food, feed, beverage, pharmaceutical, and chemical industries since their discovery more than a century ago, although little is known about them at the molecular level, including the details of the catalytic and substrate binding sites. Here, we report the first three-dimensional structure of a tannase from Lactobacillus plantarum. The enzyme displays an ?/? structure, featured by a large cap domain inserted into the classical serine hydrolase fold. A catalytic triad was identified in the structure, which is composed of Ser163, His451, and Asp419. During the binding of gallic acid, the carboxyl group of the molecule forges hydrogen-bonding interactions with the catalytic triad of the enzyme while the three hydroxyl groups make contacts with Asp421, Lys343, and Glu357 to form another hydrogen-bonding network. Mutagenesis studies demonstrated that these residues are indispensable for the activity of the enzyme. Structural studies of the enzyme in complex with a number of substrates indicated that the interactions at the galloyl binding site are the determinant force for the binding of substrates. The single galloyl binding site is responsible for the esterase and depsidase activities of the enzyme. PMID:23648840

  7. Crystal structure of mammalian purple acid phosphatase

    Microsoft Academic Search

    Luke W Guddat; Alan S McAlpine; David Hume; Susan Hamilton; John de Jersey; Jennifer L Martin

    1999-01-01

    Background: Mammalian purple acid phosphatases are highly conserved binuclear metal-containing enzymes produced by osteoclasts, the cells that resorb bone. The enzyme is a target for drug design because there is strong evidence that it is involved in bone resorption.Results: The 1.55Å resolution structure of pig purple acid phosphatase has been solved by multiple isomorphous replacement. The enzyme comprises two sandwiched?

  8. Ice forming experiment

    NASA Technical Reports Server (NTRS)

    Vali, G.

    1982-01-01

    A low gravity experiment to assess the effect of the presence of supercooled cloud droplets on the diffusional growth rate of ice crystals is described. The theoretical work and the feasibility studies are summarized. The nucleation of ice crystals in supercooled clouds is also discussed.

  9. Crystal structure of Li2FeS2

    NASA Astrophysics Data System (ADS)

    Batchelor, R. J.; Einstein, F. W. B.; Jones, C. H. W.; Fong, Rosamaria; Dahn, J. R.

    1988-03-01

    The crystal structure of Li2FeS2 has space group P3¯m1 with a=3.902(1) Å, c=6.294(2) Å, U=83.00 Aṧ, and Z=1. The structure refinement gives a final residual Rf=0.043 for 283 observations and nine variables (from single-crystal data using Mo K? radiation ?=0.710 69 Å). The structure consists of hexagonally-close-packed layers of sulfur with iron and lithium, equally and randomly, filling all of the tetrahedral interstices between the more separated pairs of sulfur layers. The remaining lithium atoms fill the octahedral interstices between the alternate, closer sulfur layers. To our knowledge this is the first ternary compound to have Fe(II) coordinated by sulfur atoms.

  10. The crystal structure of Ba 3V 4O 13

    NASA Astrophysics Data System (ADS)

    Gatehouse, B. M.; Guddat, L. W.; Roth, R. S.

    1987-12-01

    Ba 3V 4O 13 crystallizes in the monoclinic system with unit-cell dimensions (from single-crystal data) a = 16.100(3), b = 8.947(3), c = 10.173(3) Å, ? = 114.39(2)°, and space group {C2}/{c}, z = 4 . The structure was solved using Patterson and Fourier techniques. The structure was refined by full-matrix least-squares methods, using 1604 ( I ? 3 ?( I) unique countermeasured reflections, to a conventional R of 0.028 ( Rw 0.041). The structure comprises Ba 2+ and [V 4O 13] 6- ions. The [V 4O 13] 6- polyanion consists of four corner-shared vanadium tetrahedra in a U-shaped arrangement for which the torsion angle between the vanadium atoms is 56.07(6)°. Other known E4O n- 13 anions ( E = Al, Si, P, or Cr) comprising corner-shared tetrahedra all have torsion angles that are >172°.

  11. Crystal structure of the TSP-1 type 1 repeats

    PubMed Central

    Tan, Kemin; Duquette, Mark; Liu, Jin-huan; Dong, Yicheng; Zhang, Rongguang; Joachimiak, Andrzej; Lawler, Jack; Wang, Jia-huai

    2002-01-01

    Thrombospondin-1 (TSP-1) contains three type 1 repeats (TSRs), which mediate cell attachment, glycosaminoglycan binding, inhibition of angiogenesis, activation of TGF?, and inhibition of matrix metalloproteinases. The crystal structure of the TSRs reported in this article reveals a novel, antiparallel, three-stranded fold that consists of alternating stacked layers of tryptophan and arginine residues from respective strands, capped by disulfide bonds on each end. The front face of the TSR contains a right-handed spiral, positively charged groove that might be the “recognition” face, mediating interactions with various ligands. This is the first high-resolution crystal structure of a TSR domain that provides a prototypic architecture for structural and functional exploration of the diverse members of the TSR superfamily. PMID:12391027

  12. GPCR crystal structures: Medicinal chemistry in the pocket.

    PubMed

    Shonberg, Jeremy; Kling, Ralf C; Gmeiner, Peter; Löber, Stefan

    2015-07-15

    Recent breakthroughs in GPCR structural biology have significantly increased our understanding of drug action at these therapeutically relevant receptors, and this will undoubtedly lead to the design of better therapeutics. In recent years, crystal structures of GPCRs from classes A, B, C and F have been solved, unveiling a precise snapshot of ligand-receptor interactions. Furthermore, some receptors have been crystallized in different functional states in complex with antagonists, partial agonists, full agonists, biased agonists and allosteric modulators, providing further insight into the mechanisms of ligand-induced GPCR activation. It is now obvious that there is enormous diversity in the size, shape and position of the ligand binding pockets in GPCRs. In this review, we summarise the current state of solved GPCR structures, with a particular focus on ligand-receptor interactions in the binding pocket, and how this can contribute to the design of GPCR ligands with better affinity, subtype selectivity or efficacy. PMID:25638496

  13. Use of Pom Pons To Illustrate Cubic Crystal Structures

    NASA Astrophysics Data System (ADS)

    Cady, Susan G.

    1997-07-01

    In general chemistry classes, students are introduced to the ways in which atoms are arranged in cubic crystal structures. Transposing the textbook illustrations into three dimensional structures is difficult for some students. This transitions is easier if a three dimensional model is available for examination. Several 3D models are cited. A quick to assemble, inexpensive, colorful, and durable alternative to these models and styrofoam balls is the use of olefin pom pons. Different sized pom pons can be used to demonstrate how the atomic radius will vary when comparing the different types of cubic crystal unit cells. Being made of a coarse material, pom pons can be stacked to illustrate different packing arrangements such as hexagonal close-packed and cubic close-packed structures. Pom pons make great atoms.

  14. Trapping of topological-structural defects in Coulomb crystals.

    PubMed

    Mielenz, M; Brox, J; Kahra, S; Leschhorn, G; Albert, M; Schaetz, T; Landa, H; Reznik, B

    2013-03-29

    We study experimentally and theoretically structural defects which are formed during the transition from a laser cooled cloud to a Coulomb crystal, consisting of tens of ions in a linear radio frequency trap. We demonstrate the creation of predicted topological defects ("kinks") in purely two-dimensional crystals and also find kinks which show novel dynamical features in a regime of parameters not considered before. The kinks are always observed at the center of the trap, showing a large nonlinear localized excitation, and the probability of their occurrence saturates at ?0.5. Simulations reveal a strong anharmonicity of the kink's internal mode of vibration, due to the kink's extension into three dimensions. As a consequence, the periodic Peierls-Nabarro potential experienced by a discrete kink becomes a globally confining potential, capable of trapping one cooled defect at the center of the crystal. PMID:23581315

  15. Chemical characterization of individual particles and residuals of cloud droplets and ice crystals collected on board research aircraft in the ISDAC 2008 study

    NASA Astrophysics Data System (ADS)

    Hiranuma, N.; Brooks, S. D.; Moffet, R. C.; Glen, A.; Laskin, A.; Gilles, M. K.; Liu, P.; MacDonald, A. M.; Strapp, J. W.; McFarquhar, G. M.

    2013-06-01

    Ambient particles and the dry residuals of mixed-phase cloud droplets and ice crystals were collected during the Indirect and Semi-Direct Aerosol Campaign (ISDAC) near Barrow, Alaska, in spring of 2008. The collected particles were analyzed using Computer Controlled Scanning Electron Microscopy with Energy Dispersive X-ray analysis and Scanning Transmission X-ray Microscopy coupled with Near Edge X-ray Absorption Fine Structure spectroscopy to identify physico-chemical properties that differentiate cloud-nucleating particles from the total aerosol population. A wide range of individually mixed components was identified in the ambient particles and residuals including organic carbon compounds, inorganics, carbonates, and black carbon. Our results show that cloud droplet residuals differ from the ambient particles in both size and composition, suggesting that both properties may impact the cloud-nucleating ability of aerosols in mixed-phase clouds. The percentage of residual particles which contained carbonates (47%) was almost four times higher than those in ambient samples. Residual populations were also enhanced in sea salt and black carbon and reduced in organic compounds relative to the ambient particles. Further, our measurements suggest that chemical processing of aerosols may improve their cloud-nucleating ability. Comparison of results for various time periods within ISDAC suggests that the number and composition of cloud-nucleating particles over Alaska can be influenced by episodic events bringing aerosols from both the local vicinity and as far away as Siberia.

  16. MEAT, POULTRY, Still contains ice

    E-print Network

    Liskiewicz, Maciej

    MEAT, POULTRY, SEAFOOD Still contains ice crystals and feels as cold, there will be some texture and Clavor loss. Discard DAIRY Still contains ice crystals and feels Ice cream, frozen yogurt Discard Discard Cheese (soft and semi-soft) Refreeze. May

  17. Crystal and molecular structure of N-methylpiperidine betaine hydrochloride

    NASA Astrophysics Data System (ADS)

    Dega-Szafran, Z.; Szafran, M.; Dulewicz, E.; Addlagatta, A.; Jaskólski, M.

    2003-06-01

    A 1:1 complex between N-methylpiperidine betaine and hydrochloric acid, MPBH·Cl, has been characterized by single crystal X-ray analysis, FTIR spectroscopy, and DFT calculations. The crystals are monoclinic, space group P2 1/ n, with a=6.0644(3), b=13.0220(6), c=12.7653(7) Å, ?=101.925(5)°. The piperidine ring adopts a chair conformation with the -CH 2COOH group in an axial and the-CH 3 group in an equatorial position. In the crystal, the Cl -anion is engaged in a medium-strong hydrogen bond with the COOH group (O-H⋯Cl -=2.9503(7) Å), in several C-H⋯Cl - contacts and, additionally, in three N +⋯Cl -intermolecular interactions. Four conformations (axial and equatorial, both protonated and unprotonated) of MPBHCl were examined by the B3LYP/6-31G(d,p) method. The calculated structure of MPBH·Cl(ax) is very similar to that in the crystal, except the N(1)-C(8)-C(9)-O(1) and N(1)-C(8)-C(9)-O(2) units, which are planar in the crystal but nonplanar in the isolated molecule. Powder FTIR spectra of MPBH·Cl and its deuterated analogue (MPBD·Cl) were measured and assignments of the observed bands to vibrations of the hydrogen bond and to internal vibrations are proposed.

  18. High pressure ices

    PubMed Central

    Hermann, Andreas; Ashcroft, N. W.; Hoffmann, Roald

    2012-01-01

    H2O will be more resistant to metallization than previously thought. From computational evolutionary structure searches, we find a sequence of new stable and meta-stable structures for the ground state of ice in the 1–5 TPa (10 to 50 Mbar) regime, in the static approximation. The previously proposed Pbcm structure is superseded by a Pmc21 phase at p = 930 GPa, followed by a predicted transition to a P21 crystal structure at p = 1.3 TPa. This phase, featuring higher coordination at O and H, is stable over a wide pressure range, reaching 4.8 TPa. We analyze carefully the geometrical changes in the calculated structures, especially the buckling at the H in O-H-O motifs. All structures are insulating—chemistry burns a deep and (with pressure increase) lasting hole in the density of states near the highest occupied electronic levels of what might be component metallic lattices. Metallization of ice in our calculations occurs only near 4.8 TPa, where the metallic C2/m phase becomes most stable. In this regime, zero-point energies much larger than typical enthalpy differences suggest possible melting of the H sublattice, or even the entire crystal. PMID:22207625

  19. Crystal structure of four-stranded Oxytricha telomeric DNA

    NASA Technical Reports Server (NTRS)

    Kang, C.; Zhang, X.; Ratliff, R.; Moyzis, R.; Rich, A.

    1992-01-01

    The sequence d(GGGGTTTTGGGG) from the 3' overhang of the Oxytricha telomere has been crystallized and its three-dimensional structure solved to 2.5 A resolution. The oligonucleotide forms hairpins, two of which join to make a four-stranded helical structure with the loops containing four thymine residues at either end. The guanine residues are held together by cyclic hydrogen bonding and an ion is located in the centre. The four guanine residues in each segment have a glycosyl conformation that alternates between anti and syn. There are two four-stranded molecules in the asymmetric unit showing that the structure has some intrinsic flexibility.

  20. Ultra-high resolution crystal structure of recombinant caprine ?-lactoglobulin.

    PubMed

    Crowther, Jennifer M; Lassé, Moritz; Suzuki, Hironori; Kessans, Sarah A; Loo, Trevor S; Norris, Gillian E; Hodgkinson, Alison J; Jameson, Geoffrey B; Dobson, Renwick C J

    2014-11-01

    ?-Lactoglobulin (?lg) is the most abundant whey protein in the milks of ruminant animals. While bovine ?lg has been subjected to a vast array of studies, little is known about the caprine ortholog. We present an ultra-high resolution crystal structure of caprine ?lg complemented by analytical ultracentrifugation and small-angle X-ray scattering data. In both solution and crystalline states caprine ?lg is dimeric (K(D)<5 ?M); however, our data suggest a flexible quaternary arrangement of subunits within the dimer. These structural findings will provide insight into relationships among structural, processing, nutritional and immunological characteristics that distinguish cow's and goat's milk. PMID:25241165

  1. Crystal structure of inactive form of Rab3B

    SciTech Connect

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao (Hebei); (Toronto); (Huazhong)

    2012-06-28

    Rab proteins are the largest family of ras-related GTPases in eukaryotic cells. They act as directional molecular switches at membrane trafficking, including vesicle budding, cargo sorting, transport, tethering, and fusion. Here, we generated and crystallized the Rab3B:GDP complex. The structure of the complex was solved to 1.9 {angstrom} resolution and the structural base comparison with other Rab3 members provides a structural basis for the GDP/GTP switch in controlling the activity of small GTPase. The comparison of charge distribution among the members of Rab3 also indicates their different roles in vesicular trafficking.

  2. Crystal structure of the ?-racemate of methohexital

    PubMed Central

    Gelbrich, Thomas; Griesser, Ulrich J.

    2015-01-01

    Mol­ecules of the title compound, C14H18N2O3 [systematic name: 5-allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1H,3H,5H)-trione in the (RbSh)/(SbRh) racemic form], are connected by mutual N—H?O=C hydrogen bonds in which the carbonyl group at the 2-position of the pyrimidine­trione ring is employed. These inter­actions result in an inversion dimer which displays a central R 2 2(8) ring motif. This dimer is topologically distinct from that of the previously reported (SbRh) form, which is, however, also based on an R 2 2(8) motif. The methyl group at the 1-position of the pyrimidine­trione ring in the title structure is disordered over two sets of sites in a 0.57?(2):0.43?(2) ratio. PMID:25878820

  3. Ice is a Mineral

    NSDL National Science Digital Library

    This is a lesson about the characteristics of ice as a mineral and how it compares to other minerals with respect to hardness. Learners will observe ice crystals, develop a hardness scale and position ice on it. Learners will also practice working collaboratively in a team. Activities include small group miming, speaking, drawing, and/or writing. This is lesson 3 of 12 in the unit, Exploring Ice in the Solar System.

  4. The structure and dynamics of carbon dioxide and water containing ices investigated via THz and mid-IR spectroscopy.

    PubMed

    Allodi, Marco A; Ioppolo, Sergio; Kelley, Matthew J; McGuire, Brett A; Blake, Geoffrey A

    2014-02-28

    Icy dust grains play a key role in the chemistry of the interstellar medium. The cumulative outcome of recent observations, laboratory studies, and astrochemical models indicates that solid-phase reaction mechanisms may dominate the formation of complex organic molecules such as amino acids and sugars in space. Consequently, the composition and structure of the icy grain mantle may significantly influence solid-phase reaction pathways. In this work, we present a new experimental setup capable of studying astrochemical ice analogs in both the TeraHertz (THz), or far-Infrared (far-IR), region (0.3-7.5 THz; 10-250 cm(-1)) and the mid-IR (400-4000 cm(-1)). The instruments are capable of performing a variety of spectroscopic studies that can provide especially relevant laboratory data to support astronomical observations from telescopes such as Herschel, SOFIA, and ALMA. Experimental spectra of astrochemical ice analogs of water and carbon dioxide in pure, mixed, and layered ices were collected at different temperatures under high vacuum conditions with the goal of investigating the structure of the ice. We tentatively observe a new feature in both amorphous solid water and crystalline water at 33 cm(-1) (1 THz). In addition, our studies of mixed and layered ices show how it is possible to identify the location of carbon dioxide as it segregates within the ice by observing its effect on the THz spectrum of water ice. The THz spectra of mixed and layered ices are further analyzed by fitting their spectral features to those of pure amorphous solid water and crystalline water ice to quantify the effects of temperature changes on structure. From the results of this work, it appears that THz spectroscopy is potentially well suited to study thermal transformations within the ice. PMID:24394213

  5. Meridionally tilted ice cloud structures in the tropical upper troposphere as seen by CloudSat

    NASA Astrophysics Data System (ADS)

    Gong, J.; Wu, D. L.; Limpasuvan, V.

    2015-06-01

    It remains challenging to quantify global cloud properties and uncertainties associated with their impacts on climate change because of our poor understanding of cloud three-dimensional (3-D) structures from observations and unrealistic characterization of 3-D cloud effects in global climate models (GCMs). In this study we find cloud 3-D effects can cause significant error in cloud ice and radiation measurements if it is not taken into account appropriately. One of the cloud 3-D complexities, the slantwise tilt structure, has not received much attention in research and even less has been reported considering a global perspective. A novel approach is presented here to analyze the ice cloud water content (IWC) profiles retrieved from CloudSat and a joint radar-lidar product (DARDAR). By integrating IWC profiles along different tilt angles, we find that upper-troposphere (UT) ice cloud mass between 11 and 17 km is tilted poleward from active convection centers in the tropics [30° S, 30° N]. This systematic tilt in cloud mass structure is expected from the mass conservation principle of the Hadley circulation with the divergent flow of each individual convection/convective system from down below, and its existence is further confirmed from cloud-resolving-scale Weather Research and Forecasting (WRF) model simulations. Thus, additive effects of tilted cloud structures can introduce 5-20% variability by its nature or produce errors to satellite cloud/hydrometeor ice retrievals if simply converting it from slant to nadir column. A surprising finding is the equatorward tilt in middle tropospheric (5-11 km) ice clouds, which is also evident in high-resolution model simulations but not in coarse-resolution simulations with cumulus parameterization. The observed cloud tilt structures are intrinsic properties of tropical clouds, producing synoptic distributions around the Intertropical Convergence Zone (ITCZ). These findings imply that current interpretations based on over-simplified cloud vertical structures could lead to considerable cloud measurement errors and have a subsequent impact on understanding cloud radiative, dynamical and hydrological properties.

  6. Solution Structures, Dynamics, and Ice Growth Inhibitory Activity of Peptide Fragments Derived from an Antarctic Yeast Protein

    PubMed Central

    Asmawi, Azren A.; Rahman, Mohd Basyaruddin A.; Murad, Abdul Munir A.; Mahadi, Nor M.; Basri, Mahiran; Rahman, Raja Noor Zaliha A.; Salleh, Abu B.; Chatterjee, Subhrangsu; Tejo, Bimo A.; Bhunia, Anirban

    2012-01-01

    Exotic functions of antifreeze proteins (AFP) and antifreeze glycopeptides (AFGP) have recently been attracted with much interest to develop them as commercial products. AFPs and AFGPs inhibit ice crystal growth by lowering the water freezing point without changing the water melting point. Our group isolated the Antarctic yeast Glaciozyma antarctica that expresses antifreeze protein to assist it in its survival mechanism at sub-zero temperatures. The protein is unique and novel, indicated by its low sequence homology compared to those of other AFPs. We explore the structure-function relationship of G. antarctica AFP using various approaches ranging from protein structure prediction, peptide design and antifreeze activity assays, nuclear magnetic resonance (NMR) studies and molecular dynamics simulation. The predicted secondary structure of G. antarctica AFP shows several ?-helices, assumed to be responsible for its antifreeze activity. We designed several peptide fragments derived from the amino acid sequences of ?-helical regions of the parent AFP and they also showed substantial antifreeze activities, below that of the original AFP. The relationship between peptide structure and activity was explored by NMR spectroscopy and molecular dynamics simulation. NMR results show that the antifreeze activity of the peptides correlates with their helicity and geometrical straightforwardness. Furthermore, molecular dynamics simulation also suggests that the activity of the designed peptides can be explained in terms of the structural rigidity/flexibility, i.e., the most active peptide demonstrates higher structural stability, lower flexibility than that of the other peptides with lower activities, and of lower rigidity. This report represents the first detailed report of downsizing a yeast AFP into its peptide fragments with measurable antifreeze activities. PMID:23209600

  7. EVO—Evolutionary algorithm for crystal structure prediction

    NASA Astrophysics Data System (ADS)

    Bahmann, Silvia; Kortus, Jens

    2013-06-01

    We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept and main features of biological evolution such as creation of diversity and survival of the fittest have been transferred to crystal structure prediction. EVO successfully demonstrates its applicability to find crystal structures of the elements of the 3rd main group with their different spacegroups. For this we used the number of atoms in the conventional cell and multiples of it. Running EVO with different numbers of carbon atoms per unit cell yields graphite as the lowest energy structure as well as a diamond-like structure, both in one run. Our implementation also supports the search for 2D structures and was able to find a boron sheet with structural features so far not considered in literature. Program summaryProgram title: EVO Catalogue identifier: AEOZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 23488 No. of bytes in distributed program, including test data, etc.: 1830122 Distribution format: tar.gz Programming language: Python. Computer: No limitations known. Operating system: Linux. RAM: Negligible compared to the requirements of the electronic structure programs used Classification: 7.8. External routines: Quantum ESPRESSO (http://www.quantum-espresso.org/), GULP (https://projects.ivec.org/gulp/) Nature of problem: Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape. Solution method: Evolutionary algorithms transfer the main features of biological evolution to use them in global searches. The combination of the "survival of the fittest" (deterministic) and the randomised choice of the parents and normally distributed mutation steps (non-deterministic) provides a thorough search. Restrictions: The algorithm is in principle only restricted by a huge search space and simultaneously increasing calculation time (memory, etc.), which is not a problem for our piece of code but for the used electronic structure programs. Running time: The simplest provided case runs serially and takes 30 minutes to one hour. All other calculations run for significantly longer time depending on the parameters like the number and sort of atoms and the electronic structure program in use as well as the level of parallelism included.

  8. On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics

    NASA Astrophysics Data System (ADS)

    Singh, Jayant K.; Müller-Plathe, Florian

    2014-01-01

    Coarse-grained molecular dynamics is utilized to quantify the behavior of a supercooled water drop on smooth and rough surfaces. Crystallization on rough surface is characterized based on wetting states. Freezing temperature and work of adhesion of water droplet are linearly associated with roughness parameters corresponding to the Cassie-Baxter and Wenzel states. The behavior is insensitive to different surface-fluid affinity. We show in general, for Wenzel states, work of adhesion is higher than that of Cassie-Baxter state for surfaces that have identical freezing temperatures.

  9. Study of Horizontally Oriented Ice Crystals with CALIPSO Observations and Comparison with Monte Carlo Radiative Transfer Simulations

    E-print Network

    Baum, Bryan A.

    ice clouds. 1. Introduction In current satellite-based retrievals of ice cloud optical thickness scattering computation of the bulk ice cloud optical properties, predefined size and habit (shape) dis) ABSTRACT Data from the Cloud­Aerosol Lidar with Orthogonal Polarization (CALIOP) indicate that horizontally

  10. Optimal numerical methods for determining the orientation averages of single-scattering properties of atmospheric ice crystals

    NASA Astrophysics Data System (ADS)

    Um, Junshik; McFarquhar, Greg M.

    2013-09-01

    The optimal orientation averaging scheme (regular lattice grid scheme or quasi Monte Carlo (QMC) method), the minimum number of orientations, and the corresponding computing time required to calculate the average single-scattering properties (i.e., asymmetry parameter (g), single-scattering albedo (?o), extinction efficiency (Qext), scattering efficiency (Qsca), absorption efficiency (Qabs), and scattering phase function at scattering angles of 90° (P11 (90°)), and 180° (P11 (180°))) within a predefined accuracy level (i.e., 1.0%) were determined for four different nonspherical atmospheric ice crystal models (Gaussian random sphere, droxtal, budding Bucky ball, and column) with maximum dimension D=10?m using the Amsterdam discrete dipole approximation at ?=0.55, 3.78, and 11.0?m.The QMC required fewer orientations and less computing time than the lattice grid. The calculations of P11 (90°) and P11 (180°) required more orientations than the calculations of integrated scattering properties (i.e., g, ?o, Qext, Qsca, and Qabs) regardless of the orientation average scheme. The fewest orientations were required for calculating g and ?o. The minimum number of orientations and the corresponding computing time for single-scattering calculations decreased with an increase of wavelength, whereas they increased with the surface-area ratio that defines particle nonsphericity.

  11. Crystal structure of bis(pyridine betaine) hydrochloride monohydrate

    NASA Astrophysics Data System (ADS)

    Xiao-Ming, Chen; Mak, Thomas C. W.

    1990-04-01

    Bis(pyridine betaine) hydrochloride monohydrate, 2C 5H 5NCH 2COO·HCl·H 2O, crystallizes in space group Pnna (No. 52), with a=15.623(3), b=19.707(3), c=5.069(1) Å, and Z=4. The structure has been refined to RF=0.067 for 1207 observed (| F0|>6?| F0|) Mo K? data. The carboxylate groups of a pair of pyridine betaine molecules are bridged by a proton to form a centrosymmetric dimer featuring a very strong hydrogen bond of length 2.436(6) Å. The crystal structure comprises a packing of such [(C 5H 5NCH 2COO) 2H] + moieties and hydrogen-bonded (Cl -{dH 2O} ?) zigzag chains running parallel to the c axis.

  12. Crystal structure of BIS(Betaine) hydrochloride monohydrate

    NASA Astrophysics Data System (ADS)

    Chen, Xiao-Ming; Mak, Thomas C. W.

    1990-11-01

    Bis(betaine) hydrochloride monohydrate, 2Me 3NCH 2COO·HCI·H 2O, crystallizes in space group Pnma (No. 62), with a=11.904(1), b=22.454(5), c=5.624(1) Å, and Z=4. The structure has been refined to RinF=0.046 for 863 observed (| Fo||>6?| Fo|) Mo K? data. the carboxylate groups of a pair of betaine molecules are bridged by a proton to form a centrosymmetric dimer featuring a very strong hydrogen bond of length 2.454(4) Å. The crystal structure comprises a packing of such [(Me 3NCH 2COO) 2H] + moieties and hydrogen-bonded (Cl -·H 2O) ? zigzag chains running parallel to the c axis.

  13. Synthesis and crystal structure of EuBi{sub 2}

    SciTech Connect

    Sun Zhongming [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou City, Fujian Province 350002 (China); Mao Jianggao [State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou City, Fujian Province 350002 (China)]. E-mail: mjg@ms.fjirsm.ac.cn

    2004-10-01

    The new hypervalent binary phase EuBi{sub 2} was obtained from high temperature solid-state reactions of the pure metal elements in welded Ta tubes under argon atmosphere. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the tetragonal space group I4{sub 1}/amd (No. 141) with cell parameters of a=4.726(1),c=34.221(9)A,V=764.3(3)A3, and Z=8. The structure of EuBi{sub 2} is isotypic with HfGa{sub 2} and features 1D Bi{sup -} zigzag anionic chains along both a- and b-axes and 2D Bi{sup -} square sheets normal to c-axis. It can be formulated as Eu{sup 2+}(Bi){sub chain}{sup -}(Bi){sub square}{sup -}.

  14. Crystal structure of laser-induced subsurface modifications in Si

    NASA Astrophysics Data System (ADS)

    Verburg, P. C.; Smillie, L. A.; Römer, G. R. B. E.; Haberl, B.; Bradby, J. E.; Williams, J. S.; Huis in't Veld, A. J.

    2015-06-01

    Laser-induced subsurface modification of dielectric materials is a well-known technology. Applications include the production of optical components and selective etching. In addition to dielectric materials, the subsurface modification technology can be applied to silicon, by employing near to mid-infrared radiation. An application of subsurface modifications in silicon is laser-induced subsurface separation, which is a method to separate wafers into individual dies. Other applications for which proofs of concept exist are the formation of waveguides and resistivity tuning. However, limited knowledge is available about the crystal structure of subsurface modifications in silicon. In this work, we investigate the geometry and crystal structure of laser-induced subsurface modifications in monocrystalline silicon wafers. In addition to the generation of lattice defects, we found that transformations to amorphous silicon and Siuc(-iii)/Siuc(-xii) occur as a result of the laser irradiation.

  15. Crystal Structures of Aedes Aegypt Alanine Glyoxylate Aminotransferase

    SciTech Connect

    Han,Q.; Robinson, H.; Gao, Y.; Vogelaar, N.; Wilson, S.; Rizzi, M.; Li, J.

    2006-01-01

    Mosquitoes are unique in having evolved two alanine glyoxylate aminotransferases (AGTs). One is 3-hydroxykynurenine transaminase (HKT), which is primarily responsible for catalyzing the transamination of 3-hydroxykynurenine (3-HK) to xanthurenic acid (XA). Interestingly, XA is used by malaria parasites as a chemical trigger for their development within the mosquito. This 3-HK to XA conversion is considered the major mechanism mosquitoes use to detoxify the chemically reactive and potentially toxic 3-HK. The other AGT is a typical dipteran insect AGT and is specific for converting glyoxylic acid to glycine. Here we report the 1.75{angstrom} high-resolution three-dimensional crystal structure of AGT from the mosquito Aedes aegypti (AeAGT) and structures of its complexes with reactants glyoxylic acid and alanine at 1.75 and 2.1{angstrom} resolution, respectively. This is the first time that the three-dimensional crystal structures of an AGT with its amino acceptor, glyoxylic acid, and amino donor, alanine, have been determined. The protein is dimeric and adopts the type I-fold of pyridoxal 5-phosphate (PLP)-dependent aminotransferases. The PLP co-factor is covalently bound to the active site in the crystal structure, and its binding site is similar to those of other AGTs. The comparison of the AeAGT-glyoxylic acid structure with other AGT structures revealed that these glyoxylic acid binding residues are conserved in most AGTs. Comparison of the AeAGT-alanine structure with that of the Anopheles HKT-inhibitor complex suggests that a Ser-Asn-Phe motif in the latter may be responsible for the substrate specificity of HKT enzymes for 3-HK.

  16. Crystal structure of the sodium–potassium pump

    Microsoft Academic Search

    J. Preben Morth; Bjørn P. Pedersen; Mads S. Toustrup-Jensen; Thomas L.-M. Sørensen; Janne Petersen; Jens Peter Andersen; Bente Vilsen; Poul Nissen

    2007-01-01

    The Na+,K+-ATPase generates electrochemical gradients for sodium and potassium that are vital to animal cells, exchanging three sodium ions for two potassium ions across the plasma membrane during each cycle of ATP hydrolysis. Here we present the X-ray crystal structure at 3.5Å resolution of the pig renal Na+,K+-ATPase with two rubidium ions bound (as potassium congeners) in an occluded state

  17. Crystal structure of an H\\/ACA box ribonucleoprotein particle

    Microsoft Academic Search

    Ling Li; Keqiong Ye

    2006-01-01

    H\\/ACA ribonucleoprotein particles (RNPs) are a family of RNA pseudouridine synthases that specify modification sites through guide RNAs. They also participate in eukaryotic ribosomal RNA processing and are a component of vertebrate telomerases. Here we report the crystal structure, at 2.3Å resolution, of an entire archaeal H\\/ACA RNP consisting of proteins Cbf5, Nop10, Gar1 and L7ae, and a single-hairpin H\\/ACA

  18. Crystal structure of the PB1 domain of NBR1

    Microsoft Academic Search

    Simone Müller; Inari Kursula; Peijian Zou; Matthias Wilmanns

    2006-01-01

    The scaffold protein NBR1 is involved in signal transmission downstream of the serine\\/protein kinase from the giant muscle protein titin. Its N-terminal Phox and Bem1p (PB1) domain plays a critical role in mediating protein–protein interactions with both titin kinase and with another scaffold protein, p62. We have determined the crystal structure of the PB1 domain of NBR1 at 1.55Å resolution.

  19. Crystal structure of the human laminin receptor precursor.

    PubMed

    Jamieson, Kelly V; Wu, Jinhua; Hubbard, Stevan R; Meruelo, Daniel

    2008-02-01

    The human laminin receptor (LamR) interacts with many ligands, including laminin, prions, Sindbis virus, and the polyphenol (-)-epigallocatechin-3-gallate (EGCG), and has been implicated in a number of diseases. LamR is overexpressed on tumor cells, and targeting LamR elicits anti-cancer effects. Here, we report the crystal structure of human LamR, which provides insights into its function and should facilitate the design of novel therapeutics targeting LamR. PMID:18063583

  20. Polarimetric Signatures of Sea Ice. Part 1; Theoretical Model

    NASA Technical Reports Server (NTRS)

    Nghiem, S. V.; Kwok, R.; Yueh, S. H.; Drinkwater, M. R.

    1995-01-01

    Physical, structural, and electromagnetic properties and interrelating processes in sea ice are used to develop a composite model for polarimetric backscattering signatures of sea ice. Physical properties of sea ice constituents such as ice, brine, air, and salt are presented in terms of their effects on electromagnetic wave interactions. Sea ice structure and geometry of scatterers are related to wave propagation, attenuation, and scattering. Temperature and salinity, which are determining factors for the thermodynamic phase distribution in sea ice, are consistently used to derive both effective permittivities and polarimetric scattering coefficients. Polarimetric signatures of sea ice depend on crystal sizes and brine volumes, which are affected by ice growth rates. Desalination by brine expulsion, drainage, or other mechanisms modifies wave penetration and scattering. Sea ice signatures are further complicated by surface conditions such as rough interfaces, hummocks, snow cover, brine skim, or slush layer. Based on the same set of geophysical parameters characterizing sea ice, a composite model is developed to calculate effective permittivities and backscattering covariance matrices at microwave frequencies for interpretation of sea ice polarimetric signatures.

  1. Structural contribution to the roughness of supersmooth crystal surface

    SciTech Connect

    Butashin, A. V.; Muslimov, A. E., E-mail: amuslimov@mail.ru; Kanevsky, V. M.; Deryabin, A. N.; Pavlov, V. A.; Asadchikov, V. E. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2013-05-15

    Technological advances in processing crystals (Si, sapphire {alpha}-Al{sub 2}O{sub 3}, SiC, GaN, LiNbO{sub 3}, SrTiO{sub 3}, etc.) of substrate materials and X-ray optics elements make it possible to obtain supersmooth surfaces with a periodicity characteristic of the crystal structure. These periodic structures are formed by atomically smooth terraces and steps of nano- and subnanometer sizes, respectively. A model surface with such nanostructures is proposed, and the relations between its roughness parameters and the height of atomic steps are determined. The roughness parameters calculated from these relations almost coincide with the experimental atomic force microscopy (AFM) data obtained from 1 Multiplication-Sign 1 and 10 Multiplication-Sign 10 {mu}m areas on the surface of sapphire plates with steps. The minimum roughness parameters for vicinal crystal surfaces, which are due to the structural contribution, are calculated based on the approach proposed. A comparative analysis of the relief and roughness parameters of sapphire plate surfaces with different degrees of polishing is performed. A size effect is established: the relief height distribution changes from stochastic to regular with a decrease in the surface roughness.

  2. Crystal structure of lead(II) tartrate: a redetermination.

    PubMed

    Weil, Matthias

    2015-01-01

    Single crystals of poly[?4-tartrato-?(6) O (1),O (3):O (1'):O (2),O (4):O (4')-lead], [Pb(C4H4O6)] n , were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ?). Acta Cryst. C58, m596-m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb(2+) cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb(2+) cations. The resulting three-dimensional framework is stabilized by O-H?O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl-ate O atoms of adjacent anions. PMID:25705458

  3. Crystal structure of lead(II) tartrate: a redetermination

    PubMed Central

    Weil, Matthias

    2015-01-01

    Single crystals of poly[?4-tartrato-?6 O 1,O 3:O 1?:O 2,O 4:O 4?-lead], [Pb(C4H4O6)]n, were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002 ?). Acta Cryst. C58, m596–m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb2+ cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb2+ cations. The resulting three-dimensional framework is stabilized by O—H?O hydrogen bonds between the OH groups of one tartrate anion and the carboxyl­ate O atoms of adjacent anions. PMID:25705458

  4. Crystal structure of a COG4313 outer membrane channel.

    PubMed

    Berg, Bert van den; Bhamidimarri, Satya Prathyusha; Winterhalter, Mathias

    2015-01-01

    COG4313 proteins form a large and widespread family of outer membrane channels and have been implicated in the uptake of a variety of hydrophobic molecules. Structure-function studies of this protein family have so far been hampered by a lack of structural information. Here we present the X-ray crystal structure of Pput2725 from the biodegrader Pseudomonas putida F1, a COG4313 channel of unknown function, using data to 2.3?Å resolution. The structure shows a 12-stranded barrel with an N-terminal segment preceding the first ?-strand occluding the lumen of the barrel. Single channel electrophysiology and liposome swelling experiments suggest that while the narrow channel visible in the crystal structure does allow passage of ions and certain small molecules in vitro, Pput2725 is unlikely to function as a channel for hydrophilic molecules. Instead, the presence of bound detergent molecules inside the barrel suggests that Pput2725 mediates uptake of hydrophobic molecules. Sequence alignments and the locations of highly conserved residues suggest the presence of a dynamic lateral opening through which hydrophobic molecules might gain entry into the cell. Our results provide the basis for structure-function studies of COG4313 family members with known function, such as the SphA sphingosine uptake channel of Pseudomonas aeruginosa. PMID:26149193

  5. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Georg-August Universität Göttingen, Tammannstrasse 4, Göttingen, 37077 (Germany)

    2015-01-01

    SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present. The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.

  6. Crystal structure of a COG4313 outer membrane channel

    PubMed Central

    Berg, Bert van den; Bhamidimarri, Satya Prathyusha; Winterhalter, Mathias

    2015-01-01

    COG4313 proteins form a large and widespread family of outer membrane channels and have been implicated in the uptake of a variety of hydrophobic molecules. Structure-function studies of this protein family have so far been hampered by a lack of structural information. Here we present the X-ray crystal structure of Pput2725 from the biodegrader Pseudomonas putida F1, a COG4313 channel of unknown function, using data to 2.3?Å resolution. The structure shows a 12-stranded barrel with an N-terminal segment preceding the first ?-strand occluding the lumen of the barrel. Single channel electrophysiology and liposome swelling experiments suggest that while the narrow channel visible in the crystal structure does allow passage of ions and certain small molecules in vitro, Pput2725 is unlikely to function as a channel for hydrophilic molecules. Instead, the presence of bound detergent molecules inside the barrel suggests that Pput2725 mediates uptake of hydrophobic molecules. Sequence alignments and the locations of highly conserved residues suggest the presence of a dynamic lateral opening through which hydrophobic molecules might gain entry into the cell. Our results provide the basis for structure-function studies of COG4313 family members with known function, such as the SphA sphingosine uptake channel of Pseudomonas aeruginosa. PMID:26149193

  7. Effect of Crystal Growth Direction on Domain Structure of Mn-Doped (Na,K)NbO3 Crystal

    NASA Astrophysics Data System (ADS)

    Tsuchida, Kohei; Kakimoto, Ken-ichi; Kagomiya, Isao

    2013-09-01

    Single crystals of (Na0.55K0.45)(Nb0.995Mn0.005)O3 have been grown by a floating zone method in N2 and decompression atmosphere to avoid alkaline metal volatilization on the SrTiO3 material base. The variation of their ferroelectric domain structure and the chemical composition of the grown crystal in the growth direction were evaluated. In the crystal grown in N2 atmosphere, the Na and K are not distributed homogeneously. In addition, the phase transition temperature TC and TO-T showed different values between the grown crystal and raw material. By using laser scanning confocal microscope, the domain structures of the grown crystal revealed random patterns in the initial growth stage and lamellar patterns in the progressing crystal growth. In decompression atmosphere, the TC and TO-T values of the grown crystal were similar to those of the raw material and the domain structures showed a constant domain size. The electrical property of the crystal became stable and the domain structure was easily switched against applied electrical field because the oriented lamellar domain was created during cooling of the crystal.

  8. Gyroid cuticular structures in butterfly wing scales: biological photonic crystals.

    PubMed

    Michielsen, K; Stavenga, D G

    2008-01-01

    We present a systematic study of the cuticular structure in the butterfly wing scales of some papilionids (Parides sesostris and Teinopalpus imperialis) and lycaenids (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum). Using published scanning and transmission electron microscopy (TEM) images, analytical modelling and computer-generated TEM micrographs, we find that the three-dimensional cuticular structures can be modelled by gyroid structures with various filling fractions and lattice parameters. We give a brief discussion of the formation of cubic gyroid membranes from the smooth endoplasmic reticulum in the scale's cell, which dry and harden to leave the cuticular structure behind when the cell dies. The scales of C. rubi are a potentially attractive biotemplate for producing three-dimensional optical photonic crystals since for these scales the cuticle-filling fraction is nearly optimal for obtaining the largest photonic band gap in a gyroid structure. PMID:17567555

  9. Crystal structure of a soluble cleaved HIV-1 envelope trimer

    PubMed Central

    Julien, Jean-Philippe; Cupo, Albert; Sok, Devin; Stanfield, Robyn L.; Lyumkis, Dmitry; Deller, Marc C.; Klasse, Per-Johan; Burton, Dennis R.; Sanders, Rogier W.; Moore, John P.; Ward, Andrew B.; Wilson, Ian A.

    2013-01-01

    HIV-1 entry into CD4+ target cells is mediated by cleaved envelope glycoprotein (Env) trimers that have been challenging to characterize structurally. Here, we describe the crystal structure at 4.7 Å of an antigenically near-native, cleaved, stabilized, soluble Env trimer (termed BG505 SOSIP.664 gp140) in complex with a potent broadly neutralizing antibody, PGT122. The structure shows a pre-fusion state of gp41, the interaction between the component gp120 and gp41 subunits, and how a close association between the gp120 V1/V2/V3 loops stabilizes the trimer apex around the three-fold axis. The complete epitope of PGT122 on the trimer involves gp120 V1, V3 and several surrounding glycans. This trimer structure advances our understanding of how Env functions and is presented to the immune system, and provides a blueprint for structure-based vaccine design. PMID:24179159

  10. Crystal structure of a soluble cleaved HIV-1 envelope trimer.

    PubMed

    Julien, Jean-Philippe; Cupo, Albert; Sok, Devin; Stanfield, Robyn L; Lyumkis, Dmitry; Deller, Marc C; Klasse, Per-Johan; Burton, Dennis R; Sanders, Rogier W; Moore, John P; Ward, Andrew B; Wilson, Ian A

    2013-12-20

    HIV-1 entry into CD4(+) target cells is mediated by cleaved envelope glycoprotein (Env) trimers that have been challenging to characterize structurally. Here, we describe the crystal structure at 4.7 angstroms of a soluble, cleaved Env trimer that is stabilized and antigenically near-native (termed the BG505 SOSIP.664 gp140 trimer) in complex with a potent broadly neutralizing antibody, PGT122. The structure shows a prefusion state of gp41, the interaction between the component gp120 and gp41 subunits, and how a close association between the gp120 V1/V2/V3 loops stabilizes the trimer apex around the threefold axis. The complete epitope of PGT122 on the trimer involves gp120 V1, V3, and several surrounding glycans. This trimer structure advances our understanding of how Env functions and is presented to the immune system, and provides a blueprint for structure-based vaccine design. PMID:24179159

  11. Research of the cirrus structure with the polarization lidar: parameters of particle orientation in crystal clouds

    Microsoft Academic Search

    Gennadii G. Matvienko; Ignaty V. Samokhvalov; Bruno V. Kaul

    2004-01-01

    The particles of upper clouds are ice crystals with various sizes and shapes. Under certain conditions they can be oriented in space. This circumstance leads to the significant anisotropy of light in cirrus clouds that should be taken into account when solving problems of radiation propagation through the atmosphere. Acquiring the information on parameters of particle orientation in ensembles of

  12. Synthesis, crystal growth, structural, thermal, optical and mechanical properties of solution grown 4-methylpyridinium 4-hydroxybenzoate single crystal.

    PubMed

    Sudhahar, S; Krishna Kumar, M; Sornamurthy, B M; Mohan Kumar, R

    2014-01-24

    Organic nonlinear optical material, 4-methylpyridinium 4-hydroxybenzoate (4MPHB) was synthesized and single crystal was grown by slow evaporation solution growth method. Single crystal and powder X-ray diffraction analyses confirm the structure and crystalline perfection of 4MPHB crystal. Infrared, Raman and NMR spectroscopy techniques were used to elucidate the functional groups present in the compound. TG-DTA analysis was carried out in nitrogen atmosphere to study the decomposition stages, endothermic and exothermic reactions. UV-visible and Photoluminescence spectra were recorded for the grown crystal to estimate the transmittance and band gap energy respectively. Linear refractive index, birefringence, and SHG efficiency of the grown crystal were studied. Laser induced surface damage threshold and mechanical properties of grown crystal were studied to assess the suitability of the grown crystals for device applications. PMID:24184578

  13. Impact of Ice Ages on the genetic structure of trees and shrubs.

    PubMed

    Lascoux, Martin; Palmé, Anna E; Cheddadi, Rachid; Latta, Robert G

    2004-02-29

    Data on the genetic structure of tree and shrub populations on the continental scale have accumulated dramatically over the past decade. However, our ability to make inferences on the impact of the last ice age still depends crucially on the availability of informative palaeoecological data. This is well illustrated by the results from a recent project, during which new pollen fossil maps were established and the variation in chloroplast DNA was studied in 22 European species of trees and shrubs. Species exhibit very different levels of genetic variation between and within populations, and obviously went through very different histories after Ice Ages. However, when palaeoecological data are non-informative, inferences on past history are difficult to draw from entirely genetic data. On the other hand, as illustrated by a study in ponderosa pine, when we can infer the species' history with some certainty, coalescent simulations can be used and new hypotheses can be tested. PMID:15101576

  14. Impact of Ice Ages on the genetic structure of trees and shrubs.

    PubMed Central

    Lascoux, Martin; Palmé, Anna E; Cheddadi, Rachid; Latta, Robert G

    2004-01-01

    Data on the genetic structure of tree and shrub populations on the continental scale have accumulated dramatically over the past decade. However, our ability to make inferences on the impact of the last ice age still depends crucially on the availability of informative palaeoecological data. This is well illustrated by the results from a recent project, during which new pollen fossil maps were established and the variation in chloroplast DNA was studied in 22 European species of trees and shrubs. Species exhibit very different levels of genetic variation between and within populations, and obviously went through very different histories after Ice Ages. However, when palaeoecological data are non-informative, inferences on past history are difficult to draw from entirely genetic data. On the other hand, as illustrated by a study in ponderosa pine, when we can infer the species' history with some certainty, coalescent simulations can be used and new hypotheses can be tested. PMID:15101576

  15. Categorizing Ice Crystals Using Airborne APR-2 and HVPS Observations during GCPEx

    NASA Astrophysics Data System (ADS)

    Martinez, M., III; Bennartz, R.; Turk, F. J.; Tanelli, S.; Sy, O. O.; Bansemer, A.; Kuo, K. S.

    2014-12-01

    Current and planned millimeter-wave passive and active satellite sensors are proposed for future low Earth-orbiting satellite platforms. For accurate modeling and sensor simulation of ice clouds at these wavelengths, realistic particle shapes and size distributions (PSD) need to be used. During the Jan-Feb 2012 Global Precipitation Measurement (GPM) Cold Season Precipitation Experiment (GCPEx) near Toronto, Canada, the Jet Propulsion Laboratory (JPL) dual-frequency (Ku/Ka-band) Airborne Precipitation Radar (APR-2) flew onboard the NASA DC-8 aircraft. Coordinated flights were carried out with the Univ. of North Dakota Citation aircraft carrying the High Volume Precipitation Spectrometer (HVPS-3), to collect cloud PSD and particle imagery. Selected flights enabled collection of coincident sampling volumes from the APR-2 and the HVPS. This unique dataset enables the scattering properties of the frozen hydrometeors to be modeled using the HVPS-provided particle distributions, and compared with APR-2 observations. The wide variety of fractal-like particle shapes measured in the HVPS data were separated into size bins and presented as 2 dimensional histograms with bins defined by Aspect (As) and Area (Ar) ratio. Individual histograms were previously characterized by the mean As and Ar values, ignoring the preferential linear trend between As and Ar visible for data points within most particle sizes. To facilitate the scattering models, we attempted to partition particles by shape within four size-invariant As and Ar categories. The four unique PSD, created by particle shape segregation, were then used to forward model the Ku and Ka- band radar reflectivities to locate the particle characteristics that provided the best agreement with actual APR-2 observations. In future work, these PSD will be used for passive microwave satellite sensor simulations of cold season precipitation and compared to actual satellite observations.

  16. Crystal Structure of Uronate Dehydrogenase from Agrobacterium tumefaciens*

    PubMed Central

    Parkkinen, Tarja; Boer, Harry; Jänis, Janne; Andberg, Martina; Penttilä, Merja; Koivula, Anu; Rouvinen, Juha

    2011-01-01

    Uronate dehydrogenase from Agrobacterium tumefaciens (AtUdh) belongs to the short-chain dehydrogenase/reductase superfamily and catalyzes the oxidation of d-galacturonic acid and d-glucuronic acid with NAD+ as a cofactor. We have determined the crystal structures of an apo-form of AtUdh, a ternary form in complex with NADH and product (substrate-soaked structure), and an inactive Y136A mutant in complex with NAD+. The crystal structures suggest AtUdh to be a homohexamer, which has also been observed to be the major form in solution. The monomer contains a Rossmann fold, essential for nucleotide binding and a common feature of the short-chain dehydrogenase/reductase family enzymes. The ternary complex structure reveals a product, d-galactaro-1,5-lactone, which is bound above the nicotinamide ring. This product rearranges in solution to d-galactaro-1,4-lactone as verified by mass spectrometry analysis, which agrees with our previous NMR study. The crystal structure of the mutant with the catalytic residue Tyr-136 substituted with alanine shows changes in the position of Ile-74 and Ser-75. This probably altered the binding of the nicotinamide end of NAD+, which was not visible in the electron density map. The structures presented provide novel insights into cofactor and substrate binding and the reaction mechanism of AtUdh. This information can be applied to the design of efficient microbial conversion of d-galacturonic acid-based waste materials. PMID:21676870

  17. Physicochemical properties and plastic crystal structures of phosphonium fluorohydrogenate salts.

    PubMed

    Enomoto, Takeshi; Kanematsu, Shunsuke; Tsunashima, Katsuhiko; Matsumoto, Kazuhiko; Hagiwara, Rika

    2011-07-21

    Fluorohydrogenate salts of quaternary phosphonium cations with alkyl and methoxy groups (tetraethylphosphonium (P(2222)(+)), triethyl-n-pentylphosphonium (P(2225)(+)), triethyl-n-octylphosphonium (P(2228)(+)), and triethylmethoxymethylphosphonium (P(222(101))(+))) have been synthesized by the metatheses of anhydrous hydrogen fluoride and the corresponding phosphonium bromide or chloride precursors. The three salts with asymmetric cations, P(222m)(FH)(2.1)F (m = 5, 8, and 101), are room temperature ionic liquids (ILs) and are characterized by differential scanning calorimetry, density, viscosity, and conductivity measurements. Linear sweep voltammetry using a glassy carbon working electrode shows these phosphonium fluorohydrogenate ILs have wide electrochemical windows (>4.9 V) with the lowest viscosity and highest conductivity in the known phosphonium-based ILs. Thermogravimetry shows their thermal stabilities are also improved compared to previously reported alkylammonium cation-based fluorohydrogenate salts. Differential scanning calorimetry and X-ray diffraction revealed that tetraethylphosphonium fluorohydrogenate salt, P(2222)(FH)(2)F, exhibits two plastic crystal phases. The high temperature phase has a hexagonal lattice, which is the first example of a plastic crystal phase with an inverse nickel arsenide-type structure, and the low-temperature phase has an orthorhombic lattice. The high-temperature plastic crystal phase exhibits a conductivity of 5 mS cm(-1) at 50 °C, which is the highest value for the neat plastic crystals. PMID:21666902

  18. Crystal structure of the PB1 domain of NBR1.

    PubMed

    Müller, Simone; Kursula, Inari; Zou, Peijian; Wilmanns, Matthias

    2006-01-01

    The scaffold protein NBR1 is involved in signal transmission downstream of the serine/protein kinase from the giant muscle protein titin. Its N-terminal Phox and Bem1p (PB1) domain plays a critical role in mediating protein-protein interactions with both titin kinase and with another scaffold protein, p62. We have determined the crystal structure of the PB1 domain of NBR1 at 1.55A resolution. It reveals a type-A PB1 domain with two negatively charged residue clusters. We provide a structural perspective on the involvement of NBR1 in the titin kinase signalling pathway. PMID:16376336

  19. Surface-induced structures in nematic liquid crystal colloids.

    PubMed

    Chernyshuk, S B; Tovkach, O M; Lev, B I

    2014-08-01

    We predict theoretically the existence of a class of colloidal structures in nematic liquid crystal (NLC) cells, which are induced by surface patterns on the plates of the cell (like cells with UV-irradiated polyamide surfaces using micron sized masks in front of the cell). These bulk structures arise from nonuniform boundary conditions for the director distortions at the confining surfaces. In particular, we demonstrate that quadrupole spherical particles (like spheres with boojums or Saturn-ring director configurations) form a square lattice inside a planar NLC cell, which has checkerboard patterns on both its plates. PMID:25215675

  20. Crystal structure of catena-O , O ?-diethylphosphonoacetatotriphenyltin

    Microsoft Academic Search

    Seik Weng; V. G. Kumar Das

    1994-01-01

    Triphenyltin diethylphosphonoacetate, which crystallizes in the monoclinc space groupP21\\/c (a=15.154(4),b=9.159(3),c=17.685(4) Å, ß=91.410(8)°), adopts a polymeric structure in which planar triphenyltin cations (?C—Sn—C=357.3(6)°) are axially linked by the diethylphosphonoacetato anions (Sn-Oesteryl=2.129(3), Sn?Ophosphoryl=2.420(3) Å; O-Sn?O=171.9(1)° into chains that propagate by translations along theb-axis. The structure has been erfined toR=0.037 for 3384I=3s(I) reflections.

  1. The crystal structure of human GDP-L-fucose synthase.

    PubMed

    Zhou, Huan; Sun, Lihua; Li, Jian; Xu, Chunyan; Yu, Feng; Liu, Yahui; Ji, Chaoneng; He, Jianhua

    2013-09-01

    Human GDP-l-fucose synthase, also known as FX protein, synthesizes GDP-l-fucose from its substrate GDP-4-keto-6-deoxy-d-mannose. The reaction involves epimerization at both C-3 and C-5 followed by an NADPH-dependent reduction of the carbonyl at C-4. In this paper, the first crystal structure of human FX protein was determined at 2.37 Å resolution. The asymmetric unit of the crystal structure contains four molecules which form two homodimers. Each molecule consists of two domains, a Rossmann-fold NADPH-binding motif and a carboxyl terminal domain. Compared with the Escherichia coli GDP-l-fucose synthase, the overall structures of these two enzymes have four major differences. There are four loops in the structure of human FX protein corresponding to two ?-helices and two ?-sheets in that of the E. coli enzyme. Besides, there are seven different amino acid residues binding with NAPDH comparing human FX protein with that from E. coli. The structure of human FX reveals the key catalytic residues and could be useful for the design of drugs for the treatment of inflammation, auto-immune diseases, and possibly certain types of cancer. PMID:23774504

  2. Crystal structure of the gramicidin/potassium thiocyanate complex.

    PubMed

    Doyle, D A; Wallace, B A

    1997-03-14

    The hydrophobic channel-forming polypeptide gramicidin adopts a left-handed antiparallel double helix conformation with 6.4 residues per turn when in complex with monovalent cation salts in a methanol environment. The crystal structure of the gramicidin/potassium thiocyanate complex (a = 32.06 A, b = 51.80 A, and c = 31.04 A; space group P2(1)2(1)2(1)) has been solved to 2.5 A with an R-factor of 0.193. In the structure, binding sites for the cations are formed by the polypeptide backbone carbonyl groups tilting away from the helix axis toward the ions located in the central lumen. The polypeptide backbone conformations and the side-chain orientations in this potassium complex are significantly different from those in the previously solved gramicidin/caesium chloride crystal complex, due to the requirements for interactions with the smaller sized potassium cation. The locations and numbers of potassium binding sites also differ considerably from the locations and numbers of caesium binding sites in the other structure. Combining information from all the cation binding sites in the two gramicidin/ion complexes produces different views of the three-dimensional structures of a cation as it is transported along a transmembrane pore, and provides an experimental structural basis for modeling the dynamics of peptide-ion binding and ion transport. PMID:9086274

  3. Monomer structure of a hyperthermophilic ?-glucosidase mutant forming a dodecameric structure in the crystal form

    PubMed Central

    Nakabayashi, Makoto; Kataoka, Misumi; Watanabe, Masahiro; Ishikawa, Kazuhiko

    2014-01-01

    One of the ?-glucosidases from Pyrococcus furiosus (BGLPf) is found to be a hyperthermophilic tetrameric enzyme that can degrade cellooligosaccharides. Recently, the crystal structures of the tetrameric and dimeric forms were solved. Here, a new monomeric form of BGLPf was constructed by removing the C-terminal region of the enzyme and its crystal structure was solved at a resolution of 2.8?Å in space group P1. It was discovered that the mutant enzyme forms a unique dodecameric structure consisting of two hexameric rings in the asymmetric unit of the crystal. Under biological conditions, the mutant enzyme forms a monomer. This result helps explain how BGLPf has attained its oligomeric structure and thermostability. PMID:25005077

  4. Crystal structure of the Fe-member of usovite.

    PubMed

    Weil, Matthias

    2015-06-01

    Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetra-deca-fluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe(2+) cations replacing the Mg(2+) cations. The principal building units are distorted [CaF8] square-anti-prisms (point group symmetry 2), [FeF6] octa-hedra (point group symmetry -1) and [AlF6] octa-hedra that are condensed into undulating (2) ?[CaFeAl2F14](4-) layers parallel (100). The Ba(2+) cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310?(15)Fe0.690?(15)Al2F14 [model (I)] and Ba2CaFe0.90?(1)Al2F14 [model (II)]. PMID:26090139

  5. Crystal structure of the Fe-member of usovite

    PubMed Central

    Weil, Matthias

    2015-01-01

    Crystals of the title compound, with the idealized composition Ba2CaFeAl2F14, dibarium calcium iron(II) dialuminium tetra­deca­fluoride, were obtained serendipitously by reacting a mixture of the binary fluorides BaF2, CaF2 and AlF3 in a leaky steel reactor. The compound crystallizes in the usovite structure type (Ba2CaMgAl2F14), with Fe2+ cations replacing the Mg2+ cations. The principal building units are distorted [CaF8] square-anti­prisms (point group symmetry 2), [FeF6] octa­hedra (point group symmetry -1) and [AlF6] octa­hedra that are condensed into undulating 2 ?[CaFeAl2F14]4? layers parallel (100). The Ba2+ cations separate the layers and exhibit a coordination number of 12. Two crystal structure models with a different treatment of the disordered Fe site [mixed Fe/Ca occupation, model (I), versus underoccupation of Fe, model (II)], are discussed, leading to different refined formulae Ba2Ca1.310?(15)Fe0.690?(15)Al2F14 [model (I)] and Ba2CaFe0.90?(1)Al2F14 [model (II)].

  6. Multiple solvent crystal structures: probing binding sites, plasticity and hydration.

    PubMed

    Mattos, Carla; Bellamacina, Cornelia R; Peisach, Ezra; Pereira, Antonio; Vitkup, Dennis; Petsko, Gregory A; Ringe, Dagmar

    2006-04-14

    Multiple solvent crystal structures (MSCS) of porcine pancreatic elastase were used to map the binding surface the enzyme. Crystal structures of elastase in neat acetonitrile, 95% acetone, 55% dimethylformamide, 80% 5-hexene-1,2-diol, 80% isopropanol, 80% ethanol and 40% trifluoroethanol showed that the organic solvent molecules clustered in the active site, were found mostly unclustered in crystal contacts and in general did not bind elsewhere on the surface of elastase. Mixtures of 40% benzene or 40% cyclohexane in 50% isopropanol and 10% water showed no bound benzene or cyclohexane molecules, but did reveal bound isopropanol. The clusters of organic solvent probe molecules coincide with pockets occupied by known inhibitors. MSCS also reveal the areas of plasticity within the elastase binding site and allow for the visualization of a nearly complete first hydration shell. The pattern of organic solvent clusters determined by MSCS for elastase is consistent with patterns for hot spots in protein-ligand interactions determined from database analysis in general. The MSCS method allows probing of hot spots, plasticity and hydration simultaneously, providing a powerful complementary strategy to guide computational methods currently in development for binding site determination, ligand docking and design. PMID:16488429

  7. Surface Studies of Ice

    NASA Astrophysics Data System (ADS)

    Wang, Enge

    2014-03-01

    Despite ice being a ubiquitous and well-studied substance, it is surprising that some basic questions about its surface properties are still debated. Here computer simulations are used to study the unusual structure and dynamics of ice surface at atomic scale. An order parameter, which defines the ice surface energy, is identified for the first time. A classical electrostatic model proves useful to explain the physics inside. We predict that the proton order-disorder transition, which occurs in the bulk at ~ 72 K, will not occur at the surface at any temperature below surface melting. In addition, we find that the surface of crystalline ice exhibits a remarkable variance in vacancy formation energies that is more characteristic of an amorphous material. A fraction of surface molecules are bound by less than the strength of a single hydrogen bond, yet other sites are more strongly bound than those in the crystal interior. Vacancy energies are found to be as low as ~ 0.1eV at the surface, leading to a higher than expected concentration of vacancies at the external layer. Once a surface vacancy is formed, the energetic cost of forming neighbouring vacancies is greatly reduced, facilitating pits on the surface and other processes that may contribute to the phenomenon of pre-melting and quasi-liquid layer formation. Finally, we show that the distribution of local arrangement of dangling atoms, characterized by a surface proton order parameter, is also of crucial importance for the adsorption of water monomer on ice surface. The positive correlation of adsorption energy of water monomer with surface proton ordering suggests that the adsorption may prefer to firstly occur in the inhomogeneous surface, which sheds light on our understanding of the ice nucleation and growth as well as other physical/chemical reactivity in high altitude clouds. This work was supported by NSF and MOST of China.

  8. Crystal Structure of a Fructokinase Homolog from Halothermothrix orenii

    SciTech Connect

    Khiang, C.; Seetharaman, J; Kasprzak, J; Cherlyn, N; Patel, B; Love, C; Bujnicki, J; Sivaraman, J

    2010-01-01

    Fructokinase (FRK; EC 2.7.1.4) catalyzes the phosphorylation of D-fructose to D-fructose 6-phosphate (F6P). This irreversible and near rate-limiting step is a central and regulatory process in plants and bacteria, which channels fructose into a metabolically active state for glycolysis. Towards understanding the mechanism of FRK, here we report the crystal structure of a FRK homolog from a thermohalophilic bacterium Halothermothrix orenii (Hore{_}18220 in sequence databases). The structure of the Hore{_}18220 protein reveals a catalytic domain with a Rossmann-like fold and a b-sheet 'lid' for dimerization. Based on comparison of Hore{_}18220 to structures of related proteins, we propose its mechanism of action, in which the lid serves to regulate access to the substrate binding sites. Close relationship of Hore{_}18220 and plant FRK enzymes allows us to propose a model for the structure and function of FRKs.

  9. Crystal structure of homoserine O-acetyltransferase from Leptospira interrogans

    SciTech Connect

    Wang Mingzhu [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Graduate University of Chinese Academy of Sciences, 19 Yuquan Road, Shijingshan District, Beijing 100049 (China); Liu Lin; Wang Yanli; Wei Zhiyi; Zhang Ping; Li Yikun; Jiang Xiaohua [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xu Hang [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China)], E-mail: hxu@moon.ibp.ac.cn; Gong Weimin [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 15 Datun Road, Chaoyang District, Beijing 100101 (China); School of Life Sciences, IBP-USTC Joint Laboratory for Protein Sciences, University of Science and Technology of China, Hefei, Anhui 230026 (China)], E-mail: wgong@ibp.ac.cn

    2007-11-30

    Homoserine O-acetyltransferase (HTA, EC 2.3.1.31) initiates methionine biosynthesis pathway by catalyzing the transfer of acetyl group from acetyl-CoA to homoserine. This study reports the crystal structure of HTA from Leptospira interrogans determined at 2.2 A resolution using selenomethionyl single-wavelength anomalous diffraction method. HTA is modular and consists of two structurally distinct domains-a core {alpha}/{beta} domain containing the catalytic site and a helical bundle called the lid domain. Overall, the structure fold belongs to {alpha}/{beta} hydrolase superfamily with the characteristic 'catalytic triad' residues in the active site. Detailed structure analysis showed that the catalytic histidine and serine are both present in two conformations, which may be involved in the catalytic mechanism for acetyl transfer.

  10. Dipole Parallel Alignment in the Crystal Structure of a Polar Biphenyl: 4-Acetyl-4-Methoxybiphenyl (AMB)

    E-print Network

    Glaser, Rainer

    Dipole Parallel Alignment in the Crystal Structure of a Polar Biphenyl: 4-Acetyl-4-Methoxybiphenyl, and the crystals are noncentrosymmetric, space group Pna21. The crystal structure of AMB features parallel. The lattice architecture of AMB is compared to the motives realized in the only two other parallel

  11. Discovery of ordered and quasi-ordered photonic crystal structures in the scales of the

    E-print Network

    Discovery of ordered and quasi-ordered photonic crystal structures in the scales of the beetle in the yellow elytral bands comprise highly ordered 3D photonic crystal structures, whereas the scales crystals. References and links 1. J. D. Joannopoulos, S. G. Johnson, J. N. Winn, and R. D. Meade, Photonic

  12. PROTEIN STRUCTURE REPORT Crystal structure of the protease-resistant core

    E-print Network

    PROTEIN STRUCTURE REPORT Crystal structure of the protease-resistant core domain of Yersinia pestis; ACCEPTED March 28, 2005) Abstract Yersinia pestis, the causative agent of the plague, employs a type III that YopR may play a role in the regulation of type III secretion. Keywords: Yersinia pestis; plague; type

  13. Structural, mechanical, optical, dielectric and SHG studies of undoped and urea-doped ?-glycine crystals

    Microsoft Academic Search

    P. Selvarajan; J. Glorium Arulraj; S. Perumal

    2010-01-01

    Single crystals of undoped and urea-doped ?-glycine (gamma-glycine) were grown from aqueous solutions by slow evaporation technique. Morphological changes were noticed in ?-glycine crystals when urea was added as dopant. Single crystal X-ray diffraction (XRD) studies were carried out to find crystal structure and lattice parameters of the grown crystals. UV-Visible transmittance spectra were recorded for the samples to analyze

  14. On calculating the equilibrium structure of molecular crystals

    NASA Astrophysics Data System (ADS)

    Mattsson, Ann E.; Wixom, Ryan R.; Mattsson, Thomas R.

    2010-03-01

    The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  15. Pitfalls in the interpretation of structural changes in mutant proteins from crystal structures

    PubMed Central

    Pokkuluri, P. R.; Yang, X.; Londer, Y. Y.; Schiffer, M.

    2014-01-01

    PpcA is a small protein with 71 residues that contains three covalently bound hemes. The structures of single mutants at residue 58 have shown larger deviations in another part of the protein molecule than at the site of the mutation. Closer examination of the crystal packing has revealed the origin of this unexpected structural change. The site of mutation is within Van der Waals distance from another protein molecule related by a crystallographic twofold axis within the crystal. The structural changes occurred at or near the mutation site have led to a slight adjustment of the surface residues in contact. The observed deviations between the native and the mutant molecular structures are derived from the new crystal packing even though the two crystals are essentially isomorphous. Without careful consideration of the crystal lattice a non-expert looking at only the coordinates deposited in the Protein Data Bank could draw erroneous conclusion that mutation in one part of the molecule affected the structure of the protein in a distant part of the molecule. PMID:23099666

  16. Crystal Structure of Cruxrhodopsin-3 from Haloarcula vallismortis

    PubMed Central

    Chan, Siu Kit; Kitajima-Ihara, Tomomi; Fujii, Ryudoh; Gotoh, Toshiaki; Murakami, Midori; Ihara, Kunio; Kouyama, Tsutomu

    2014-01-01

    Cruxrhodopsin-3 (cR3), a retinylidene protein found in the claret membrane of Haloarcula vallismortis, functions as a light-driven proton pump. In this study, the membrane fusion method was applied to crystallize cR3 into a crystal belonging to space group P321. Diffraction data at 2.1 Å resolution show that cR3 forms a trimeric assembly with bacterioruberin bound to the crevice between neighboring subunits. Although the structure of the proton-release pathway is conserved among proton-pumping archaeal rhodopsins, cR3 possesses the following peculiar structural features: 1) The DE loop is long enough to interact with a neighboring subunit, strengthening the trimeric assembly; 2) Three positive charges are distributed at the cytoplasmic end of helix F, affecting the higher order structure of cR3; 3) The cytoplasmic vicinity of retinal is more rigid in cR3 than in bacteriorhodopsin, affecting the early reaction step in the proton-pumping cycle; 4) the cytoplasmic part of helix E is greatly bent, influencing the proton uptake process. Meanwhile, it was observed that the photobleaching of retinal, which scarcely occurred in the membrane state, became significant when the trimeric assembly of cR3 was dissociated into monomers in the presence of an excess amount of detergent. On the basis of these observations, we discuss structural factors affecting the photostabilities of ion-pumping rhodopsins. PMID:25268964

  17. Crystal Structure of the Japanese Encephalitis Virus Envelope Protein

    SciTech Connect

    Luca, Vincent C.; AbiMansour, Jad; Nelson, Christopher A.; Fremont, Daved H. (WU-MED)

    2012-03-13

    Japanese encephalitis virus (JEV) is the leading global cause of viral encephalitis. The JEV envelope protein (E) facilitates cellular attachment and membrane fusion and is the primary target of neutralizing antibodies. We have determined the 2.1-{angstrom} resolution crystal structure of the JEV E ectodomain refolded from bacterial inclusion bodies. The E protein possesses the three domains characteristic of flavivirus envelopes and epitope mapping of neutralizing antibodies onto the structure reveals determinants that correspond to the domain I lateral ridge, fusion loop, domain III lateral ridge, and domain I-II hinge. While monomeric in solution, JEV E assembles as an antiparallel dimer in the crystal lattice organized in a highly similar fashion as seen in cryo-electron microscopy models of mature flavivirus virions. The dimer interface, however, is remarkably small and lacks many of the domain II contacts observed in other flavivirus E homodimers. In addition, uniquely conserved histidines within the JEV serocomplex suggest that pH-mediated structural transitions may be aided by lateral interactions outside the dimer interface in the icosahedral virion. Our results suggest that variation in dimer structure and stability may significantly influence the assembly, receptor interaction, and uncoating of virions.

  18. Crystal structure of Cruxrhodopsin-3 from Haloarcula vallismortis.

    PubMed

    Chan, Siu Kit; Kitajima-Ihara, Tomomi; Fujii, Ryudoh; Gotoh, Toshiaki; Murakami, Midori; Ihara, Kunio; Kouyama, Tsutomu

    2014-01-01

    Cruxrhodopsin-3 (cR3), a retinylidene protein found in the claret membrane of Haloarcula vallismortis, functions as a light-driven proton pump. In this study, the membrane fusion method was applied to crystallize cR3 into a crystal belonging to space group P321. Diffraction data at 2.1 Å resolution show that cR3 forms a trimeric assembly with bacterioruberin bound to the crevice between neighboring subunits. Although the structure of the proton-release pathway is conserved among proton-pumping archaeal rhodopsins, cR3 possesses the following peculiar structural features: 1) The DE loop is long enough to interact with a neighboring subunit, strengthening the trimeric assembly; 2) Three positive charges are distributed at the cytoplasmic end of helix F, affecting the higher order structure of cR3; 3) The cytoplasmic vicinity of retinal is more rigid in cR3 than in bacteriorhodopsin, affecting the early reaction step in the proton-pumping cycle; 4) the cytoplasmic part of helix E is greatly bent, influencing the proton uptake process. Meanwhile, it was observed that the photobleaching of retinal, which scarcely occurred in the membrane state, became significant when the trimeric assembly of cR3 was dissociated into monomers in the presence of an excess amount of detergent. On the basis of these observations, we discuss structural factors affecting the photostabilities of ion-pumping rhodopsins. PMID:25268964

  19. Lithium-cation conductivity and crystal structure of lithium diphosphate

    SciTech Connect

    Voronin, V.I., E-mail: voronin@imp.uran.ru [Institute of Metal Physics Urals Branch RAS, S.Kovalevskoy Street 18, 620041 Ekaterinburg (Russian Federation); Sherstobitova, E.A. [Institute of Metal Physics Urals Branch RAS, S.Kovalevskoy Street 18, 620041 Ekaterinburg (Russian Federation); Blatov, V.A., E-mail: blatov@samsu.ru [Samara Center for Theoretical Materials Science (SCTMS), Samara State University, Ac.Pavlov Street 1, 443011 Samara (Russian Federation); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Shekhtman, G.Sh., E-mail: shekhtman@ihte.uran.ru [Institute of High Temperature Electrochemistry Urals Branch RAS, Akademicheskaya 20, 620990 Ekaterinburg (Russian Federation)

    2014-03-15

    The electrical conductivity of lithium diphosphate Li{sub 4}P{sub 2}O{sub 7} has been measured and jump-like increasing of ionic conductivity at 913 K has been found. The crystal structure of Li{sub 4}P{sub 2}O{sub 7} has been refined using high temperature neutron diffraction at 300–1050 K. At 913 K low temperature triclinic form of Li{sub 4}P{sub 2}O{sub 7} transforms into high temperature monoclinic one, space group P2{sub 1}/n, a=8.8261(4) Å, b=5.2028(4) Å, c=13.3119(2) Å, ?=104.372(6)°. The migration maps of Li{sup +} cations based on experimental data implemented into program package TOPOS have been explored. It was found that lithium cations in both low- and high temperature forms of Li{sub 4}P{sub 2}O{sub 7} migrate in three dimensions. Cross sections of the migrations channels extend as the temperature rises, but at the phase transition point have a sharp growth showing a strong “crystal structure – ion conductivity” correlation. -- Graphical abstract: Crystal structure of Li{sub 4}P{sub 2}O{sub 7} at 950 K. Red balls represent oxygen atoms; black lines show Li{sup +} ion migration channels in the layers perpendicular to [001] direction. Highlights: • Structure of Li{sub 4}P{sub 2}O{sub 7} has been refined using high temperature neutron diffraction. • At 913 K triclinic form of Li{sub 4}P{sub 2}O{sub 7} transforms into high temperature monoclinic one. • The migration maps of Li{sup +} implemented into program package TOPOS have been explored. • Cross sections of the migrations channels at the phase transition have a sharp growth.

  20. Onset and end of the summer melt season over sea ice: thermal structure and surface energy perspective from SHEBA

    Microsoft Academic Search

    P. Ola G. Persson

    2011-01-01

    Various measurements from the Surface Heat Flux of the Arctic Ocean (SHEBA) experiment have been combined to study structures and processes producing the onset and end of summer melt over Arctic sea ice. The analysis links the surface energy budget to free-troposphere synoptic variables, clouds, precipitation, and in-ice temperatures. The key results are (1) SHEBA melt-season transitions are associated with

  1. Experimental investigation on low-temperature fatigue crack propagation in offshore structural steel A131 under random sea ice loading

    Microsoft Academic Search

    Duan Meng-Lan

    1996-01-01

    An apparatus of low-temperature controlling for fatigue experiments and its crack measuring system were developed and used for offshore structural steel A131 under conditions of both low temperature and random sea ice. The experimental procedures and data processing were described, and a universal random data processing software for FCP under spectrum loading was written. Many specific features of random ice-induced

  2. Crystal structure of the BIR1 domain of XIAP In two crystal forms

    PubMed Central

    Lin, Su-Chang; Huang, Yihua; Lo, Yu-Chih; Lu, Miao; Wu, Hao

    2007-01-01

    X-linked inhibitor of apoptosis (XIAP) is a potent negative regulator of apoptosis. It also plays a role in BMP signaling, TGF-? signaling, and copper homeostasis. Previous structural studies have shown that the BIR2 and BIR3 domains of XIAP interact with the IAP-binding-motifs (IBM) in several apoptosis proteins such as Smac and caspase-9 via the conserved IBM-binding groove. Here, we report the crystal structure in two crystal forms of the BIR1 domain of XIAP, which does not possess this IBM-binding groove and cannot interact with Smac or caspase-9. Instead, the BIR1 domain forms a conserved dimer through the region corresponding to the IBM-binding groove. Structural and sequence analyses suggest that this dimerization of BIR1 in XIAP may be conserved in other IAP family members such as cIAP1 and cIAP2 and may be important for the action of XIAP in TGF? and BMP signaling and the action of cIAP1 and cIAP2 in TNF receptor signaling. PMID:17698078

  3. Crystal structure and characterization of a novel organic crystal: 4-Dimethylaminobenzophenone

    SciTech Connect

    Anandha babu, G. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603110 (India); Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603110 (India); Ravikumar, K.; Sridhar, B. [X-Ray Division, Indian Institute of Chemical Technology, Hyderabad 500007 (India)

    2009-06-03

    Single crystals of a novel organic material, dimethylaminobenzophenone were grown from aqueous solution employing the technique of controlled evaporation. Dimethylaminobenzophenone belongs to the monoclinic system, with a = 12.5755(7) A, b = 7.9749(4) A, c = 13.0946(7) A, {alpha} = 90{sup o}, {beta} = 111.6380(10){sup o} and {gamma} = 90{sup o}. Fourier transform infrared study has been performed to identify the functional groups. The transmittance of dimethylaminobenzophenone has been used to calculate the refractive index n; the extinction coefficient K and both the real {epsilon}{sub r} and imaginary {epsilon}{sub i} components of the dielectric constant as functions of photon energy. The optical band gap of dimethylaminobenzophenone is 2.9 eV. The structural prefection of the grown crystals has been analyzed by high-resolution X-ray diffraction rocking curve measurements. Thermo gravimetric analysis and differential thermal analysis have also been carried out, and the thermal behavior of dimethylaminobenzophenone crystal has been studied. The dielectric properties and mechanical properties have been investigated.

  4. Structure, Hydrodynamics, and Phase Transition of Freely Suspended Liquid Crystals

    NASA Technical Reports Server (NTRS)

    Clark, Noel A.

    2000-01-01

    Smectic liquid crystals are phases of rod shaped molecules organized into one dimensionally (1D) periodic arrays of layers, each layer being between one and two molecular lengths thick. In the least ordered smectic phases, the smectics A and C, each layer is a two dimensional (2D) liquid. Additionally there are a variety of more ordered smectic phases having hexatic short range translational order or 2D crystalline quasi long range translational order within the layers. The inherent fluid-layer structure and low vapor pressure of smectic liquid crystals enable the long term stabilization of freely suspended, single component, layered fluid films as thin as 30A, a single molecular layer. The layering forces the films to be an integral number of smectic layers thick, quantizing their thickness in layer units and forcing a film of a particular number of layers to be physically homogeneous with respect to its layer structure over its entire area. Optical reflectivity enables the precise determination of the number of layers. These ultrathin freely suspended liquid crystal films are structures of fundamental interest in condensed matter and fluid physics. They are the thinnest known stable condensed phase fluid structures and have the largest surface-to-volume ratio of any stable fluid preparation, making them ideal for the study of the effects of reduced dimensionality on phase behavior and on fluctuation and interface phenomena. Their low vapor pressure and quantized thickness enable the effective use of microgravity to extend the study of basic capillary phenomena to ultrathin fluid films. Freely suspended films have been a wellspring of new liquid crystal physics. They have been used to provide unique experimental conditions for the study of condensed phase transitions in two dimensions. They are the only system in which the hexatic has been unambiguously identified as a phase of matter, and the only physical system in which fluctuations of a 2D XY system and Kosterlitz Thouless phase transition has been observed and 2D XY quasi long range order verified. Smectic films have enabled the precise determination of smectic layer electron density and positional fluctuation profile and have been used to show that the interlayer interactions in anti-ferroelectric tilted smectics do not extend significantly beyond nearest neighbors. The interactions which are operative in liquid crystals are generally weak in comparison to those in crystalline phases, leading to the facile manipulation of the order in liquid crystals by external agents such as applied fields and surfaces. Effects arising from weak ordering are significantly enhanced in ultrathin free films and filaments wherein the intermolecular coupling is effectively reduced by loss of neighbors. Over the past four years this research, which we now detail, has produced a host of exciting new discoveries and unexpected results, maintaining the position of the study of freely suspended liquid crystal structures as one of most exciting and fruitful areas of complex fluid physics. In addition, several potentially interesting microgravity free film experiments have been identified.

  5. Differences between the bacterial community structures of first- and multi-year Arctic sea ice in the Lincoln Sea.

    NASA Astrophysics Data System (ADS)

    Hatam, I.; Beckers, J. F.; Haas, C.; Lanoil, B. D.

    2014-12-01

    The Arctic sea ice composition is shifting from predominantly thick perennial ice (multiyear ice -MYI) to thinner, seasonal ice (first year ice -FYI). The effects of the shift on the Arctic ecosystem and macro-organisms of the Arctic Ocean have been the focus of many studies and have also been extensively debated in the public domain. The effect of this shift on the microbial constituents of the Arctic sea ice has been grossly understudied, although it is a vast habitat for a microbial community that plays a key role in the biogeochemical cycles and energy flux of the Arctic Ocean. MYI and FYI differ in many chemical and physical attributes (e.g. bulk salinity, brine volume, thickness and age), therefore comparing and contrasting the structure and composition of microbial communities from both ice types will be crucial to our understanding of the challenges that the Arctic Ocean ecosystem faces as MYI cover continues to decline. Here, we contend that due to the differences in abiotic conditions, differences in bacterial community structure will be greater between samples from different ice types than within samples from the same ice type. We also argue that since FYI is younger, its community structure will be closer to that of the surface sea water (SW). To test this hypotheses, we extracted DNA and used high throughput sequencing to sequence V1-V3 regions of the bacterial 16s rRNA gene from 10 sea ice samples (5 for each ice type) and 4 surface sea water (SW) collected off the shore of Northern Ellesmere Island, NU, CAN, during the month of May from 2010-2012. Our results showed that observed richness was higher in FYI than MYI. FYI and MYI shared 26% and 36% of their observed richness respectively. While FYI shared 23% of its observed richness with SW, MYI only shared 17%. Both ice types showed similar levels of endemism (61% of the observed richness). This high level of endemism results in the grouping of microbial communities from MYI, FYI, and SW to three distinct groups when looking at membership (jclass dissimilarity index, tested by AMOVA). However, when looking at composition (?YC dissimilarity index) while communities from MYI and SW samples still clustered as two distinct groups, communities from FYI samples show no significant clustering (tested by AMOVA).

  6. The optical Tamm states in a photonic-crystal Structure based on the cholesteric liquid crystal

    E-print Network

    Vetrov, Stepan Ya; Timofeev, Ivan V

    2015-01-01

    We investigate the localized surface modes in a structure consisting of the cholesteric liquid crystal layer, a phase plate, and a metal layer. These modes are analogous to the optical Tamm states. The anisotropy of transmission of light propagating the forward and backward directions is established. It is demonstrated that the transmission spectrum can be controlled by external fields acting on the cholesteric and by varying the plane of polarization of the incident light. [The text is presented both in English (pp 1-10) and in Russian (pp 11-20)

  7. Ab initio simulation of the ice II structure A. D. Fortes,a)

    E-print Network

    Vocadlo, Lidunka

    . Vocadlo Research School of Geological and Geophysical Sciences, Birkbeck College and University College have carried out ab initio simulations on the high-pressure polymorph of solid water, ice II, a phase of ice II, but ice II cannot be superheated above the II­III transition line.1 Ice II is unique among

  8. Dynamics enhanced by HCl doping triggers full Pauling entropy release at the ice XII-XIV transition.

    PubMed

    Köster, K W; Fuentes-Landete, V; Raidt, A; Seidl, M; Gainaru, C; Loerting, T; Böhmer, R

    2015-01-01

    The pressure-temperature phase diagram of ice displays a perplexing variety of structurally distinct phases. In the century-long history of scientific research on ice, the proton-ordered ice phases numbered XIII through XV were discovered only recently. Despite considerable effort, none of the transitions leading from the low-temperature ordered ices VIII, IX, XI, XIII, XIV and XV to their high-temperature disordered counterparts were experimentally found to display the full Pauling entropy. Here we report calorimetric measurements on suitably high-pressure-treated, hydrogen chloride-doped ice XIV that demonstrate just this at the transition to ice XII. Dielectric spectroscopy on undoped and on variously doped ice XII crystals reveals that addition of hydrogen chloride, the agent triggering complete proton order in ice XIV, enhances the precursor dynamics strongest. These discoveries provide new insights into the puzzling observation that different dopants trigger the formation of different proton-ordered ice phases. PMID:26076946

  9. Dynamics enhanced by HCl doping triggers full Pauling entropy release at the ice XII–XIV transition

    PubMed Central

    Köster, K. W.; Fuentes-Landete, V.; Raidt, A.; Seidl, M.; Gainaru, C.; Loerting, T.; Böhmer, R.

    2015-01-01

    The pressure–temperature phase diagram of ice displays a perplexing variety of structurally distinct phases. In the century-long history of scientific research on ice, the proton-ordered ice phases numbered XIII through XV were discovered only recently. Despite considerable effort, none of the transitions leading from the low-temperature ordered ices VIII, IX, XI, XIII, XIV and XV to their high-temperature disordered counterparts were experimentally found to display the full Pauling entropy. Here we report calorimetric measurements on suitably high-pressure-treated, hydrogen chloride-doped ice XIV that demonstrate just this at the transition to ice XII. Dielectric spectroscopy on undoped and on variously doped ice XII crystals reveals that addition of hydrogen chloride, the agent triggering complete proton order in ice XIV, enhances the precursor dynamics strongest. These discoveries provide new insights into the puzzling observation that different dopants trigger the formation of different proton-ordered ice phases. PMID:26076946

  10. Crystal structure and phase transitions in Sr3WO6.

    PubMed

    King, Graham; Abakumov, Artem M; Hadermann, J; Alekseeva, Anastasiya M; Rozova, Marina G; Perkisas, Tyche; Woodward, Patrick M; Van Tendeloo, Gustaaf; Antipov, Evgeny V

    2010-07-01

    The crystal structures of the beta and gamma polymorphs of Sr(3)WO(6) and the gamma<-->beta phase transition have been investigated using electron diffraction, synchrotron X-ray powder diffraction, and neutron powder diffraction. The gamma-Sr(3)WO(6) polymorph is stable above T(c) approximately 470 K and adopts a monoclinically distorted double perovskite A(2)BB'O(6) = Sr(2)SrWO(6) structure (space group Cc, a = 10.2363(1)A, b = 17.9007(1)A, c = 11.9717(1)A, beta = 125.585(1)(o) at T = 1373 K, Z = 12, corresponding to a = a(p) + 1/2b(p) - 1/2c(p), b = 3/2b(p) + 3/2c(p), c = -b(p) + c(p), a(p),b(p), c(p), lattice vectors of the parent Fm3m double perovskite structure). Upon cooling it undergoes a continuous phase transition into the triclinically distorted beta-Sr(3)WO(6) phase (space group C1, a = 10.09497(3)A, b = 17.64748(5)A, c = 11.81400(3)A, alpha = 89.5470(2)(o), beta = 125.4529(2)(o), gamma = 90.2889(2)(o) at T = 300 K). Both crystal structures of Sr(3)WO(6) belong to a family of double perovskites with broken corner sharing connectivity of the octahedral framework. A remarkable feature of the gamma-Sr(3)WO(6) structure is a non-cooperative rotation of the WO(6) octahedra. One third of the WO(6) octahedra are rotated by approximately 45 degrees about either the b(p) or the c(p) axis of the parent double perovskite structure. As a result, the WO(6) octahedra do not share corners but instead share edges with the coordination polyhedra of the Sr cations at the B positions increasing their coordination number from 6 to 7 or 8. The crystal structure of the beta-phase is very close to the structure of the gamma-phase; decreasing symmetry upon the gamma-->beta transformation occurs because of unequal octahedral rotation angles about the b(p) and c(p) axes and increasing distortions of the WO(6) octahedra. PMID:20527961

  11. Effect of Plastic Deformation on the Crystal Structure and Crystallization Activation Energy of Ni-W-P Alloy Coating

    NASA Astrophysics Data System (ADS)

    Wang, Yuehua; Yu, Meiqi; Qiao, Qi; You, Fei; Li, Cailing; Xu, Zhefeng; Matsugi, Kazuhiro; Yu, Jinku

    2015-05-01

    Jet electrodeposition method was used to prepare Ni-W-P amorphous alloy coating and effects of plastic deformation on the crystal structure and crystallization kinetics were investigated. Based on the results of differential scanning calorimeter, x-ray diffractometer and transmission electron microscope, it can be seen that when the plastic deformation is up to 20%, the Ni-W-P amorphous alloy coating begins to crystallize. An increase of plastic deformation will lead to a decrease of crystallization temperature as well as a decrease of crystallization activation energy calculated by Kissinger equation. The effective activation energy is reduced from 268.63 kJ/mol in the as-deposited state to 246.63 kJ/mol in the cold deformation up to 40%. Analyses were presented to discuss the possible mechanism for the effect of plastic deformation on the crystallization kinetics of the Ni-W-P amorphous alloy coatings.

  12. Polarimetric signatures of sea ice. 1: Theoretical model

    NASA Technical Reports Server (NTRS)

    Nghiem, S. V.; Kwok, R.; Yueh, S. H.; Drinkwater, M. R.

    1995-01-01

    Physical, structral, and electromagnetic properties and interrelating processes in sea ice are used to develop a composite model for polarimetric backscattering signatures of sea ice. Physical properties of sea ice constituents such as ice, brine, air, and salt are presented in terms of their effects on electromagnetic wave interactions. Sea ice structure and geometry of scatterers are related to wave propagation, attenuation, and scattering. Temperature and salinity, which are determining factors for the thermodynamic phase distribution in sea ice, are consistently used to derive both effective permittivities and polarimetric scattering coefficients. Polarmetric signatures of sea ice depend on crystal sizes and brine volumes, which are affected by ice growth rates. Desalination by brine expulsion, drainage, or other mechanisms modifies wave penetration and scattering. Sea ice signatures are further complicated by surface conditions such as rough interfaces, hummocks, snow cover, brine skim, or slush layer. Based on the same set of geophysical parameters characterizing sea ice, a composite model is developed to calculate effective permittivities and backscattering covariance matrices at microwave frequencies to interpretation of sea ice polarimetric signatures.

  13. Low Temperature Crystal Structure and Magnetic Properties of RAl2

    SciTech Connect

    Pathak, Arjun K. [Ames Laboratory; Paudyal, Durga [Ames Laboratory; Gschneidner, Karl A. [Ames Laboratory; Pecharsky, Vitalij K. [Ames Laboratory

    2014-01-08

    Low temperature crystal structure and magnetic properties of RAl2 (R?=?Pr and Nd) have been studied using temperature dependent powder x-ray diffraction, magnetization, and heat capacity measurements. Unlike PrAl2, NdAl2 retains cubic MgCu2-type structure from room temperature down to 5?K, which is also confirmed from first principles electronic structure calculations. The magnetization measurements show both PrAl2 and NdAl2 order ferromagnetically at TC?=?32?K and 77?K, respectively. However, the magnetization measurements show the former is a hard ferromagnet compared to the latter which is a soft ferromagnetic material. The magnetic entropy change obtained from heat capacity measurements at ?H?=?30 kOe for PrAl2 and NdAl2 are 3.15?J?mol?1 K?1 and 1.18?J?mol?1 K?1, respectively.

  14. Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1.

    PubMed

    Chrencik, Jill E; Roth, Christopher B; Terakado, Masahiko; Kurata, Haruto; Omi, Rie; Kihara, Yasuyuki; Warshaviak, Dora; Nakade, Shinji; Asmar-Rovira, Guillermo; Mileni, Mauro; Mizuno, Hirotaka; Griffith, Mark T; Rodgers, Caroline; Han, Gye Won; Velasquez, Jeffrey; Chun, Jerold; Stevens, Raymond C; Hanson, Michael A

    2015-06-18

    Lipid biology continues to emerge as an area of significant therapeutic interest, particularly as the result of an enhanced understanding of the wealth of signaling molecules with diverse physiological properties. This growth in knowledge is epitomized by lysophosphatidic acid (LPA), which functions through interactions with at least six cognate G protein-coupled receptors. Herein, we present three crystal structures of LPA1 in complex with antagonist tool compounds selected and designed through structural and stability analyses. Structural analysis combined with molecular dynamics identified a basis for ligand access to the LPA1 binding pocket from the extracellular space contrasting with the proposed access for the sphingosine 1-phosphate receptor. Characteristics of the LPA1 binding pocket raise the possibility of promiscuous ligand recognition of phosphorylated endocannabinoids. Cell-based assays confirmed this hypothesis, linking the distinct receptor systems through metabolically related ligands with potential functional and therapeutic implications for treatment of disease. PMID:26091040

  15. Modulated structures of flexoelectric origin in nematic liquid crystals.

    PubMed

    Barbero, G; Lelidis, I

    2003-06-01

    A structural instability of flexoelectric origin is predicted in a homeotropic cell, of insulating nematic liquid crystal, by the action of an electric field applied in the direction of the initially nonperturbed nematic director. The instability gives rise to a two-dimensional periodic structure. The critical field to observe the predicted modulated structure as well as the wavelength at the threshold are evaluated. Both vary as the inverse square root of the cell thickness. The role of the dielectric anisotropy on the phenomenon is investigated. Our analysis is performed in the limit of weak anchoring energy strength, where the extrapolation length is large with respect to the thickness of the nematic sample. PMID:16241245

  16. Magnetic resonance diffusion and relaxation characterization of water in the unfrozen vein network in polycrystalline ice and its response to microbial metabolic products

    NASA Astrophysics Data System (ADS)

    Brown, Jennifer R.; Brox, Timothy I.; Vogt, Sarah J.; Seymour, Joseph D.; Skidmore, Mark L.; Codd, Sarah L.

    2012-12-01

    Polycrystalline ice, as found in glaciers and the ice sheets of Antarctica, is a low porosity porous media consisting of a complicated and dynamic pore structure of liquid-filled intercrystalline veins within a solid ice matrix. In this work, Nuclear Magnetic Resonance measurements of relaxation rates and molecular diffusion, useful for probing pore structure and transport dynamics in porous systems, were used to physically characterize the unfrozen vein network structure in ice and its response to the presence of metabolic products produced by V3519-10, a cold tolerant microorganism isolated from the Vostok ice core. Recent research has found microorganisms that can remain viable and even metabolically active within icy environments at sub-zero temperatures. One potential mechanism of survival for V3519-10 is secretion of an extracellular ice binding protein that binds to the prism face of ice crystals and inhibits ice recrystallization, a coarsening process resulting in crystal growth with ice aging. Understanding the impact of ice binding activity on the bulk vein network structure in ice is important to modeling of frozen geophysical systems and in development of ice interacting proteins for biotechnology applications, such as cryopreservation of cell lines, and manufacturing processes in food sciences. Here, we present the first observations of recrystallization inhibition in low porosity ice containing V3519-10 extracellular protein extract as measured with Nuclear Magnetic Resonance and Magnetic Resonance Imaging.

  17. Crystal structure of deglycosylated human IgG4-Fc

    PubMed Central

    Davies, Anna M.; Jefferis, Roy; Sutton, Brian J.

    2014-01-01

    The Fc region of IgG antibodies, important for effector functions such as antibody-dependent cell-mediated cytotoxicity, antibody-dependent cellular phagocytosis and complement activation, contains an oligosaccharide moiety covalently attached to each CH2 domain. The oligosaccharide not only orients the CH2 domains but plays an important role in influencing IgG effector function, and engineering the IgG-Fc oligosaccharide moiety is an important aspect in the design of therapeutic monoclonal IgG antibodies. Recently we reported the crystal structure of glycosylated IgG4-Fc, revealing structural features that could explain the anti-inflammatory biological properties of IgG4 compared with IgG1. We now report the crystal structure of enzymatically deglycosylated IgG4-Fc, derived from human serum, at 2.7 ? resolution. Intermolecular CH2-CH2 domain interactions partially bury the CH2 domain surface that would otherwise be exposed by the absence of oligosaccharide, and two Fc molecules are interlocked in a symmetric, open conformation. The conformation of the CH2 domain DE loop, to which oligosaccharide is attached, is altered in the absence of carbohydrate. Furthermore, the CH2 domain FG loop, important for Fc? receptor and C1q binding, adopts two different conformations. One loop conformation is unique to IgG4 and would disrupt binding, consistent with IgG4's anti-inflammatory properties. The second is similar to the conserved conformation found in IgG1, suggesting that in contrast to IgG1, the IgG4 CH2 FG loop is dynamic. Finally, crystal packing reveals a hexameric arrangement of IgG4-Fc molecules, providing further clues about the interaction between C1q and IgG. PMID:24956411

  18. Crystal structure of methionine aminopeptidase from hyperthermophile, Pyrococcus furiosus.

    PubMed

    Tahirov, T H; Oki, H; Tsukihara, T; Ogasahara, K; Yutani, K; Ogata, K; Izu, Y; Tsunasawa, S; Kato, I

    1998-11-20

    The structure of methionine aminopeptidase from hyperthermophile Pyrococcus furiosus (PfMAP) with an optimal growth temperature of 100 degreesC was determined by the multiple isomorphous replacement method and refined in three different crystal forms, one monoclinic and two hexagonal, at resolutions of 2.8, 2.9, and 3.5 A. The resolution of the monoclinic crystal form was extended to 1.75 A by water-mediated transformation to a low-humidity form, and the obtained diffraction data used for high-resolution structure refinement. This is the first description of a eukaryotic type methionine aminopeptidase structure. The PfMAP molecule is composed of two domains, a catalytic domain and an insertion domain, connected via two antiparallel beta-strands. The catalytic domain, which possesses an internal 2-fold symmetry and contains two cobalt ions in the active site, resembles the structure of a prokaryotic type MAP from Escherichia coli (EcMAP), while the structure of the insertion domain containing three helices has a novel fold and accounts for a major difference between the eukaryotic and prokaryotic types of methionine aminopeptidase. Analysis of the PfMAP structure in comparison with EcMAP and other mesophile proteins reveals several factors which may contribute to the hyperthermostability of PfMAP: (1) a significantly high number of hydrogen bonds and ion-pairs between side-chains of oppositely charged residues involved in the stabilization of helices; (2) an increased number of hydrogen bonds between the positively charged side-chain and neutral oxygen; (3) a larger number of buried water molecules involved in crosslinking the backbone atoms of sequentially separate segments; (4) stabilization of two antiparallel beta-strands connecting the two domains of the molecule by proline residues; (5) shortening of N and C-terminal tails and stabilization of the loop c3E by deletion of three residues. PMID:9811545

  19. Refinement of the crystal structure of lithium-bearing uvite

    SciTech Connect

    Rozhdestvenskaya, I. V., E-mail: ivrozhdestvenska@mail.ru; Frank-Kamenetskaya, O. V. [St. Petersburg State University, Department of Crystallography (Russian Federation); Kuznetsova, L. G. [Russian Academy of Sciences, Vinogradov Institute of Geochemistry, Siberian Division (Russian Federation); Bannova, I. I.; Bronzova, Yu. M. [St. Petersburg State University, Department of Crystallography (Russian Federation)

    2007-03-15

    The crystal structure of a natural calcium tourmaline, i.e., uvite with a high lithium content (0.51 au per formula (aupf) at the Y site, is refined to R = 0.019, R{sub w} = 0.020, and S = 1.11. It is shown that, in nature, there exist uvites in which the charge balance in the case where the Z site is occupied by trivalent cations is provided by the replacement of part of the divalent magnesium cations at the Y site by univalent cations, divalent calcium cations at the X site by sodium cations, and univalent anions at the W site by oxygen anions. The W site is found to be split into two sites, namely, the W1 and W11 sites (the W1-W11 distance is 0.14 A), which are partially occupied by the fluorine and oxygen anions, respectively. An analysis of the results obtained in this study and the data available in the literature on the crystal structure of uvites allows the conclusion that uvite can be considered a superspecies and that the nomenclature of this mineral group needs refinement with the use of structural data.

  20. Crystal Structure of the Monomeric Porin OmpG

    SciTech Connect

    Subbarao,G.; van den Berg, B.

    2006-01-01

    The outer membrane (OM) of Gram-negative bacteria contains a large number of channel proteins that mediate the uptake of ions and nutrients necessary for growth and functioning of the cell. An important group of OM channel proteins are the porins, which mediate the non-specific, diffusion-based passage of small (<600 Da) polar molecules. All porins of Gram-negative bacteria that have been crystallized to date form stable trimers, with each monomer composed of a 16-stranded {beta}-barrel with a relatively narrow central pore. In contrast, the OmpG porin is unique, as it appears to function as a monomer. We have determined the X-ray crystal structure of OmpG from Escherichia coli to a resolution of 2.3 Angstroms. The structure shows a 14-stranded {beta}{beta}-barrel with a relatively simple architecture. Due to the absence of loops that fold back into the channel, OmpG has a large ({approx}13 Angstroms) central pore that is considerably wider than those of other E. coli porins, and very similar in size to that of the toxin a-hemolysin. The architecture of the channel, together with previous biochemical and other data, suggests that OmpG may form a non-specific channel for the transport of larger oligosaccharides. The structure of OmpG provides the starting point for engineering studies aiming to generate selective channels and for the development of biosensors.