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Sample records for ice crystal structure

  1. Structure of ice crystallized from supercooled water

    PubMed Central

    Malkin, Tamsin L.; Murray, Benjamin J.; Brukhno, Andrey V.; Anwar, Jamshed; Salzmann, Christoph G.

    2012-01-01

    The freezing of water to ice is fundamentally important to fields as diverse as cloud formation to cryopreservation. At ambient conditions, ice is considered to exist in two crystalline forms: stable hexagonal ice and metastable cubic ice. Using X-ray diffraction data and Monte Carlo simulations, we show that ice that crystallizes homogeneously 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. Stacking disorder and stacking faults have been reported earlier for metastable ice I, but only for ice crystallizing in mesopores and in samples recrystallized from high-pressure ice phases rather than in water droplets. 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. These findings highlight the need to reevaluate the physical and thermodynamic properties of this metastable ice as a function of the nature and extent of stacking disorder using well-characterized samples. PMID:22232652

  2. The crystal structure of ice under mesospheric conditions

    NASA Astrophysics Data System (ADS)

    Murray, Benjamin J.; Malkin, Tamsin L.; Salzmann, Christoph G.

    2015-05-01

    Ice clouds form in the summer high latitude mesopause region, which is the coldest part of the Earth's atmosphere. At these very low temperatures (<150 K) ice can exist in metastable forms, but the nature of these ices remains poorly understood. In this paper we show that ice which is grown at mesospherically relevant temperatures does not have a structure corresponding to the well-known hexagonal form or the metastable cubic form. Instead, the ice which forms under mesospheric conditions is a material in which cubic and hexagonal sequences of ice are randomly arranged to produce stacking disordered ice (ice Isd). The structure of this ice is in the trigonal crystal system, rather than the cubic or hexagonal systems, and is expected to produce crystals with aspect ratios consistent with lidar observations.

  3. Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

    PubMed

    Hudait, Arpa; Molinero, Valeria

    2014-06-01

    Atmospheric aerosols have a strong influence on Earth's climate. Elucidating the physical state and internal structure of atmospheric aqueous aerosols is essential to predict their gas and water uptake, and the locus and rate of atmospherically important heterogeneous reactions. Ultrafine aerosols with sizes between 3 and 15 nm have been detected in large numbers in the troposphere and tropopause. Nanoscopic aerosols arising from bubble bursting of natural and artificial seawater have been identified in laboratory and field experiments. The internal structure and phase state of these aerosols, however, cannot yet be determined in experiments. Here we use molecular simulations to investigate the phase behavior and internal structure of liquid, vitrified, and crystallized water-salt ultrafine aerosols with radii from 2.5 to 9.5 nm and with up to 10% moles of ions. We find that both ice crystallization and vitrification of the nanodroplets lead to demixing of pure water from the solutions. Vitrification of aqueous nanodroplets yields nanodomains of pure low-density amorphous ice in coexistence with vitrified solute rich aqueous glass. The melting temperature of ice in the aerosols decreases monotonically with an increase of solute fraction and decrease of radius. The simulations reveal that nucleation of ice occurs homogeneously at the subsurface of the water-salt nanoparticles. Subsequent ice growth yields phase-segregated, internally mixed, aerosols with two phases in equilibrium: a concentrated water-salt amorphous mixture and a spherical cap-like ice nanophase. The surface of the crystallized aerosols is heterogeneous, with ice and solution exposed to the vapor. Free energy calculations indicate that as the concentration of salt in the particles, the advance of the crystallization, or the size of the particles increase, the stability of the spherical cap structure increases with respect to the alternative structure in which a core of ice is fully surrounded by solution. We predict that micrometer-sized particles and nanoparticles have the same equilibrium internal structure. The variation of liquid-vapor surface tension with solute concentration is a key factor in determining whether a solution-embedded ice core or vapor-exposed ice cap is the equilibrium structure of the aerosols. In agreement with experiments, we predict that the structure of mixed-phase HNO3-water particles, representative of polar stratospheric clouds, consists of an ice core surrounded by freeze-concentrated solution. The results of this work are important to determine the phase state and internal structure of sea spray ultrafine aerosols and other mixed-phase particles under atmospherically relevant conditions. PMID:24820354

  4. Triangular ice crystals

    NASA Astrophysics Data System (ADS)

    Murray, Benjamin; Salzmann, Christoph; Heymsfield, Andrew; Neely, Ryan

    2014-05-01

    We are all familiar with the hexagonal form of snow crystals and it is well established that this shape is derived from the arrangement of water molecules in the crystal lattice. However, crystals with a triangular form are often found in the Earth's atmosphere and the reason for this non-hexagonal shape has remained elusive. Recent laboratory work has shed light on why ice crystals should take on this triangular or three-fold scalene habit. Studies of the crystal structure of ice have shown that ice which initially crystallises can be made of up of hexagonal layers which are interlaced with cubic layers to produce a 'stacking disordered ice'. The degree of stacking disorder can vary from crystals which are dominantly hexagonal with a few cubic stacking faults, through to ice where the cubic and hexagonal sequences are fully randomised. The introduction of stacking disorder to ice crystals reduces the symmetry of the crystal from 6-fold (hexagonal) to 3-fold (triangular); this offers an explanation for the long standing problem of why some atmospheric ice crystals have a triangular habit. We discuss the implications of triangular crystals for halos, radiative properties, and also discuss the implications for our understanding of the nucleation and early stages of ice crystal growth for ice crystals in the atmosphere.

  5. Development of Measurement System for Three-Dimensional Structure of Ice Crystals in Raw Beef Samples

    NASA Astrophysics Data System (ADS)

    Do, Gab-Soo; Sagara, Yasuyuki; Tabata, Mizuho; Kudoh, Ken-Ichi; Higuchi, Toshiro

    Micro-Slicer Image Processing System (MSIPS) has been developed for measuring the three-dimensional(3-D) structure and distribution of ice crystals formed in biological materials. The system has functions to reconstruct the 3-D image based on the image data of exposed cross sections obtained by multi-slicing of a frozen sample with the minimum thickness of 1?m and to display the internal structure as well as an arbitrary cross section of the sample choosing observation angles. The effects of freezing conditions on the morphology and distribl1tion of ice crystals were demonstrated quantitatively from the observations of raw beef stained by fluorescent indicator. The 3-D image of the sample demonstrated that the growth of ice columns was restricted by the intrinsic structure of muscle fibers. The proposed method provided a new tool to investigate the effects of freezing conditions on the size, morphology and distribution of ice crystals.

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

    E-print Network

    Libbrecht, Kenneth G.

    address correspondence to: kgl@caltech.edu Abstract. Ice crystals growing in highly supersaturated air://www.its.caltech.edu/~atomic/publist/kglpub.htm, or by contacting the author.] 1 Ice Dendrites Ice crystals growing in supersaturated air exhibit a remarkably rich vapor supersaturations in air near one atmospheric pressure, ice crystals tend to grow in complex

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

    E-print Network

    Miguel-Lopez, Carmen

    Rearrangement of dislocation structures in the aging of ice single crystals V. Taupin a , T the tests, acoustic emission was recorded in order to characterize dislocation activity and spatial distribution. Predictions obtained from a field dislocation theory coupling the evolution of statistical

  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. Ice crystals growing on K-feldspar (microcline) have preferential orientation dictated by feldspar lattice structure

    NASA Astrophysics Data System (ADS)

    Kiselev, A. A.; Bachmann, F.; Pedevilla, P.; Cox, S.; Michaelides, A.

    2014-12-01

    Recently, we have conducted experiments on deposition nucleation and growth of ice on freshly cleaved natural K-feldspar (microcline) crystals exposed to water vapor in the Environmental Scanning Electron Microscope (ESEM, FEI Quanta 650 FEG). Independently adjusting the partial water vapor pressure in the sample chamber and the temperature of the substrate mounted on top of the double-stage Peltier element, deposition ice nucleation, growth, and sublimation can be studied within the temperature range from -5°C to -60°C. By using small crystal size and tilted geometry we have been able to record the video sequences of ice nucleation taking place on both 001 and 010 crystallographic planes simultaneously. Here, we report the following general features of ice nucleation and growth observed in these experiments: Nucleation of ice always starts before the water saturation is reached. Ice was preferentially nucleating on surface defects (steps, cracks, and pits) or on the debris particles scattered over the surface of feldspar crystal. Ice crystals grown via deposition at temperatures above -30°C on any of the feldspar crystal faces have shown the same directional and rotational orientation, with c-axis of ice aligned with the c-axis of microcline unit cell. Below -35°C no preferential orientation has been observed whatsoever. The majority of observed ice crystals exhibit the evaporation groove at the waist of hexagonal prism, indicting the presence of lattice dislocations in the crystal nucleation plane. We discuss a possible mechanism of crystal lattice alignment by considering layer of ordered water on the surface of feldspar crystal forming prior to ice nucleation. Using density functional theory we show how the mineral surface interacts with water, particularly addressing the interaction of surface cations and hydroxyl groups with a water overlayer. We argue that the misalignment of the 001 lattice planes for microcline and ice (inherently following from the alignment of their c-axis) should favor the stacking disorder of ice lattice in the nucleation plane, the feature we observe as an "evaporation groove" in the majority of the aligned ice crystals. Finally, we discuss the implications of the observed phenomenon for the understanding of ice nucleation mechanism on the atmospheric mineral dust particles.

  11. Crystal structure and encapsulation dynamics of ice II-structured neon hydrate

    PubMed Central

    Yu, Xiaohui; Zhu, Jinlong; Du, Shiyu; Xu, Hongwu; Vogel, Sven C.; Han, Jiantao; Germann, Timothy C.; Zhang, Jianzhong; Jin, Changqing; Francisco, Joseph S.; Zhao, Yusheng

    2014-01-01

    Neon hydrate was synthesized and studied by in situ neutron diffraction at 480 MPa and temperatures ranging from 260 to 70 K. For the first time to our knowledge, we demonstrate that neon atoms can be enclathrated in water molecules to form ice II-structured hydrates. The guest Ne atoms occupy the centers of D2O channels and have substantial freedom of movement owing to the lack of direct bonding between guest molecules and host lattices. Molecular dynamics simulation confirms that the resolved structure where Ne dissolved in ice II is thermodynamically stable at 480 MPa and 260 K. The density distributions indicate that the vibration of Ne atoms is mainly in planes perpendicular to D2O channels, whereas their distributions along the channels are further constrained by interactions between adjacent Ne atoms. PMID:25002464

  12. Ice crystal ingestion by turbofans

    NASA Astrophysics Data System (ADS)

    Rios Pabon, Manuel A.

    This Thesis will present the problem of inflight icing in general and inflight icing caused by the ingestion of high altitude ice crystals produced by high energy mesoscale convective complexes in particular, and propose a new device to prevent it based on dielectric barrier discharge plasma. Inflight icing is known to be the cause of 583 air accidents and more than 800 deaths in more than a decade. The new ice crystal ingestion problem has caused more than 100 flights to lose engine power since the 1990's, and the NTSB identified it as one of the causes of the Air France flight 447 accident in 1-Jun2008. The mechanics of inflight icing not caused by ice crystals are well established. Aircraft surfaces exposed to supercooled liquid water droplets will accrete ice in direct proportion of the droplet catch and the freezing heat transfer process. The multiphase flow droplet catch is predicted by the simple sum of forces on each spherical droplet and a droplet trajectory calculation based on Lagrangian or Eulerian analysis. The most widely used freezing heat transfer model for inflight icing caused by supercooled droplets was established by Messinger. Several computer programs implement these analytical models to predict inflight icing, with LEWICE being based on Lagrangian analysis and FENSAP being based on Eulerian analysis as the best representatives among them. This Thesis presents the multiphase fluid mechanics particular to ice crystals, and explains how it differs from the established droplet multiphase flow, and the obstacles in implementing the former in computational analysis. A new modification of the Messinger thermal model is proposed to account for ice accretion produced by ice crystal impingement. Because there exist no computational and experimental ways to fully replicate ice crystal inflight icing, and because existing ice protections systems consume vast amounts of energy, a new ice protection device based on dielectric barrier discharge plasma is proposed and built in this Thesis, called DBDAIS, with a complete description of the anti-ice cycle. Contrary to existing ice protection systems, which either heat the aircraft surfaces, or mechanically remove the accreted ice, the DBDAIS employs non-thermal plasma discharges to prevent ice accretion. A new apparatus that mimics inflight icing based on combining the liquid sprays of liquid nitrogen and water was designed and fabricated, named LNITA. The apparatus produces ice similar to glaze ice and rime ice, the two characteristic types of ice from inflight icing, at the cost of 1% of similar tests in icing wind tunnels. Nineteen experiments of the DBDAIS were performed in the LNITA. The results from the experiments point to 32 kV and 4 kHz being adequate to prevent ice accretion, with a power consumption of 1 W/cm2. This compares favorably to existing ice protection systems, which typically run at 10 W/cm2, and to the power consumption of a typical electric stove burner at maximum power, which is 5 W/cm2. To complete this Thesis, a design and development project is proposed to implement the DBDAIS in Unmanned Aircraft Systems (UAS), with the selection of standard FAA inflight icing conditions, the run of 240 LEWICE simulations, and an analysis of the run results. The computational results lead to the design of a wing boot covering the airfoil from 20% of the lower pressure surface to 4% of the upper suction surface as the optimal protection for a UAS.

  13. Effects of Ice-Crystal Structure on Halo Formation: Cirrus Cloud Experimental and Ray-Tracing Modeling Studies

    NASA Technical Reports Server (NTRS)

    Sassen, Kenneth; Knight, Nancy C.; Takano, Yoshihide; Heymsfield, Andrew J.

    1994-01-01

    During the 1986 Project FIRE (First International Satellite Cloud Climatology Project Regional Experiment) field campaign, four 22 deg halo-producing cirrus clouds were studied jointly from a ground-based polarization lidar and an instrumented aircraft. The lidar data show the vertical cloud structure and the relative position of the aircraft, which collected a total of 84 slides by impaction, preserving the ice crystals for later microscopic examination. Although many particles were too fragile to survive impaction intact, a large fraction of the identifiable crystals were columns and radial bullet rosettes, with both displaying internal cavitations and radial plate-column combinations. Particles that were solid or displayed only a slight amount of internal structure were relatively rare, which shows that the usual model postulated by halo theorists, i.e., the randomly oriented, solid hexagonal crystal, is inappropriate for typical cirrus clouds. With the aid of new ray-tracing simulations for hexagonal hollow-ended column and bullet-rosette models, we evaluate the effects of more realistic ice-crystal structures on halo formation and lidar depolarization and consider why the common halo is not more common in cirrus clouds.

  14. Ice crystal and ice nucleus measurements in cap clouds

    NASA Technical Reports Server (NTRS)

    Vali, G.; Rogers, D. C.; Deshler, T. L.

    1982-01-01

    Ice nucleation in cap clouds over a mountain in Wyoming was examined with airborne instrumentation. Crosswind and wind parallel passes were made through the clouds, with data being taken on the ice crystal concentrations and sizes. A total of 141 penetrations of 26 separate days in temperatures ranging from -7 to -24 C were performed. Subsequent measurements were also made 100 km away from the mountain. The ice crystal concentrations measured showed good correlation with the ice nucleus content in winter time, midcontinental air masses in Wyoming. Further studies are recommended to determine if the variations in the ice nucleus population are the cause of the variability if ice crystal content.

  15. 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.

  16. 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.

  17. Structure of the Ice-Clathrate Interface

    NASA Astrophysics Data System (ADS)

    Nguyen, Andrew; Koc, Matthew; Shepherd, Tricia; Molinero, Valeria

    2015-03-01

    In the laboratory, clathrates are customarily synthesized from ice and gas guest. It is not clear how and whether ice assists in the nucleation of clathrate hydrates. The structure of the ice-clathrate interface can help assess the role of ice in clathrate nucleation. However, only few studies have addressed the structure of the ice-clathrate interface. Here, we use molecular dynamic simulations to study the structure of the ice-clathrate interface. There is no lattice matching between any plane of ice and clathrate hydrates, therefore an interfacial transition layer has to form to connect the two crystals. We investigate the structure of the ice-clathrate interface produced by alignment and equilibration of the crystals, competitive growth of the two crystals from a common solution, and nucleation of hydrate in the presence of a growing ice front. We find that the interfacial transition layer between ice and clathrate has a width of two to three water layers and it is disordered in all cases. Water in the interfacial transition layer has tetrahedral order lower than either ice or clathrate and higher than liquid water under the same thermodynamic conditions. The work is supported by NSF Grant Number CHE-1012651.

  18. Ice recrystallization inhibition in ice cream as affected by ice structuring proteins from winter wheat grass.

    PubMed

    Regand, A; Goff, H D

    2006-01-01

    Ice recrystallization in quiescently frozen sucrose solutions that contained some of the ingredients commonly found in ice cream and in ice cream manufactured under commercial conditions, with or without ice structuring proteins (ISP) from cold-acclimated winter wheat grass extract (AWWE), was assessed by bright field microscopy. In sucrose solutions, critical differences in moisture content, viscosity, ionic strength, and other properties derived from the presence of other ingredients (skim milk powder, corn syrup solids, locust bean gum) caused a reduction in ice crystal growth. Significant ISP activity in retarding ice crystal growth was observed in all solutions (44% for the most complex mix) containing 0.13% total protein from AWWE. In heat-shocked ice cream, ice recrystallization rates were significantly reduced 40 and 46% with the addition of 0.0025 and 0.0037% total protein from AWWE. The ISP activity in ice cream was not hindered by its inclusion in mix prior to pasteurization. A synergistic effect between ISP and stabilizer was observed, as ISP activity was reduced in the absence of stabilizer in ice cream formulations. A remarkably smoother texture for ice creams containing ISP after heat-shock storage was evident by sensory evaluation. The efficiency of ISP from AWWE in controlling ice crystal growth in ice cream has been demonstrated. PMID:16357267

  19. 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

  20. 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.

  1. 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

  2. Ice interaction with offshore structures

    SciTech Connect

    Cammaert, A.B.; Muggeridge, D.B.

    1988-01-01

    Oil platforms and other offshore structures being built in the arctic regions must be able to withstand icebergs, ice islands, and pack ice. This reference explain the effect ice has on offshore structures and demonstrates design and construction methods that allow such structures to survive in harsh, ice-ridden environments. It analyzes the characteristics of sea ice as well as dynamic ice forces on structures. Techniques for ice modeling and field testing facilitate the design and construction of sturdy, offshore constructions. Computer programs included.

  3. 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

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

    PubMed

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

    2013-08-01

    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. Fundamental Ice Crystal Accretion Physics Studies

    NASA Technical Reports Server (NTRS)

    Struk, Peter M.; Broeren, Andy P.; Tsao, Jen-Ching; Vargas, Mario; Wright, William B.; Currie, Tom; Knezevici, Danny; Fuleki, Dan

    2012-01-01

    Due to numerous engine power-loss events associated with high-altitude convective weather, ice accretion within an engine due to ice crystal ingestion is being investigated. The National Aeronautics and Space Administration (NASA) and the National Research Council (NRC) of Canada are starting to examine the physical mechanisms of ice accretion on surfaces exposed to ice-crystal and mixed-phase conditions. In November 2010, two weeks of testing occurred at the NRC Research Altitude Facility utilizing a single wedge-type airfoil designed to facilitate fundamental studies while retaining critical features of a compressor stator blade or guide vane. The airfoil was placed in the NRC cascade wind tunnel for both aerodynamic and icing tests. Aerodynamic testing showed excellent agreement compared with CFD data on the icing pressure surface and allowed calculation of heat transfer coefficients at various airfoil locations. Icing tests were performed at Mach numbers of 0.2 to 0.3, total pressures from 93 to 45 kPa, and total temperatures from 5 to 15 C. Ice and liquid water contents ranged up to 20 and 3 g/m3, respectively. The ice appeared well adhered to the surface in the lowest pressure tests (45 kPa) and, in a particular case, showed continuous leading-edge ice growth to a thickness greater than 15 mm in 3 min. Such widespread deposits were not observed in the highest pressure tests, where the accretions were limited to a small area around the leading edge. The suction surface was typically ice-free in the tests at high pressure, but not at low pressure. The icing behavior at high and low pressure appeared to be correlated with the wet-bulb temperature, which was estimated to be above 0 C in tests at 93 kPa and below 0 C in tests at lower pressure, the latter enhanced by more evaporative cooling of water. The authors believe that the large ice accretions observed in the low pressure tests would undoubtedly cause the aerodynamic performance of a compressor component such as a stator blade to degrade significantly, and could damage downstream components if shed.

  6. Fundamental Ice Crystal Accretion Physics Studies

    NASA Technical Reports Server (NTRS)

    Currie, Tom; Knezevici, Danny; Fuleki, Dan; Struk, Peter M.; Broeren, Andy P.; Tsao, Jen-ching; Vargas, Mario; Wright, William

    2011-01-01

    Due to numerous engine power-loss events associated with high-altitude convective weather, ice accretion within an engine due to ice-crystal ingestion is being investigated. The National Aeronautics and Space Administration (NASA) and the National Research Council (NRC) of Canada are starting to examine the physical mechanisms of ice accretion on surfaces exposed to ice-crystal and mixed-phase conditions. In November 2010, two weeks of testing occurred at the NRC Research Altitude Facility utilizing a single wedge-type airfoil designed to facilitate fundamental studies while retaining critical features of a compressor stator blade or guide vane. The airfoil was placed in the NRC cascade wind tunnel for both aerodynamic and icing tests. Aerodynamic testing showed excellent agreement compared with CFD data on the icing pressure surface and allowed calculation of heat transfer coefficients at various airfoil locations. Icing tests were performed at Mach numbers of 0.2 to 0.3, total pressures from 93 to 45 kPa, and total temperatures from 5 to 15 C. Ice and liquid water contents ranged up to 20 and 3 grams per cubic meter, respectively. The ice appeared well adhered to the surface in the lowest pressure tests (45 kPa) and, in a particular case, showed continuous leading-edge ice growth to a thickness greater than 15 millimeters in 3 minutes. Such widespread deposits were not observed in the highest pressure tests, where the accretions were limited to a small area around the leading edge. The suction surface was typically ice-free in the tests at high pressure, but not at low pressure. The icing behavior at high and low pressure appeared to be correlated with the wet-bulb temperature, which was estimated to be above 0 C in tests at 93 kPa and below 0 C in tests at lower pressure, the latter enhanced by more evaporative cooling of water. The authors believe that the large ice accretions observed in the low pressure tests would undoubtedly cause the aerodynamic performance of a compressor component such as a stator blade to degrade significantly, and could damage downstream components if shed.

  7. Parameterization of the scattering and absorption properties of individual ice crystals

    SciTech Connect

    Yang, Ping; Liou, K. N.; Wyser, Klaus; Mitchell, David

    2000-02-27

    We present parameterizations of the single-scattering properties for individual ice crystals of various habits based on the results computed from the accurate light scattering calculations. The projected area, volume, and single-scattering properties of ice crystals with various shapes and sizes are computed for 56 narrow spectral bands covering 0.2-5 {mu}m. The ice crystal habits considered in this study are hexagonal plates, solid and hollow columns, planar and spatial bullet rosette, and aggregates that are commonly observed in cirrus clouds. Using the observational relationships between the aspect ratios and the sizes of ice crystals, we can define the three-dimensional structure of these ice crystal habits with respect to their maximum dimensions for light scattering calculations. The volume and projected area of ice crystals, expressed in terms of the diameters of the corresponding equivalent spheres, are first parameterized by employing the ice crystal maximum dimensions. Further, various analytical expressions as functions of the effective dimensions of ice crystals have been developed to parameterize the extinction and absorption efficiencies, asymmetry factor, and the truncation of the forward peak energy in the phase function. The present parameterization scheme provides an efficient approach to obtain the basic scattering and absorption properties of nonspherical ice crystals. (c) 2000 American Geophysical Union.

  8. Computation of the scattering properties of nonspherical ice crystals 

    E-print Network

    Zhang, Zhibo

    2004-11-15

    and randomly oriented ice crystals. An analytical formula is derived for the relationship between the ice water (IWC) content and the radar reflectivity ( e Z ). It is shown that a change to the concentration of ice crystals without any changes on the size...

  9. Disturbed basal ice seen in radio echo images coincide with zones of big interlocking ice crystals.

    NASA Astrophysics Data System (ADS)

    Dahl-Jensen, Dorthe; Gogineni, Sivaprasad; Panton, Christian

    2014-05-01

    Improvement of the depth sounding radio echo sounding (RES) over Antarctica and Greenland Ice Sheet has made it possible to map the near basal layers that have not been 'seen' earlier due to the very high demand of attenuation needed to reach through more than 3000m of ice. The RES internal reflectors show that the near basal ice at many locations has disturbed layering. At the locations where ice cores reach the bedrock both in Greenland and Antarctica studies of the ice crystal size and orientation show that the near basal ice has big and interlocking ice crystals which suggests the ice is not actively deforming. These observations challenge the often used constitutive equations like Glens flow law in ice sheet modelling. A discussion of the impact of the RES findings on ice sheet modeling and the quest to find the oldest ice in Antarctic based on the anisotropy of the basal ice will follow.

  10. Crystal structure and prediction.

    PubMed

    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. PMID:25422850

  11. Interaction of turbulence, ice crystals, and water vapour in cirrus clouds

    NASA Astrophysics Data System (ADS)

    Cook, C. R.; Whiteway, J.; Busen, R.; Connolly, P.; Choularton, T.; Gallagher, M.; Bower, K.; Flynn, M.; Hacker, J.

    2006-12-01

    The EMERALD-1 airborne campaign to investigate cirrus clouds was conducted at Adelaide Australia during September 2001. This involved the Egrett aircraft flying within cirrus clouds for in situ measurements of ice crystal properties, water vapour, wind, temperature and pressure. A second aircraft, a King Air, flew directly below the Egrett with an upward viewing lidar that mapped the structure of the clouds. Results are presented here that show the interaction between turbulence, humidity, ice crystal nucleation, growth, and sublimation. The maximum intensity of turbulence was measured at the top and bottom edges of the cloud, where ice crystals were either forming or sublimating. At the cloud top the largest ice crystal concentrations were associated with the greatest turbulence intensity. The width of the statistical distribution of relative humidity over ice was inversely proportional to the crystal concentration. The RHi distributions were approximately Gaussian in form and did not exhibit skewing toward supersaturation.

  12. Inhibition of ice crystal growth in ice cream mix by gelatin hydrolysate.

    PubMed

    Damodaran, Srinivasan

    2007-12-26

    The inhibition of ice crystal growth in ice cream mix by gelatin hydrolysate produced by papain action was studied. The ice crystal growth was monitored by thermal cycling between -14 and -12 degrees C at a rate of one cycle per 3 min. It is shown that the hydrolysate fraction containing peptides in the molecular weight range of about 2000-5000 Da exhibited the highest inhibitory activity on ice crystal growth in ice cream mix, whereas fractions containing peptides greater than 7000 Da did not inhibit ice crystal growth. The size distribution of gelatin peptides formed in the hydrolysate was influenced by the pH of hydrolysis. The optimum hydrolysis conditions for producing peptides with maximum ice crystal growth inhibitory activity was pH 7 at 37 degrees C for 10 min at a papain to gelatin ratio of 1:100. However, this may depend on the type and source of gelatin. The possible mechanism of ice crystal growth inhibition by peptides from gelatin is discussed. Molecular modeling of model gelatin peptides revealed that they form an oxygen triad plane at the C-terminus with oxygen-oxygen distances similar to those found in ice nuclei. Binding of this oxygen triad plane to the prism face of ice nuclei via hydrogen bonding appears to be the mechanism by which gelatin hydrolysate might be inhibiting ice crystal growth in ice cream mix. PMID:18044830

  13. Factors Affecting the Changes of Ice Crystal Form in Ice Cream

    NASA Astrophysics Data System (ADS)

    Wang, Xin; Watanabe, Manabu; Suzuki, Toru

    In this study, the shape of ice crystals in ice cream was quantitatively evaluated by introducing fractal analysis. A small droplet of commercial ice cream mix was quickly cooled to about -30°C on the cold stage of microscope. Subsequently, it was heated to -5°C or -10°C and then held for various holding time. Based on the captured images at each holding time, the cross-sectional area and the length of circumference for each ice crystal were measured to calculate fractal dimension using image analysis software. The results showed that the ice crystals were categorized into two groups, e.g. simple-shape and complicated-shape, according to their fractal dimensions. The fractal dimension of ice crystals became lower with increasing holding time and holding temperature. It was also indicated that the growing rate of complicated-shape ice crystals was relatively higher because of aggregation.

  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. Backscattering by hexagonal ice crystals of cirrus clouds.

    PubMed

    Borovoi, Anatoli; Konoshonkin, Alexander; Kustova, Natalia

    2013-08-01

    Light backscattering by randomly oriented hexagonal ice crystals of cirrus clouds is considered within the framework of the physical-optics approximation. The fine angular structure of all elements of the Mueller matrix in the vicinity of the exact backward direction is first calculated and discussed. In particular, an approximate equation for the differential scattering cross section is obtained. Its simple spectral dependence is discussed. Also, a hollow of the linear depolarization ratio around the exact backward direction inherent to the long hexagonal columns is revealed. PMID:23903169

  16. 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.

  17. Ice mechanics and risks to offshore structures

    SciTech Connect

    Sanderson, T.J.O.

    1988-01-01

    This volume brings together the results of all salient research development in ice engineering, from smaller scale to full size tests on ice strength and ice mechanics which is essential criteria for the design of safe, cost effective structures. Much of the data has been released from confidential industry files and thus allows, for the first time, a full appraisal of the subject. Contents include - Types and Distribution of Ice, Mechanical Properties, Measurements of Ice-Structure Interaction, and Analysis of Ice Failure and Design Ice Loads. This work is completed with a full literary review and subject index.

  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. 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 Cleveland, 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 PSL--the 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.

  20. Effect of biopolymers on structure and ice recrystallization in dynamically frozen ice cream model systems.

    PubMed

    Regand, A; Goff, H D

    2002-11-01

    Ice crystal growth and microstructure of sugarsolutions prepared with stabilizers (carboxymethyl cellulose [CMC], xanthan gum, locust bean gum [LBG], and gelatin) with or without milk solids-nonfat (MSNF) after freezing in a scraped surface heat exchanger and temperature cycling (5 cycles from -6 degrees C to -20 degrees C) were studied. Ice crystal growth was calculated from brightfield microscopic images acquired from samples before and after cycling. Freeze-substitution and low-temperature embedding (LR-Gold resin) were sample preparation techniques utilized for structure analyses by light microscopy and transmission electron microscopy. Differential staining for carbohydrates and proteins allowed the identification of stabilizer gel-like structures in LBG, gelatin, and gelatin/MSNF solutions. In the absence of milk proteins, xanthan and LBG were the most effective at retarding recrystallization, while in their presence, only xanthan had an effect. Cryo-gelation of the LBG was observed but is not the only mechanism of stabilizer action. Thermodynamic incompatibility between biopolymers was observed to promote localized high concentrations of milk proteins located at the ice crystal interface, probably exerting a water-holding action that significantly enhanced the stabilizer effect. Qualitatively, solution heterogeneity (phase separation) was directly proportional to ice crystal growth inhibition. It is suggested that water-holding by stabilizer and proteins, and in some cases steric hindrance induced by a stabilizer gel-like network, caused a reduction in the kinetics of the ice recrystallization phenomena and promoted mechanisms of melt-regrow instead of melt-diffuse-grow recrystallization, thus resulting in the preservation of the ice crystal size and in a small span of the ice crystal size distribution. PMID:12487439

  1. Ice Crystal Icing Engine Testing in the NASA Glenn Research Center's Propulsion Systems Laboratory: Altitude Investigation

    NASA Technical Reports Server (NTRS)

    Oliver, Michael J.

    2014-01-01

    The National Aeronautics and Space Administration (NASA) conducted a full scale ice crystal icing turbofan engine test using an obsolete Allied Signal ALF502-R5 engine in the Propulsion Systems Laboratory (PSL) at NASA Glenn Research Center. The test article used was the exact engine that experienced a loss of power event after the ingestion of ice crystals while operating at high altitude during a 1997 Honeywell flight test campaign investigating the turbofan engine ice crystal icing phenomena. The test plan included test points conducted at the known flight test campaign field event pressure altitude and at various pressure altitudes ranging from low to high throughout the engine operating envelope. The test article experienced a loss of power event at each of the altitudes tested. For each pressure altitude test point conducted the ambient static temperature was predicted using a NASA engine icing risk computer model for the given ambient static pressure while maintaining the engine speed.

  2. On the Formation of Thin Ice Crystal Plates: A New Type of Morphological Instability

    E-print Network

    Libbrecht, Kenneth G.

    . Introduction The morphology of ice crystals growing in the atmosphere exhibits a complex and puzzling, it is well known that freely falling ice crystals typically grow into thin plate-like forms at -2 C, long temperature-dependent morphology of growing ice crystals [1,2]. The focus of this paper will be on ice crystal

  3. 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...

  4. 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.

  5. Antifreeze glycopeptide adsorption on single crystal ice surfaces using ellipsometry

    PubMed Central

    Wilson, P. W.; Beaglehole, D.; DeVries, A. L.

    1993-01-01

    Antarctic fishes synthesise antifreeze proteins which can effectively inhibit the growth of ice crystals. The mechanism relies on adsorption of these proteins to the ice surface. Ellipsometry has been used to quantify glycopeptide antifreeze adsorption to the basal and prism faces of single ice crystals. The rate of accumulation was determined as a function of time and at concentrations between 0.0005 and 1.2 mg/ml. Estimates of packing density at saturation coverage have been made for the basal and prism faces. PMID:19431902

  6. 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.

  7. Ice Crystal Growth Rates Under Upper Troposphere Conditions

    NASA Technical Reports Server (NTRS)

    Peterson, Harold S.; Bailey, Matthew; Hallett, John

    2010-01-01

    Atmospheric conditions for growth of ice crystals (temperature and ice supersaturation) are often not well constrained and it is necessary to simulate such conditions in the laboratory to investigate such growth under well controlled conditions over many hours. The growth of ice crystals from the vapour in both prism and basal planes was observed at temperatures of -60 C and -70 C under ice supersaturation up to 100% (200% relative humidity) at pressures derived from the standard atmosphere in a static diffusion chamber. Crystals grew outward from a vertical glass filament, thickening in the basal plane by addition of macroscopic layers greater than 2 m, leading to growth in the prism plane by passing of successive layers conveniently viewed by time lapse video.

  8. Superheating of ice crystals in antifreeze protein solutions.

    PubMed

    Celik, Yeliz; Graham, Laurie A; Mok, Yee-Foong; Bar, Maya; Davies, Peter L; Braslavsky, Ido

    2010-03-23

    It has been argued that for antifreeze proteins (AFPs) to stop ice crystal growth, they must irreversibly bind to the ice surface. Surface-adsorbed AFPs should also prevent ice from melting, but to date this has been demonstrated only in a qualitative manner. Here we present the first quantitative measurements of superheating of ice in AFP solutions. Superheated ice crystals were stable for hours above their equilibrium melting point, and the maximum superheating obtained was 0.44 degrees C. When melting commenced in this superheated regime, rapid melting of the crystals from a point on the surface was observed. This increase in melting temperature was more appreciable for hyperactive AFPs compared to the AFPs with moderate antifreeze activity. For each of the AFP solutions that exhibited superheating, the enhancement of the melting temperature was far smaller than the depression of the freezing temperature. The present findings clearly show that AFPs adsorb to ice surfaces as part of their mechanism of action, and this absorption leads to protection of ice against melting as well as freezing. PMID:20215465

  9. Growth of ice discs from the vapor and the mechanism of habit change of ice crystals

    NASA Technical Reports Server (NTRS)

    Keller, V. W.; Mcknight, C. V.; Hallett, J.

    1980-01-01

    Ice crystals nucleated on a liquid nitrogen cooled glass fiber grow first as thin disks which subsequently transform to plates and columns as they thicken and extend to regions of higher supersaturation. Crystals are often found to be dislocation-free, which suggests that growth results from surface nucleation, the habit depending on preferential nucleation in an adsorbed multilayer on basal or prism face.

  10. 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.

  11. Module: Material Structure Focus: Crystal Structures

    E-print Network

    Rowley, Clarence W.

    Module: Material Structure Focus: Crystal Structures Duration: 43 minute period Contact: Daniel with the class crystalline structure. 2. Students will perform a lab on crystal structure. Assignment: 1. dsteinbe@princeton.edu #12;Module: Material Structure Focus: Crystal Structures Duration: 43 minute period

  12. Formation of gas hydrate during crystallization of ethane-saturated amorphous ice

    NASA Astrophysics Data System (ADS)

    Faizullin, M. Z.; Vinogradov, A. V.; Skokov, V. N.; Koverda, V. P.

    2014-10-01

    Layers of ethane-saturated amorphous ice were prepared by depositing molecular beams of water and gas on a substrate cooled with liquid nitrogen. The heating of the layers was accompanied by vitrification (softening) followed by spontaneous crystallization. Crystallization of condensates under the conditions of deep metastability proceeded with gas hydrate formation. The vitrification and crystallization temperatures of the condensates were determined from the changes in their dielectric properties on heating. The thermal effects of transformations were recorded by differential thermal analysis. The crystallization of the amorphous water layers was studied by electron diffraction. Formation of a metastable packing with elements of a cubic diamond-like structure was noted.

  13. 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.

    2014-12-10

    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

  14. Ice-structuring peptides derived from bovine collagen.

    PubMed

    Wang, ShaoYun; Damodaran, Srinivasan

    2009-06-24

    Antifreeze proteins belonging to structurally diverse families of genetically coded proteins from several living organisms have been isolated and characterized in the past. This paper reports that collagen peptides of a certain molecular size range derived from Alcalase hydrolysis of bovine gelatin are able to inhibit recrystallization of ice in frozen ice cream mix as well as in frozen sucrose solutions in a manner similar to natural antifreeze proteins. The optimum conditions for producing such ice-structuring peptides (ISP) were hydrolysis at pH 9.0 for 30 min at 45 degrees C and an Alcalase-to-gelatin ratio of 0.176 unit per gram of gelatin. The collagen peptides were fractionated on size exclusion (Sephadex G-50) and ion exchange (sulfopropyl-Sephadex C-25) columns, and the molecular mass distribution of the ice-structuring peptide fractions was determined by matrix-assisted laser desorption ionization-time-of-flight (MALDI-TOF) mass spectrometry. The collagen peptide fractions in the molecular mass range of 600-2700 Da inhibited ice recrystallization in a supercooled ice cream mix and in concentrated sucrose solutions. The cationic collagen peptides within this fraction with molecular mass in the range of 1600-2400 Da were more effective than the anionic peptides in inhibiting ice crystal growth. PMID:19480387

  15. Variability in millimeter wave scattering properties of dendritic ice crystals

    NASA Astrophysics Data System (ADS)

    Botta, Giovanni; Aydin, Kültegin; Verlinde, Johannes

    2013-12-01

    A detailed electromagnetic scattering model for ice crystals is necessary for calculating radar reflectivity from cloud resolving model output in any radar simulator. The radar reflectivity depends on the backscattering cross sections and size distributions of particles in the radar resolution volume. The backscattering cross section depends on the size, mass and distribution of mass within the crystal. Most of the available electromagnetic scattering data for ice hydrometeors rely on simple ice crystal types and a single mass-dimensional relationship for a given type. However, a literature survey reveals that the mass-dimensional relationships for dendrites cover a relatively broad region in the mass-dimensional plane. This variability of mass and mass distribution of dendritic ice crystals cause significant variability in their backscattering cross sections, more than 10 dB for all sizes (0.5-5 mm maximum dimension) and exceeding 20 dB for the larger ones at X-, Ka-, and W-band frequencies. Realistic particle size distributions are used to calculate radar reflectivity and ice water content (IWC) for three mass-dimensional relationships. The uncertainty in the IWC for a given reflectivity spans an order of magnitude in value at all three frequencies because of variations in the unknown mass-dimensional relationship and particle size distribution. The sensitivity to the particle size distribution is reduced through the use of dual frequency reflectivity ratios, e.g., Ka- and W-band frequencies, together with the reflectivity at one of the frequencies for estimating IWC.

  16. Ice Crystal Icing Engine Testing in the NASA Glenn Research Center's Propulsion Systems Laboratory (PSL): Altitude Investigation

    NASA Technical Reports Server (NTRS)

    Oliver, Michael J.

    2015-01-01

    The National Aeronautics and Space Administration conducted a full scale ice crystal icing turbofan engine test in the NASA Glenn Research Centers Propulsion Systems Laboratory (PSL) Facility in February 2013. Honeywell Engines supplied the test article, an obsolete, unmodified Lycoming ALF502-R5 turbofan engine serial number LF01 that experienced an un-commanded loss of thrust event while operating at certain high altitude ice crystal icing conditions. These known conditions were duplicated in the PSL for this testing.

  17. Dynamic pressure-induced dendritic and shock crystal growth of ice VI.

    PubMed

    Lee, Geun Woo; Evans, William J; Yoo, Choong-Shik

    2007-05-29

    Crystal growth mechanisms are crucial to understanding the complexity of crystal morphologies in nature and advanced technological materials, such as the faceting and dendrites found in snowflakes and the microstructure and associated strength properties of structural and icy planetary materials. In this article, we present observations of pressure-induced ice VI crystal growth, which have been predicted theoretically, but had never been observed experimentally to our knowledge. Under modulated pressure conditions in a dynamic-diamond anvil cell, rough single ice VI crystal initially grows into well defined octahedral crystal facets. However, as the compression rate increases, the crystal surface dramatically changes from rough to facet, and from convex to concave because of a surface instability, and thereby the growth rate suddenly increases by an order of magnitude. Depending on the compression rate, this discontinuous jump in crystal growth rate or "shock crystal growth" eventually produces 2D carpet-type fractal morphology, and moreover dendrites form under sinusoidal compression, whose crystal morphologies are remarkably similar to those predicted in theoretical simulations under a temperature gradient field. The observed strong dependence of the growth mechanism on compression rate, therefore, suggests a different approach to developing a comprehensive understanding of crystal growth dynamics. PMID:17296943

  18. Modeling variability in dendritic ice crystal backscattering cross sections at millimeter wavelengths using a modified Rayleigh-Gans theory

    NASA Astrophysics Data System (ADS)

    Lu, Yinghui; Clothiaux, Eugene E.; Aydin, Kültegin; Botta, Giovanni; Verlinde, Johannes

    2013-12-01

    Using the Generalized Multi-particle Mie-method (GMM), Botta et al. (in this issue) [7] created a database of backscattering cross sections for 412 different ice crystal dendrites at X-, Ka- and W-band wavelengths for different incident angles. The Rayleigh-Gans theory, which accounts for interference effects but ignores interactions between different parts of an ice crystal, explains much, but not all, of the variability in the database of backscattering cross sections. Differences between it and the GMM range from -3.5 dB to +2.5 dB and are highly dependent on the incident angle. To explain the residual variability a physically intuitive iterative method was developed to estimate the internal electric field within an ice crystal that accounts for interactions between the neighboring regions within it. After modifying the Rayleigh-Gans theory using this estimated internal electric field, the difference between the estimated backscattering cross sections and those from the GMM method decreased to within 0.5 dB for most of the ice crystals. The largest percentage differences occur when the form factor from the Rayleigh-Gans theory is close to zero. Both interference effects and neighbor interactions are sensitive to the morphology of ice crystals. Improvements in ice-microphysical models are necessary to predict or diagnose internal structures within ice crystals to aid in more accurate interpretation of radar returns. Observations of the morphology of ice crystals are, in turn, necessary to guide the development of such ice-microphysical models and to better understand the statistical properties of ice crystal morphologies in different environmental conditions.

  19. 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.

  20. Pore space percolation in sea ice single crystals D. J. Pringle,1,2

    E-print Network

    Golden, Kenneth M.

    Pore space percolation in sea ice single crystals D. J. Pringle,1,2 J. E. Miner,2 H. Eicken,2 and K December 2009. [1] We have imaged sea ice single crystals with X-ray computed tomography, and characterized model. Our results shed new light on the complex microstructure of sea ice, highlighting single crystal

  1. Ice-binding proteins that accumulate on different ice crystal planes produce distinct thermal hysteresis dynamics.

    PubMed

    Drori, Ran; Celik, Yeliz; Davies, Peter L; Braslavsky, Ido

    2014-09-01

    Ice-binding proteins that aid the survival of freeze-avoiding, cold-adapted organisms by inhibiting the growth of endogenous ice crystals are called antifreeze proteins (AFPs). The binding of AFPs to ice causes a separation between the melting point and the freezing point of the ice crystal (thermal hysteresis, TH). TH produced by hyperactive AFPs is an order of magnitude higher than that produced by a typical fish AFP. The basis for this difference in activity remains unclear. Here, we have compared the time dependence of TH activity for both hyperactive and moderately active AFPs using a custom-made nanolitre osmometer and a novel microfluidics system. We found that the TH activities of hyperactive AFPs were time-dependent, and that the TH activity of a moderate AFP was almost insensitive to time. Fluorescence microscopy measurement revealed that despite their higher TH activity, hyperactive AFPs from two insects (moth and beetle) took far longer to accumulate on the ice surface than did a moderately active fish AFP. An ice-binding protein from a bacterium that functions as an ice adhesin rather than as an antifreeze had intermediate TH properties. Nevertheless, the accumulation of this ice adhesion protein and the two hyperactive AFPs on the basal plane of ice is distinct and extensive, but not detectable for moderately active AFPs. Basal ice plane binding is the distinguishing feature of antifreeze hyperactivity, which is not strictly needed in fish that require only approximately 1°C of TH. Here, we found a correlation between the accumulation kinetics of the hyperactive AFP at the basal plane and the time sensitivity of the measured TH. PMID:25008081

  2. Effect of the Inhomogeneity of Ice Crystals on Retrieving Ice Cloud Optical Thickness and Effective Particle Size

    NASA Technical Reports Server (NTRS)

    Xie, Yu; Minnis, Patrick; Hu, Yong X.; Kattawar, George W.; Yang, Ping

    2008-01-01

    Spherical or spheroidal air bubbles are generally trapped in the formation of rapidly growing ice crystals. In this study the single-scattering properties of inhomogeneous ice crystals containing air bubbles are investigated. Specifically, a computational model based on an improved geometric-optics method (IGOM) has been developed to simulate the scattering of light by randomly oriented hexagonal ice crystals containing spherical or spheroidal air bubbles. A combination of the ray-tracing technique and the Monte Carlo method is used. The effect of the air bubbles within ice crystals is to smooth the phase functions, diminish the 22deg and 46deg halo peaks, and substantially reduce the backscatter relative to bubble-free particles. These features vary with the number, sizes, locations and shapes of the air bubbles within ice crystals. Moreover, the asymmetry factors of inhomogeneous ice crystals decrease as the volume of air bubbles increases. Cloud reflectance lookup tables were generated at wavelengths 0.65 m and 2.13 m with different air-bubble conditions to examine the impact of the bubbles on retrieving ice cloud optical thickness and effective particle size. The reflectances simulated for inhomogeneous ice crystals are slightly larger than those computed for homogenous ice crystals at a wavelength of 0.65 microns. Thus, the retrieved cloud optical thicknesses are reduced by employing inhomogeneous ice cloud models. At a wavelength of 2.13 microns, including air bubbles in ice cloud models may also increase the reflectance. This effect implies that the retrieved effective particle sizes for inhomogeneous ice crystals are larger than those retrieved for homogeneous ice crystals, particularly, in the case of large air bubbles.

  3. 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.

  4. 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

  5. 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.

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

    USGS Publications Warehouse

    Rango, A.; Wergin, W.P.; Erbe, E.F.; Josberger, E.G.

    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 nitrogen, and stored in dry shipping containers which maintain a temperature of -196??C. The firn and glacier ice samples were obtained by extracting horizontal ice cores, 8 mm in diameter, at different levels from larger standard glaciological (vertical) ice cores 7.5 cm in diameter. These samples were cooled in liquid nitrogen and placed in cryotubes, were stored in the same dry shipping container, and sent to the SEM facility. In the laboratory, the samples were sputter coated with platinum and imaged by a low-temperature SEM. To image the firn and glacier ice samples, the cores were fractured in liquid nitrogen, attached to a specimen holder, and then imaged. While light microscope images of snow and ice are difficult to interpret because of internal reflection and refraction, the SEM images provide a clear and unique view of the surface of the samples because they are generated from electrons emitted or reflected only from the surface of the sample. In addition, the SEM has a great depth of field with a wide range of magnifying capabilities. The resulting images clearly show the individual grains of the seasonal snowpack and the bonding between the snow grains. Images of firn show individual ice crystals, the bonding between the crystals, and connected air spaces. Images of glacier ice show a crystal structure on a scale of 1-2 mm which is considerably smaller than the expected crystal size. Microscopic air bubbles, less than 15 ??m in diameter, clearly marked the boundaries between these crystal-like features. The life forms associated with the glacier were easily imaged and studied. The low-temperature SEM sample collecting and handling methods proved to be operable in the field; the SEM analysis is applicable to glaciological studies and reveals details unattainable by conventional light microscopic methods.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 and ice worms were also collected and imaged. The SEM images provide a clear and unique view of the surface of the samples because they are generated from electrons emitted or reflected only from the surface of the sample. The SEM has a great depth of field with a wide range of magnifying capabilities.

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

    E-print Network

    Libbrecht, Kenneth G.

    of snow crystals, which are ice crystals that grow from water vapor in an inert background gas. Although surfaces of thin, plate-like crystals growing near Tsubstrate = -15 C with a background air pressure near 5Observations of an Impurity-driven Hysteresis Behavior in Ice Crystal Growth at Low Pressure

  8. 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.

  9. 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.

    2015-04-15

    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

  10. Dimensions and aspect ratios of natural ice crystals

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    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 further 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 < T < -35 °C and at -40 < T < -15 °C, respectively. The relative occurrence of varying pristine habits depended strongly on cirrus type (i.e., anvil or non-anvil clouds), with plates especially occurring more frequently in anvils. The 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.

  11. LABORATORY INDENTATION TESTS SIMULATING ICE-STRUCTURE INTERACTIONS USING CONE-SHAPED ICE

    E-print Network

    Bruneau, Steve

    LABORATORY INDENTATION TESTS SIMULATING ICE- STRUCTURE INTERACTIONS USING CONE-SHAPED ICE SAMPLES describes the results of a series of tests from 2010-2012 in which cone-shaped ice samples were crushed cone angle, indentation rate, ice type and temperature, and indenter roughness were varied. All ice

  12. 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.

  13. 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.

  14. Crystal Structures Academic Resource Center

    E-print Network

    Heller, Barbara

    structure: the manner in which atoms, ions, or molecules are spatially arranged. #12;Unit cell: small repeating entity of the atomic structure. The basic building block of the crystal structure. It defines the entire crystal structure with the atom positions within. #12;Lattice: 3D array of points coinciding

  15. Reversible structure transformation in ice nanocluster.

    PubMed

    Nishio, Kengo; Mikami, Masuhiro

    2009-04-21

    Water freezes to ice by cooling. Once ice is formed, the phase does not change unless heated over the melting point. This is a familiar phenomenon observed in our everyday life. Here, we demonstrate non-bulk-like behavior of nanosized ice by molecular-dynamics simulation using the TIP4P potential. Our 100 micros simulations reveal that the structure of the (H(2)O)(20) nanocluster reversibly changes and a variety of solidlike phases, such as bilayer structures composed of three pentagonal prisms, square and pentagonal ice nanotubes, and stuffed-fullerenelike (H(2)O)@(H(2)O)(19) structures, dynamically coexists even at 52% of the bulk melting point. PMID:19388741

  16. Inorganic Crystal Structure Database (ICSD)

    National Institute of Standards and Technology Data Gateway

    SRD 84 FIZ/NIST Inorganic Crystal Structure Database (ICSD) (PC database for purchase)   The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe(FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 140,000 entries and covering the literature from 1915 to the present.

  17. 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.

  18. Crystal structure of dimethomorph

    PubMed Central

    Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho

    2015-01-01

    In the title compound, C21H22ClNO4 [systematic name: (E)-3-(4-chloro­phen­yl)-3-(3,4-di­meth­oxy­phen­yl)-1-(morpholin-4-yl)prop-2-en-1-one], which is the morpholine fungicide dimethomorph, the dihedral angles between the mean planes of the central chloro­phenyl and the terminal benzene and morpholine (r.m.s. deviation = 0.2233?Å) rings are 71.74?(6) and 63.65?(7)°, respectively. In the crystal, molecules are linked via C—H?O hydrogen bonds and weak Cl?? interactions [3.8539?(11)?Å], forming a three-dimensional structure. PMID:26396887

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

    NASA Astrophysics Data System (ADS)

    Nilamdeen, Mohamed Shezad

    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 centrifuged out towards the engine bypass as droplets do. The crystals may melt as they move downstream to higher temperatures in successive stages, or hit a heated surface. The wetted surface may then act as an interface for further crystal impingement, which locally reduces the temperature and could lead to an ice accretion on the components. Ice can accrete to dangerously high levels, causing compressor surge due to blockage of the primary flowpath, vibrational instabilities due to load imbalances of ice on rotating components, mechanical damage of components downstream due to large shed ice fragments, or performance losses if ice enters the combustor, causing a decreased burner efficiency and an eventual flame-out. In order to provide a numerical tool to analyze such situations, FENSAP-ICE has been extended to model mixed-phase flows that combine air, water and ice crystals, and the related ice accretion. DROP3D has been generalized to calculate particle impingement, concentration, and field velocities in an uncoupled approach that neglects any phase change by assuming both ice crystals and supercooled droplets are in thermodynamic equilibrium. ICE3D then accounts for the contribution of ice crystals that stick and melt on an existing water-film and promote ice accretion. The extended ice crystal impingement and ice accretion model has been validated against test data from Cox and Co. and National Research Council icing tests conducted on a NACA0012 airfoil and unheated non-rotating cylinder respectively. The tests show a consistent agreement with respect to experimental profiles in terms of capturing the overall shape, although some of the ice profiles were conservative since they over-predicted the amount of ice accreted. The experimental observations suggest that ice crystals cause splashing of an existing film, and erosion effects when they impact an iced surface, and cause an overall loss in the amount of ice, as well as a general streamlining of the ice profile. This has not been taken into account in the present numerical model. The overall predictions in comparison with other numerical models, however, have improved and are a promising step towards simulating ice-shedding characteristics in a turbomachine.

  20. Optical Properties of Small Ice Crystals with Black Carbon Inclusions

    NASA Astrophysics Data System (ADS)

    Yang, X.; Geier, M.; Arienti, M.

    2013-12-01

    The optical properties of ice crystals play a fundamental role in modeling atmospheric radiation and hydrological cycle, which are critical in monitoring climate change. While Black Carbon (BC) is recognized as the dominant absorber with positive radiative forcing (warming) (Ramanathan & Carmichael, 2008), in-situ observations (Cappa, et al, 2012) indicate that the characterization of the mixing state of BC with ice crystals and other non-BC particles in global climate models (Ghan & Schwartz, 2007) needs further investigation. The limitation in the available mixing models is due to the drastically different absorbing properties of BC compared to other aerosols. We explore the scattering properties of ice crystals (in shapes commonly found in cirrus clouds and contrails - Yang, et al. 2012) with the inclusion of BC particles. The Discrete Dipole Approximation (DDA) (Yurkin & Hoekstra, 2011) is utilized to directly calculate the optical properties of the crystals with multiple BC inclusions, modeled as a distribution of spheres. The results are then compared with the most popular models of internal and external mixing (Liou, et al. 2011). The DDA calculations are carried out over a broad range of BC particle sizes and volume fractions within the crystal at the 532 nm wavelength and for ice crystals smaller than 50 ?m. The computationally intensive database generated in this study is critical for understanding the effect of different types of BC inclusions on the atmosphere radiative forcing. Examples will be discussed to illustrate the modification of BC optical properties by encapsulation in ice crystals and how the parameterization of the BC mixing state in global climate models can be improved. Acknowledgements Support by Sandia National Laboratories' LDRD (Laboratory Directed Research and Development) is gratefully acknowledged. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U. S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. Cappa, C.D., Onasch, T.B., Massoli, et al. (2012). Radiative absorption enhancements due to the mixing state of atmospheric black carbon. Science, 337(6098), 1078-1081. Ghan, S.J., & Schwartz, S.E. (2007). Aerosol properties and processes: A path from field and laboratory measurements to global climate models. Bulletin of the American Meteorological Society, 88(7), 1059-1083. Liou, K.N., Takano, Y., & Yang, P. (2011). Light absorption and scattering by aggregates: Application to black carbon and snow grains. Journal of Quantitative Spectroscopy and Radiative Transfer, 112(10), 1581-1594. Ramanathan, V., & Carmichael, G. (2008). Global and regional climate changes due to black carbon. Nature Geoscience, 1(4), 221-227. Yang, P., Bi, L., Baum, B.A., et al. (2013). Spectrally Consistent Scattering, Absorption, and Polarization Properties of Atmospheric Ice Crystals at Wavelengths from 0.2 to 100 ? m. Journal of the Atmospheric Sciences, 70(1), 330-347. Yurkin, M.A., & Hoekstra, A.G. (2011). The discrete-dipole-approximation code ADDA: capabilities and known limitations. Journal of Quantitative Spectroscopy and Radiative Transfer, 112(13), 2234-2247.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. The role of crystal polarity in alpha-amino acid crystals for induced nucleation of ice.

    PubMed

    Gavish, M; Wang, J L; Eisenstein, M; Lahav, M; Leiserowitz, L

    1992-05-01

    The hydrophobic faces of single crystals of a series of pairs of racemic and chiral-resolved hydrophobic alpha-amino acids were used as a substrate, onto which water vapor has been cooled to freezing. The morphologies and molecular packing arrangements within each crystal pair are similar but only one of each pair exhibits a polar axis, parallel to the hydrophobic face exposed to water. Those crystals that have a polar axis induce a freezing point higher by 4 degrees to 5 degrees C than the corresponding crystals that do not have a polar axis. The results are interpreted in terms of an electric field mechanism that helps align the water molecules into ice-like clusters en route to crystallization. PMID:1589763

  7. Demonstration of Crystal Structure.

    ERIC Educational Resources Information Center

    Neville, Joseph P.

    1985-01-01

    Describes an experiment where equal parts of copper and aluminum are heated then cooled to show extremely large crystals. Suggestions are given for changing the orientation of crystals by varying cooling rates. Students are more receptive to concepts of microstructure after seeing this experiment. (DH)

  8. Infrared absorption features for tetrahedral ammonia ice crystals

    NASA Technical Reports Server (NTRS)

    West, Robert A.; Orton, Glenn S.; Draine, Bruce T.; Hubbell, Earl A.

    1989-01-01

    An effort has been made to ascertain how particle shape and composition affect the strength and shape of resonant absorption features at 9.4 and 26 microns. A shifting of the peak of the resonance relative to that for spherical particles is noted in the computational results obtained for the extinction cross-sections of 0.5- and 1-micron, volume-equivalent radius tetrahedral NH3 ice crystals that either possessed or lacked foreign cores. It it judged unlikely that small, (less than 5-micron) NH3 particles could be the principal component of the haze in the 300-500 mbar region of Jupiter.

  9. Interference phenomena at backscattering by ice crystals of cirrus clouds.

    PubMed

    Borovoi, Anatoli; Kustova, Natalia; Konoshonkin, Alexander

    2015-09-21

    It is shown that light backscattering by hexagonal ice crystals of cirrus clouds is formed within the physical-optics approximation by both diffraction and interference phenomena. Diffraction determines the angular width of the backscattering peak and interference produces the interference rings inside the peak. By use of a simple model for distortion of the pristine hexagonal shape, we show that the shape distortion leads to both oscillations of the scattering (Mueller) matrix within the backscattering peak and to a strong increase of the depolarization, color, and lidar ratios needed for interpretation of lidar signals. PMID:26406659

  10. Crystallization of CO2 ice at astronomical conditions

    NASA Astrophysics Data System (ADS)

    Escribano, R. M.; Munoz-Caro, G.; Cruz-Diaz, G.; Mate, B.; Rodriguez-Lazcano, Y.

    2013-12-01

    Carbon dioxide is, after water and comparable to carbon monoxide, one of the most abundant frozen molecular species observed in the lines of sight towards many astrophysical media. We present here an experimental and theoretical investigation on carbon dioxide ices, generated in the lab in a range of temperature, density, amorphicity, and growing conditions (1), and simulated via high level theoretical calculations. Amorphous CO2 ice was generated at CAB by deposition onto a CsI substrate at 8 K under ultrahigh vacuum conditions in the 10-11 mbar range. The pressure increase used for the deposition of CO2 was very low, 10-9 mbar, to enable the formation of highly amorphous CO2 ice, at very low deposition rate. The transmittance infrared spectra, collected at several stages of sample growth, from 20 to 360 monolayers, are shown in the Figure. In a different set of experiments performed at IEM, the morphology of the amorphous CO2 ice has been studied using reflexion-absorption infrared (RAIR) spectroscopy. Calculated spectra of amorphous CO2 ice are obtained using the SIESTA code (2). In a first step, crystalline structures are processed by molecular dynamics to generate amorphous samples, which are subsequently relaxed until an equilibrium configuration is reached. The vibrational spectra of the amorphous solids are then calculated. The spectra of amorphous ice can change significantly depending on the density of the sample. An IR band, red-shifted with respect to ?3, has been identified as a witness of pure and amorphous CO2 ice. It vanishes when the sample becomes crystalline, either by temperature increase or by accumulation of increasing number of layers. The absence of this band in the observed spectra of solid CO2 is an indication that there is no pure and amorphous CO2 ice in inter- and circumstellar mantles References 1. Escribano, R., Muñoz Caro, G., Cruz-Díaz, G.A. Rodríguez-Lazcano, Y. and Maté, B., PNAS, accepted for publication, July 2013.. 2. Ordejón, P., Artacho, E., Soler, J.M., Phys. Rev. B, 53, R10441 (1996). Transmission spectra of CO2 ice samples deposited at 8 K, for increasing thickness expressed as monolayer coverage. Spectral regions of ?3 (stretching mode) and ?2 (bending mode), are shown on the left- and right-hand panels, respectively.

  11. 75 FR 8116 - Notice Pursuant to the National Cooperative Research and Production Act of 1993-Ice Crystal...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-02-23

    ...National Cooperative Research and Production Act of 1993--Ice Crystal Consortium Notice is hereby given that, on December 31, 2009...15 U.S.C. 4301 et seq. (``the Act''), the Ice Crystal Consortium (``ICC'') has filed written...

  12. Light Scattering by Ice Crystals Containing Air Bubbles

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Panetta, R. L.; Yang, P.; Bi, L.

    2014-12-01

    The radiative effects of ice clouds are often difficult to estimate accurately, but are very important for interpretation of observations and for climate modeling. Our understanding of these effects is primarily based on scattering calculations, but due to the variability in ice habit it is computationally difficult to determine the required scattering and absorption properties, and the difficulties are only compounded by the need to include consideration of air and carbon inclusions of the sort frequently observed in collected samples. Much of the previous work on effects of inclusions in ice particles on scattering properties has been conducted with variants of geometric optics methods. We report on simulations of scattering by ice crystals with enclosed air bubbles using the pseudo-spectral time domain method (PSTD) and improved geometric optics method (IGOM). A Bouncing Ball Model (BBM) is proposed as a parametrization of air bubbles, and the results are compared with Monte Carlo radiative transfer calculations. Consistent with earlier studies, we find that air inclusions lead to a smoothing of variations in the phase function, weakening of halos, and a reduction of backscattering. We extend these studies by examining the effects of the particular arrangement of a fixed number of bubbles, as well as the effects of splitting a given number of bubbles into a greater number of smaller bubbles with the same total volume fraction. The result shows that the phase function will not change much for stochastic distributed air bubbles. It also shows that local maxima of phase functions are smoothed out for backward directions, when we break bubbles into small ones, single big bubble scatter favors more forward scattering than multi small internal scatters.

  13. The effects of small ice crystals on the infrared radiative properties of cirrus clouds

    NASA Technical Reports Server (NTRS)

    Takano, Y.; Liou, K. N.; Asano, S.; Heymsfield, A.; Minnis, P.

    1990-01-01

    The effects of nonspherical small ice crystals on the IR radiative properties of cirrus clouds are investigated utilizing light scattering properties of spheroidal particles. Employing the anomalous diffraction theory for spheres and results from the exact spheroid scattering program, efficient parameterization equations are developed for calculations of the absorption and scattering properties for small ice crystals. Parameterization formulas are developed for large ice crystals employing results computed from the geometric ray-tracing method and the Fraunhofer diffraction theory for hexagonal crystals and spheroids.

  14. Collecting, shipping, storing, and imaging snow crystals and ice grains with low-temperature scanning electron microscopy.

    PubMed

    Erbe, Eric F; Rango, Albert; Foster, James; Josberger, Edward G; Pooley, Christopher; Wergin, William P

    2003-09-01

    Methods to collect, transport, and store samples of snow and ice have been developed that enable detailed observations of these samples with a technique known as low-temperature scanning electron microscopy (LTSEM). This technique increases the resolution and ease with which samples of snow and ice can be observed, studied, and photographed. Samples are easily collected in the field and have been shipped to the electron microscopy laboratory by common air carrier from distances as far as 5,000 miles. Delicate specimens of snow crystals and ice grains survive the shipment procedures and have been stored for as long as 3 years without undergoing any structural changes. The samples are not subjected to the melting or sublimation artifacts. LTSEM allows individual crystals to be observed for several hours with no detectable changes. Furthermore, the instrument permits recording of photographs containing the parallax information necessary for three-dimensional imaging of the true shapes of snowflakes, snow crystals, snow clusters, ice grains, and interspersed air spaces. This study presents detailed descriptions of the procedures that have been used successfully in the field and the laboratory to collect, ship, store, and image snow crystals and ice grains. PMID:12938115

  15. Collecting, shipping, storing, and imaging snow crystals and ice grains with low-temperature scanning electron microscopy

    USGS Publications Warehouse

    Erbe, E.F.; Rango, A.; Foster, J.; Josberger, E.G.; Pooley, C.; Wergin, W.P.

    2003-01-01

    Methods to collect, transport, and store samples of snow and ice have been developed that enable detailed observations of these samples with a technique known as low-temperature scanning electron microscopy (LTSEM). This technique increases the resolution and ease with which samples of snow and ice can be observed, studied, and photographed. Samples are easily collected in the field and have been shipped to the electron microscopy laboratory by common air carrier from distances as far as 5,000 miles. Delicate specimens of snow crystals and ice grains survive the shipment procedures and have been stored for as long as 3 years without undergoing any structural changes. The samples are not subjected to the melting or sublimation artifacts. LTSEM allows individual crystals to be observed for several hours with no detectable changes. Furthermore, the instrument permits recording of photographs containing the parallax information necessary for three-dimensional imaging of the true shapes of snowflakes, snow crystals, snow clusters, ice grains, and interspersed air spaces. This study presents detailed descriptions of the procedures that have been used successfully in the field and the laboratory to collect, ship, store, and image snow crystals and ice grains. Published 2003 Wiley-Liss, Inc.

  16. Isoconfigurational molecular dynamics study of the kinetics of ice crystal growth.

    PubMed

    Rozmanov, Dmitri; Kusalik, Peter G

    2012-10-01

    Spontaneous self-assembling, such as formation of molecular crystals, is a fascinating topic for investigation. Ability to initiate and control such transformations promises numerous benefits, but our knowledge of underlying mechanisms of such processes is rather limited. The process of freezing of water is an excellent testing ground for such studies. In this paper we report the results of a systematic molecular dynamics study of ice growth at three different temperatures below the melting point initiated from a number of initial interface structures within the isoconfigurational ensemble. It is shown that a specific structure at a growing ice-water interface is able to affect the growth process over a time scale of 1-2 ns. This structural effect can be characterized in terms of relative growth propensities. On the basis of the differences in the shape between isoconfigurational rate distributions and the rate distribution typical of the specific temperature several different kinds of relative growth propensities have been identified. The initial interfacial configurations employed in this work have been assigned using the proposed classification and possible mechanisms of propensity realization have been suggested for selected cases. Results reported in this paper clearly indicate that local structure effects can have significant impact on tendency for a particular ice surface to grow (or melt). The structural effect on ordering propensities is, most probably, a more universal behaviour and might be expected to be seen in other similar problems such as, for example, protein folding. PMID:22903406

  17. 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.

  18. 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.

  19. Comparing model and measured ice crystal concentrations in orographic clouds during the INUPIAQ campaign

    NASA Astrophysics Data System (ADS)

    Farrington, R. J.; Connolly, P. J.; Lloyd, G.; Bower, K. N.; Flynn, M. J.; Gallagher, M. W.; Field, P. R.; Dearden, C.; Choularton, T. W.

    2015-09-01

    This paper assesses the reasons for high ice number concentrations observed in orographic clouds by comparing in-situ measurements from the Ice NUcleation Process Investigation And Quantification field campaign (INUPIAQ) at Jungfraujoch, Switzerland (3570 m a.s.l.) with the Weather Research and Forecasting model (WRF) simulations over real terrain surrounding Jungfraujoch. During the 2014 winter field campaign, between the 20 January and 28 February, the model simulations regularly underpredicted the observed ice number concentration by 103 L-1. Previous literature has proposed several processes for the high ice number concentrations in orographic clouds, including an increased ice nuclei (IN) concentration, secondary ice multiplication and the advection of surface ice crystals into orographic clouds. We find that increasing IN concentrations in the model prevents the simulation of the mixed-phase clouds that were witnessed during the INUPIAQ campaign at Jungfraujoch. Additionally, the inclusion of secondary ice production upwind of Jungfraujoch into the WRF simulations cannot consistently produce enough ice splinters to match the observed concentrations. A surface flux of hoar crystals was included in the WRF model, which simulated ice concentrations comparable to the measured ice number concentrations, without depleting the liquid water content (LWC) simulated in the model. Our simulations therefore suggest that high ice concentrations observed in mixed-phase clouds at Jungfraujoch are caused by a flux of surface hoar crystals into the orographic clouds.

  20. Isomorph invariance of the structure and dynamics of classical crystals

    NASA Astrophysics Data System (ADS)

    Albrechtsen, Dan E.; Olsen, Andreas E.; Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2014-09-01

    This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (fcc) crystalline structure; the slow vacancy-jump dynamics of a defective fcc crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic fcc crystals of particles interacting via the Buckingham pair potential and via a purely repulsive pair potential diverging at a finite separation, an ortho-terphenyl molecular model crystal, and SPC/E hexagonal ice. Except for NaCl and ice, the crystals simulated all have isomorphs. Based on previous simulations of liquid models, we conjecture that crystalline solids with isomorphs include most or all formed by atoms or molecules interacting via metallic or van der Waals forces, whereas covalently bonded or hydrogen-bonded crystals are not expected to have isomorphs; crystals of ions or dipolar molecules constitute a limiting case for which isomorphs are only expected when the Coulomb interactions are relatively weak. We briefly discuss the consequences of the findings for theories of melting and crystallization.

  1. Anchor ice and benthic disturbance in shallow Antarctic waters: interspecific variation in initiation and propagation of ice crystals.

    PubMed

    Denny, Mark; Dorgan, Kelly M; Evangelista, Dennis; Hettinger, Annaliese; Leichter, James; Ruder, Warren C; Tuval, Idan

    2011-10-01

    Sea ice typically forms at the ocean's surface, but given a source of supercooled water, an unusual form of ice--anchor ice--can grow on objects in the water column or at the seafloor. For several decades, ecologists have considered anchor ice to be an important agent of disturbance in the shallow-water benthic communities of McMurdo Sound, Antarctica, and potentially elsewhere in polar seas. Divers have documented anchor ice in the McMurdo communities, and its presence coincides with reduced abundance of the sponge Homaxinella balfourensis, which provides habitat for a diverse assemblage of benthic organisms. However, the mechanism of this disturbance has not been explored. Here we show interspecific differences in anchor-ice formation and propagation characteristics for Antarctic benthic organisms. The sponges H. balfourensis and Suberites caminatus show increased incidence of formation and accelerated spread of ice crystals compared to urchins and sea stars. Anchor ice also forms readily on sediments, from which it can grow and adhere to organisms. Our results are consistent with, and provide a potential first step toward, an explanation for disturbance patterns observed in shallow polar benthic communities. Interspecific differences in ice formation raise questions about how surface tissue characteristics such as surface area, rugosity, and mucus coating affect ice formation on invertebrates. PMID:22042434

  2. Light scattering by absorbing hexagonal ice crystals in cirrus clouds

    NASA Astrophysics Data System (ADS)

    Zhang, Jianyun; Xu, Lisheng

    1995-09-01

    An improved ray-optics theory for single scattering and polarization of hexagonal columns and plates randomly oriented in space has been developed by considering absorption and by using the Chebyshev solution for diffraction integrals. The vector-tracing method and statistics technique of random sampling are employed. The equivalent forms of Snell's law and Fresnel formulas for absorbing ice crystals are derived, and two equivalent optical constants, m` and m", are obtained. Comparison is made of the computed results of our model and the Takano and Liou model for asymmetry factors, single-scattering albedos, and scattering phase matrix elements. Some characteristics of our model are discussed, and these analyses demonstrate that our ray-optics model is practical and much improved.

  3. Crystal structure of pseudoguainolide.

    PubMed

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

    2015-03-01

    The lactone ring in the title mol-ecule, C15H22O3 (systematic name: 3,4a,8-tri-methyl-dodeca-hydro-azuleno[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-methyl-ene C-C bond. The seven-membered ring is based on a twisted boat conformation. No specific inter-actions are noted in the the crystal packing. PMID:25844227

  4. Morphological investigations of disaccharide molecules for growth inhibition of ice crystals

    NASA Astrophysics Data System (ADS)

    Uchida, Tsutomu; Nagayama, Masafumi; Shibayama, Tamaki; Gohara, Kazutoshi

    2007-02-01

    Freezing of solutions including disaccharides (trehalose, sucrose, and maltose) has been investigated by microscopic observations of freeze-fractured replicas using FE-TEM. Three typical features were observed: the smooth surface considered as the ice crystal, fine particles as the precipitated disaccharide molecules, and remaining part as the glass state of the solution. The expanded observations of fine particle and its distribution investigations suggested that it was larger than 10 nm in size and averaged approximately 20-30 nm in diameter. The smallest particle was estimated to include several hundred disaccharide molecules. Based on systematic observations of trehalose solutions regarding concentrations and freezing rates, we concluded that ice crystal growth was inhibited by trehalose molecules. Since the ice crystal size reduced exponentially with increase in trehalose concentration, we could control ice crystal size formed in the frozen material. The growth inhibition of ice crystals with trehalose resulted both from a reduction in the free water in the solution due to a significant hydration effect and from an enhancement of nucleation of the ice crystals. It was confirmed that trehalose was more effective than the other disaccharide solutions examined for inhibiting the growth of ice crystals.

  5. Crystal structure refinement with SHELXL

    SciTech Connect

    Sheldrick, George M.

    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.

  6. Crystal structure refinement with SHELXL.

    PubMed

    Sheldrick, George M

    2015-01-01

    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. PMID:25567568

  7. The capacitance of pristine ice crystals and aggregate snowflakes Christopher David Westbrook

    E-print Network

    Reading, University of

    `screening' by crystals growing in the vicinity of one another has also been investigated. The results clearly show that neighbouring crystals growing on a filament in cloud chamber experiments can stronglyThe capacitance of pristine ice crystals and aggregate snowflakes Christopher David Westbrook

  8. Crystal structure of mandipropamid.

    PubMed

    Park, Hyunjin; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho

    2015-10-01

    In the title compound, C23H22ClNO4 (systematic name: (RS)-2-(4-chloro-phen-yl)-N-{2-[3-meth-oxy-4-(prop-2-yn-1-yl-oxy)phen-yl]eth-yl}-2-(prop-2-yn-yloxy)acetamide), an amide fungicide, the dihedral angle between the chloro-benzene and benzene rings is 65.36?(6)°. In the crystal, N-H?O hydrogen bonds lead to zigzag supra-molecular chains along the c axis (glide symmetry). These are connected into layers by C-H?O and C-H?? inter-actions; the layers stack along the a axis with no specific inter-molecular inter-actions between them. PMID:26594445

  9. 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.

  10. The origins of ice crystals measured in mixed phase clouds at High-Alpine site Jungfraujoch

    NASA Astrophysics Data System (ADS)

    Lloyd, G.; Choularton, T. W.; Bower, K. N.; Gallagher, M. W.; Connolly, P. J.; Flynn, M.; Farrington, R.; Crosier, J.; Schlenczek, O.; Fugal, J.; Henneberger, J.

    2015-07-01

    During the winter of 2013 and 2014 measurements of cloud microphysical properties over a five week period at the high Alpine site Jungfraujoch, Switzerland were carried out as part of the Cloud Aerosol Characterisation Experiments (CLACE) and the Ice Nucleation Process Investigation and Quantification project (INUPIAQ) Measurements of aerosol properties at a second, lower site, Schilthorn, Switzerland, were used as input for a primary ice nucleation scheme to predict ice nuclei concentrations at Jungfraujoch Frequent, rapid transitions in the ice and liquid properties of the clouds at Jungfraujoch were identified that led to large fluctuations in ice mass fractions over temporal scales of seconds to hours. During the measurement period we observed high concentrations of ice particles that exceeded 1000 L-1 at temperatures around -15 °C, verified by multiple instruments These concentrations could not be explained using the usual primary ice nucleation schemes, which predicted ice nucleus concentrations several orders of magnitude smaller than the peak ice crystal number concentrations. Secondary ice production through the Hallet-Mossop process as a possible explanation was ruled out, as the cloud was rarely within the active temperature range for this process It is shown that other mechanisms of secondary ice particle production cannot explain the highest ice particle concentrations. We describe 4 possible mechanisms that could lead to high cloud ice concentrations generated from the snow covered surfaces surrounding the measurement site. Of these we show that hoar frost crystals generated at the cloud enveloped snow surface could be the most important source of cloud ice concentrations Blowing snow was also observed to make significant contributions at higher wind speeds when ice crystal concentrations were < 100 L-1.

  11. 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.

  12. 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.

  13. Understanding cirrus ice crystal number variability for different heterogeneous ice nucleation spectra

    DOE PAGESBeta

    Sullivan, S. C.; Morales Betancourt, R.; Barahona, D.; Nenes, A.

    2015-08-11

    Along with minimizing parameter uncertainty, understanding the cause of temporal and spatial variability of nucleated ice crystal number, Ni, is key to improving the representation of cirrus clouds in climate models. To this end, sensitivities of Ni to input variables like aerosol number and diameter provide valuable information about nucleation regime and efficiency for a given model formulation. Here we use the adjoint model of the Barahona and Nenes cirrus formation parameterization to understand Ni variability for various ice-nucleating particle (INP) spectra. Inputs are generated with the Community Atmosphere Model version 5, and simulations are done with a theoretically-derived spectrum,more »a lab-based empirical spectrum, and two field-based empirical spectra that differ in the nucleation threshold for black carbon aerosol and in the active site density for dust. The magnitude and sign of Ni sensitivity to insoluble aerosol number can be directly linked to nucleation regime and efficiency of various INP. The lab-based spectrum calculates much higher INP efficiencies than field-based ones, which reveals a disparity in aerosol surface properties. Ni sensitivity to temperature tends to be low, due to the compensating effects of temperature on INP spectrum parameters; this low temperature sensitivity regime has been experimentally reported before but never unraveled as done here.« less

  14. Understanding cirrus ice crystal number variability for different heterogeneous ice nucleation spectra

    NASA Astrophysics Data System (ADS)

    Sullivan, S. C.; Morales Betancourt, R.; Barahona, D.; Nenes, A.

    2015-08-01

    Along with minimizing parameter uncertainty, understanding the cause of temporal and spatial variability of nucleated ice crystal number, Ni, is key to improving the representation of cirrus clouds in climate models. To this end, sensitivities of Ni to input variables like aerosol number and diameter provide valuable information about nucleation regime and efficiency for a given model formulation. Here we use the adjoint model of the Barahona and Nenes cirrus formation parameterization to understand Ni variability for various ice-nucleating particle (INP) spectra. Inputs are generated with the Community Atmosphere Model version 5, and simulations are done with a theoretically-derived spectrum, a lab-based empirical spectrum, and two field-based empirical spectra that differ in the nucleation threshold for black carbon aerosol and in the active site density for dust. The magnitude and sign of Ni sensitivity to insoluble aerosol number can be directly linked to nucleation regime and efficiency of various INP. The lab-based spectrum calculates much higher INP efficiencies than field-based ones, which reveals a disparity in aerosol surface properties. Ni sensitivity to temperature tends to be low, due to the compensating effects of temperature on INP spectrum parameters; this low temperature sensitivity regime has been experimentally reported before but never unraveled as done here.

  15. Some effects of ice crystals on the FSSP measurements in mixed phase clouds

    NASA Astrophysics Data System (ADS)

    Febvre, G.; Gayet, J.-F.; Shcherbakov, V.; Gourbeyre, C.; Jourdan, O.

    2012-10-01

    In this paper, we show that in mixed phase clouds, the presence of ice crystals may induce wrong FSSP 100 measurements interpretation especially in terms of particle size and subsequent bulk parameters. The presence of ice crystals is generally revealed by a bimodal feature of the particle size distribution (PSD). The combined measurements of the FSSP-100 and the Polar Nephelometer give a coherent description of the effect of the ice crystals on the FSSP-100 response. The FSSP-100 particle size distributions are characterized by a bimodal shape with a second mode peaked between 25 and 35 ?m related to ice crystals. This feature is observed with the FSSP-100 at airspeed up to 200 m s-1 and with the FSSP-300 series. In order to assess the size calibration for clouds of ice crystals the response of the FSSP-100 probe has been numerically simulated using a light scattering model of randomly oriented hexagonal ice particles and assuming both smooth and rough crystal surfaces. The results suggest that the second mode, measured between 25 ?m and 35 ?m, does not necessarily represent true size responses but corresponds to bigger aspherical ice particles. According to simulation results, the sizing understatement would be neglected in the rough case but would be significant with the smooth case. Qualitatively, the Polar Nephelometer phase function suggests that the rough case is the more suitable to describe real crystals. Quantitatively, however, it is difficult to conclude. A review is made to explore different hypotheses explaining the occurrence of the second mode. However, previous cloud in situ measurements suggest that the FSSP-100 secondary mode, peaked in the range 25-35 ?m, is likely to be due to the shattering of large ice crystals on the probe inlet. This finding is supported by the rather good relationship between the concentration of particles larger than 20 ?m (hypothesized to be ice shattered-fragments measured by the FSSP) and the concentration of (natural) ice particles (CPI data). In mixed cloud, a simple estimation of the number of ice crystals impacting the FSSP inlet shows that the ice crystal shattering effect is the main factor in observed ice production.

  16. Radiostratigraphy and age structure of the Greenland Ice Sheet

    E-print Network

    MacGregor, Joe

    Radiostratigraphy and age structure of the Greenland Ice Sheet Joseph A. MacGregor1 , Mark A reflections are used to generate a gridded age volume for most of the ice sheet and also to determine at Austin, Austin, Texas, USA, 4 Center for Remote Sensing of Ice Sheets, The University of Kansas, Lawrence

  17. Crystal structure of fenbuconazole

    PubMed Central

    Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho

    2015-01-01

    In the title compound, C19H17ClN4 [systematic name: (RS)-4-(4-chloro­phen­yl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmeth­yl)butyro­nitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chloro­phenyl and triazole rings are 32.77?(5) and 32.97?(5)°, respectively. The C—C—C—C linkage between the tertiary C atom and the benzene ring has an anti orientation [torsion angle = 174.47?(12)°]. In the crystal, C—H?N hydrogen bonds and very weak C—Cl?? inter­actions [Cl?? = 3.7892?(9)?Å] link adjacent mol­ecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak ?–? inter­actions [centroid–centroid separation = 3.8597?(9)?Å], resulting in a three-dimensional architecture. PMID:26396902

  18. 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

  19. Crystal structure of chlorfluazuron

    PubMed Central

    Cho, Seonghwa; Kim, Jineun; Lee, Sangjin; Kim, Tae Ho

    2015-01-01

    The title compound (systematic name: 1-{3,5-di­chloro-4-[3-chloro-5-(tri­fluoro­meth­yl)pyridin-2-yl­oxy]phen­yl}-3-(2,6-difluoro­benzo­yl)urea), C20H9Cl3F5N3O3, is a benzoyl­phenyl­urea insecticide. The dihedral angles between the planes of the central di­chloro­phenyl and the terminal di­fluoro­phenyl and chloro­pyridyl rings are 79.51?(6) and 78.84 6)°, respectively. In the crystal, pairs of N—H?O hydrogen bonds link adjacent mol­ecules, forming R 2 2(8) inversion dimers. In addition, the dimers are linked by short F?Cl [3.1060?(16)?Å] and Cl?Cl [3.2837?(7)?Å] contacts, as well as weak inter­molecular ?–? inter­actions [ring centroid separation = 3.6100?(11) and 3.7764?(13)?Å], resulting in a two-dimensional architecture parallel to (111). PMID:25705506

  20. Crystal structure of difenoconazole.

    PubMed

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

    2014-11-01

    In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl 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 mol-ecules, 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

  1. 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.

  2. 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.

  3. Cloud chamber experiments on the origin of ice crystal complexity in cirrus clouds

    NASA Astrophysics Data System (ADS)

    Schnaiter, M.; Järvinen, E.; Vochezer, P.; Abdelmonem, A.; Wagner, R.; Jourdan, O.; Mioche, G.; Shcherbakov, V. N.; Schmitt, C. G.; Tricoli, U.; Ulanowski, Z.; Heymsfield, A. J.

    2015-11-01

    This study reports on the origin of ice crystal complexity and its influence on the angular light scattering properties of cirrus clouds. Cloud simulation experiments were conducted at the AIDA (Aerosol Interactions and Dynamics in the Atmosphere) cloud chamber of the Karlsruhe Institute of Technology (KIT). A new experimental procedure was applied to grow and sublimate ice particles at defined super- and subsaturated ice conditions and for temperatures in the -40 to -60 °C range. The experiments were performed for ice clouds generated via homogeneous and heterogeneous initial nucleation. Ice crystal complexity was deduced from measurements of spatially resolved single particle light scattering patterns by the latest version of the Small Ice Detector (SID-3). It was found that a high ice crystal complexity is dominating the microphysics of the simulated clouds and the degree of this complexity is dependent on the available water vapour during the crystal growth. Indications were found that the crystal complexity is influenced by unfrozen H2SO4/H2O residuals in the case of homogeneous initial ice nucleation. Angular light scattering functions of the simulated ice clouds were measured by the two currently available airborne polar nephelometers; the Polar Nephelometer (PN) probe of LaMP and the Particle Habit Imaging and Polar Scattering (PHIPS-HALO) probe of KIT. The measured scattering functions are featureless and flat in the side- and backward scattering directions resulting in low asymmetry parameters g around 0.78. It was found that these functions have a rather low sensitivity to the crystal complexity for ice clouds that were grown under typical atmospheric conditions. These results have implications for the microphysical properties of cirrus clouds and for the radiative transfer through these clouds.

  4. 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

  5. Crystal structure of guggulsterone Z

    SciTech Connect

    Gupta, V. K. Bandhoria, P.; Gupta, B. D.; Gupta, K. K.

    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.

  6. Characterizing ice crystal growth behavior under electric field using phase field method.

    PubMed

    He, Zhi Zhu; Liu, Jing

    2009-07-01

    In this article, the microscale ice crystal growth behavior under electrostatic field is investigated via a phase field method, which also incorporates the effects of anisotropy and thermal noise. The multiple ice nuclei's competitive growth as disclosed in existing experiments is thus successfully predicted. The present approach suggests a highly efficient theoretical tool for probing into the freeze injury mechanisms of biological material due to ice formation during cryosurgery or cryopreservation process when external electric field was involved. PMID:19640138

  7. Polarimetric radar observations of the growth of highlyaligned ice crystals in the presence of supercooled water

    E-print Network

    Hogan, Robin

    of differential reflectivity (up to 6 dB) in stratiform ice clouds, and are shown to coincide with the presence Differential reflectivity (Z DR ) is defined as the ratio of radar re­ flectivity factor measured at horizontalPolarimetric radar observations of the growth of highly­aligned ice crystals in the presence

  8. Diamond-structured photonic crystals.

    PubMed

    Maldovan, Martin; Thomas, Edwin L

    2004-09-01

    Certain periodic dielectric structures can prohibit the propagation of light for all directions within a frequency range. These 'photonic crystals' allow researchers to modify the interaction between electromagnetic fields and dielectric media from radio to optical wavelengths. Their technological potential, such as the inhibition of spontaneous emission, enhancement of semiconductor lasers, and integration and miniaturization of optical components, makes the search for an easy-to-craft photonic crystal with a large bandgap a major field of study. This progress article surveys a collection of robust complete three-dimensional dielectric photonic-bandgap structures for the visible and near-infrared regimes based on the diamond morphology together with their specific fabrication techniques. The basic origin of the complete photonic bandgap for the 'champion' diamond morphology is described in terms of dielectric modulations along principal directions. Progress in three-dimensional interference lithography for fabrication of near-champion diamond-based structures is also discussed. PMID:15343291

  9. The structure of internal stresses in the uncompacted ice cover

    SciTech Connect

    Sukhorukov, K.K.

    1995-12-31

    Interactions between engineering structures and sea ice cover are associated with an inhomogeneous space/time field of internal stresses. Field measurements (e.g., Coon, 1989; Tucker, 1992) have revealed considerable local stresses depending on the regional stress field and ice structure. These stresses appear in different time and space scales and depend on rheologic properties of the ice. To estimate properly the stressed state a knowledge of a connection between internal stress components in various regions of the ice cover is necessary. To develop reliable algorithms for estimates of ice action on engineering structures new experimental data are required to take into account both microscale (comparable with local ice inhomogeneities) and small-scale (kilometers) inhomogeneities of the ice cover. Studies of compacted ice (concentration N is nearly 1) are mostly important. This paper deals with the small-scale spatial distribution of internal stresses in the interaction zone between the ice covers of various concentrations and icebergs. The experimental conditions model a situation of the interaction between a wide structure and the ice cover. Field data on a drifting ice were collected during the Russian-US experiment in Antarctica WEDDELL-I in 1992.

  10. Mechanisms of Dendrites Occurrence during Crystallization: Features of the Ice Crystals Formation

    E-print Network

    Mark E. Perel'man; Galina M. Rubinstein; Vitali A. Tatartchenko

    2008-02-29

    Dendrites formation in the course of crystallization presents very general phenomenon, which is analyzed in details via the example of ice crystals growth in deionized water. Neutral molecules of water on the surface are combined into the double electric layer (DEL) of oriented dipoles; its field reorients approaching dipoles with observable radio-emission in the range of 150 kHz. The predominant attraction of oriented dipoles to points of gradients of this field induces dendrites growth from them, e.g. formation of characteristic form of snowflakes at free movement of clusters through saturated vapor in atmosphere. The constant electric field strengthens DELs' field and the growth of dendrites. Described phenomena should appear at crystallization of various substances with dipole molecules, features of radio-emission can allow the monitoring of certain processes in atmosphere and in technological processes. Crystallization of particles without constant moments can be stimulated by DELs of another nature with attraction of virtual moments of particles to gradients of fields and corresponding dendrites formation.

  11. The effects of small ice crystals on the infrared radiative properties of cirrus clouds

    NASA Technical Reports Server (NTRS)

    Takano, Y.; Liou, K. N.; Asano, S.; Heymsfield, A.; Minnis, P.

    1990-01-01

    To be successful in the development of satellite retrieval methodologies for the determination of cirrus cloud properties, we must have fundamental scattering and absorption data on nonspherical ice crystals that are found in cirrus clouds. Recent aircraft observations (Platt et al. 1989) reveal that there is a large amount of small ice particles, on the order of 10 micron, in cirrus clouds. Thus it is important to explore the potential differences in the scattering and absorption properties of ice crystals with respect to their sizes and shapes. In this study the effects of nonspherical small ice crystals on the infrared radiative properties of cirrus clouds are investigated using light scattering properties of spheroidal particles. In Section 2, using the anomalous diffraction theory for spheres and results from the exact spheroid scattering program, efficient parameterization equations are developed for calculations of the scattering and absorption properties for small ice crystals. Parameterization formulas are also developed for large ice crystals using results computed from the geometric ray-tracing technique and the Fraunhofer diffraction theory for spheroids and hexagonal crystals. This is presented in Section 3. Finally, applications to the satellite remote sensing are described in Section 4.

  12. Retrieval of Cloud Phase and Ice Crystal Habit from Satellite Data

    SciTech Connect

    McFarlane, Sally A.; Marchand, Roger T.; Ackerman, Thomas P.

    2004-07-19

    Knowledge of cloud phase (liquid or ice) and crystal habit are of fundamental importance to both remote sensing and climate simulations. Using water droplets instead of ice crystals in retrieving cloud properties from satellite data can lead to errors in the retrieval of cloud height, optical thickness, and microphysical properties. Satellite retrievals of microphysical properties are also influenced by the crystal habit used in the retrieval, either indirectly via an assumed phase function or directly via assumed profiles of ice crystal habits. Realistic treatment of ice cloud radiative and microphysical properties, which depend on crystal habit, is important in climate simulations, especially in tropical anvil regions. In this work, we present a method for retrieving cloud phase and the dominant ice crystal habit from radiances measured by the Multi-angle Imaging Spectro-Radiometer (MISR) and the Moderate Resolution Imaging Spectroradiometer (MODIS). The shape of an atmospheric particle affects the scattering of light such that water droplets and ice crystals of various habits have somewhat different phase functions. Consequently the radiances measured by the MISR instrument, which observes light scattered from the same cloud at nine different viewing angles, are functions of the crystal shape. In principle, the measured angular radiance pattern can be used to infer the crystal shape. In this work, we present initial results from a cloud phase and ice crystal habit retrieval based on combining the MISR multi-angular visible wavelength measurements with MODIS shortwave infrared measurements. The nine angular measurements provided by the MISR cameras allow a wide range of scattering angles to be viewed in a single scene, which provides sensitivity to particle habit. The presence of the MODIS instrument on the same satellite allows additional information on particle size to be incorporated into the retrievals. Results of the retrieval method are presented for several case studies over the continental United States. Cloud phase can be determined from the MISR angular measurements alone, due to the large differences in the phase functions of water droplets and ice crystals. By combining the MISR and MODIS measurements, crystal habit, effective radius, and optical depth can be inferred simultaneously for ice clouds. Comparisons with ground-based retrieval methods and semi-coincident in situ data illustrate that the retrieved crystal habits and sizes are reasonable.

  13. Arabidopsis thaliana ICE2 gene: phylogeny, structural evolution and functional diversification from ICE1.

    PubMed

    Kurbidaeva, Amina; Ezhova, Tatiana; Novokreshchenova, Maria

    2014-12-01

    The ability to tolerate environmental stresses is crucial for all living organisms, and gene duplication is one of the sources for evolutionary novelties. Arabidopsis thaliana INDUCER OF CBF EXPRESSION1 and 2 (ICE1 and ICE2) encode MYC-type bHLH (basic helix-loop-helix) transcription factors. They confer cold stress tolerance by induction of the CBF/DREB1 regulon and regulate stomata formation. Although ICE2 is closely related to ICE1, its origin and role in cold response remains uncertain. Here, we used a bioinformatics/phylogenetic approach to uncover the ICE2 evolutionary history, structural evolution and functional divergence from the putative ancestral gene. Sequence diversification from ICE1 included the gain of cis-acting elements in ICE2 promoter sequence that may provide meristem-specific and defense-related gene expression. By analyzing transgenic Arabidopsis lines with ICE2 over-expression we showed that it contributes to stomata formation, flowering time regulation and cold response. Constitutive ICE2 expression led to induced meristem freezing tolerance, resulting from activation of CBF1 and CBF3 genes and ABA biosynthesis by NCED3 induction. We presume that ICE2 gene has originated from a duplication event about 17.9MYA followed by sub- and neofunctionalization of the ancestral ICE1 gene. Moreover, we predict its role in pathogen resistance and flowering time regulation. PMID:25443829

  14. A theoretical spongy spray icing model with surficial structure

    NASA Astrophysics Data System (ADS)

    Blackmore, R. Z.; Lozowski, E. P.

    In an attempt to improve the predictive capability of atmospheric icing models, we have developed a theoretical model of spongy ice formation, including the surficial morphology under a falling supercooled liquid film. A steady-state model of freshwater spongy spray icing for a stationary vertical cylinder is presented. A falling film submodel accounts for the flow of excess liquid on the icing surface. Traditional heat and mass balance equations at the outer surface of the falling film are formulated, along with heat and mass balances for the falling film and for the dendritic freezing zone. The rate of advance of the icing interface is calculated by analogy with the rate of advance of freely-growing ice crystals in bulk supercooled liquid. This allows, for the first time, the prediction of ice accretion flux and accretion sponginess, for a specific icing configuration and environmental conditions. An analysis of the model's sensitivity to spray temperature reveals that spray supercooling enhances both the rate of accretion and its sponginess. A comparison of the model's performance with experiments shows rather good agreement, and suggests that further research into the nature of the icing surface and its effect on the accreted ice is warranted.

  15. Influences of Ice Crystal Number Concentrations and Habits on Arctic Mixed-Phase Cloud Dynamics

    NASA Astrophysics Data System (ADS)

    Komurcu, Muge

    2015-07-01

    Mixed-phase clouds are frequently present in the Arctic atmosphere, and strongly affect the surface energy budget. In this study, the influences of ice crystal number concentrations and crystal growth habits on the Arctic mixed-phase cloud microphysics and dynamics are investigated for internally and externally driven cloud systems using an eddy-resolving model. Separate simulations are performed with increasing ice concentrations and different ice crystal habits. It is found that the habit influence on cloud microphysics and dynamics is as pronounced as increasing the ice crystal concentrations for internally driven clouds and more dominant for externally driven clouds. Habit influence can lead to a 10 % reduction in surface incident longwave radiation flux. Sensitivity tests are performed to identify the interactions between processes affecting cloud dynamics that allow for persistent clouds (i.e., the radiative cooling at cloud top, ice precipitation stabilization at cloud-base). When cloud-base stabilization influences of ice precipitation are weak, cloud dynamics is more sensitive to radiative cooling. Additional sensitivity simulations are done with increasing surface latent and sensible heat fluxes to identify the influences of external forcing on cloud dynamics. It is found that the magnitude of cloud circulations for an externally driven cloud system with strong precipitation and weak surface fluxes is similar to a weakly precipitating, optically thick, internally driven cloud. For cloud systems with intense ice precipitation obtained through either increasing ice crystal concentrations or assuming ice crystal shapes that grow rapidly and fall fast, the cloud layer may collapse despite the moistening effect of surface fluxes.

  16. 1. Understanding crystal structures: How are more complex crystal structures built up from simpler ones.

    E-print Network

    Bigelow, Stephen

    1. Understanding crystal structures: How are more complex crystal structures built up from simpler http://www.mrl.ucsb.edu/~seshadri +++ seshadri@mrl.ucsb.edu #12;1. Understanding crystal structures: How are more complex crystal structures built up from simpler ones. http

  17. Morphology of diesel soot residuals from supercooled water droplets and ice crystals: implications for optical properties

    NASA Astrophysics Data System (ADS)

    China, Swarup; Kulkarni, Gourihar; Scarnato, Barbara V.; Sharma, Noopur; Pekour, Mikhail; Shilling, John E.; Wilson, Jacqueline; Zelenyuk, Alla; Chand, Duli; Liu, Shang; Aiken, Allison C.; Dubey, Manvendra; Laskin, Alexander; Zaveri, Rahul A.; Mazzoleni, Claudio

    2015-11-01

    Freshly emitted soot particles are fractal-like aggregates, but atmospheric processes often transform their morphology. Morphology of soot particles plays an important role in determining their optical properties, life cycle and hence their effect on Earth’s radiative balance. However, little is known about the morphology of soot particles that participated in cold cloud processes. Here we report results from laboratory experiments that simulate cold cloud processing of diesel soot particles by allowing them to form supercooled droplets and ice crystals at ?20 and ?40 °C, respectively. Electron microscopy revealed that soot residuals from ice crystals were more compact (roundness ?0.55) than those from supercooled droplets (roundness ?0.45), while nascent soot particles were the least compact (roundness ?0.41). Optical simulations using the discrete dipole approximation showed that the more compact structure enhances soot single scattering albedo by a factor up to 1.4, thereby reducing the top-of-the-atmosphere direct radiative forcing by ?63%. These results underscore that climate models should consider the morphological evolution of soot particles due to cold cloud processing to improve the estimate of direct radiative forcing of soot.

  18. Morphology Of Diesel Soot Residuals From Supercooled Water Droplets And Ice Crystals: Implications For Optical Properties

    SciTech Connect

    China, Swarup; Kulkarni, Gourihar; Scarnatio, Barbara; Sharma, Noopur; Pekour, Mikhail S.; Shilling, John E.; Wilson, Jacqueline M.; Zelenyuk, Alla; Chand, Duli; Liu, Shang; Aiken, Allison; Dubey, Manvendra K.; Laskin, Alexander; Zaveri, Rahul A.; Mazzoleni, Claudio

    2015-11-04

    Freshly emitted soot particles are fractal-like aggregates, but atmospheric processing often transforms their morphology. Morphology of soot particles plays an important role in determining their optical properties, life cycle and hence their effect on Earth’s radiative balance. However, little is known about the morphology of soot particles that participated in cold cloud processes. Here we report results from laboratory experiments that simulate cold cloud processing of diesel soot particles by allowing them to form supercooled droplets and ice crystals at -20 and -40°C, respectively. Electron microscopy revealed that soot residuals from ice crystals were more compact (roundness~0.55) than those from supercooled droplets (roundness ~0.45), while nascent soot particles were the least compact (roundness~0.41). Optical simulations using the discrete dipole approximation showed that the more compact structure enhances soot single scattering albedo by a factor up to 1.4, thereby reducing the top-of-the-atmosphere direct radiative forcing by ~63%. These results underscore that climate models should consider the morphological evolution of soot particles due to cold cloud processing to improve the estimate of direct radiative forcing of soot.

  19. 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

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

    SciTech Connect

    Shaw, Raymond A.

    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.

  1. Structural colours through photonic crystals

    NASA Astrophysics Data System (ADS)

    McPhedran, R. C.; Nicorovici, N. A.; McKenzie, D. R.; Rouse, G. W.; Botten, L. C.; Welch, V.; Parker, A. R.; Wohlgennant, M.; Vardeny, V.

    2003-10-01

    We discuss two examples of living creatures using photonic crystals to achieve iridescent colouration. The first is the sea mouse (Aphroditidae, Polychaeta), which has a hexagonal close packed structure of holes in its spines and lower-body felt, while the second is the jelly fish Bolinopsis infundibulum, which has an oblique array of high index inclusions in its antennae. We show by measurements and optical calculations that both creatures can achieve strong colours despite having access only to weak refractive index contrast.

  2. Module: Material Structure Focus: Hydrogen Bonding & Crystallization.

    E-print Network

    Rowley, Clarence W.

    and demonstrate the process of growing crystals. Materials: Water Copper Sulfate Cup Petri Dish Petri Dish Water sulfate in each Petri dish to act as a "seed" crystal. I came across another crystal growing exerciseModule: Material Structure Focus: Hydrogen Bonding & Crystallization. Duration: 43 minute period

  3. Spray-ice islands evaluated for Arctic-drilling structures

    SciTech Connect

    Juvkam-Wold, H.C.

    1986-04-21

    Comparisons of spray-ice drilling structures for the Beaufort Sea with drilling structures presently in use there show that over a wide range of water depths drilling from spray-ice islands offers significant benefits over the existing alternatives. Both technical and economic comparisons were made. In a water depth of 50 ft, a gravel island for drilling an exploration hole would likely cost between $40 and $60 million. A spray-ice island in the same location would cost less than $10 million. ''Spray-ice'' as used in this article refers to ice made by pumping sea water high up into the air for rapid heat transfer and freezing. The resulting ice has a granular structure and is quite porous.

  4. Ice-binding proteins: a remarkable diversity of structures for stopping and starting ice growth.

    PubMed

    Davies, Peter L

    2014-11-01

    Antifreeze proteins (AFPs) were discovered in marine fishes that need protection from freezing. These ice-binding proteins (IBPs) are widespread across biological kingdoms, and their functions include freeze tolerance and ice adhesion. Consistent with recent independent evolution, AFPs have remarkably diverse folds that rely heavily on hydrogen- and disulfide-bonding. AFP ice-binding sites are typically flat, extensive, relatively hydrophobic, and are thought to organize water into an ice-like arrangement that merges and freezes with the quasi-liquid layer next to the ice lattice. In this article, the roles, properties, and structure-function interactions of IBPs are reviewed, and their relationship to ice nucleation proteins, which promote freezing at high subzero temperatures, is explored. PMID:25440715

  5. Experimental investigation of the interactions of hyperactive antifreeze proteins with ice crystals

    NASA Astrophysics Data System (ADS)

    Celik, Yeliz

    Antifreeze proteins (AFPs) evolved in cold-adapted organisms and serve to protect them against freezing cold conditions by arresting ice crystal growth and inhibiting ice recrystallization. The freezing point depression by AFPs is defined as thermal hysteresis (TH) and AFPs are classified as hyperactive (hypAFPs) and moderate according to their TH activities. The mechanism of action of AFPs is not well understood. In particular, it is not clear what determines the concentration dependence of TH and whether the binding of AFP to ice is irreversible. Additionally, it is not known why some types of AFP are hyperactive compared to others and it was suggested that hyperactivity might be related to basal plane affinity of hypAFP to ice. The present study utilizes the techniques of microfluidic devices and fluorescence microscopy to study the interaction of AFPs with ice crystals. With novel temperature controlled microfluidic devices, we showed the accumulation and affinity of hypAFPs on the basal plane of ice. This supports the view that hypAFPs adhere to the basal plane. Additionally, for the first time in literature, small ice crystals of 30-50 mum sizes covered with adsorbed GFP tagged hypAFPs were stabilized in supercooled non-AFP solutions for hours with no observed ice growth in temperature controlled microfluidic devices. Repeated TH experiments of ice crystals incubated in AFP solutions before and after the exchange of liquids in microfluidic devices gave the same TH activity. This finding clarifies our understanding of concentration dependence of TH. Furthermore, we found that hypAFPs protect ice against melting as well as freezing, resulting in superheated ice. Ice crystals were superheated up to 0.5°C above their equilibrium melting temperatures and remained stable in this superheated state for hours. Measurements of fast melting velocities added additional evidence to the observed superheating of ice in AFP solutions. The experimental results of the current study provide strong evidence that AFPs bind to ice surfaces via irreversible binding. We have demonstrated that the use of microfluidics in combination with fluorescence microscopy is a valuable technique to study the binding mechanisms of AFPs and the concentration dependence of AFP activity.

  6. Antifreeze effect of carboxylated ?-poly-L-lysine on the growth kinetics of ice crystals.

    PubMed

    Vorontsov, Dmitry A; Sazaki, Gen; Hyon, Suong-Hyu; Matsumura, Kazuaki; Furukawa, Yoshinori

    2014-08-28

    Some biological substances control the nucleation and growth of inorganic crystals. Antifreeze proteins, which prohibit ice crystal growth in living organisms, promise are also important as biological antifreezes for medical applications and in the frozen food industries. In this work, we investigated the crystallization of ice in the presence of a new cryoprotector, carboxylated ?-poly-L-lysine (COOH-PLL). In order to reveal the characteristics and the mechanism of its antifreeze effect, free-growth experiments of ice crystals were carried out in solutions with various COOH-PLL concentrations and degrees of supercooling, and the depression of the freezing point and growth rates of the tips of ice dendrites were obtained using optical microscopy. Hysteresis of growth rates and depression of the freezing point was revealed in the presence of COOH-PLL. The growth-inhibition effect of COOH-PLL molecules could be explained on the basis of the Gibbs-Thomson law and the use of Langmuir's adsorption isotherm. Theoretical kinetic curves for hysteresis calculated on the basis of Punin-Artamonova's model were in good agreement with experimental data. We conclude that adsorption of large biological molecules in the case of ice crystallization has a non-steady-state character and occurs more slowly than the process of embedding of crystal growth units. PMID:25113284

  7. Technical Note: Formation of airborne ice crystals in a wall independent reactor (WIR) under atmospheric conditions

    NASA Astrophysics Data System (ADS)

    Fries, E.; Haunold, W.; Starokozhev, E.; Palitzsch, K.; Sitals, R.; Jaeschke, W.; Püttmann, W.

    2008-07-01

    Both, gas and particle scavenging contribute to the transport of organic compounds by ice crystals in the troposphere. To simulate these processes an experimental setup was developed to form airborne ice crystals under atmospheric conditions. Experiments were performed in a wall independent reactor (WIR) installed in a walk-in cold chamber maintained constantly at -20°C. Aerosol particles were added to the carrier gas of ambient air by an aerosol generator to allow heterogeneous ice formation. Temperature variations and hydrodynamic conditions of the WIR were investigated to determine the conditions for ice crystal formation and crystal growth by vapour deposition. In detail, the dependence of temperature variations from flow rate and temperature of the physical wall as well as temperature variations with an increasing reactor depth were studied. The conditions to provide a stable aerosol concentration in the carrier gas flow were also studied. The temperature distribution inside the reactor was strongly dependent on flow rate and physical wall temperature. At an inlet temperature of -20°C, a flow rate of 30 L•min-1 and a physical wall temperature of +5°C turned out to provide ideal conditions for ice formation. At these conditions a sharp and stable laminar down draft "jet stream" of cold air in the centre of the reactor was produced. Temperatures measured at the chamber outlet were kept well below the freezing point in the whole reactor depth of 1.0 m. Thus, melting did not affect ice formation and crystal growth. The maximum residence time for airborne ice crystals was calculated to at 40 s. Ice crystal growth rates increased also with increasing reactor depth. The maximum ice crystal growth rate was calculated at 2.82 mg• s-1. Further, the removal efficiency of the cleaning device for aerosol particles was 99.8% after 10 min. A reliable particle supply was attained after a preliminary lead time of 15 min. Thus, the minimum lead time was determined at 25 min. Several test runs revealed that the WIR is suitable to perform experiments with airborne ice crystals.

  8. Polarimetric Signatures from Ice Crystals Observed at 95 GHz in Winter Clouds. Part I: Dependence on Crystal Form.

    NASA Astrophysics Data System (ADS)

    Wolde, Mengistu; Vali, Gabor

    2001-04-01

    Based on observations made with an airborne 95-GHz polarimetric cloud radar and in situ microphysical probes, the dependence of ZDR and linear depolarization ratio (LDR) values on ice crystal type and radar beam orientation was examined. Distinct ranges of ZDR and LDR values at various radar beam orientations were identified for simple planar and columnar crystals and for melting particles. The results also show that, based on ZDR and LDR values for different beam orientations, dendritic crystals can be distinguished from simpler hexagonal and branched crystals. Polarimetric signatures are almost exclusively associated with unrimed or slightly rimed crystals, therefore the presence of such signatures can help to identify cloud regions where such crystals dominate. The data generally agrees with previously reported results, though some differences are also noted. The observed ZDR and LDR values for simple crystal types are in reasonable agreement with theoretical predictions.

  9. Compound structure one-dimensional photonic crystal

    E-print Network

    Wu, Xiang-Yao; Liu, Xiao-Jing; Liang, Yu; Wang, Zhi-Guo; Fang, Yun-Tuan

    2015-01-01

    In this paper, we have proposed a new compound structure one-dimensional photonic crystal, which include series connection, parallel connection and positive and negative feedback compound structure photonic crystal. We have studied their transmission characteristics and obtained some new results, which should be help to design new type optical devices, such as optical amplifier, photonic crystal laser and so on.

  10. The American Mineralogist Crystal Structure Database is a compilation of every crystal structure potentially of

    E-print Network

    Downs, Robert T.

    ABSTRACT The American Mineralogist Crystal Structure Database is a compilation of every crystal for instructors, allowing direct access to crystal structures of almost any mineral, and many at various, instructors, and researchers to easily access various crystal structures. Suggestions for using the database

  11. Photonic crystal fiber monitors for intracellular ice formation

    NASA Astrophysics Data System (ADS)

    Battinelli, Emily; Reimlinger, Mark; Wynne, Rosalind

    2012-04-01

    An all-silica steering wheel photonic crystal fiber (SW-PCF) device with real-time analysis for cellular temperature sensing is presented. Results are provided for water-filled SW-PCF fibers experiencing cooling down near -40°C. Cellular temperature sensors with fast response times are of interest particularly to the study of cryopreservation, which has been influential in applications such as tissue preservation, food quality control, genetic engineering, as well as drug discovery and in- vitro toxin testing. Results of this investigation are relevant to detection of intracellular ice formation (IIF) and better understanding cell freezing at very low temperatures. IIF detection is determined as a function of absorption occurring within the core of the SW-PCF. The SW-PCF has a 3.3?m core diameter, 125?m outer diameter and steering wheel-like air hole pattern with triangular symmetry, with a 20?m radius. One end of a 0.6m length of the SW-PCF is placed between two thermoelectric coolers, filled with ~0.1?L water. This end is butt coupled to a 0.5m length of single mode fiber (SMF), the distal end of the fiber is then inserted into an optical spectrum analyzer. A near-IR light source is guided through the fiber, such that the absorption of the material in the core can be measured. Spectral characteristics demonstrated by the optical absorption of the water sample were present near the 1300-1700nm window region with strongest peaks at 1350, 1410 and 1460nm, further shifting of the absorption peaks is possible at cryogenic temperatures making this device suitable for IIF monitoring applications.

  12. STRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis

    E-print Network

    Suh, Dae-Yeon

    STRUCTURE NOTE Crystal Structure of Stilbene Synthase From Arachis hypogaea Yasuhito Shomura,1, respectively. The crystal structure and molecu- lar mechanism of CHS from Medicago sativa (alfalfa) have was not clear. More recently, the crystal structure of STS from Pinus silvestris (pine) was reported

  13. The Ice Selective Inlet: a novel technique for exclusive extraction of pristine ice crystals in mixed-phase clouds

    NASA Astrophysics Data System (ADS)

    Kupiszewski, P.; Weingartner, E.; Vochezer, P.; Bigi, A.; Rosati, B.; Gysel, M.; Schnaiter, M.; Baltensperger, U.

    2014-12-01

    Climate predictions are affected by high uncertainties partially due to an insufficient knowledge of aerosol-cloud interactions. One of the poorly understood processes is formation of mixed-phase clouds (MPCs) via heterogeneous ice nucleation. Field measurements of the atmospheric ice phase in MPCs are challenging due to the presence of supercooled liquid droplets. The Ice Selective Inlet (ISI), presented in this paper, is a novel inlet designed to selectively sample pristine ice crystals in mixed-phase clouds and extract the ice residual particles contained within the crystals for physical and chemical characterisation. Using a modular setup composed of a cyclone impactor, droplet evaporation unit and pumped counterflow virtual impactor (PCVI), the ISI segregates particles based on their inertia and phase, exclusively extracting small ice particles between 5 and 20 ?m in diameter. The setup also includes optical particle spectrometers for analysis of the number size distribution and shape of the sampled hydrometeors. The novelty of the ISI is a droplet evaporation unit, which separates liquid droplets and ice crystals in the airborne state, thus avoiding physical impaction of the hydrometeors and limiting potential artifacts. The design and validation of the droplet evaporation unit is based on modelling studies of droplet evaporation rates and computational fluid dynamics simulations of gas and particle flows through the unit. Prior to deployment in the field, an inter-comparison of the WELAS optical particle size spectrometers and a characterisation of the transmission efficiency of the PCVI was conducted in the laboratory. The ISI was subsequently deployed during the Cloud and Aerosol Characterisation Experiment (CLACE) 2013 - an extensive international field campaign encompassing comprehensive measurements of cloud microphysics, as well as bulk aerosol, ice residual and ice nuclei properties. The campaign provided an important opportunity for a proof of concept of the inlet design. In this work we present the setup of the ISI, including the modelling and laboratory characterisation of its components, as well as a case study demonstrating the ISI performance in the field during CLACE 2013.

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

    SciTech Connect

    Donius, Amalie E.; Obbard, Rachel W.; Burger, Joan N.; Hunger, Philipp M.; Baker, Ian; Doherty, Roger D.; Wegst, Ulrike G.K.

    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.

  15. Crystal structure of lignin peroxidase.

    PubMed Central

    Edwards, S L; Raag, R; Wariishi, H; Gold, M H; Poulos, T L

    1993-01-01

    The crystal structure of lignin peroxidase (LiP) from the basidiomycete Phanerochaete chrysosporium has been determined to 2.6 A resolution by usine multiple isomorphous replacement methods and simulated annealing refinement. Of the 343 residues, residues 3-335 have been accounted for in the electron density map, including four disulfide bonds. The overall three-dimensional structure is very similar to the only other peroxidase in this group for which a high-resolution crystal structure is available, cytochrome c peroxidase, despite the fact that the sequence identity is only approximately 20%, LiP has four disulfide bonds, while cytochrome c peroxidase has none, and LiP is larger (343 vs. 294 residues). The basic helical fold and connectivity defined by 11 helical segments with the heme sandwiched between the distal and proximal helices found in cytochrome c peroxidase is maintained in LiP. Both enzymes have a histidine as a proximal heme ligand, which is hydrogen bonded to a buried aspartic acid side chain. The distal or peroxide binding pocket also is similar, including the distal arginine and histidine. The most striking difference is that, whereas cytochrome c peroxidase has tryptophans contacting the distal and proximal heme surfaces, LiP has phenylalanines. This in part explains why, in the reaction with peroxides, cytochrome c peroxidase forms an amino acid-centered free radical, whereas LiP forms a porphyrin pi cation radical. Images PMID:11607355

  16. Arctic ice shelves and ice islands: Origin, growth and disintegration, physical characteristics, structural-stratigraphic variability, and dynamics

    SciTech Connect

    Jeffries, M.O. )

    1992-08-01

    Ice shelves are thick, floating ice masses most often associated with Antarctica where they are seaward extensions of the grounded Antarctic ice sheet and sources of many icebergs. However, there are also ice shelves in the Arctic, primarily located along the north coast of Ellesmere Island in the Canadian High Arctic. The only ice shelves in North America and the most extensive in the north polar region, the Ellesmere ice shelves originate from glaciers and from sea ice and are the source of ice islands, the tabular icebergs of the Arctic Ocean. The present state of knowledge and understanding of these ice features is summarized in this paper. It includes historical background to the discovery and early study of ice shelves and ice islands, including the use of ice islands as floating laboratories for polar geophysical research. Growth mechanisms and age, the former extent and the twentieth century disintegration of the Ellesmere ice shelves, and the processes and mechanisms of ice island calving are summarized. Surface features, thickness, thermal regime, and the size, shape, and numbers of ice islands are discussed. The structural-stratigraphic variability of ice islands and ice shelves and the complex nature of their growth and development are described. Large-scale and small-scale dynamics of ice islands are described, and the results of modeling their drift and recurrence intervals are presented. The conclusion identifies some unanswered questions and future research opportunities and needs. 97 refs., 18 figs.

  17. Formation of atmospheric halos and applicability of geometric optics for calculating single-scattering properties of hexagonal ice crystals: Impacts of aspect ratio and ice crystal size

    NASA Astrophysics Data System (ADS)

    Um, Junshik; McFarquhar, Greg M.

    2015-11-01

    In order to determine the threshold sizes at which hexagonal ice crystals begin to form atmospheric halos (i.e., 22° and 46° halos) and the applicability of the conventional geometric optics method (GOM), the single-scattering properties (i.e., phase matrix, asymmetry parameter g, and extinction efficiency Qext) of randomly oriented hexagonal ice crystals were calculated using the Amsterdam discrete dipole approximation (ADDA) and conventional GOM at a wavelength ? = 0.55 ?m. For these calculations, a width (W) of up to 36 ?m and a length (L) of up to 48 ?m of hexagonal ice crystals with aspect ratios (AR=L/W) of 0.1, 0.25, 0.5, 1.0, 2.0, and 4.0 were used. Further, a halo ratio and power spillover index (?) were used to quantify the intensity of 22° and 46° atmospheric halos as functions of sizes and ARs of hexagonal ice crystals. The phase matrixes, g, and Qext, calculated using ADDA and conventional GOM became closer as the crystal size increased for all six ARs. There was better agreement between ADDA and GOM simulations at smaller sizes for hexagonal crystals with compact shapes (e.g., AR=1.0) compared to that for crystals with either oblate (e.g., AR=0.1) or prolate (e.g., AR=4.0) shapes. The errors in the conventional GOM were ~1.2% (7.0%) for g (Qext) of hexagonal crystals with volume-equivalent-sphere size parameter (?veq) of 90 for all ARs, whereas they were ~0.8% (3.3%) for hexagonal crystals with ?veq=100. It was shown that the lower size limit of the applicability of conventional GOM depends on particle shape. The 22° and 46° halos were produced at smaller crystal sizes and the intensity of a halo was more pronounced at a given size for crystals with a compact shape compared to those with more prolate or oblate shapes. The calculated 22° halo forming sizes of hexagonal crystals with AR=0.1 (0.25; 0.5; 1.0; 2.0; 4.0) were ~52 (60; 58; 49; 61; 77) for ?veq: these halo forming sizes vary for different definitions of size parameter and were ~74 (72; 64; 53; 69; 93) for surface-equivalent-sphere size parameter (?seq) and ~103 (90; 68; 45; 91; 182) for conventional size parameter (?D). The calculated 46° halo forming ?veq of hexagonal crystals with AR=0.5 (1.0; 2.0) were ~58 (49; 92), ~64 (53; 112) for ?seq, and ~68 (45; 223) for ?D. The intensities of the 22° and 46° halos increased with crystal size for all six ARs. The calculations of ? of 22° and 46° halos showed that hexagonal ice crystals with much larger sizes were required to produce well-defined 46° halos compared with 22° halos. However, large crystals tend to have preferred orientations that prevent formation of halos, which might be why 46° halos are much less frequent than 22° halos in the atmosphere.

  18. Investigation of nucleation, dynamic growth and surface properties of single ice crystals

    NASA Astrophysics Data System (ADS)

    Voigtlaender, Jens; Herenz, Paul; Chou, Cédric; Bieligk, Henner; Clauss, Tina; Niedermeier, Dennis; Ritter, Georg; Ulanowski, Joseph Z.; Stratmann, Frank

    2014-05-01

    Nucleation, dynamic growth and optical light scattering properties of a fixed single ice crystal have been experimentally characterized in dependence of both, the type of the ice nucleus (IN) and the prevailing thermodynamic conditions. The set up was developed based on the laminar flow tube LACIS (Leipzig Aerosol Cloud Interaction Simulator, Stratmann et al., 2004; Hartmann et al., 2011). The flow tube is equipped with a SID3-type (Small Ice Detector, Kaye et al., 2008) instrument called LISA (LACIS Ice Scattering Apparatus) and an additional optical microscope. For the investigations, a single (IN with a dry size of 2-10 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. Temperature and saturation ratio in the measuring volume can be varied on a time scale of 1-2 s by adjusting the humidified gas flow. Dependent on the thermodynamic conditions, ice nucleation and ice particle growth/shrinkage occur and can be studied. Thereby, the LISA instrument is applied to obtain 2-D light scattering patterns, and the additional optical microscope allows a time dependent visualization of the ice crystal. Both devices together allow to investigate the influence of the thermodynamic conditions on ice particle growth, the particle shape and its surface properties (i.e., its surface roughness, Ulanowski et al., 2011; Ulanowski et al., 2012; Ulanowski et al., 2013)). The thermodynamic conditions in the optical measuring volume have been extensively characterized using a) computational fluid dynamics (CFD) calculations, b) temperature and dew-point measurements, and c) evaluation of droplet and ice particle growth data. Furthermore, we successfully performed condensation freezing and deposition nucleation experiments with ATD (Arizona Test Dust), kaolinite, illite and SnomaxTM (Johnson Controls Snow, Colorado, USA) particles. In the experiments we could prove that different types of IN, as well as different temperatures and saturation ratios result in different growth rates and ice crystal shapes, but also in different surface properties. Regarding on single ice crystal, the surface roughness can also be modified by varying the prevailing thermodynamic conditions. Thereby, the surface roughness tends to increase for growing and to decrease for shrinking particles. Here, we will present current results of the thermodynamic characterization measurements and the ongoing ice crystal growth experiments.

  19. laboratory studies on the uptake of organic compounds by ice crystals

    NASA Astrophysics Data System (ADS)

    Fries, E.; Jaeschke, W.

    2003-04-01

    Anthropogenic aerosols produced from biomass burning are known to increase the number of cloud condensation nuclei in the atmosphere at most latitudes. This reduces cloud droplet size, which prevents raindrop formation at shallower levels in the atmosphere. Vertical convection processes force particles and water vapor to rise up to the upper troposphere. At lower temperatures, ice crystals are formed via heterogeneous freezing of supercooled droplets containing particles known as ice nuclei (IN) and/or via condensation of supercooled water onto IN directly from the vapor, followed by freezing. Ice crystals grow by vapor deposition, by collision of supercooled drops with ice particles and by collision of ice crystals. The grown ice crystals melt on their way down and turn into rain. Most of the precipitation falling to the surface at midlatitudes originates as ice. The adsorption of organic gases emitted from fossil fuel combustion like BTEX may alter particle growth and sublimation rates in the atmosphere. This may also change precipitation rates, which impact the climate world-wide. Considering importance of ice in atmospheric science, laboratory studies are carried out to quantify organic vapor adsorption onto ice. At temperatures between 0 and -40^oC, organic gases at ppb gas levels are allowed to adsorb to the surface of ice crystals with surface properties similar to atmospheric ice. For the experiments, a vertical ice chamber (stainless-steel) with 10 different screen inserts (stainless-steel) was constructed. The chamber is 39 cm in length and 10,5 cm in diameter. The size of the stainless-steel mesh of the screens was chosen by the size of the ice crystals and is 0.14 cm. The ice chamber is located inside a 2x2 m walk-in cold chamber. Prior to the addition of the organic gases, the precleaned carrier gas of synthetic air is humidified to ice saturation in the walk-in cold chamber by passing the carrier stream through a 10 m long and 5 cm in diameter aluminum pipe. Resulting super cooled droplets are removed by stainless-steel-wool. The carrier gas is mixed outside the ice chamber in various proportions with a defined gas mixture of 60 different organic compounds. This mixture is allowed to flow through the ice chamber at defined pressures and temperatures. The concentrations of the compounds in the gas phase are determined at the inlet and the outlet of the ice chamber by a mobile GC (AirmoVoc1020). Additionally, the amount of adsorbed compounds is determined by a very sensitive method based on solid-phase-micro-extraction (SPME) followed by GC/FID. The resulting sorption coefficients for different gas concentrations are plotted vs the reciprocal of the absolute temperature for all substances. First results dealing with the adsorption properties of the investigated organic compounds.

  20. [Radiative Properties of Cirrus Clouds Based on Hexagonal and Spherical Ice Crystals Models].

    PubMed

    Husltu; Bao, Yu-hai; Xu, Jian; Qing, Song; Bao, Gang

    2015-05-01

    Single scattering properties for spherical and hexagonal ice crystal models with different size parameters and wavelengths were employed to calculate satellite observed radiation and downward flux in ground surface using RSTAR radiative transfer model. Results indicated that simulated satellite observed radiation and ground surface downward radiant flux from different shapes of ice crystal models were different. The difference in the spectral radiation fluxes between 0. 4 and 1. 0 µm was largest, and particle shapes affected the downward radiant flux significantly. It was verified that the proper selection of the effective ice crystal model is not only important for retrieval of the microphysical and optical parameters of the cirrus cloud, but also important for obtaining the radiant flux on the earth's surface correctly. These results are important for retrieving cloud microphysical parameters and simulation of the ground surface downward radiant flux. PMID:26415420

  1. Effects of preexisting 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.

    2014-07-01

    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.

  2. 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.

  3. Simulations of Photonic Crystal and Dielectric Structures

    SciTech Connect

    Werner, G. R.

    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.

  4. Enhanced High-Temperature Ice Nucleation Ability of Crystallized Aerosol Particles after Pre-Activation at Low Temperature

    NASA Astrophysics Data System (ADS)

    Wagner, R.; Moehler, O.; Saathoff, H.; Schnaiter, M.

    2014-12-01

    The term pre-activation in heterogeneous ice nucleation describes the observation that the ice nucleation ability of solid ice nuclei may improve after they have already been involved in ice crystal formation or have been exposed to a temperature lower than 235 K. This can be explained by the retention of small ice embryos in cavities or crevices at the particle surface or by the capillary condensation and freezing of supercooled water, respectively. In recent cloud chamber experiments with crystallized aqueous ammonium sulfate, oxalic acid, and succinic acid solution droplets, we have unraveled a further pre-activation mechanism under ice subsaturated conditions which does not require the preceding growth of ice on the seed aerosol particles (Wagner, R. et al., J. Geophys. Res. Atmos., 119, doi: 10.1002/2014JD021741). First cloud expansion experiments were performed at a high temperature (267 - 244 K) where the crystallized particles did not promote any heterogeneous ice nucleation. Ice nucleation at this temperature, however, could be triggered by temporarily cooling the crystallized particles to a lower temperature. This is because upon crystallization, residuals of the aqueous solution are trapped within the crystals. These captured liquids can freeze when cooled below their respective homogeneous or heterogeneous freezing temperature, leading to the formation of ice pockets in the crystalline particles. When warmed again to the higher temperature, ice formation by the pre-activated particles occurred via depositional and deliquescence-induced ice growth, with ice active fractions ranging from 1 to 4% and 4 to 20%, respectively. Pre-activation disappeared above the eutectic temperature, which for the organic acids are close to the melting point of ice. This mechanism could therefore contribute to the very small fraction of atmospheric aerosol particles that are still ice active well above 263 K.

  5. Transfer of polarized infrared radiation in optically anisotropic media: Application to horizontally oriented ice crystals: Comment

    NASA Astrophysics Data System (ADS)

    Mishchenko, Michael I.

    1994-04-01

    This paper discusses the use of the vector radiative transfer equation for calculations of multiple scattering of polarized infrared radiation by horizontally oriented ice crystals in a recent paper by Takano and Liou and argues that this treatment should be considered approximate and not rigorous, based on the previous authors use of the scalar extinction coefficient instead of the 4 x 4 extinction matrix, which requires additional computations to ascertain the accuracy of Takano and Liou's radiative transfer calculations. It is also argued that the reciprocity relation for the phase matrix is appropriate for anisotropic scattering media, including horizontally oriented ice crystals, as opposed to the representation in the paper being discussed.

  6. DISCOVERY OF CRYSTALLIZED WATER ICE IN A SILHOUETTE DISK IN THE M43 REGION

    SciTech Connect

    Terada, Hiroshi; Tokunaga, Alan T.

    2012-07-01

    We present the 1.9-4.2 {mu}m spectra of the five bright (L {<=} 11.2) young stars associated with silhouette disks with a moderate to high inclination angle of 39 Degree-Sign -80 Degree-Sign in the M42 and M43 regions. The water ice absorption is seen toward d121-1925 and d216-0939, while the spectra of d182-316, d183-405, and d218-354 show no water ice feature around 3.1 {mu}m within the detection limits. By comparing the water ice features toward nearby stars, we find that the water ice absorption toward d121-1925 and d216-0939 most likely originates from the foreground material and the surrounding disk, respectively. The angle of the disk inclination is found to be mainly responsible for the difference of the optical depth of the water ice among the five young stars. Our results suggest that there is a critical inclination angle between 65 Degree-Sign and 75 Degree-Sign for the circumstellar disk where the water ice absorption becomes strong. The average density at the disk surface of d216-0939 was found to be 6.38 Multiplication-Sign 10{sup -18} g cm{sup -3}. The water ice absorption band in the d216-0939 disk is remarkable in that the maximum optical depth of the water ice band is at a longer wavelength than detected before. It indicates that the primary carrier of the feature is purely crystallized water ice at the surface of the d216-0939 disk with characteristic size of {approx}0.8 {mu}m, which suggests grain growth. This is the first direct detection of purely crystallized water ice in a silhouette disk.

  7. 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.

  8. 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.

  9. Module: Material Structure Focus: Crystal Structures

    E-print Network

    Rowley, Clarence W.

    to observe and diagram various crystal defects. Materials: Copper Sulfate Crystals Microscope Procedures: 1 in the copper sulfate crystals they made in a previous lab. Assignment: 1. Complete lab write up. Assessment: 1 of yesterday's lab, students are to place a few of their copper sulfate crystals on a microscope slide

  10. Influence of air velocity on the habit of ice crystal growth from the vapor

    NASA Technical Reports Server (NTRS)

    Keller, V. W.; Hallett, J.

    1982-01-01

    The effect of air velocity on the growth behavior of ice crystals growing from water vapor was investigated at temperatures between 0 and -35 C and at supersaturation levels ranging from 2 to 40 percent, using a laboratory chamber in which it was possible to make these variations. It was found that crystal growth was most sensitive to changes in the air velocity at temperatures near -4 C and -15 C where, near water saturation, the introduction of only a 5 cm/s air velocity induced skeletal transitions (columns to needles near -4 C and plates to dendrites near -15 C). The experiments provide conditions which simulate growth of ice crystals in the atmosphere, where crystal growth takes place at or somewhat below water saturation.

  11. Woven structures produced by depositing electrospun fibers onto ice collectors

    NASA Astrophysics Data System (ADS)

    Li, Jianlin; Yi, Xi

    2010-03-01

    Using ice collectors in the electrospinning process, various woven products of unique configurations, such as cross tubes, triangular tubes and mats, have been successfully deposited on the collectors’ surfaces. These products are harvested without destroying their original fibrous structures after the ice melts away. Having a structure of randomly distributed fibers, the product aligns its fibers during the tensile process and reaches the greatest tensile strength at a strain of 25%.

  12. 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.

  13. Simplification for Fraunhofer diffracting pattern of various randomly oriented ice crystals in cirrus.

    PubMed

    Pujol, Olivier; Brogniez, Gérard; Labonnote, Laurent

    2012-09-01

    This paper deals with Fraunhofer diffraction by an ensemble of independent randomly oriented ice crystals of assorted shapes, like those of cirrus clouds. There is no restriction on the shape of each crystal. It is shown that light flux density in the Fourier plane is azimuth-invariant and varies as 1/sin(4)?, ? being the angle of diffraction. The analytical formula proposed is exact. The key point of this study is conservation of electromagnetic energy. PMID:23201960

  14. 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.

  15. Formation and structure of refrozen cracks in land-fast first-year sea ice

    NASA Astrophysics Data System (ADS)

    Petrich, Chris; Langhorne, Pat J.; Haskell, Tim G.

    2007-04-01

    This study characterizes the healing process and structure of undeformed, linear, parallel-sided, flooded cracks in land-fast sea ice. Field investigations and refreezing experiments were performed in McMurdo Sound, Ross Sea, Antarctica, between 1998 and 2002. Data from a two-dimensional thermistor array are used to show that the ice-water interface of freezing cracks is arch-shaped due to bidirectional heat flow to the surrounding ice cover and to the atmosphere. Ice growing laterally into the crack is found to desalinate over a prolonged period of time, until the isotherms are approximately horizontal. Superposition of heat flow to the atmosphere and to the host sea ice sheet allows the refreezing progress to be modeled analytically. Close to the ice-air interface, the salinity is higher at the sides of wide refrozen cracks than it is at the center. However, deeper down and in narrower cracks in general, the salinity is higher at the center than at the sides. A finite volume, computational fluid dynamics (CFD) model reproduces the generally arch-shaped alignment of brine pockets. This pattern is attributed to convection in the mushy layer. Crystals are found to grow upstream into the crack due to a salinity gradient in the buoyant convective flow.

  16. Generated using version 3.0 of the official AMS LATEX template Ice crystals growing from vapor in supercooled clouds between

    E-print Network

    Reading, University of

    Generated using version 3.0 of the official AMS LATEX template Ice crystals growing from vapor is transferred to ice crystals growing in supercooled clouds are compared to laboratory data to evaluate water droplets to the growing ice crystals is accurately predicted, along with the dynamical factors

  17. Best face forward: crystal-face competition at the ice-water interface.

    PubMed

    Shultz, Mary Jane; Bisson, Patrick J; Brumberg, Alexandra

    2014-07-17

    The ice-water interface plays an important role in determining the outcome of both biological and environmental processes. Under ambient pressure, the most stable form of ice is hexagonal ice (Ih). Experimentally probing the surface free energy between each of the major faces of Ih ice and the liquid is both experimentally and theoretically challenging. The basis for the challenge is the near-equality of the surface free energy for the major faces along with the tendency of water to supercool. As a result, morphology from crystallization initiated below 0 °C is kinetically controlled. The reported work circumvents supercooling consequences by providing a polycrystalline seed, followed by isothermal, equilibrium growth. Natural selection among seeded faces results in a single crystal. A record of the growth front is preserved in the frozen boule. Crystal orientation at the front is revealed by examining the boule cross section with two techniques: (1) viewing between crossed polarizers to locate the optical axis and (2) etching to distinguish the primary-prism face from the secondary-prism face. Results suggest that the most stable ice-water interface at 0 °C is the secondary-prism face, followed by the primary-prism face. The basal face that imparts the characteristic hexagonal shape to snowflakes is a distant third. The results contrast with those from freezing the vapor where the basal and primary-prism faces have comparable free energy followed by the secondary-prism face. PMID:24784996

  18. Structures and fabrics in glacial ice: A review

    NASA Astrophysics Data System (ADS)

    Hudleston, Peter J.

    2015-12-01

    Glaciers, ice sheets and ice caps represent tectonic systems driven by gravity. Their movement can be studied in real time and the rheological properties and strength of ice determined from laboratory experiments and field measurements. All glacial ice has primary stratification, exhibited by variations in grain size, bubble content and debris content. As it deforms, with deformation dominated by plastic flow and recrystallization, accompanied locally by fracture under tension, a suite of structures develops that reflects the primary fabric of the ice and the anisotropy that develops as a result of cumulative deformation. Initial variations in solid impurity content and strain dependent anisotropy as a result of a crystallographic fabric give rise to effective viscosity increases or decreases compared to isotropic polycrystalline ice of about a factor of ten. Foliation develops from inherited (mostly stratification) or introduced (mostly ice veins or fracture traces) fabric elements and from dynamic recrystallization. It is largely dependent on the accumulated strain, which is highest at the base and near the margins of glaciers, ice sheets and ice streams. Folds develop largely passively due to initial amplification of irregularities in the primary stratification, to variations in flow with time or to inhomogeneous flow associated with shear zones and ductile accommodation around open fractures. Buckle folds and boudinage, mostly on a small scale, occur where viscosity contrast is large, mostly in basal ice. Thrusting and wrench faulting are documented in surging glaciers but theoretically most unlikely and rare or absent elsewhere. Many structures interpreted as faults are not due to shear failure but rather result from shear displacements during opening and closing of tensile fractures.

  19. Lattice Boltzmann Simulation of Water Isotope Fractionation During Growth of Ice Crystals in Clouds

    NASA Astrophysics Data System (ADS)

    Lu, G.; Depaolo, D.; Kang, Q.; Zhang, D.

    2006-12-01

    The isotopic composition of precipitation, especially that of snow, plays a special role in the global hydrological cycle and in reconstruction of past climates using polar ice cores. The fractionation of the major water isotope species (HHO, HDO, HHO-18) during ice crystal formation is critical to understanding the global distribution of isotopes in precipitation. Ice crystal growth in clouds is traditionally treated with a spherically- symmetric steady state diffusion model, with semi-empirical modifications added to account for ventilation and for complex crystal morphology. Although it is known that crystal growth rate, which depends largely on the degree of vapor over-saturation, determines crystal morphology, there are no existing quantitative models that directly relate morphology to the vapor saturation factor. Since kinetic (vapor phase diffusion-controlled) isotopic fractionation also depends on growth rate, there should be a direct relationship between vapor saturation, crystal morphology, and crystal isotopic composition. We use a 2D Lattice-Boltzmann model to simulate diffusion-controlled ice crystal growth from vapor- oversaturated air. In the model, crystals grow solely according to the diffusive fluxes just above the crystal surfaces, and hence crystal morphology arises from the initial and boundary conditions in the model and does not need to be specified a priori. The input parameters needed are the isotope-dependent vapor deposition rate constant (k) and the water vapor diffusivity in air (D). The values of both k and D can be computed from kinetic theory, and there are also experimentally determined values of D. The deduced values of k are uncertain to the extent that the sticking coefficient (or accommodation coefficient) for ice is uncertain. The ratio D/k is a length that determines the minimum scale of dendritic growth features and allows us to scale the numerical calculations to atmospheric conditions using a dimensionless Damkohler number: Da = kh/D, where h is the width of the 2D calculation domain. Varying the nondimensional Da in the model is equivalent to varying the scale (h) in the model. Our calculations confirm that the crystal/vapor isotopic fractionation approaches the equilibrium value, and the crystals are compact (circular in 2D) as the saturation factor approaches unity (S= 1.0). At higher oversaturation (e.g. S = 1.2), dendritic crystals of millimeter size develop on timescales appropriate to cloud processes, the isotopic fractionations are dominated by kinetic effects, and similar to those predicted by the spherical diffusion model. Dendritic crystals are constrained to be relatively large, with dimension much greater than D/k. The most difficult aspect of the modeling is to account for the large density difference between air and ice, which requires us to use a fictitious higher density for the vapor-oversaturated air and scale the crystal growth time accordingly. A different approach, using a larger scale simulation to derive boundary conditions for a nested smaller scale calculation is in progress. The results to date clarify the controls on dendritic crystal growth, the relationships between saturation state, growth rate, crystal morphology and isotopic fractionation, and provide limits on the value of the accommodation coefficient.

  20. 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.

  1. Validation and determination of ice water content-radar reflectivity relationships during CRYSTAL-

    E-print Network

    to derive the IWC of clouds from remote sensing observations, such as radar reflectivity Ze. UncertaintiesValidation and determination of ice water content- radar reflectivity relationships during CRYSTAL with remote sensing data made by the Cloud Radar System instrument in order to derive and validate

  2. The effects of small ice crystals on cirrus infrared radiative properties

    NASA Technical Reports Server (NTRS)

    Takano, Y.; Liou, K. N.; Minnis, P.

    1992-01-01

    Using a model that combines single-scattering properties for spheroidal and hexagonal ice crystals, the thermal infrared radiative properties of cirrus clouds have been investigated. Infrared scattering and absorption properties for randomly oriented spheroids and hexagons are parameterized based on the anomalous diffraction theory and a geometric ray-tracing method, respectively. Using observed ice crystal size distributions, upwelling radiances at the top of cirrus cloudy atmospheres have been computed. Results show that the presence of small ice crystals can produce significant brightness temperature differences between two infrared wavelengths in the 10-micron window. Theoretical results have been compared with observed brightness temperature differences between 8.35 and 11.16 microns and between 11.16 and 12 microns. The observed values were obtained from the high-spectral resolution interferometer sounder. It is shown that the use of the present nonspherical model for ice crystals in radiative transfer calculations leads to a significantly better interpretation of the observed data than does the use of the spherical model.

  3. 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.

  4. 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.

  5. A Model to Assess the Risk of Ice Accretion Due to Ice Crystal Ingestion in a Turbofan Engine and its Effects on Performance

    NASA Technical Reports Server (NTRS)

    Jorgenson, Philip C. E.; Veres, Joseph P.; Wright, William B.; Struk, Peter M.

    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 were attributed to ice crystal ingestion, partially melting, and ice accretion on the compression system components. The result was one or more of the following anomalies: degraded engine performance, engine roll back, compressor surge and stall, and flameout of the combustor. The main focus of this research is the development of a computational tool that can estimate whether there is a risk of ice accretion by tracking key parameters through the compression system blade rows at all engine operating points within the flight trajectory. The tool has an engine system thermodynamic cycle code, coupled with 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 blade rows. Assumptions are made to predict the complex physics involved in engine icing. Specifically, the code does not directly estimate ice accretion and does not have models for particle breakup or erosion. Two key parameters have been suggested as conditions that must be met at the same location for ice accretion to occur: the local wet-bulb temperature to be near freezing or below and the local melt ratio must be above 10%. These parameters were deduced from analyzing laboratory icing test data and are the criteria used to predict the possibility of ice accretion within an engine including the specific blade row where it could occur. Once the possibility of accretion is determined from these parameters, the degree of blockage due to ice accretion on the local stator vane can be estimated from an empirical model of ice growth rate and time spent at that operating point in the flight trajectory. The computational tool can be used to assess specific turbine engines to their susceptibility to ice accretion in an ice crystal environment.

  6. Theoretical prediction of crystal structures of rubrene

    NASA Astrophysics Data System (ADS)

    Obata, Shigeaki; Miura, Toshiaki; Shimoi, Yukihiro

    2014-01-01

    We theoretically predict crystal structures and molecular arrangements for rubrene molecule using CONFLEX program and compare them with the experimental ones. The most, second-most, and fourth-most stable predicted crystal structures show good agreement with the triclinic, orthorhombic, and monoclinic polymorphs of rubrene, respectively. The change in molecular conformation is also predicted between crystalline and gas phases: the tetracene backbone takes flat conformation in crystalline phase as in the observed structure. Meanwhile, it is twisted in gas phase. The theoretical prediction method used in this work provides the successful results on the determination of the three kinds of crystal structures and molecular arrangements for rubrene molecule.

  7. Ice surfaces: macroscopic effects of microscopic structure

    E-print Network

    Wettlaufer, John S.

    , Michael Faraday began a 20 year inves- tigation into the properties of snow and ice. Faraday's publications based on this research (see, for example, Faraday 1860) clearly demonstrate the notion that melt solid, the general temperature remaining the same. Although Faraday and Tyndall's (Tyndall 1858

  8. A Study of the Optical Properties of Ice Crystals with Black Carbon Inclusions

    SciTech Connect

    Arienti, Marco; Yang, Xiaoyuan; Kopacz, Adrian M; Geier, Manfred

    2015-09-01

    The report focu ses on the modification of the optical properties of ice crystals due to atmospheric black car bon (BC) contamination : the objective is to advance the predictive capabilities of climate models through an improved understanding of the radiative properties of compound particles . The shape of the ice crystal (as commonly found in cirrus clouds and cont rails) , the volume fraction of the BC inclusion , and its location inside the crystal are the three factors examined in this study. In the multiscale description of this problem, where a small absorbing inclusion modifies the optical properties of a much la rger non - absorbing particle, state - of - the - art discretization techniques are combined to provide the best compromise of flexibility and accuracy over a broad range of sizes .

  9. Crystal structure of benzimidazolium salicylate

    PubMed Central

    Amudha, M.; Kumar, P. Praveen; Chakkaravarthi, G.

    2015-01-01

    In the anion of the title mol­ecular salt, C7H7N2 +·C7H5O3 ? (systematic name: 1H-benzimidazol-3-ium 2-hy­droxy­ben­zo­ate), there is an intra­molecular O—H?O hydrogen bond that generates an S(6) ring motif. The CO2 group makes a dihedral angle of 5.33?(15)° with its attached ring. In the crystal, the dihedral angle between the benzimidazolium ring and the anion benzene ring is 75.88?(5)°. Two cations bridge two anions via two pairs of N—H?O hydrogen bonds, enclosing an R 4 4(16) ring motif, forming a four-membered centrosymmetric arrangement. These units are linked via C—H?O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C—H?? and ?–? inter­actions [inter-centroid distances = 3.4156?(7) and 3.8196?(8)?Å], forming a three-dimensional structure. PMID:26594483

  10. 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).

  11. Effect of calcium chloride addition on ice cream structure and quality.

    PubMed

    Costa, F F; Resende, J V; Abreu, L R; Goff, H D

    2008-06-01

    The influence of calcium fortification by the addition of calcium chloride on quality parameters of ice cream based on physical properties was investigated, as was the effect of kappa-carrageenan at modifying the effects of this calcium fortification. Four ice cream mixes of conventional composition, with added kappa-carrageenan (0 or 0.025%) and added calcium chloride (0 or 4.4 g L(-1) = 40 mM of added Ca(2+)), were prepared. Modulated temperature-differential scanning calorimetry was used to investigate the effect of calcium chloride on the nucleation temperature, enthalpy of melting, and freezing point depression. The protein composition of 15.4% (wt/wt) reconstituted skim milk powder solutions with or without 4.4 g L(-1) added CaCl(2) and in the supernatant after ultracentrifugation was determined. Fat particle size distributions in ice cream were characterized by light scattering. Ice crystal sizes before and after temperature cycling were determined by cold-stage light microscopy. The results demonstrated that the addition of calcium chloride led to a substantial increase in ice crystal sizes and in fat partial coalescence, which were exacerbated by the addition of kappa-carrageenan. These results can be explained by the interaction between Ca(2+) ions and casein micelles, rather than any effects on freezing point depression. The calcium ions led to a more compact micelle, less serum beta-casein, and high fat destabilization, all of which would be expected to reduce macromolecular structure and volume occupancy in the unfrozen phase, which led to increased rates of ice recrystallization. PMID:18487638

  12. The origins of ice crystals measured in mixed-phase clouds at the high-alpine site Jungfraujoch

    NASA Astrophysics Data System (ADS)

    Lloyd, G.; Choularton, T. W.; Bower, K. N.; Gallagher, M. W.; Connolly, P. J.; Flynn, M.; Farrington, R.; Crosier, J.; Schlenczek, O.; Fugal, J.; Henneberger, J.

    2015-11-01

    During the winter of 2013 and 2014 measurements of cloud microphysical properties over a 5-week period at the high-alpine site Jungfraujoch, Switzerland, were carried out as part of the Cloud Aerosol Characterisation Experiments (CLACE) and the Ice Nucleation Process Investigation and Quantification project (INUPIAQ). Measurements of aerosol properties at a second, lower site, Schilthorn, Switzerland, were used as input for a primary ice nucleation scheme to predict ice nuclei concentrations at Jungfraujoch. Frequent, rapid transitions in the ice and liquid properties of the clouds at Jungfraujoch were identified that led to large fluctuations in ice mass fractions over temporal scales of seconds to hours. During the measurement period we observed high concentrations of ice particles that exceeded 1000 L-1 at temperatures around -15 °C, verified by multiple instruments. These concentrations could not be explained using the usual primary ice nucleation schemes, which predicted ice nucleus concentrations several orders of magnitude smaller than the peak ice crystal number concentrations. Secondary ice production through the Hallett-Mossop process as a possible explanation was ruled out, as the cloud was rarely within the active temperature range for this process. It is shown that other mechanisms of secondary ice particle production cannot explain the highest ice particle concentrations. We describe four possible mechanisms that could lead to high cloud ice concentrations generated from the snow-covered surfaces surrounding the measurement site. Of these we show that hoar frost crystals generated at the cloud enveloped snow surface could be the most important source of cloud ice concentrations. Blowing snow was also observed to make significant contributions at higher wind speeds when ice crystal concentrations were < 100 L-1.

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

    PubMed Central

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

    2010-01-01

    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

  14. Formation of Large (Approximately 100 micrometers) Ice Crystals Near the Tropical Tropopause

    NASA Technical Reports Server (NTRS)

    Jensen, E. J.; Pfister, L.; Bui, T. V.; Lawson, P.; Baker, B.; Mo, Q.; Baumgardner, D.; Weinstock, E. M.; Smith, J. B.; Moyer, E. J.; Hanisco, T. F.; Sayres, D. S.; SaintClair, J. M.; Alexander, M.; Toon, O. B.; Smith, J. A.

    2008-01-01

    Recent high-altitude aircraft measurements with in situ imaging instruments indicated the presence of relatively large (approx.100 microns length), thin (aspect ratios of approx.6:1 or larger) hexagonal plate ice crystals near the tropical tropopause in very low concentrations (<0.01/L). These crystals were not produced by deep convection or aggregation. We use simple growth-sedimentation calculations as well as detailed cloud simulations to evaluate the conditions required to grow the large crystals. Uncertainties in crystal aspect ratio leave a range of possibilities, which could be constrained by knowledge of the water vapor concentration in the air where the crystal growth occurred. Unfortunately, water vapor measurements made in the cloud formation region near the tropopause with different instruments ranged from <2 ppmv to approx.3.5 ppmv. The higher water vapor concentrations correspond to very large ice supersaturations (relative humidities with respect to ice of about 200%). If the aspect ratios of the hexagonal plate crystals are as small as the image analysis suggests (6:1, see companion paper (Lawson et al., 2008)) then growth of the large crystals before they sediment out of the supersaturated layer would only be possible if the water vapor concentration were on the high end of the range indicated by the different measurements (>3 ppmv). On the other hand, if the crystal aspect ratios are quite a bit larger (approx.10:1), then H2O concentrations toward the low end of the measurement range (approx.2-2.5 ppmv) would suffice to grow the large crystals. Gravity-wave driven temperature and vertical wind perturbations only slightly modify the H2O concentrations needed to grow the crystals. We find that it would not be possible to grow the large crystals with water concentrations less than 2 ppmv, even with assumptions of a very high aspect ratio of 15 and steady upward motion of 2 cm/s to loft the crystals in the tropopause region. These calculations would seem to imply that the measurements indicating water vapor concentrations less than 2ppmv are implausible, but we cannot rule out the possibility that higher humidity prevailed upstream of the aircraft measurements and the air was dehydrated by the cloud formation. Simulations of the cloud formation with a detailed model indicate that homogeneous freezing should generate ice concentrations larger than the observed concentrations (20/L), and even concentrations as low as 20/L should have depleted the vapor in excess of saturation and prevented growth of large crystals. It seems likely that the large crystals resulted from ice nucleation on effective heterogeneous nuclei at low ice supersaturations. Improvements in our understanding of detailed cloud microphysical processes require resolution of the water vapor measurement discrepancies in these very cold, dry regions of the atmosphere.

  15. Crystal structure and morphology of syndiotactic polypropylene single crystals

    SciTech Connect

    Bu, J.Z.; Cheng, S.Z.D.

    1996-12-31

    In the past several years there have been an increased interest in the crystal structure and morphology of s-PP due to the new development of homogeneous metallocene catalysts which can produce s-PP having a high stereoregularity. In this research, the crystal structure and morphology of s-PP single crystals grown from the melt were investigated. A series of ten fractions of s-PP was studied with different molecular weights ranging from 10,300 to 234,000 (g/mol). These fractions all possess narrow molecular weight distributions (around 1.1-1.2) and high syndiotacticities ([r]{approximately}95%). The main techniques employed including transmission electron microscopy (TEM), atomic force microscopy (AFM), wide-angle X-ray diffraction (WAXD), and small-angle X-ray scattering (SAXS).

  16. Functional evaluation of candidate ice structuring proteins using cell-free expression systems.

    PubMed

    Brödel, A K; Raymond, J A; Duman, J G; Bier, F F; Kubick, S

    2013-02-10

    Ice structuring proteins (ISPs) protect organisms from damage or death by freezing. They depress the non-equilibrium freezing point of water and prevent recrystallization, probably by binding to the surface of ice crystals. Many ISPs have been described and it is likely that many more exist in nature that have not yet been identified. ISPs come in many forms and thus cannot be reliably identified by their structure or consensus ice-binding motifs. Recombinant protein expression is the gold standard for proving the activity of a candidate ISP. Among existing expression systems, cell-free protein expression is the simplest and gives the fastest access to the protein of interest, but selection of the appropriate cell-free expression system is crucial for functionality. Here we describe cell-free expression methods for three ISPs that differ widely in structure and glycosylation status from three organisms: a fish (Macrozoarces americanus), an insect (Dendroides canadensis) and an alga (Chlamydomonas sp. CCMP681). We use both prokaryotic and eukaryotic expression systems for the production of ISPs. An ice recrystallization inhibition assay is used to test functionality. The techniques described here should improve the success of cell-free expression of ISPs in future applications. PMID:23195406

  17. Inferred Differences in Ice Crystal Nucleation Rates between Continental and Maritime Deep Convective Clouds

    NASA Astrophysics Data System (ADS)

    Mitchell, D. L.; Avery, M. A.; Garnier, A.

    2014-12-01

    We present in situ and remotely sensed evidence for the following working hypothesis: Heterogeneous nucleation dominates during deep continental convection until ice nuclei in the updraft cannot prevent supersaturation from increasing. As it increases, homogeneous nucleation eventually occurs near cloud top (T < -60°C), with much faster ice crystal production rates. This is not the case in maritime anvil cirrus, where updrafts associated with deep convection are slower, promoting heterogeneous nucleation. We hypothesize that differences in updraft velocities and their effect on supersaturation might create a difference in the N/IWC ratios. Based on In situ measurements of the ice particle size distribution (PSD) from two aircraft field campaigns (SPARTICUS & TC4) and MODIS satellite retrievals of the temperature dependence of the 12/11 ?m effective absorption optical depth ratio or ?eff, ice crystal nucleation rates appear to be anomalously high near the tops of continental thunderstorms relative to maritime thunderstorms. The ice crystal nucleation rate, having units of g-1 s-1, is more related to the ratio of ice particle number concentration/ice water content (or N/IWC, with units of g-1) than to N. A surprisingly tight relationship was discovered between ?eff and N/IWC, allowing N/IWC to be estimated from satellite retrievals of ?eff. These retrievals verified that deep convection during TC4 over water did not produce the much higher N/IWC ratios observed during SPARTICUS in continental anvil cirrus. The imaging infrared radiometer (IIR) aboard CALIPSO has channels at 8, 10 and 12 ?m and provides a data record of ?eff dating back to 2006, as well as vertical profiles of IWC, extinction, depolarization and 1064/532 nm backscatter ratio from the CALIOP lidar. We will compare the MODIS-derived ?eff and N/IWC relationship with that derived using the IIR data. We will also investigate the relationship between N/IWC, ?eff and the vertically-resolved lidar parameters to determine if nucleation type produces a measurable change in the vertical distribution of cloud ice. It appears promising that these relationships may be used to determine when and where homo- and heterogeneous nucleation dominate ice production in cirrus clouds as a function of season and latitude.

  18. Porous Ice Phases with VI and Distorted VII Structures Constrained in Nanoporous Silica

    E-print Network

    Brinker, C. Jeffrey

    Porous Ice Phases with VI and Distorted VII Structures Constrained in Nanoporous Silica Jinlong Zhu porous ice phases as a function of pressure. The starting liquid nanoporous H2O transformed to ice VI VII structure with the space group I4mm, rather than a cubic Pn3m phase in bulk ice. The enhanced

  19. Characterizing Single-Scattering Properties of Non-Spherical Ice-Crystal Ensembles

    NASA Astrophysics Data System (ADS)

    Kuo, K.; Han, Q.; Smith, E. A.

    2009-12-01

    Retrievals of atmospheric particulate constituents using remote sensing means rely on the characterization of the single-scattering properties of these particulate matters. We are able to characterize with fairly high accuracies the single-scattering properties involving spherical particles, due to the symmetry of their shape. For example, it has been demonstrated that liquid water content, effective radius, and effective variance adequately characterize the single-scattering of an ensemble of spherical cloud water droplets in the visible and near-infrared wavelengths (Hansen and Travis 1974). Such is not the case, however, for non-spherical particles such as ice crystals. In order to characterize the scattering of these non-spherical particles we need to first find realistic representations of their shapes. The Snowfake (Gravner and Griffeath 2009) model is a numerical growth model for ice crystals based on diffusion and vapor deposition. It is capable of “growing” realistic ice crystals with the exquisite fine features observed in nature. Before the advent of Snowfake, single-scattering calculations are performed on shapes described by simplified mathematical formulae, which bear only a rough resemblance to the real ones. With crystals “grown” by the Snowfake model we can be more confident with the representativeness of the single-scattering properties obtained. Single-scattering properties of these particles are calculated using the open-source DDSCAT software developed by Draine and Flatau (2008), based on discrete dipole approximation (DDA). In this presentation we report early results obtained from the effort of characterizing the single-scattering of ensembles of pristine ice crystals using geometric parameters derived from the particle size distribution (PSD) of the ensembles at the wavelengths of current spaceborne radars.

  20. 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.

  1. The application of time-dependent ice crystal trajectory and growth model for the evaluation of cloud seeding experiment using liquid carbon dioxide

    NASA Astrophysics Data System (ADS)

    Nishiyama, K.; Wakimizu, K.; Maki, T.; Suzuki, Y.; Morita, O.; Tomine, K.

    2012-12-01

    This study evaluated the results of cloud seeding experiment conducted on 17th January, 2008, in western Kyushu, Japan, using simplified time-dependent ice crystal growth and trajectory cloud model, which is characterized by 1) depositional diffusion growth process only of an ice crystal, and 2) the pursuit of the growing ice crystal based on wind field and ice crystal terminal velocity. For the estimation of the ice crystal growth and trajectory, the model specifies ice supersaturation ratio that expresses the degree of competition growth among ice crystals formed by LC seeding for existing water vapor, assuming no effect of natural ice crystals. The model is based on ice crystal growth along a- and c-axes depending on air temperature and ice supersatuation, according to Chen and Lamb (1994). The cloud seeding experiment was conducted by applying homogeneous nucleation (rapid cooling of air mass and subsequent formation of many ice crystals~1013/g LC) of Liquid Carbon (LC) dioxide seeding under typical winter-type snowfall-inducing weather situation characterized by the outbreak of cold air masses from the Siberia. The result of aircraft horizontally-penetrating seeding of LC into lower layer (-2 degree C) of supercooled convective cloud with 1km thickness above the freezing level led to the formation of an artificially-induced 'isolated' radar echo (the left figures of Fig. 1) in dominant 'no-natural radar echo region'. In other words, natural biases were eliminated by the formation of the isolated radar echo. This fact provides the shortcut for evaluating the result of cloud seeding experiment. In the next, the observed cloud seeding results were evaluated by estimating the trajectory of artificially-induced growing ice crystal. The results show that the trajectory of artificial ice crystals depends on the degree of completion growth mode. Free growth brings rapid growth of an ice crystal and, therefore, the ice crystal falls into lower layers for a short time. On the other hand, as the degree of competition is higher, ice crystal growth and falling are slower. The result (the right figure of Fig. 1) showed that the movement of observed isolated radar echo formed after LC cloud seeding is closely related to the trajectories of artificially-induced ice crystals depending on the specification of ice supersaturation. Therefore, it was found that time-dependent ice crystal growth and trajectory model is a useful tool for the evaluation of cloud seeding results regardless of its simplification and many uncertain factors. Fig.1 The left figure shows the movement of isolated radar echo formed by LC seeding. The right figure shows the comparison between observed radar echo location and estimated ice crystal location.

  2. Theoretical Predictions of Ice Crystal Shape in CO2 Clouds on Mars

    NASA Astrophysics Data System (ADS)

    Wood, S. E.

    2001-11-01

    Carbon dioxide ice crystals that form in the Martian atmosphere play very important roles in the climate of Mars, primarily through their radiative effects. Unlike water ice, small CO2 ice particles are very efficient scatterers of thermal infrared radiation [1]. On present-day Mars, CO2 clouds over the polar regions during winter have been observed to reduce the net cooling rate to space [2]. Theoretical studies have shown that the presence of CO2 clouds in a dense (>=1 bar) CO2 atmosphere on early Mars (?3.8 Ga) could have had a net warming effect and maintained surface temperatures above the melting point of water [3,4], for certain assumptions regarding the optical depth and areal coverage of the clouds, and the size and shape of the cloud particles. Modeling studies to date have assumed spherical particles in their radiative transfer calculations. While this may be true for evaporating crystals, for growing crystals it is certainly not. In order to predict the actual shapes of crystals in CO2 ice clouds, I have derived values for the surface energy, edge energy, and surface diffusion distance for molecules on each of the singular crystallographic faces [5]. Using these values in a model of crystal growth, I find that CO2 ice crystals in the Martian atmosphere will be cubes, octahedrons, or a combination thereof (truncated octahedrons), depending largely on which crystal growth mechanism is active. The values of these physical parameters are also important for calculating the nucleation and growth rates of cloud particles in a microphysical model. I will present calculations of the scattering phase function for these shapes, at visible and infrared wavelengths, for comparison with the Mie phase functions for spheres. [1] Hansen, G. B., JGR v.102, p.21569, 1997 [2] Kieffer, H. H. and T. Z. Martin, JGR v. 82, p.4249, 1977 [3] Forget, F. and R. T. Pierrehumbert, Science v.278, p.1273, 1997 [4] Mischna, M. A. et al., Icarus v.145, p.546, 2000 [5] Wood, S. E., Ph.D. Thesis, UCLA, 1999

  3. Antifreeze protein modulates cell survival during cryopreservation: mediation through influence on ice crystal growth.

    PubMed Central

    Carpenter, J F; Hansen, T N

    1992-01-01

    Antifreeze proteins (AFPs) are extremely efficient at inhibiting ice recrystallization in frozen solutions. Knight and Duman [Knight, C. A. & Duman, J. G. (1986) Cryobiology 23, 256-263] have proposed that this may be an important function of the proteins in freeze-tolerant organisms. We have tested this proposal in vitro by characterizing the influence of AFP on the recovery of cryopreserved cells, which often can survive cooling and yet subsequently be damaged by ice crystal growth during warming. Relatively low concentrations (e.g., 5-150 micrograms/ml) of winter flounder (Pseudopleuronectes americanus) AFP enhance survival of red blood cells cryopreserved in hydroxyethyl starch solutions. This effect is most apparent in samples warmed at suboptimal rates, i.e., where ice recrystallization would be exaggerated. Cryomicroscopy demonstrates that AFP inhibits ice recrystallization in the extracellular regions during the latter stages of the warming cycle. AFP concentrations that enhance survival of red cells confer partial inhibition of recrystallization. Relatively high concentrations of AFP (e.g., 1.54 mg/ml) are much more effective at inhibiting extracellular recrystallization. However, extensive growth of ice around the cell, and concomitant cell damage, is noted. The mechanism for this AFP-induced ice growth is unknown. We propose that there is a delicate balance between AFP-induced enhancement of cell preservation and AFP-induced enhancement of cell preservation and AFP-induced enhancement of cell damage and that this balance hinges on the degrees of inhibition of ice recrystallization and of preferential growth of ice around the cells. We conclude that, under appropriate conditions, one of the proposed functions of AFPs in nature can be emulated, and perhaps have application, in cryopreservation of materials of biomedical interest. Images PMID:1409591

  4. Fluctuations and local ice structure in model supercooled water.

    PubMed

    Overduin, S D; Patey, G N

    2015-09-01

    Large-scale simulations (up to 32,000 molecules) are used to analyze local structures and fluctuations for the TIP4P/2005 and TIP5P water models, under deeply supercooled conditions, near previously proposed liquid-liquid critical points. Bulk freezing does not occur in our simulations, but correlations between molecules with local ice-like structure (ice-like molecules) are strong and long ranged (?4 nm), exceeding the shortest dimension of smaller simulation cells at the lowest temperatures considered. Correlations between ice-like molecules decay slowly at low temperature, on the order of a hundred nanoseconds. Local ice-like structure is strongly correlated with highly tetrahedral liquid structure at all times, both structures contribute to density fluctuations, and to the associated anomalous scattering. For the TIP4P/2005 and TIP5P models, we show that the apparent spontaneous liquid-liquid phase separations, recently reported [T. Yagasaki, M. Matsumoto, and H. Tanaka, Phys. Rev. E 89, 020301 (2014)] for small rectangular simulation cells below the proposed critical points, exhibit strong system size dependence and do not occur at all in the largest systems we consider. Furthermore, in the smaller rectangular systems where layers of different densities do occur, we find that the appearance of a region of low density is always accompanied simultaneously by an excess of local ice density, with no separation in time. Our results suggest that the density differences observed in direct simulations for the two models considered here are likely due to long-range correlations between ice-like molecules and do not provide strong evidence of liquid-liquid phase separation. PMID:26342374

  5. Fluctuations and local ice structure in model supercooled water

    NASA Astrophysics Data System (ADS)

    Overduin, S. D.; Patey, G. N.

    2015-09-01

    Large-scale simulations (up to 32 000 molecules) are used to analyze local structures and fluctuations for the TIP4P/2005 and TIP5P water models, under deeply supercooled conditions, near previously proposed liquid-liquid critical points. Bulk freezing does not occur in our simulations, but correlations between molecules with local ice-like structure (ice-like molecules) are strong and long ranged (˜4 nm), exceeding the shortest dimension of smaller simulation cells at the lowest temperatures considered. Correlations between ice-like molecules decay slowly at low temperature, on the order of a hundred nanoseconds. Local ice-like structure is strongly correlated with highly tetrahedral liquid structure at all times, both structures contribute to density fluctuations, and to the associated anomalous scattering. For the TIP4P/2005 and TIP5P models, we show that the apparent spontaneous liquid-liquid phase separations, recently reported [T. Yagasaki, M. Matsumoto, and H. Tanaka, Phys. Rev. E 89, 020301 (2014)] for small rectangular simulation cells below the proposed critical points, exhibit strong system size dependence and do not occur at all in the largest systems we consider. Furthermore, in the smaller rectangular systems where layers of different densities do occur, we find that the appearance of a region of low density is always accompanied simultaneously by an excess of local ice density, with no separation in time. Our results suggest that the density differences observed in direct simulations for the two models considered here are likely due to long-range correlations between ice-like molecules and do not provide strong evidence of liquid-liquid phase separation.

  6. 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.

  7. 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.

  8. 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

  9. 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

    SciTech Connect

    Sackinger, W.M.; Jeffries, M.O.

    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 telemeter daily barometer pressure and temperature, via System Argos; (3) to calculate geostrophic winds from global pressure maps and barometric pressure data from the buoys, and relate the observed ice island trajectories to the winds and the internal pack ice forces; (4) to construct a model for ice island motion which will enable a determination of the probability of interaction between ice islands and offshore structures, and which will be verified by comparsion with the experimentally observed trajectory data. Research activities covered in the fourteenth quarter include; ice islands (buoy operation and ice island motion); and mechanical properties of sea spray ice bonds to structures. 2 figs., 6 tabs.

  10. Modeling and Interpretation of S-Band Ice Crystal Depolarization Signatures from Data Obtained by Simultaneously Transmitting Horizontally and

    E-print Network

    Collett Jr., Jeffrey L.

    and fast-alternating H and V (FHV) transmit polarization data are used in the analysis. The SHV ZdrKdpj values of 0.88 km21 in both negative and positive Kdp regions in the ice phase are accompanied by Zdr ice crystals that cause the Kdp signatures and 2) larger aggregates or graupel that cause the Zdr

  11. 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.

  12. Backscatter ratios for arbitrary oriented hexagonal ice crystals of cirrus clouds.

    PubMed

    Borovoi, Anatoli; Konoshonkin, Alexander; Kustova, Natalia

    2014-10-01

    Three dimensionless ratios widely used for interpretation of lidar signals, i.e., the color ratio, lidar ratio, and depolarization ratio, have been calculated for hexagonal ice crystals of cirrus clouds as functions of their spatial orientation. The physical-optics algorithm developed earlier by the authors is applied. It is shown that these ratios are minimal at the horizontal crystal orientation. Then these quantities increase with the effective tilt angle approaching the asymptotic values of the random particle orientation. The values obtained are consistent with the available experimental data. PMID:25360985

  13. Chemical Characterization of Individual Particles and Residuals of Cloud Droplets and Ice Crystals Collected On Board Research Aircraft in the ISDAC 2008 Study

    SciTech Connect

    Hiranuma, Naruki; Brooks, Sarah D.; Moffet, Ryan C.; Glen, Andrew; Laskin, Alexander; Gilles, Marry K.; Liu, Peter; MacDonald, A. M.; Strapp, J. Walter; McFarquhar, Greg

    2013-06-24

    Although it has been shown that size of atmospheric particles has a direct correlation with their ability to act as cloud droplet and ice nuclei, the influence of composition of freshly emitted and aged particles in nucleation processes is poorly understood. In this work we combine data from field measurements of ice nucleation with chemical imaging of the sampled particles to link aerosol composition with ice nucleation ability. Field measurements and sampling were conducted during the Indirect and Semidirect Aerosols Campaign (ISDAC) over Barrow, Alaska, in the springtime of 2008. In-situ ice nucleation measurements were conducted using a Continuous Flow Diffusion Chamber (CFDC). Measured number concentrations of ice nuclei (IN) varied from frequent values of 0.01 per liter to more than 10 per liter. Residuals of airborne droplets and ice crystals were collected through a counterflow virtual impactor (CVI). The compositions of individual atmospheric particles and the residuals were studied using Computer Controlled Scanning Electron Microscopy with Energy Dispersive X-ray analysis (CCSEM/EDX) and Scanning Transmission X-ray Microscopy coupled with Near Edge X-ray Absorption Fine Structure spectroscopy (STXM/NEXAFS). Chemical analysis of cloud particle residuals collected during an episode of high ice nucleation suggests that both size and composition may influence aerosol's ability to act as IN. The STXM/NEXAFS chemical composition maps of individual residuals have characteristic structures of either inorganic or black carbon cores coated by organic materials. In a separate flight, particle samples from a biomass burning plume were collected. Although it has previously been suggested that episodes of biomass burning contribute to increased numbers of highly effective ice nuclei, in this episode we observed that only a small fraction were effective ice nuclei. Most of the particles from the biomass plume episode were smaller in size and were composed of homogeneous organic material without identifiable cores.

  14. II. Properties of Water 1. Ice and Liquid water structure

    E-print Network

    Frey, Terry

    .6: Five Critical Properties of Water 1. Ice and liquid water structure Temperature 0°C Temperature > 0°C water ·Water is liquid at a relatively high temperature > 0°C required to raise temperature of 1 g of water by 1°C (1 calorie, 1 cal) Large bodies of water stabilize

  15. Lattice distortion in ice crystals from the Vostok core (Antarctica) revealed by hard X-ray diffraction; implication in the deformation of ice at low stresses

    NASA Astrophysics Data System (ADS)

    Montagnat, Maurine; Duval, Paul; Bastie, Pierre; Hamelin, Bernard; Lipenkov, Volodya Ya.

    2003-09-01

    Hard X-ray diffraction experiments have been carried out on ice monocrystals taken from the 3623 m long Vostok core (Antarctica). Strain gradients associated with the storage of geometrically necessary dislocations appear to be a general feature of the deformation microstructure of ice. The observed lattice distortion is related to the bending of the basal plane and the torsion of the lattice around the c-axis. The lattice distortion is shown to be compatible with the basal dislocations generally observed in ice crystals, supporting the assumption of deformation modes governed by basal slip and accommodated by recrystallization processes. The dependence of the ice viscosity on grain size in ice sheets appears to be compatible with these accommodation modes.

  16. Sensitivity of cirrus cloud radiative properties to ice crystal size and shape in general circulation model simulations

    SciTech Connect

    Mitchell, D.L.; Kristjansson, J.E.; Newman, M.J.

    1995-04-01

    Recent research has shown that the radiative properties of cirrus clouds (i.e., optical depth, albedo, emissivity) depend on the shapes and sizes of ice crystals. For instance, the cloud albedo may vary by a factor of two, depending on whether hexagonal columns or bullet rosette ice crystals are assumed for a given ice water path (IWP). This variance occurs primarily because, at sizes characteristic of cirrus clouds, bullet rosettes have less mass than columns of the same size. However, their projected areas may be comparable. Thus, for a given IWP and mean cloud ice particle size, the optical depth will be considerably greater for rosettes, since many more rosettes are required to account for the IWP than are columns. The same could be said of hexagonal plates and columns, with plates exhibiting the greater optical depth. Satellite information suggests that the albedos of tropical cirrus clouds are greater than those of midlatitude cirrus, with albedos as high as 60%-80%. The reasons for this are not understood, but might be attributed in part to differences in ice particle size and shape. For instance, in the tropical western Pacific, ice crystal size distributions in cirrus near the tropopause exhibited median mass dimensions (D{sub m} around 30 {mu}m) and contained planar polycrystals. Very small ice crystals (typically 10 {mu}m, often ranging from about 2 {mu}m - 100 {mu}m) of indeterminate shape were sampled in anvil cirrus by an ice particle replicator in this region during the Tropical Ocean Global Atmosphere (TOGA) Coupled Ocean Atmosphere Response Experiment (COARE). If fewer columnar ice crystals were present in tropical versus midlatitude cirrus and/or sizes were smaller, tropical cirrus should exhibit greater size distribution projected area, producing greater optical depth, albedo, and emissivity for the same IWP. Smaller crystal sizes would also promote higher albedos via enhanced backscattering.

  17. Evaluation of Morphological Change and Aggregation Process of Ice Crystals in Frozen Food by Using Fractal Analysis

    NASA Astrophysics Data System (ADS)

    Koshiro, Yoko; Watanabe, Manabu; Takai, Rikuo; Hagiwara, Tomoaki; Suzuki, Toru

    Size and shape of ice crystals in frozen food materials are very important because they affect not only quality of foods but also the viability of industrial processing such as freeze-drying of concentration. In this study, 30%wt sucrose solution is used as test samples. For examining the effect of stabilizerspectine and xantan gum is added to the sucrose solution. They are frozen on the cold stage of microscope to be observed their growing ice crystals under the circumstance of -10°C. Their size and shape are measured and quantitatively evaluated by applying fractal analysis. lce crystal of complicated shape has large fractal dimension, and vice versa. It successflly categorized the ice crystals into two groups; one is a group of large size and complicated shape, and the other is a group of small size and plain shape. The critical crystal size between the two groups is found to become larger with increasing holding time. It suggests a phenomenological model for metamorphoses process of ice crystals. Further, it is indicated that xantan gum is able to suppress the smoothing of ice crystals.

  18. Preparation for Scaling Studies of Ice-Crystal Icing at the NRC Research Altitude Test Facility

    NASA Technical Reports Server (NTRS)

    Struk, Peter M.; Bencic, Timothy J.; Tsao, Jen-Ching; Fuleki, Dan; Knezevici, Daniel C.

    2013-01-01

    This paper describes experiments conducted at the National Research Council (NRC) of Canadas Research Altitiude Test Facility between March 26 and April 11, 2012. The tests, conducted collaboratively between NASA and NRC, focus on three key aspects in preparation for later scaling work to be conducted with a NACA 0012 airfoil model in the NRC Cascade rig: (1) cloud characterization, (2) scaling model development, and (3) ice-shape profile measurements. Regarding cloud characterization, the experiments focus on particle spectra measurements using two shadowgraphy methods, cloud uniformity via particle scattering from a laser sheet, and characterization of the SEA Multi-Element probe. Overviews of each aspect as well as detailed information on the diagnostic method are presented. Select results from the measurements and interpretation are presented which will help guide future work.

  19. ICE RUBBLE BUILD-UP ON CONICAL STRUCTURES DURING RIDGE INTERACTIONS

    E-print Network

    Bruneau, Steve

    · · ICE RUBBLE BUILD-UP ON CONICAL STRUCTURES DURING RIDGE INTERACTIONS R.F. McKenna and S.E. Bruneau C-CORE, Memorial University of Newfoundland 51. John's, NF, CANADA, A1 B 3X5 ABSTRACT Ice tank and first-year ice ridges. The present paper considers the accumulation of ice above the base of the cone

  20. The Structure of Ice Nanoclusters and Thin-films of Water Ice: Implications for Icy Grains in Cold Molecular Clouds

    NASA Technical Reports Server (NTRS)

    Delzeit, Lance; Blake, David; Uffindell, Christine; DeVincenzi, Donald L. (Technical Monitor)

    2000-01-01

    The cubic to hexagonal phase transformation in water ice (I(sub c) yields I(sub h)) is used to measure the extent to which surface structure and impurities control bulk properties. In pure crystalline (I(sub c)) water ice nanoclusters and in thin-films of impure water ice, I(sub c) yields I(sub h) occurs at lower temperatures than in thin-films of pure water ice. The disordered surface of the 20 nm diameter nanoclusters promotes transformations or reactions which would otherwise be kinetically hindered. Likewise, impurities such as methanol introduce defects into the ice network, thereby allowing sluggish structural transitions to proceed. Such surface-related phenomena play an important role in promoting chemical reactions on interstellar ice grains within cold molecular clouds, where the first organic compounds are formed.

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

    SciTech Connect

    Kietzig, Anne-Marie; Hatzikiriakos, Savvas G.; Englezos, Peter

    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.

  2. 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.

  3. The potential difference across an ice crystal due to the thermoelectric effect

    NASA Astrophysics Data System (ADS)

    Siefert, Paul Alan

    An outstanding problem in thunderstorm electrification is the exact method by which charge separation takes place, eventually creating lightning. Recent work on this subject has pointed to interactions between ice crystals as the dominant charging process, but the underlying method of charge separation in a single crystal is not well understood. This work started with a model originally proposed by Latham and Mason, where a temperature gradient creates a charge separation in an ice crystal due to the thermoelectric effect. Latham and Mason only considered the motion of ionic defects, and they were not able to solve their equations exactly. We created a generalized model, based on their original equations, simulating the motions of both ionic and Bjerrum defects (the latter discounted by Latham and Mason because they did not know them to be mobile). This model was solved numerically using finite element methods. The charge densities of each type of defect were calculated based on the temperature difference between both ends of the crystal. It was found that the Bjerrum defects dominated the process, creating electric fields that are orders of magnitude larger than those created by the ionic defects alone. This work is limited by uncertainty in a number of important parameters, including defect mobilities.

  4. Variation of Ice Crystal Size, Shape and Asymmetry Parameter in Tops of Convective Storm Systems Observed during SEAC4RS

    NASA Astrophysics Data System (ADS)

    van Diedenhoven, B.; Cairns, B.; Fridlind, A. M.; Ackerman, A. S.

    2014-12-01

    The sizes and shapes of ice particles in tops of convective storms have a significant impact on their radiative properties. Ice crystal sizes and shapes likely vary with altitude, environmental conditions and convective strength, but these relationships are not well characterized. The rich dataset of the NASA SEAC4RS field campaign offers unique perspectives to further identify variations of ice crystal sizes and shapes and their relations to environmental and dynamical conditions. Here we focus on data acquired with the Research Scanning Polarimeter (RSP), which was mounted on the high-altitude ER-2 aircraft during SEAC4RS. RSP's unique multi-angular, multi-wavelength total and polarized reflectance measurements allow retrieval of ice effective radius, the aspect ratio of components of ice crystals, the crystal distortion level and ice asymmetry parameter, as well as cloud optical thickness and cloud top height. Using RSP data, as well as data from the eMAS and CPL sensors and in situ probes, we explore the statistical variation of ice properties retrieved during SEAC4RS in tops of convective systems. The data indicates that, in general, ice crystal populations consistent with plate-like components with aspect ratios near 0.4 are prevalent at cloud tops. The asymmetry parameter is around 0.76-0.8 and generally decreases with increasing cloud top height, mainly because the ice crystal distortion increases with height. Below about 12 km height, the effective radius decreases with increasing altitude, as previously shown for convective clouds using satellite data, but at higher levels the SEAC4RS data indicate a transition to effective radii increasing with cloud top height. Here we explore some possible explanations for this transition, related to its approximate coincidence with the level of minimum stability and the homogeneous freezing level, either of which could affect ice crystal formation and evolution. Additionally, we will demonstrate some of the variability in ice crystal size, shape and asymmetry parameter at different locations and atmospheric conditions observed during SEAC4RS.

  5. Influence of particle aspect ratio on the midinfrared extinction spectra of wavelength-sized ice crystals.

    PubMed

    Wagner, Robert; Benz, Stefan; Möhler, Ottmar; Saathoff, Harald; Schnaiter, Martin; Leisner, Thomas

    2007-12-20

    We have used the T-matrix method and the discrete dipole approximation to compute the midinfrared extinction cross-sections (4500-800 cm(-1)) of randomly oriented circular ice cylinders for aspect ratios extending up to 10 for oblate and down to 1/6 for prolate particle shapes. Equal-volume sphere diameters ranged from 0.1 to 10 microm for both particle classes. A high degree of particle asphericity provokes a strong distortion of the spectral habitus compared to the extinction spectrum of compactly shaped ice crystals with an aspect ratio around 1. The magnitude and the sign (increase or diminution) of the shape-related changes in both the absorption and the scattering cross-sections crucially depend on the particle size and the values for the real and imaginary part of the complex refractive index. When increasing the particle asphericity for a given equal-volume sphere diameter, the values for the overall extinction cross-sections may change in opposite directions for different parts of the spectrum. We have applied our calculations to the analysis of recent expansion cooling experiments on the formation of cirrus clouds, performed in the large coolable aerosol and cloud chamber AIDA of Forschungszentrum Karlsruhe at a temperature of 210 K. Depending on the nature of the seed particles and the temperature and relative humidity characteristics during the expansion, ice crystals of various shapes and aspect ratios could be produced. For a particular expansion experiment, using Illite mineral dust particles coated with a layer of secondary organic matter as seed aerosol, we have clearly detected the spectral signatures characteristic of strongly aspherical ice crystal habits in the recorded infrared extinction spectra. We demonstrate that the number size distributions and total number concentrations of the ice particles that were generated in this expansion run can only be accurately derived from the recorded infrared spectra when employing aspect ratios as high as 10 in the retrieval approach. Remarkably, the measured spectra could also be accurately fitted when employing an aspect ratio of 1 in the retrieval. The so-deduced ice particle number concentrations, however, exceeded the true values, determined with an optical particle counter, by more than 1 order of magnitude. Thus, the shape-induced spectral changes between the extinction spectra of platelike ice crystals of aspect ratio 10 and compactly shaped particles of aspect ratio 1 can be efficiently balanced by deforming the true number size distribution of the ice cloud. As a result of this severe size/shape ambiguity in the spectral analysis, we consider it indispensable to cross-check the infrared retrieval results of wavelength-sized ice particles with independent reference measurements of either the number size distribution or the particle morphology. PMID:18004822

  6. Crystal structure of potassium sodium tartrate trihydrate

    SciTech Connect

    Egorova, A. E. Ivanov, V. A.; Somov, N. V.; Portnov, V. N.; Chuprunov, E. V.

    2011-11-15

    Crystals of potassium sodium tartrate trihydrate (dl-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 3H{sub 2}O) were obtained from an aqueous solution. The crystal shape was described. The atomic structure of the compound was determined and compared with the known structures of dl-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 4H{sub 2}O and l-KNaC{sub 4}H{sub 4}O{sub 6} {center_dot} 4H{sub 2}O.

  7. Mineralogical and Crystal Chemical Characterization of Dust Particles From Antarctica Ice Cores

    NASA Astrophysics Data System (ADS)

    Sala, M.; Dapiaggi, M.; Artioli, G.; Marino, F.; Delmonte, B.; Maggi, V.; Frezzotti, M.

    2006-12-01

    Antarctic ice cores are actively studied to understand and reconstruct past climatic changes. Valuable data to this aim are the physical and chemical characteristics of the very cold ice, that in several places in Antarctica laid undisturbed since the time of deposition, carrying information on depostion rates and trapped chemical components, and especially the aeolian mineral particles, which is mainly transported by the wind, its mineralogical and chemical composition being influenced by a complex interplay of atmospheric, hydrological, geographical and geological parameters. Besides a few pioneering studies in the eighties there are no recent detailed investigations on the mineralogical composition of the dust particulate enclosed in the Antarctic ice cores, so that its compostion is commonly evaluated indirectly, by means of recalculations from chemical analyses. A recent project was started to set up an analytical protocol to define the mineralogical and crystal chemical composition of ice dust material. The main challenge is the very small amount of solid particles, which is generally below the ppm range (1-100 mg of dust per kg of melted ice), which makes sample preparation for the different analytical techniques very difficult and prone to external contamination. The developed protocol encompasses X-ray powder diffraction (XRPD), high-resolution transmission electron microscopy (HR-TEM) coupled to energy dispersive X-ray fluorescence analysis (ED-XRF), and proton induced X-ray emission analysis (PIXE) on the same sample, so to combine single-particle and bulk analysis of the material. The results from the different techniques provide for robust procedures for mineral phases identification, as the XRPD informations are cross-checked with single particle TEM results. At the same time XRPD provides for the statistics intrinsically lacking in single particle TEM evaluation. Moreover, the TEM-associated ED-XRF analysis yields an approximate crystal chemistry of each mineral phase, which combined to the quantitative phase analysis obtained by XRPD allows for proper assessment of the PIXE data. Successful identification and analysis has been performed on smectite, illite, kaolinite, talc, K-feldspar, albite, quartz and calcite of a few samples from the EPICA (EPICA - Dome C; 75°06' S, 123°24' E, 3233 m a.s.l., mean annual accumulation rate 2.5 g cm-2 yr-1 and Talos Dome (TDC, 159°04'E, 72°46'S, 2316 m a.s.l., mean annual accumulation rate 8 g cm-2 yr-1 ice cores. The procedure is now being applied systematically to the investigation of all dust components from the ice of these drillings.

  8. The crystal structure and crystal chemistry of fernandinite and corvusite

    USGS Publications Warehouse

    Evans, H.T., Jr.; Post, J.E.; Ross, D.R.; Nelen, J.A.

    1994-01-01

    Using type material of fernandinite from Minasragra, Peru, and corvusite from the Jack Claim, La Sal Mountains, Utah, the properties and crystal chemistry of these minerals have been determined by Rietveld analysis of the powder X-ray-diffraction patterns. The crystal structure of both species is isotypic with the V2O5 -type layer first found for ??-Ag0.68V2O5; it consists of chains of VO6 octahedra linked by opposite corners (parallel to b) condensed by edge-sharing to form the layer. The vanadium has average valence 4.8, and the resulting layer-charge is balanced by varying amounts of Ca, Na, and K in the interlayer region accompanied by labile water. This study has confirmed the validity of fernandinite as a unique mineral species. It is closely related to corvusite, from which it is distinguished on the basis of the dominant interlayer cation: Ca for fernandinite, Na for curvusite. -Authors

  9. 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. PMID:26029389

  10. Structure and Functional Analysis of Wheat ICE (Inducer of CBF Expression) Genes

    E-print Network

    Sarhan, Fathey

    Structure and Functional Analysis of Wheat ICE (Inducer of CBF Expression) Genes Mohamed Badawi 1 and TaICE87, were isolated from a cDNA library prepared from cold-treated wheat aerial tissues. TaICE41 that TaICE41 and TaICE87 bind to different MYC elements in the wheat TaCBFIVd-B9 promoter. Transient

  11. 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. PMID:26089747

  12. Crystal structure of Arabidopsis thaliana cytokinin dehydrogenase

    SciTech Connect

    Bae, Euiyoung; Bingman, Craig A.; Bitto, Eduard; Aceti, David J.; Phillips, Jr., George N.

    2008-08-13

    Since first discovered in Zea mays, cytokinin dehydrogenase (CKX) genes have been identified in many plants including rice and Arabidopsis thaliana, which possesses CKX homologues (AtCKX1-AtCKX7). So far, the three-dimensional structure of only Z. mays CKX (ZmCKX1) has been determined. The crystal structures of ZmCKX1 have been solved in the native state and in complex with reaction products and a slowly reacting substrate. The structures revealed four glycosylated asparagine residues and a histidine residue covalently linked to FAD. Combined with the structural information, recent biochemical analyses of ZmCKX1 concluded that the final products of the reaction, adenine and a side chain aldehyde, are formed by nonenzymatic hydrolytic cleavage of cytokinin imine products resulting directly from CKX catalysis. Here, we report the crystal structure of AtCKX7 (gene locus At5g21482.1, UniProt code Q9FUJ1).

  13. Structure-property evolution during polymer crystallization

    NASA Astrophysics Data System (ADS)

    Arora, Deepak

    The main theme of this research is to understand the structure-property evolution during crystallization of a semicrystalline thermoplastic polymer. A combination of techniques including rheology, small angle light scattering, differential scanning calorimetry and optical microscopy are applied to follow the mechanical and optical properties along with crystallinity and the morphology. Isothermal crystallization experiments on isotactic poly-1-butene at early stages of spherulite growth provide quantitative information about nucleation density, volume fraction of spherulites and their crystallinity, and the mechanism of connecting into a sample spanning structure. Optical microscopy near the fluid-to-solid transition suggests that the transition, as determined by time-resolved mechanical spectroscopy, is not caused by packing/jamming of spherulites but by the formation of a percolating network structure. The effect of strain, Weissenberg number (We ) and specific mechanical work (w) on rate of crystallization (nucleation followed by growth) and on growth of anisotropy was studied for shear-induced crystallization of isotactic poly-1-butene. The samples were sheared for a finite strain at the beginning of the experiment and then crystallized without further flow (Janeschitz-Kriegl protocol). Strain requirements to attain steady state/leveling off of the rate of crystallization were found to be much larger than the strain needed to achieve steady state of flow. The large strain and We>1 criteria were also observed for morphological transition from spherulitic growth to oriented growth. An apparatus for small angle light scattering (SALS) and light transmission measurements under shear was built and tested at the University of Massachusetts Amherst. As a new development, the polarization direction can be rotated by a liquid crystal polarization rotator (LCPR) with a short response time of 20 ms. The experiments were controlled and analyzed with a LabVIEW(TM) based code (LabVIEW(TM) 7.1) in real time. The SALS apparatus was custom built for ExxonMobil Research in Clinton NJ.

  14. Supressed Water Crystallization in Nano-Structured Physical Hydrogel

    NASA Astrophysics Data System (ADS)

    Wiener, Clinton; Vogt, Bryan; Weiss, Robert

    2015-03-01

    Suppressed water crystallization occurs in some organisms, such as the common wood frog, which allows it to hibernate in a frozen state without damage to its cells. Knowledge of the behavior of supercooled water and alternate ice forms may have many implications to many fields of science. Supercooling of water by several degrees below the normal freezing point is often observed in hydrogels that have attractive interactions with water, e.g., hydrogen bonding. Repulsive confinement, such as in hydrophobic porous carbon, can have even more significant effects on the supercooling of the entrapped water. This talk describes the freezing behavior in nano-structured, hydrophobically modified poly(dimethyl acrylamide) hydrogels that possess attractive and repulsive interactions with water and are physically crosslinked by hydrophobic nanodomains. Three distinct water freezing regimes were observed in the hydrogel swollen to about 50% water by weight. Differential scanning calorimetry detected three crystallization exotherms at 254K, 244K, and 227K. Quasi-elastic neutron scattering experiments have shown that although the water mobility was suppressed at room temperature, the water remained significantly mobile below the normal freezing point of water. The talk will discuss how tuning the concentration of the hydrophobic composition of the hydrogel affects the porous length scales in the hydrogel, which may alter the state of water and the crystal form produced by supercooling.

  15. Kinetic pathways to the magnetic charge crystal in artificial dipolar spin ice

    NASA Astrophysics Data System (ADS)

    Chioar, I. A.; Canals, B.; Lacour, D.; Hehn, M.; Santos Burgos, B.; Mente?, T. O.; Locatelli, A.; Montaigne, F.; Rougemaille, N.

    2014-12-01

    We experimentally investigate magnetic frustration effects in thermally active artificial kagome spin ice. Starting from a paramagnetic state, the system is cooled down below the Curie temperature of the constituent material. The resulting magnetic configurations show that our arrays are locally brought into the so-called spin ice 2 phase, predicted by at-equilibrium Monte Carlo simulations and characterized by a magnetic charge crystal embedded in a disordered kagome spin lattice. However, by studying our arrays on a larger scale, we find the unambiguous signature of an out-of-equilibrium physics. Comparing our findings with numerical simulations, we interpret the efficiency of our thermalization procedure in terms of kinetic pathways that the system follows upon cooling and which drive the arrays into degenerate low-energy manifolds that are hardly accessible otherwise.

  16. Ice island creation, drift, recurrences, mechanical properties, and interactions with arctic offshore oil production structures

    SciTech Connect

    Sackinger, W.M.; Jeffries, M.O.; Li, Fucheng; Lu, Mingchi.

    1991-03-01

    Research and engineering studies on first-year sea ice for over two decades has resulted in the design, construction, and operation of jacket platforms, of artificial islands, and of massive gravity structures which routinely withstand moving sea ice of thickness up to 2 meters. However, the less-common interactions between such structures and moving multiyear ice ([ge]3 meters thick), and also moving ice islands (10 to 60 meters thick) remain as the unknown and potentially most serious hazard for Arctic offshore structures. In this study, research was addressed across the complete span of remaining questions regarding such features. Ice island components, thickness distributions, scenarios and models for the interactions of massive ice features with offshore structures, all were considered. Ice island morphology and calving studies were directed at the cluster of 19 ice islands produced in a calving from the Ward Hunt Ice Shelf on Ellesmere Island in 1983, and also at a calving from the Milne Ice Shelf in 1988. The statistics of ice island dynamics, on both a short-term small-scale basis and also on a long-term basis, were studied. Typical wind velocities of 5 to 7.5 meters per second led to ice island speeds of about 0.014 of the wind speed, at an angle of 20[degrees] to the right of the wind direction. Ice island samples were tested for their stress/strain characteristics. Compressive strength values ranged from 1.64 MPa at a strain rate of 2 [times] 10[sup [minus]7] s[sup [minus]1] to 6.75 MPa at a strain rate of 1 [times] 10[sup [minus]3] s[sup [minus]1]. Scenarios for ice island/structure interactions were developed, and protective countermeasures such as spray ice and ice rubble barriers were suggested. Additional computer modeling of structure/ice interactions for massive ice features is recommended.

  17. Shear induced structures in crystallizing cocoa butter

    NASA Astrophysics Data System (ADS)

    Mazzanti, Gianfranco; Guthrie, Sarah E.; Sirota, Eric B.; Marangoni, Alejandro G.; Idziak, Stefan H. J.

    2004-03-01

    Cocoa butter is the main structural component of chocolate and many cosmetics. It crystallizes in several polymorphs, called phases I to VI. We used Synchrotron X-ray diffraction to study the effect of shear on its crystallization. A previously unreported phase (phase X) was found and a crystallization path through phase IV under shear was observed. Samples were crystallized under shear from the melt in temperature controlled Couette cells, at final crystallization temperatures of 17.5^oC, 20^oC and 22.5^oC in Beamline X10A of NSLS. The formation of phase X was observed at low shear rates (90 s-1) and low crystallization temperature (17.5^oC), but was absent at high shear (720 s-1) and high temperature (20^oC). The d-spacing and melting point suggest that this new phase is a mixture rich on two of the three major components of cocoa butter. We also found that, contrary to previous reports, the transition from phase II to phase V can happen through the intermediate phase IV, at high shear rates and temperature.

  18. Nematic liquid crystals in inverted microstrip structures

    NASA Astrophysics Data System (ADS)

    Piotrowski, Jerzy; Parka, Janusz; Nowinowski-Kruszelnicki, Edward

    2013-07-01

    Nematic liquid crystals are promising dielectrics for tunable microwave devices due to their significant birefringence and moderately low loss. Dielectric anisotropy or refractive index anisotropy of liquid crystal is one of the important parameter for the design of variety of reconfigurable devices. In this work, transmission line method is used for the broadband investigation of nematic liquid crystals in the frequency range of 1-10 GHz. For this purpose, a measurement device is proposed with a tunable liquid crystal transduces based on an inverted microstrip structure section placed between two segments of layered microstrip lines terminated by microstrip-coaxial line transitions. Measurements of the scattering parameters of the device with standard liquid crystal 6CHBT as well as with a novel highly anisotropic mixture W1825 have been conducted. Based on these measurements, a high effective refractive index anisotropy of 0.31 for the W1825 mixture compared to 0.12 for 6CHBT have been determined. These values are lower of 26% and 18% than anisotropy of the refractive indices appointed by a resonator method for W1825 and 6CHBT, respectively. Progress in highly anisotropic mixtures opens new low-cost liquid crystal applications in microwave devices.

  19. The structure of ice VII on the approach to symmetrisation

    NASA Astrophysics Data System (ADS)

    Guthrie, Malcolm; Boehler, Reinhard; Tulk, Christopher; Dos Santos, Antonio; Li, Kuo; Molaison, Jamie; Hemley, Russell

    2013-06-01

    The symmetrisation of the H-bonds in water was first predicted almost 60 years ago. In subsequent decades, the formation of symmetric ice X has been extensively studied. Neutron-diffraction studies of D2O ice are particularly useful in characterising the structure, providing the only direct measurements of the proton (deuteron) density distribution. However, to date, a limited maximum pressure (of <30 GPa) for these studies has confined them to a regime where the water molecule geometry remains essentially unchanged from ambient pressure. We will present an implementation of diamond-anvil-cell techniques for neutron powder diffraction at the SNS, Oak Ridge TN. This new capability permits neutron structural measurements up to at least 70 GPa. We will show data on crystalline D2O up to these pressures, which approach those of the symmetrisation transition.

  20. Crystal structure of a plectonemic RNA supercoil

    SciTech Connect

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

    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.

  1. Crystal structure of zwitterionic bisimidazolium sulfonates

    NASA Astrophysics Data System (ADS)

    Kohmoto, Shigeo; Okuyama, Shinpei; Yokota, Nobuyuki; Takahashi, Masahiro; Kishikawa, Keiki; Masu, Hyuma; Azumaya, Isao

    2012-05-01

    Crystal structures of three zwitterionic bisimidazolium salts 1-3 in which imidazolium sulfonate moieties were connected with aromatic linkers, p-xylylene, 4,4'-dimethylenebiphenyl, and phenylene, respectively, were examined. The latter two were obtained as hydrates. An S-shaped molecular structure in which the sulfonate moiety was placed on the imidazolium ring was observed for 1. A helical array of hydrated water molecules was obtained for 2 while a linear array of hydrated water molecules was observed for 3.

  2. Crystal Structure of Human Enterovirus 71

    SciTech Connect

    Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G.

    2013-04-08

    Enterovirus 71 is a picornavirus associated with fatal neurological illness in infants and young children. Here, we report the crystal structure of enterovirus 71 and show that, unlike in other enteroviruses, the 'pocket factor,' a small molecule that stabilizes the virus, is partly exposed on the floor of the 'canyon.' Thus, the structure of antiviral compounds may require a hydrophilic head group designed to interact with residues at the entrance of the pocket.

  3. Variation of Ice Crystal Size, Shape and Asymmetry Parameter in Tops of Tropical Deep Convective Clouds

    NASA Technical Reports Server (NTRS)

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

    2014-01-01

    The variation of ice crystal properties in the tops of deep convective clouds off the north coast of Australia is analyzed. Cloud optical thickness, ice effective radius, aspect ratio of ice crystal components, crystal distortion parameter and asymmetry parameter are simultaneously retrieved from combined measurements of the Moderate Resolution Imaging Spectroradiometer (MODIS) and Polarization and Directionality of the Earth's Reflectances (POLDER) satellite instruments. The data are divided into periods with alternating weak and strong convection. Mostly plate-like particle components with aspect ratios closer to unity and lower asymmetry parameters characterize strongly convective periods, while weakly convective periods generally show lower aspect ratios, relatively more column-like shapes and somewhat greater asymmetry parameters. Results for strongly convective periods show that, with increasing cloud top temperature, the distortion parameter generally decreases, while the asymmetry parameter and effective radius increase. For one of the strongly convective periods, the rate at which effective radii increase with cloud top temperature is more than double that of the other periods, while the temperature dependence of the other microphysical quantities for this period is substantially weaker. Atmospheric state analysis indicates that these differences are concurrent with differences in middle-to-upper tropospheric zonal wind shear. The observed variation of microphysical properties may have significant effects on the shortwave radiative fluxes and cloud absorption associated with deep convection. Additionally, MODIS collection 5 effective radii are estimated to be biased small with an artificially narrow range. Collection 6 products are expected to have less severe biases that depend on cloud top temperature and atmospheric conditions.

  4. 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.

  5. 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.

  6. Integrable structure of modified melting crystal model

    E-print Network

    Kanehisa Takasaki

    2012-08-22

    Our previous work on a hidden integrable structure of the melting crystal model (the U(1) Nekrasov function) is extended to a modified crystal model. As in the previous case, "shift symmetries" of a quantum torus algebra plays a central role. With the aid of these algebraic relations, the partition function of the modified model is shown to be a tau function of the 2D Toda hierarchy. We conjecture that this tau function belongs to a class of solutions (the so called Toeplitz reduction) related to the Ablowitz-Ladik hierarchy.

  7. 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

  8. Spectrally Consistent Scattering, Absorption, and Polarization Properties of Atmospheric Ice Crystals at Wavelengths from 0.2 to 100 um

    NASA Technical Reports Server (NTRS)

    Yang, Ping; Bi, Lei; Baum, Bryan A.; Liou, Kuo-Nan; Kattawar, George W.; Mishchenko, Michael I.; Cole, Benjamin

    2013-01-01

    A data library is developed containing the scattering, absorption, and polarization properties of ice particles in the spectral range from 0.2 to 100 microns. The properties are computed based on a combination of the Amsterdam discrete dipole approximation (ADDA), the T-matrix method, and the improved geometric optics method (IGOM). The electromagnetic edge effect is incorporated into the extinction and absorption efficiencies computed from the IGOM. A full set of single-scattering properties is provided by considering three-dimensional random orientations for 11 ice crystal habits: droxtals, prolate spheroids, oblate spheroids, solid and hollow columns, compact aggregates composed of eight solid columns, hexagonal plates, small spatial aggregates composed of 5 plates, large spatial aggregates composed of 10 plates, and solid and hollow bullet rosettes. The maximum dimension of each habit ranges from 2 to 10,000 microns in 189 discrete sizes. For each ice crystal habit, three surface roughness conditions (i.e., smooth, moderately roughened, and severely roughened) are considered to account for the surface texture of large particles in the IGOM applicable domain. The data library contains the extinction efficiency, single-scattering albedo, asymmetry parameter, six independent nonzero elements of the phase matrix (P11, P12, P22, P33, P43, and P44), particle projected area, and particle volume to provide the basic single-scattering properties for remote sensing applications and radiative transfer simulations involving ice clouds. Furthermore, a comparison of satellite observations and theoretical simulations for the polarization characteristics of ice clouds demonstrates that ice cloud optical models assuming severely roughened ice crystals significantly outperform their counterparts assuming smooth ice crystals.

  9. 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).

  10. 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)

  11. Amine free crystal structure: The crystal structure of d(CGCGCG){sub 2} and methylamine complex crystal

    SciTech Connect

    Ohishi, Hirofumi . E-mail: ohishi@gly.oups.ac.jp; Tsukamoto, Koji; Hiyama, Yoichi; Maezaki, Naoyoshi; Tanaka, Tetsuaki; Ishida, Toshimasa

    2006-09-29

    We succeeded in the crystallization of d(CGCGCG){sub 2} and methylamine Complex. The crystal was clear and of sufficient size to collect the X-ray crystallographic data up to 1.0 A resolution using synchrotron radiation. As a result of X-ray crystallographic analysis of 2F {sub o} - F {sub c} map was much clear and easily traced. It is First time monoamine co-crystallizes with d(CGCGCG){sub 2}. However, methylamine was not found from the complex crystal of d(CGCGCG){sub 2} and methylamine. Five Mg ions were found around d(CGCGCG){sub 2} molecules. These Mg ions neutralized the anion of 10 values of the phosphate group of DNA with five Mg{sup 2+}. DNA stabilized only by a metallic ion and there is no example of analyzing the X-ray crystal structure like this. Mg ion stabilizes the conformation of Z-DNA. To use monoamine for crystallization of DNA, we found that we can get only d(CGCGCG){sub 2} and Mg cation crystal. Only Mg cation can stabilize the conformation of Z-DNA. The method of using the monoamine for the crystallization of DNA can be applied to the crystallization of DNA of long chain of length in the future like this.

  12. Crystal structure of riboflavin synthase

    SciTech Connect

    Liao, D.-I.; Wawrzak, Z.; Calabrese, J.C.; Viitanen, P.V.; Jordan, D.B.

    2010-03-05

    Riboflavin synthase catalyzes the dismutation of two molecules of 6,7-dimethyl-8-(1'-D-ribityl)-lumazine to yield riboflavin and 4-ribitylamino-5-amino-2,6-dihydroxypyrimidine. The homotrimer of 23 kDa subunits has no cofactor requirements for catalysis. The enzyme is nonexistent in humans and is an attractive target for antimicrobial agents of organisms whose pathogenicity depends on their ability to biosynthesize riboflavin. The first three-dimensional structure of the enzyme was determined at 2.0 {angstrom} resolution using the multiwavelength anomalous diffraction (MAD) method on the Escherichia coli protein containing selenomethionine residues. The homotrimer consists of an asymmetric assembly of monomers, each of which comprises two similar {beta} barrels and a C-terminal {alpha} helix. The similar {beta} barrels within the monomer confirm a prediction of pseudo two-fold symmetry that is inferred from the sequence similarity between the two halves of the protein. The {beta} barrels closely resemble folds found in phthalate dioxygenase reductase and other flavoproteins. The three active sites of the trimer are proposed to lie between pairs of monomers in which residues conserved among species reside, including two Asp-His-Ser triads and dyads of Cys-Ser and His-Thr. The proposed active sites are located where FMN (an analog of riboflavin) is modeled from an overlay of the {beta} barrels of phthalate dioxygenase reductase and riboflavin synthase. In the trimer, one active site is formed, and the other two active sites are wide open and exposed to solvent. The nature of the trimer configuration suggests that only one active site can be formed and be catalytically competent at a time.

  13. 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.

  14. Crystal structure of sodium cyclodinitridoimidodisulfophosphate dihydrate

    SciTech Connect

    Sokol, V.I.; Porai-Koshits, M.A.; Kop'eva, M.A.; Rozanov, I.A.; Beresnev, E.N.

    1987-04-01

    An x-ray structural investigation of the sodium salt with a heterocyclic anion containing P, N, and S atoms Na3HN3S2PO6 x 2H2O has been carried out (lambdaMo, 2485 reflections, anisotropic least-squares method to R = 0.043). The crystals are monoclinic: a = 7.832(2), b = 9.954(3), c = 13.281(4) A, US = 91.06, Z = 4, space group P21/n. The structure is built up from cyclic (H3S2PO4)T anions, Na cations, and molecules of water of crystallization. The heterocycle has a chair conformation and exists in the dinitridoimido tautomeric form, and the proton is located at a nitrogen atom positioned between a sulfur atom and the phosphorus atom.

  15. COMMUNICATION The Crystal Structure of 3

    E-print Network

    van Aalten, Daan

    of Biochemistry University of Dundee, Dundee DD1 5EH, UK The active-site geometry of the ®rst crystal structure carbon atom of the sub- strate, Á3 -enoyl-CoA, to the C4 atom of the product, Á2 -enoyl-CoA. Site- directed mutagenesis has been performed to con®rm that this glutamate residue is essential for catalysis

  16. 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.

  17. Crystal Structures of New Ammonium 5-Aminotetrazolates

    PubMed Central

    Lampl, Martin; Salchner, Robert; Laus, Gerhard; Braun, Doris E.; Kahlenberg, Volker; Wurst, Klaus; Fuhrmann, Gerda; Schottenberger, Herwig; Huppertz, Hubert

    2015-01-01

    The crystal structures of three salts of anionic 5-aminotetrazole are described. The tetramethylammonium salt (P1?) forms hydrogen-bonded ribbons of anions which accept weak C–H?N contacts from the cations. The cystamine salt (C2/c) shows wave-shaped ribbons of anions linked by hydrogen bonds to screw-shaped dications. The tetramethylguanidine salt (P21/c) exhibits layers of anions hydrogen-bonded to the cations.

  18. Advanced Optical Diagnostics for Ice Crystal Cloud Measurements in the NASA Glenn Propulsion Systems Laboratory

    NASA Technical Reports Server (NTRS)

    Bencic, Timothy J.; Fagan, Amy; Van Zante, Judith F.; Kirkegaard, Jonathan P.; Rohler, David P.; Maniyedath, Arjun; Izen, Steven H.

    2013-01-01

    A light extinction tomography technique has been developed to monitor ice water clouds upstream of a direct connected engine in the Propulsion Systems Laboratory (PSL) at NASA Glenn Research Center (GRC). The system consists of 60 laser diodes with sheet generating optics and 120 detectors mounted around a 36-inch diameter ring. The sources are pulsed sequentially while the detectors acquire line-of-sight extinction data for each laser pulse. Using computed tomography algorithms, the extinction data are analyzed to produce a plot of the relative water content in the measurement plane. To target the low-spatial-frequency nature of ice water clouds, unique tomography algorithms were developed using filtered back-projection methods and direct inversion methods that use Gaussian basis functions. With the availability of a priori knowledge of the mean droplet size and the total water content at some point in the measurement plane, the tomography system can provide near real-time in-situ quantitative full-field total water content data at a measurement plane approximately 5 feet upstream of the engine inlet. Results from ice crystal clouds in the PSL are presented. In addition to the optical tomography technique, laser sheet imaging has also been applied in the PSL to provide planar ice cloud uniformity and relative water content data during facility calibration before the tomography system was available and also as validation data for the tomography system. A comparison between the laser sheet system and light extinction tomography resulting data are also presented. Very good agreement of imaged intensity and water content is demonstrated for both techniques. Also, comparative studies between the two techniques show excellent agreement in calculation of bulk total water content averaged over the center of the pipe.

  19. Benthic Megafaunal Community Structure and Biodiversity Along a Sea Ice Gradient

    E-print Network

    Qiu, Bo

    some of the fastest rates of regional warming in the world, resulting in the collapse of ice shelves, warming ocean temperatures, and increased melt and retreat of glaciers. Winter sea ice coverageBenthic Megafaunal Community Structure and Biodiversity Along a Sea Ice Gradient on the Western

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

    PubMed

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

    2015-01-20

    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

  1. 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

  2. Predicting polymeric crystal structures by evolutionary algorithms

    NASA Astrophysics Data System (ADS)

    Zhu, Qiang; Sharma, Vinit; Oganov, Artem R.; Ramprasad, Ramamurthy

    2014-10-01

    The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings of these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely, polyethylene, polyacetylene, poly(glycolic acid), poly(vinyl chloride), poly(oxymethylene), poly(phenylene oxide), and poly (p-phenylene sulfide). By fixing the orientation of polymeric chains, this method can be further extended to predict the structures of complex linear polymers, such as all polymorphs of poly(vinylidene fluoride), nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials.

  3. Solar radiative transfer in cirrus clouds. I - Single-scattering and optical properties of hexagonal ice crystals. II - Theory and computations of multiple scattering in an anisotropic medium

    NASA Technical Reports Server (NTRS)

    Takano, Yoshihide; Liou, Kuo-Nan

    1989-01-01

    The light scattering and absorption programs of Cai and Liou (1982) and Takano and Jaweera (1985) are extended to include hexagonal ice crystals randomly and horizontally oriented in space. The scattering and polarization results for the ice crystals are calculated. The results are compared with measurement data. The single-scattering properties for horizontally oriented columns and plates are presented and used to explain halos and arcs observed in the atmopshere. In the second section, the theory and computations for multiple scattering in cirrus clouds containing oriented ice crystals are presented. The radiative transfer in clouds composed of horizontally oriented ice crystals is formulated. Also, reflected and transmitted intensities, planetary albedo, and polarization in multiple scattering by ice crystals are discussed.

  4. Crystal structure and DFT calculations of andrographiside

    NASA Astrophysics Data System (ADS)

    Seth, Saikat Kumar; Banerjee, Sukdeb; Kar, Tanusree

    2010-02-01

    Crystal and molecular structure of a labdane diterpenoid glucoside, andrographiside ( 1) is determined from 2D-NMR and X-ray diffraction data. The 2D-NMR study indicates that the carbohydrate moiety is in ?-linkage and the sugar moiety is linked to C-19 of the aglycon. These observations are further confirmed from the X-ray diffraction studies. Both the six-membered rings are in chair conformation whereas the glucose ring adopts a twist-boat conformation. The molecular geometries and electronic structure of ( 1) were calculated at the DFT level using the hybrid exchange-correlation functional, BLYP, PW91 and PBE.

  5. 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

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

    E-print Network

    , 2005; FINAL REVISION July 15, 2005; ACCEPTED July 27, 2005) Abstract The plague-causing bacterium 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

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

    E-print Network

    Davidchack, Ruslan 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. Crystal Structure of a Cyclotetraicosaphenylene by Peter Mllera

    E-print Network

    Müller, Peter

    Crystal Structure of a Cyclotetraicosaphenylene by Peter Müllera ), Isabel UsoÂna ), Volker Henselb-rigid macrocycle is the cyclotetraicosaphenylene 1. Determining the X-ray crystal structure was a challenge which . In the crystal these channels are filled with liquid solvent which is amorphously frozen during data collection

  9. Crystal structures and freezing of dipolar fluids

    E-print Network

    B. Groh; S. Dietrich

    2000-10-21

    We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the reduced symmetry compared to the nonpolar case the crystals are never strictly cubic. For the Stockmayer (i.e., Lennard-Jones plus dipolar) interaction three phases are found upon increasing the dipole moment: hexagonal, body-centered orthorhombic, and body-centered tetragonal. An even richer phase diagram arises for dipolar soft spheres with a purely repulsive inverse power law potential $\\sim r^{-n}$. A crossover between qualitatively different sequences of phases occurs near the exponent $n=12$. The results are applicable to electro- and magnetorheological fluids. In addition to the exact ground state analysis we study freezing of the Stockmayer fluid by density-functional theory.

  10. Crystal structure of natural phaeosphaeride A.

    PubMed

    Abzianidze, Victoria V; Poluektova, Ekaterina V; Bolshakova, Ksenia P; Panikorovskii, Taras L; Bogachenkov, Alexander S; Berestetskiy, Alexander O

    2015-08-01

    The asymmetric unit of the title compound, C15H23NO5, contains two independent mol-ecules. Phaeosphaeride A contains two primary sections, an alkyl chain consisting of five C atoms and a cyclic system consisting of fused five- and six-membered rings with attached substituents. In the crystal, the mol-ecules form layered structures. Nearly planar sheets, parallel to the (001) plane, form bilayers of two-dimensional hydrogen-bonded networks with the hy-droxy groups located on the inter-ior of the bilayer sheets. The network is constructed primarily of four O-H?O hydrogen bonds, which form a zigzag pattern in the (001) plane. The butyl chains inter-digitate with the butyl chains on adjacent sheets. The crystal was twinned by a twofold rotation about the c axis, with refined major-minor occupancy fractions of 0.718?(6):0.282?(6). PMID:26396831

  11. Crystal structure of natural phaeosphaeride A

    PubMed Central

    Abzianidze, Victoria V.; Poluektova, Ekaterina V.; Bolshakova, Ksenia P.; Panikorovskii, Taras L.; Bogachenkov, Alexander S.; Berestetskiy, Alexander O.

    2015-01-01

    The asymmetric unit of the title compound, C15H23NO5, contains two independent mol­ecules. Phaeosphaeride A contains two primary sections, an alkyl chain consisting of five C atoms and a cyclic system consisting of fused five- and six-membered rings with attached substituents. In the crystal, the mol­ecules form layered structures. Nearly planar sheets, parallel to the (001) plane, form bilayers of two-dimensional hydrogen-bonded networks with the hy­droxy groups located on the inter­ior of the bilayer sheets. The network is constructed primarily of four O—H?O hydrogen bonds, which form a zigzag pattern in the (001) plane. The butyl chains inter­digitate with the butyl chains on adjacent sheets. The crystal was twinned by a twofold rotation about the c axis, with refined major–minor occupancy fractions of 0.718?(6):0.282?(6). PMID:26396831

  12. Nonlinear dynamic response of a simple ice-structure interaction model

    SciTech Connect

    Karr, D.G.; Troesch, A.W.; Wingate, W.C. . Dept. of Naval Architecture and Marine Engineering)

    1993-11-01

    The problem addressed in the continuous indentation of a ship or offshore structure into an ice sheet. The impacting ship or offshore structure is represented by a mass-spring-dashpot system having a constant velocity relative to the ice sheet. The dynamic response of this simple analogue model of ice-structure interaction is studied in considerable detail. The complicated, highly nonlinear dynamic response is due to intermittent ice breakage and intermittent contact of the structure with the ice. Periodic motions are found and the periodicity for a particular system is dependent upon initial conditions. For a representative system, a Poincare map is presented showing the fixed points. A description of some of the effects of random variations in system parameters is also presented. Some implications of these findings regarding structural design for ice interaction are discussed.

  13. The First Mammalian Aldehyde Oxidase Crystal Structure

    PubMed Central

    Coelho, Catarina; Mahro, Martin; Trincão, José; Carvalho, Alexandra T. P.; Ramos, Maria João; Terao, Mineko; Garattini, Enrico; Leimkühler, Silke; Romão, Maria João

    2012-01-01

    Aldehyde oxidases (AOXs) are homodimeric proteins belonging to the xanthine oxidase family of molybdenum-containing enzymes. Each 150-kDa monomer contains a FAD redox cofactor, two spectroscopically distinct [2Fe-2S] clusters, and a molybdenum cofactor located within the protein active site. AOXs are characterized by broad range substrate specificity, oxidizing different aldehydes and aromatic N-heterocycles. Despite increasing recognition of its role in the metabolism of drugs and xenobiotics, the physiological function of the protein is still largely unknown. We have crystallized and solved the crystal structure of mouse liver aldehyde oxidase 3 to 2.9 ?. This is the first mammalian AOX whose structure has been solved. The structure provides important insights into the protein active center and further evidence on the catalytic differences characterizing AOX and xanthine oxidoreductase. The mouse liver aldehyde oxidase 3 three-dimensional structure combined with kinetic, mutagenesis data, molecular docking, and molecular dynamics studies make a decisive contribution to understand the molecular basis of its rather broad substrate specificity. PMID:23019336

  14. Crystal structure of MboIIA methyltransferase.

    SciTech Connect

    Osipiuk, J.; Walsh, M. A.; Joachimiak, A.; Biosciences Division; Univ. of Gdansk; Medical Research Council France

    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 {angstrom} resolution the crystal structure of a {beta}-class DNA MTase MboIIA (M {center_dot} MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M {center_dot} 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 {center_dot} MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M {center_dot} RsrI. However, the cofactor-binding pocket in M {center_dot} MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases.

  15. Sensitivity of Cirrus Bidirectional Reflectance to Vertical Inhomogeneity of Ice Crystal Habits and Size Distributions for Two MODIS Bands

    E-print Network

    Baum, Bryan A.

    and Size Distributions for Two MODIS Bands Ping Yang 1,4 , Bo-Cai Gao 2 , Bryan A. Baum 3 , Warren J _________________________________ Corresponding author address: Dr. Ping Yang, Code 913, NASA Goddard Space Flight Center, Greenbelt, MD 20771, layers. First, we define the single- and three-layer cirrus cloud models with respect to ice crystal

  16. Crystal Structure of the 30S Ribosomal Subunit from Thermus Thermophilus. Purification, Crystallization and Structure Determination

    SciTech Connect

    Clemons, William M.; Brodersen, Ditlev E.; McCutcheonn, John P.; May, Joanna L.C.; Carter, Andrew P.; Morgan-Warren, Robert J.; Wimberly, Brian T.; Ramakrishnan, Venki

    2009-10-07

    We describe the crystallization and structure determination of the 30 S ribosomal subunit from Thermus thermophilus. Previous reports of crystals that diffracted to 10 {angstrom} resolution were used as a starting point to improve the quality of the diffraction. Eventually, ideas such as the addition of substrates or factors to eliminate conformational heterogeneity proved less important than attention to detail in yielding crystals that diffracted beyond 3 {angstrom} resolution. Despite improvements in technology and methodology in the last decade, the structure determination of the 30 S subunit presented some very challenging technical problems because of the size of the asymmetric unit, crystal variability and sensitivity to radiation damage. Some steps that were useful for determination of the atomic structure were: the use of anomalous scattering from the LIII edges of osmium and lutetium to obtain the necessary phasing signal; the use of tunable, third-generation synchrotron sources to obtain data of reasonable quality at high resolution; collection of derivative data precisely about a mirror plane to preserve small anomalous differences between Bijvoet mates despite extensive radiation damage and multi-crystal scaling; the pre-screening of crystals to ensure quality, isomorphism and the efficient use of scarce third-generation synchrotron time; pre-incubation of crystals in cobalt hexaammine to ensure isomorphism with other derivatives; and finally, the placement of proteins whose structures had been previously solved in isolation, in conjunction with biochemical data on protein-RNA interactions, to map out the architecture of the 30 S subunit prior to the construction of a detailed atomic-resolution model.

  17. Crystal structure prediction from first principles: The crystal structures of glycine

    NASA Astrophysics Data System (ADS)

    Lund, Albert M.; Pagola, Gabriel I.; Orendt, Anita M.; Ferraro, Marta B.; Facelli, Julio C.

    2015-04-01

    Here we present the results of our unbiased searches of glycine polymorphs obtained using the genetic algorithms search implemented in MGAC, modified genetic algorithm for crystals, coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.

  18. THE STRUCTURE OF SURFACE H{sub 2}O LAYERS OF ICE-COVERED PLANETS WITH HIGH-PRESSURE ICE

    SciTech Connect

    Ueta, S.; Sasaki, T. E-mail: takanori@geo.titech.ac.jp

    2013-10-01

    Many extrasolar (bound) terrestrial planets and free-floating (unbound) planets have been discovered. While the existence of bound and unbound terrestrial planets with liquid water is an important question, of particular importance is the question of these planets' habitability. Even for a globally ice-covered planet, geothermal heat from the planetary interior may melt the interior ice, creating an internal ocean covered by an ice shell. In this paper, we discuss the conditions that terrestrial planets must satisfy for such an internal ocean to exist on the timescale of planetary evolution. The question is addressed in terms of planetary mass, distance from a central star, water abundance, and abundance of radiogenic heat sources. In addition, we investigate the structure of the surface H{sub 2}O layers of ice-covered planets by considering the effects of ice under high pressure (high-pressure ice). As a fiducial case, a 1 M{sub ?} planet at 1 AU from its central star and with 0.6-25 times the H{sub 2}O mass of the Earth could have an internal ocean. We find that high-pressure ice layers may appear between the internal ocean and the rock portion on a planet with an H{sub 2}O mass over 25 times that of the Earth. The planetary mass and abundance of surface water strongly restrict the conditions under which an extrasolar terrestrial planet may have an internal ocean with no high-pressure ice under the ocean. Such high-pressure ice layers underlying the internal ocean are likely to affect the habitability of the planet.

  19. The crystal structure of calcite III Joseph R. Smyth

    E-print Network

    Smyth, Joseph R.

    The crystal structure of calcite III Joseph R. Smyth Department of Geological Sciences, University of Technology, Pasadena, CA. Abstract. The crystal structure of calcite III has been deduced from existing high of the calcite I structure. The structure is monoclinic with space group C2 and a Z of 6. There are two Ca

  20. Crystal structure of the dynein motor domain.

    PubMed

    Carter, Andrew P; Cho, Carol; Jin, Lan; Vale, Ronald D

    2011-03-01

    Dyneins are microtubule-based motor proteins that power ciliary beating, transport intracellular cargos, and help to construct the mitotic spindle. Evolved from ring-shaped hexameric AAA-family adenosine triphosphatases (ATPases), dynein's large size and complexity have posed challenges for understanding its structure and mechanism. Here, we present a 6 angstrom crystal structure of a functional dimer of two ~300-kilodalton motor domains of yeast cytoplasmic dynein. The structure reveals an unusual asymmetric arrangement of ATPase domains in the ring-shaped motor domain, the manner in which the mechanical element interacts with the ATPase ring, and an unexpected interaction between two coiled coils that create a base for the microtubule binding domain. The arrangement of these elements provides clues as to how adenosine triphosphate-driven conformational changes might be transmitted across the motor domain. PMID:21330489

  1. Crystal structure of the Golgi casein kinase.

    PubMed

    Xiao, Junyu; Tagliabracci, Vincent S; Wen, Jianzhong; Kim, Soo-A; Dixon, Jack E

    2013-06-25

    The family with sequence similarity 20 (Fam20) kinases phosphorylate extracellular substrates and play important roles in biomineralization. Fam20C is the Golgi casein kinase that phosphorylates secretory pathway proteins within Ser-x-Glu/pSer motifs. Mutations in Fam20C cause Raine syndrome, an osteosclerotic bone dysplasia. Here we report the crystal structure of the Fam20C ortholog from Caenorhabditis elegans. The nucleotide-free and Mn/ADP-bound structures unveil an atypical protein kinase-like fold and highlight residues critical for activity. The position of the regulatory ?C helix and the lack of an activation loop indicate an architecture primed for efficient catalysis. Furthermore, several distinct elements, including the presence of disulfide bonds, suggest that the Fam20 family diverged early in the evolution of the protein kinase superfamily. Our results reinforce the structural diversity of protein kinases and have important implications for patients with disorders of biomineralization. PMID:23754375

  2. The Crystal Structures of Potentially Tautomeric Compounds

    NASA Astrophysics Data System (ADS)

    Furmanova, Nina G.

    1981-08-01

    Data on the structures of potentially proto-, metallo-, and carbono-tropic compounds, obtained mainly by X-ray diffraction, are surveyed. The results of neutron and electron diffraction studies have also been partly used. It is shown that a characteristic feature of all the systems considered is the formation of hydrogen or secondary bonds ensuring the contribution of both possible tautomeric forms to the structure. Systematic consideration of the experimental data leads to the conclusion that there is a close relation between the crystal structure and the dynamic behaviour of the molecules in solution and that secondary and hydrogen bonds play a significant role in the tautomeric transition. The bibliography includes 152 references.

  3. Beam-splitting code for light scattering by ice crystal particles within geometric-optics approximation

    NASA Astrophysics Data System (ADS)

    Konoshonkin, Alexander V.; Kustova, Natalia V.; Borovoi, Anatoli G.

    2015-10-01

    The open-source beam-splitting code is described which implements the geometric-optics approximation to light scattering by convex faceted particles. This code is written in C++ as a library which can be easy applied to a particular light scattering problem. The code uses only standard components, that makes it to be a cross-platform solution and provides its compatibility to popular Integrated Development Environments (IDE's). The included example of solving the light scattering by a randomly oriented ice crystal is written using Qt 5.1, consequently it is a cross-platform solution, too. Both physical and computational aspects of the beam-splitting algorithm are discussed. Computational speed of the beam-splitting code is obviously higher compared to the conventional ray-tracing codes. A comparison of the phase matrix as computed by our code with the ray-tracing code by A. Macke shows excellent agreement.

  4. 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.

  5. T-1020 NaI crystal test for DM-Ice

    SciTech Connect

    Maruyama, Reina; Heeger, Karsten; Pierpoint, Zachary; Pettus, Walter; Broerman, Benjamin; Hilgenberg, Chris; Webber, David; /Wisconsin U., Madison

    2011-11-03

    This is a memorandum of understanding between the Fermi National Accelerator Laboratory (Fermilab) and the experiments of the NaI Crystal Test for DM-Ice from the University of Wisconsin who have committed to participate in detector tests to be carried out during the 2011-2012 Fermilab Neutrino program. The memorandum is intended primarily for the purpose of recording expectations for budget estimates and work allocations for Fermilab, the funding agencies and the participating institutions. It reflects an arrangement that currently is satisfactory to the parties; however, it is recognized and anticipated that changing circumstances of the evolving research program will necessitate revisions. The parties agree to modify this memorandum to reflect such required adjustments. Actual contractual obligations will be set forth in separate documents. The DM-Ice collaboration is designing a sodium-iodide (NaI) based detector for a direct dark matter search. The detectors should have low readout noise and background levels to carry out a sensitive search. A 17-kg version of the experiment is running at the South Pole, 2500 m deep in the Antarctic ice, and a large scale experiment is currently being designed. One of the keys to the success of the experiment is to have a good understanding of the background levels intrinsic in the NaI detectors. To measure the background level, the detectors have to be shielded against cosmic rays. The lead shielding used for DAMIC in the Minos Underground Areas is a well-suited location for this test since it offers enough overburden to shield against cosmic rays, lead shielding, and experimental infrastructure. The goal of the test is to assess the background levels in the detector and to assess the characteristics of phosphorescence induced by muons and 100 keV-3 MeV gamma rays.

  6. Two-Dimensional Crystallization of Gastric H(+),K(+)-ATPase for Structural Analysis by Electron Crystallography.

    PubMed

    Abe, Kazuhiro

    2016-01-01

    Electron crystallography of two-dimensional (2D) crystals has provided important information on the structural biology of P-type ATPases. Here, I describe the procedure for making 2D crystals of gastric H(+),K(+)-ATPase purified from pig stomach. The 2D crystals are produced by dialyzing detergent-solubilized H(+),K(+)-ATPase mixed with synthetic phospholipids. Removal of the detergent induces the reconstitution of H(+),K(+)-ATPase molecules into the lipid bilayer. In the presence of fluorinated phosphate analogs, or in combination with transporting cations or the specific antagonist SCH28080, H(+),K(+)-ATPase forms crystalline 2D arrays. The molecular conformation and morphology of the 2D crystals vary depending on the crystallizing conditions. Using these 2D crystals, three-dimensional structures of H(+),K(+)-ATPase can be generated by data correction from ice-embedded 2D crystals using cryo-electron microscopy, followed by processing the recorded images using electron crystallography methods. PMID:26695054

  7. Millimeter wave scattering from ice crystals and their aggregates: Comparing cloud model simulations with X- and Ka-band radar measurements

    NASA Astrophysics Data System (ADS)

    Botta, Giovanni; Aydin, Kultegin; Verlinde, Johannes; Avramov, Alexander E.; Ackerman, Andrew S.; Fridlind, Ann M.; McFarquhar, Greg M.; Wolde, Mengistu

    2011-01-01

    Arctic clouds are often mixed-phase, such that the radiative properties of the clouds are a strong function of the relative amounts of cloud liquid and ice. Modeling studies have shown that the poorly understood ice phase processes are the regulators of the liquid water fraction. However, evaluating the fidelity of the model ice parameterizations has proven to be a difficult task. This study evaluates results of different ice microphysics representations in a cloud resolving model (CRM) using cloud radar measurements. An algorithm is presented to generate realistic ice crystals and their aggregates from which radar backscattering cross sections may be calculated using a generalized solution for a cluster of spheres. The aggregate is composed of a collection of ice crystals, each of which is constructed from a cluster of tiny ice spheres. Each aggregate satisfies the constraints set by the component crystal type and the mass-dimensional relationship used in the cloud resolving model, but is free to adjust its aspect ratio. This model for calculating radar backscattering is compared to two spherical and two spheroidal (bulk model) representations for ice hydrometeors. It was found that a refined model for representing the ice hydrometeors, both pristine crystals and their aggregates, is required in order to obtain good comparisons between the CRM calculations and the radar measurements. The addition of the radar-CRM comparisons to CRM-in situ measurements comparisons allowed conclusions about the appropriateness of different CRM ice microphysics parameterizations.

  8. 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.

  9. Elasticity of some mantle crystal structures. II.

    NASA Technical Reports Server (NTRS)

    Wang, H.; Simmons, G.

    1973-01-01

    The single-crystal elastic constants are determined as a function of pressure and temperature for rutile structure germanium dioxide (GeO2). The data are qualitatively similar to those of rutile TiO2 measured by Manghnani (1969). The compressibility in the c direction is less than one-half that in the a direction, the pressure derivative of the shear constant is negative, and the pressure derivative of the bulk modulus has a relatively high value of about 6.2. According to an elastic strain energy theory, the negative shear modulus derivative implies that the kinetic barrier to diffusion decreases with increasing pressure.

  10. Temperature dependent spin structures in Hexaferrite crystal

    NASA Astrophysics Data System (ADS)

    Chao, Y. C.; Lin, J. G.; Chun, S. H.; Kim, K. H.

    2016-01-01

    In this work, the Hexaferrite Ba0.5Sr1.5Zn2Fe12O22 (BSZFO) is studied due to its interesting characteristics of long-wavelength spin structure. Ferromagnetic resonance (FMR) is used to probe the magnetic states of BSZFO single crystal and its temperature dependence behavior is analyzed by decomposing the multiple lines of FMR spectra into various phases. Distinguished phase transition is observed at 110 K for one line, which is assigned to the ferro(ferri)-magnetic transition from non-collinear to collinear spin state.

  11. Cooling rate and ice-crystal measurement in biological specimens plunged into liquid ethane, propane, and Freon 22.

    PubMed

    Ryan, K P; Bald, W B; Neumann, K; Simonsberger, P; Purse, D H; Nicholson, D N

    1990-06-01

    Specimens sandwiched between copper planchettes were plunged up to a depth of 430 mm into coolants used for cryofixation. Hydrated gelatin containing a miniature thermocouple was used to mimic the behaviour of tissue during freezing. Gelatin and red blood cells were used for ice-crystal analysis. Ethane produced the fastest cooling rates and the smallest ice-crystal profiles, and Freon 22 produced the slowest cooling rates and the largest crystal profiles. Smaller crystal profiles were often seen in the centre of the specimens than in subsurface zones. The results show that ethane, rather than propane, should be used for freezing metal-sandwiched freeze-fracture specimens by the plunging method, and probably also in the jet-cooling method. They further suggest that good cryofixation could occur at the centre of thin specimens rather than only at their surfaces. Comparison between theoretical and experimental ice-crystal sizes was satisfactory, indicating that where the experimental parameters can be defined then realistic predictions can be made regarding cryofixation results. PMID:2395171

  12. Near Surface Structure of Organic Semiconductor Tetracene Single Crystal

    NASA Astrophysics Data System (ADS)

    Wakabayashi, Yusuke; Morisaki, Hazuki; Kimura, Tsuyoshi; Miwa, Kazumoto; Koretsune, Takashi; Takeya, Jun

    2014-03-01

    Electric conduction in organic crystals is highly anisotropic because of the anisotropic molecular orbitals. Crystal structure governs the transfer through the overlap integral among the highest occupied (or lowest unoccupied) molecular orbitals. In case of organic devices, the place where electrons conduct is the interface. Therefore, the surface structure of organic single crystals is relevant. Surface relaxation of the structure of rubrene single crystal was firstly observed by means of surface x-ray diffraction a few years ago. This time we performed similar measurement on tetracene single crystal, whose molecular shape has large similarity with rubrene while the crystal structure is very different. Tetracene single crystal was grown by the physical vapor transport method, and the surface x-ray diffraction experiments were performed at BL-3A and 4C of the Photon Factory, KEK, Japan. Obtained electron density profile shows a large structural deformation at the surface layer of tetracene.

  13. Crystal structure of yeast Sco1

    SciTech Connect

    Abajian, Carnie; Rosenzweig, Amy C.

    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.

  14. Crystal structure of human nicotinamide riboside kinase.

    PubMed

    Khan, Javed A; Xiang, Song; Tong, Liang

    2007-08-01

    Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD(+) as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 A resolution and in a ternary complex with ADP and tiazofurin at 2.7 A resolution. The active site is located in a groove between the central parallel beta sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations. PMID:17698003

  15. The Crystal Structure of Human Argonaute2

    SciTech Connect

    Schirle, Nicole T.; MacRae, Ian J.

    2012-07-18

    Argonaute proteins form the functional core of the RNA-induced silencing complexes that mediate RNA silencing in eukaryotes. The 2.3 angstrom resolution crystal structure of human Argonaute2 (Ago2) reveals a bilobed molecule with a central cleft for binding guide and target RNAs. Nucleotides 2 to 6 of a heterogeneous mixture of guide RNAs are positioned in an A-form conformation for base pairing with target messenger RNAs. Between nucleotides 6 and 7, there is a kink that may function in microRNA target recognition or release of sliced RNA products. Tandem tryptophan-binding pockets in the PIWI domain define a likely interaction surface for recruitment of glycine-tryptophan-182 (GW182) or other tryptophan-rich cofactors. These results will enable structure-based approaches for harnessing the untapped therapeutic potential of RNA silencing in humans.

  16. Structural Modifications in Liquid Crystals and Liquid Crystal Polymers.

    NASA Astrophysics Data System (ADS)

    Legge, Coulton Heath

    Available from UMI in association with The British Library. The effect of doping liquid crystals and liquid crystal polymers with either photoactive molecules or cross links was investigated. Selective irradiation of low molar mass and polymer liquid crystals doped with a photoactive unit results in either a Eto Z or Zto E isomerisation of the photoactive unit. (4-butyl -4^'methoxyazobenzene and methyl beta-(1-naphthyl)propenoate were the photoactive molecules investigated.) The effect of the isomerisation is such as to cause a depression of the LC to I phase transition temperature of the system, which may be monitored optically. Both the overall depression and response is found to be dependent upon the concentration of chromophore present (a maximum depression of 50^circC in T_{rm Nl} was observed in one system). Orientational changes of the molecular units in some liquid crystal polymer samples were also observed as a result of the isomerisation. The changes were found to differ if the isomerisation took place in the glass phase of the polymer, where only the chromophore units rotated, or in the liquid crystal phase, where both chromophore and liquid crystal units rotated. In some low molar mass mixtures the incorporation of the photoactive molecule resulted in a biphasic liquid crystal + isotropic region whose breadth was dependant upon the chromophore concentration. Incorporation of cross-links into liquid crystal polymers to yield free-standing monodomain samples are shown to have a complete memory of the orientational configuration at the time of crosslinking. This memory is demonstrated through samples in which the parent polymer system is first aligned in a magnetic field prior to crosslinking. The resulting films exhibit a remarkable memory effect, in that the sample may be held in the isotropic phase for >2 weeks, but on cooling into the liquid crystal phase region, both the original director and the degree of preferred orientation are recovered.

  17. 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)

  18. Crystal Structure of Staphylococcus aureus Cas9.

    PubMed

    Nishimasu, Hiroshi; Cong, Le; Yan, Winston X; Ran, F Ann; Zetsche, Bernd; Li, Yinqing; Kurabayashi, Arisa; Ishitani, Ryuichiro; Zhang, Feng; Nureki, Osamu

    2015-08-27

    The RNA-guided DNA endonuclease Cas9 cleaves double-stranded DNA targets with a protospacer adjacent motif (PAM) and complementarity to the guide RNA. Recently, we harnessed Staphylococcus aureus Cas9 (SaCas9), which is significantly smaller than Streptococcus pyogenes Cas9 (SpCas9), to facilitate efficient in vivo genome editing. Here, we report the crystal structures of SaCas9 in complex with a single guide RNA (sgRNA) and its double-stranded DNA targets, containing the 5'-TTGAAT-3' PAM and the 5'-TTGGGT-3' PAM, at 2.6 and 2.7 Å resolutions, respectively. The structures revealed the mechanism of the relaxed recognition of the 5'-NNGRRT-3' PAM by SaCas9. A structural comparison of SaCas9 with SpCas9 highlighted both structural conservation and divergence, explaining their distinct PAM specificities and orthologous sgRNA recognition. Finally, we applied the structural information about this minimal Cas9 to rationally design compact transcriptional activators and inducible nucleases, to further expand the CRISPR-Cas9 genome editing toolbox. PMID:26317473

  19. Crystal Structure of Bacillus subtilis Signal Peptide Peptidase A

    E-print Network

    Paetzel, Mark

    Crystal Structure of Bacillus subtilis Signal Peptide Peptidase A Sung-Eun Nam, Apollos C. Kim Bacillus subtilis SppA (SppABS). *Corresponding author. E-mail address: mpaetzel@sfu.ca. Abbreviations used the first crystal structure of a Gram-positive bacterial SppA. The 2.4-Å- resolution structure of Bacillus

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

    E-print Network

    Soljaèiæ, Marin

    Broadband super-collimation in a hybrid photonic crystal structure Rafif E. Hamam, Mihai Ibanescu, USA rafif@mit.edu Abstract: We propose a two dimensional (2D) photonic crystal (PhC) structure of holes). We theoretically and numerically investigate the collimation mechanism in our 2D structure

  1. Crystal Structure, Rotational Symmetry and Quasicrystals Frank Rioux

    E-print Network

    Rioux, Frank

    Crystal Structure, Rotational Symmetry and Quasicrystals Frank Rioux Department of Chemistry College of St. Benedict St. John's University Prior to 1991 crystals were defined to be solids having only with the crystal lattice, followed as required by the uncertainty principle, a delocalization of the momentum

  2. STRUCTURE NOTE Crystal Structure of a Truncated Version of the Phage

    E-print Network

    STRUCTURE NOTE Crystal Structure of a Truncated Version of the Phage Protein gpD Changsoo Chang,1 utilized in this technique are of considerable interest. The high-resolution crystal structure of gp crystallized in a larger cell with two trimers in the asymmetric unit, the structure of this truncated version

  3. 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.

  4. Radiostratigraphy and age structure of the Greenland Ice Sheet

    PubMed Central

    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

    2015-01-01

    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. Key Points Phase information predicts reflection slope and simplifies reflection tracing Reflections can be dated away from ice cores using a simple ice flow model Radiostratigraphy is often disrupted near the onset of fast ice flow PMID:26213664

  5. Crystal structure of strontium dinickel iron orthophosphate

    PubMed Central

    Ouaatta, Said; Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen

    2015-01-01

    The title compound, SrNi2Fe(PO4)3, synthesized by solid-state reaction, crystallizes in an ordered variant of the ?-CrPO4 structure. In the asymmetric unit, two O atoms are in general positions, whereas all others atoms are in special positions of the space group Imma: the Sr cation and one P atom occupy the Wyckoff position 4e (mm2), Fe is on 4b (2/m), Ni and the other P atom are on 8g (2), one O atom is on 8h (m) and the other on 8i (m). The three-dimensional framework of the crystal structure is built up by [PO4] tetra­hedra, [FeO6] octa­hedra and [Ni2O10] dimers of edge-sharing octa­hedra, linked through common corners or edges. This structure comprises two types of layers stacked alternately along the [100] direction. The first layer is formed by edge-sharing octa­hedra ([Ni2O10] dimer) linked to [PO4] tetra­hedra via common edges while the second layer is built up from a strontium row followed by infinite chains of alternating [PO4] tetra­hedra and FeO6 octa­hedra sharing apices. The layers are held together through vertices of [PO4] tetra­hedra and [FeO6] octa­hedra, leading to the appearance of two types of tunnels parallel to the a- and b-axis directions in which the Sr cations are located. Each Sr cation is surrounded by eight O atoms. PMID:26594419

  6. Crystal structures of the human adiponectin receptors

    PubMed Central

    Tanabe, Hiroaki; Fujii, Yoshifumi; 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

    2015-01-01

    Adiponectin stimulation of its receptors, AdipoR1 and AdipoR2, increases AMPK and PPAR activities, 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 receptor (GPCR)s. 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 GPCRs, enclose a large cavity where three conserved histidine residues coordinate a zinc ion. The zinc-binding structure may play a role in the adiponectin-stimulated AMPK phosphorylation and UCP2 upregulation. Adiponectin may broadly interact with the extracellular face, rather than the C-terminal flexible 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

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. The boundary element method for light scattering by ice crystals and its implementation in BEM++

    NASA Astrophysics Data System (ADS)

    Groth, S. P.; Baran, A. J.; Betcke, T.; Havemann, S.; ?migaj, W.

    2015-12-01

    A number of methods exist for solving the problem of electromagnetic scattering by atmospheric ice crystals. Amongst these methods, only a few are used to generate "benchmark" results in the atmospheric science community. Most notably, the T-matrix method, Discrete Dipole Approximation, and the Finite-Difference Time-Domain method. The Boundary Element Method (BEM), however, has received considerably less attention in this community despite its extensive use and development in other areas of applied mathematics and engineering. Recently the group of Betcke et al. (2015 [1]) at University College London has released a high performance open source boundary element library called BEM++. In this paper, we employ BEM++ to calculate the scattering properties of hexagonal ice columns of fixed orientation, as well as more complicated particles such as hollow columns and bullet-rosettes. The results for hexagonal columns are compared to those obtained using a highly accurate and well-established T-matrix method (Baran et al., 2001 [2]) for a range of different wavelengths and size parameters. It is shown that the results are in excellent agreement and that BEM++ is a fast alternative to the T-matrix method and others for generating benchmark results. However, the large memory requirements of BEM++ cause it to be limited to size parameters ~15 on a standard desktop PC if an accuracy of roughly 1% is required. The main advantages of BEM++ over many other methods are its flexibility to be applied to homogeneous dielectric particles of arbitrarily complex shape, and its open availability. This flexibility is illustrated by the application of BEM++ to scattering by hollow columns with different cavity types, as well as bullet-rosettes with 2-6 branches.

  12. Crystal structure of morpholin-4-ium cinnamate

    PubMed Central

    Smith, Graham

    2015-01-01

    In the anhydrous salt formed from the reaction of morpholine with cinnamic acid, C4H10NO+·C9H7O2 ?, the acid side chain in the trans-cinnamate anion is significantly rotated out of the benzene plane [C—C—C— C torsion angle = 158.54?(17)°]. In the crystal, one of the the aminium H atoms is involved in an asymmetric three-centre cation–anion N—H?(O,O?) R 1 2(4) hydrogen-bonding inter­action with the two carboxyl­ate O-atom acceptors of the anion. The second aminium-H atom forms an inter-species N—H?Ocarboxyl­ate hydrogen bond. The result of the hydrogen bonding is the formation of a chain structure extending along [100]. Chains are linked by C—H?O inter­actions, forming a supra­molecular layer parallel to (01-1). PMID:26594560

  13. 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.

  14. Crystal Structure of Homo Sapiens Kynureninase†

    PubMed Central

    Lima, Santiago; Kristoforov, Roman; Momany, Cory; Phillips, Robert S.

    2008-01-01

    Kynureninase is a member of a large family of catalytically diverse but structurally homologous pyridoxal-5?-phosphate dependent enzymes known as the aspartate aminotransferase superfamily or ?-family. The Homo sapiens and other eukaryotic constitutive kynureninases preferentially catalyze the hydrolytic cleavage of 3-hydroxy-L-kynurenine to produce 3-hydroxyanthranilate and L-alanine, while L-kynurenine is the substrate of many prokaryotic inducible kynureninases. The human enzyme was cloned with an N-terminal hexahistidine tag, expressed, and purified from a bacterial expression system using Ni-metal ion affinity chromatography. Kinetic characterization of the recombinant enzyme reveals classic Michaelis-Menten behavior, with a Km= 28.3 ± 1.9 ?M, and a specific activity of 1.75 ?mol min-1 mg-1 for 3-hydroxy-DL-kynurenine. Crystals of recombinant kynureninase were obtained that diffracted to 2.0 Å, and the atomic structure of the PLP-bound holoenzyme was solved by molecular replacement using the Pseudomonas fluorescens kynureninase structure (PDB accession 1qz9) as the phasing model. A structural superposition with the P. fluorescens kynureninase revealed that these two structures resemble the “open” and “closed” conformations of aspartate aminotransferase. The comparison illustrates the dynamic nature of these proteins’ small domains and reveals a role for Arg-434 similar to that in other AAT ?-family members. Docking of 3-hydroxy-L-kynurenine into the human kynureninase active site suggests that Asn-333 and His-102 are involved in substrate binding and molecular discrimination between inducible and constitutive kynureninase substrates. PMID:17300176

  15. Crystal structure of human nicotinic acid phosphoribosyltransferase.

    PubMed

    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. PMID:26042198

  16. 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. PMID:26042198

  17. Crystallization and Structure Determination of Superantigens and Immune Receptor Complexes.

    PubMed

    Rödström, Karin E J; Lindkvist-Petersson, Karin

    2016-01-01

    Structure determination of superantigens and the complexes they form with immune receptors have over the years provided insight in their modes of action. This technique requires growing large and highly ordered crystals of the superantigen or receptor-superantigen complex, followed by exposure to X-ray radiation and data collection. Here, we describe methods for crystallizing superantigens and superantigen-receptor complexes using the vapor diffusion technique, how the crystals may be optimized, and lastly data collection and structure determination. PMID:26676036

  18. Layers of quasi-horizontally oriented ice crystals in cirrus clouds observed by a two-wavelength polarization lidar.

    PubMed

    Borovoi, Anatoli; Balin, Yurii; Kokhanenko, Grigorii; Penner, Iogannes; Konoshonkin, Alexander; Kustova, Natalia

    2014-10-01

    Layers of quasi-horizontally oriented ice crystals in cirrus clouds are observed by a two-wavelength polarization lidar. These layers of thickness of several hundred meters are identified by three attributes: the backscatter reveals a sharp ridge while the depolarization ratio and color ratio become deep minima. These attributes have been justified by theoretical calculations of these quantities within the framework of the physical-optics approximation. PMID:25322032

  19. Crystal Structure of the Ribosome at 5.5 Resolution

    E-print Network

    Economou, Tassos

    Crystal Structure of the Ribosome at 5.5 Å Resolution Marat M. Yusupov,1 * Gulnara Zh. Yusupova,1 the crystal structure of the complete Thermus thermophilus 70S ribosome containing bound messenger RNA and transfer RNAs (tRNAs) at 5.5 angstrom resolution. All of the 16S, 23S, and 5S ribosomal RNA (rRNA) chains

  20. Symmetrybroken crystal structure of elemental boron at low temperature

    E-print Network

    Widom, Michael

    Symmetry­broken crystal structure of elemental boron at low temperature M. Widom Department Academy of Sciences, Bratislava, Slovakia (Dated: November 6, 2007) The crystal structure of boron­ lations found its energy to be greater than the energy of the #­rhombohedral (red) form, implying # cannot

  1. Hybrid Single-Nanowire Photonic Crystal and Microresonator Structures

    E-print Network

    Loncar, Marko

    Hybrid Single-Nanowire Photonic Crystal and Microresonator Structures Carl J. Barrelet, Jiming Bao that combines chemically synthesized single nanowire emitters with lithographically defined photonic crystal and racetrack microresonator structures. Finite-difference time-domain calculations were used to design nanowire

  2. 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…

  3. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    ERIC Educational Resources Information Center

    Cady, Susan G.

    1997-01-01

    Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

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

    SciTech Connect

    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.

    2014-11-18

    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.

  5. 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

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

    DOE PAGESBeta

    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.; et al

    2014-11-18

    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 amore »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.« less

  7. The effects of small ice crystals on the infrared radiative properties of cirrus clouds. Semiannual status report, 1 October 1989-31 March 1990

    SciTech Connect

    Takano, Y.; Liou, K.N.; Asano, S.; Heymsfield, A.; Minnis, P.

    1990-04-01

    To be successful in the development of satellite retrieval methodologies for the determination of cirrus cloud properties, fundamental scattering and absorption data on nonspherical ice crystals that are found in cirrus clouds must be available. Recent aircraft observations (Platt et al.) reveal that there is a large amount of small ice particles, on the order of 10 micron, in cirrus clouds. Thus it is important to explore the potential differences in the scattering and absorption properties of ice crystals with respect to their sizes and shapes. In this study the effects of nonspherical small ice crystals on the infrared radiative properties of cirrus clouds are investigated using light scattering properties of spheroidal particles. In Section 2, using the anomalous diffraction theory for spheres and results from the exact spheroid scattering program, efficient parameterization equations are developed for calculations of the scattering and absorption properties for small ice crystals. Parameterization formulas are also developed for large ice crystals using results computed from the geometric ray-tracing technique and the Fraunhofer diffraction theory for spheroids and hexagonal crystals. This is presented in Section 3. Finally, applications to the satellite remote sensing are described in Section 4.

  8. New insight into icing and de-icing properties of hydrophobic and hydrophilic structured surfaces based on core-shell particles.

    PubMed

    Chanda, Jagannath; Ionov, Leonid; Kirillova, Alina; Synytska, Alla

    2015-11-25

    Icing is an important problem, which often leads to emergency situations in northern countries. The reduction of icing requires a detailed understanding of this process. In this work, we report on a systematic investigation of the effects of geometry and chemical properties of surfaces on the formation of an ice layer, its properties, and thawing. We compare in detail icing and ice thawing on flat and rough hydrophilic and hydrophobic surfaces. We also show advantages and disadvantages of the surfaces of each kind. We demonstrate that water condenses in a liquid form, leading to the formation of a thin continuous water layer on a hydrophilic surface. Meanwhile, separated rounded water droplets are formed on hydrophobic surfaces. As a result of slower heat exchange, the freezing of rounded water droplets on a hydrophobic surface occurs later than the freezing of the continuous water layer on a hydrophilic one. Moreover, growth of ice on hydrophobic surfaces is slower than on the hydrophilic ones, because ice grows due to the condensation of water vapor on already formed ice crystals, and not due to the condensation on the polymer surface. Rough hydrophobic surfaces also demonstrate a very low ice adhesion value, which is because of the reduced contact area with ice. The main disadvantage of hydrophobic and superhydrophobic surfaces is the pinning of water droplets on them after thawing. Flat hydrophilic poly(ethylene glycol)-modified surfaces also exhibit very low ice adhesion, which is due to the very low freezing point of the water-poly(ethylene glycol) mixtures. Water easily leaves from flat hydrophilic poly(ethylene glycol)-modified surfaces, and they quickly become dry. However, the ice growth rate on poly(ethylene glycol)-modified hydrophilic surfaces is the highest. These results indicate that neither purely (super)hydrophobic polymeric surfaces, nor "antifreeze" hydrophilic ones provide an ideal solution to the problem of icing. PMID:26411650

  9. 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.

  10. Crystal structure of the dynamin tetramer.

    PubMed

    Reubold, Thomas F; Faelber, Katja; Plattner, Nuria; Posor, York; Ketel, Katharina; Curth, Ute; Schlegel, Jeanette; Anand, Roopsee; Manstein, Dietmar J; Noé, Frank; Haucke, Volker; Daumke, Oliver; Eschenburg, Susanne

    2015-09-17

    The mechanochemical protein dynamin is the prototype of the dynamin superfamily of large GTPases, which shape and remodel membranes in diverse cellular processes. Dynamin forms predominantly tetramers in the cytosol, which oligomerize at the neck of clathrin-coated vesicles to mediate constriction and subsequent scission of the membrane. Previous studies have described the architecture of dynamin dimers, but the molecular determinants for dynamin assembly and its regulation have remained unclear. Here we present the crystal structure of the human dynamin tetramer in the nucleotide-free state. Combining structural data with mutational studies, oligomerization measurements and Markov state models of molecular dynamics simulations, we suggest a mechanism by which oligomerization of dynamin is linked to the release of intramolecular autoinhibitory interactions. We elucidate how mutations that interfere with tetramer formation and autoinhibition can lead to the congenital muscle disorders Charcot-Marie-Tooth neuropathy and centronuclear myopathy, respectively. Notably, the bent shape of the tetramer explains how dynamin assembles into a right-handed helical oligomer of defined diameter, which has direct implications for its function in membrane constriction. PMID:26302298

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

    SciTech Connect

    Gaulin, Bruce D.; Zhang, J.; Dahlberg, M. L.; Matthews, Maria J.; Bert, F.; Kermarrec, E.; Fritsch, Katharina; Granroth, Garrett E; Jiramongkolchai, P.; Amato, A.; Baines, C.; Cava, R. J.; Mendels, P.; Schiffer, P

    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.

  12. Spectroscopic, thermal and structural studies on manganous malate crystals

    SciTech Connect

    Thomas, J. Lincy, A. Mahalakshmi, V.; Saban, K. V.

    2013-01-15

    Prismatic crystals of manganous malate have been prepared by controlled ionic diffusion in hydrosilica gel. The structure was elucidated using single crystal X-ray diffraction. The crystals are orthorhombic with space group Pbca. Vibrations of the functional groups were identified by the FTIR spectrum. Thermogravimetric and differential thermal analyses (TG-DTA) were carried out to explore the thermal decomposition pattern of the material. Structural information derived from FTIR and TG-DTA studies is in conformity with the single crystal XRD data.

  13. Structural Analysis of the Redesigned Ice/Frost Ramp Bracket

    NASA Technical Reports Server (NTRS)

    Phillips, D. R.; Dawicke, D. S.; Gentz, S. J.; Roberts, P. W.; Raju, I. S.

    2007-01-01

    This paper describes the interim structural analysis of a redesigned Ice/Frost Ramp bracket for the Space Shuttle External Tank (ET). The proposed redesigned bracket consists of mounts for attachment to the ET wall, supports for the electronic/instrument cables and propellant repressurization lines that run along the ET, an upper plate, a lower plate, and complex bolted connections. The eight nominal bolted connections are considered critical in the summarized structural analysis. Each bolted connection contains a bolt, a nut, four washers, and a non-metallic spacer and block that are designed for thermal insulation. A three-dimensional (3D) finite element model of the bracket is developed using solid 10-node tetrahedral elements. The loading provided by the ET Project is used in the analysis. Because of the complexities associated with accurately modeling the bolted connections in the bracket, the analysis is performed using a global/local analysis procedure. The finite element analysis of the bracket identifies one of the eight bolted connections as having high stress concentrations. A local area of the bracket surrounding this bolted connection is extracted from the global model and used as a local model. Within the local model, the various components of the bolted connection are refined, and contact is introduced along the appropriate interfaces determined by the analysts. The deformations from the global model are applied as boundary conditions to the local model. The results from the global/local analysis show that while the stresses in the bolts are well within yield, the spacers fail due to compression. The primary objective of the interim structural analysis is to show concept viability for static thermal testing. The proposed design concept would undergo continued design optimization to address the identified analytical assumptions and concept shortcomings, assuming successful thermal testing.

  14. Ice Cover as a Factor Driving Microbial Community Structure in the Laurentian Great Lakes

    NASA Astrophysics Data System (ADS)

    McKay, R. M.; Beall, B.; Oyserman, B.; Smith, D.; Bullerjahn, G.; Morris, P.; Twiss, M. R.

    2013-12-01

    Lakes serve as rapid responding sentinels of human influence on the natural environment rendering them powerful tools to advance our understanding of a changing climate on microbial community structure and function. Whereas we possess a baseline knowledge of microbial diversity in the Great Lakes, we know little about how these communities respond to the manifestations of climate change. Through collaboration with U.S.- and Canadian Coast Guards, winter surveys have been conducted on Lake Erie since 2007. The surveys have captured extremes in ice extent ranging from expansive ice cover through 2011 to nearly ice-free waters in winter 2012, a condition driven by a warm positive Arctic Oscillation. We showed that dramatic changes in annual ice cover were accompanied by equally dramatic shifts in phytoplankton community structure. Expansive ice cover documented for Lake Erie in winters 2010 and 2011 supported ice-associated phytoplankton blooms dominated by physiologically robust, filamentous centric diatoms. Transcriptomic analysis of the winter bloom offers insights into the success of this psychrophilic community. By comparison, ice free conditions promoted the growth of small-sized cells supported by analysis of size-fractionated chlorophyll a and flow cytometry. The phytoplankton community in winter 2013 was dominated by microplankton-sized filamentous diatoms, coincident with expansive ice cover and thus returning to the size structure of the 2010 and 2011 communities. Reduced size is recognized as a universal ecological response to global warming in aquatic systems although it usually marks a response to climate warming over multiple years, not a single season as reported here. Fig. 1. Winter surveys conducted on Lake Erie over two years demonstrated tight coupling between microplankton Chl a biomass and total Chl a during winter 2010-11 (purple, green), a year of expansive ice cover. A warm positive Arctic Oscillation resulted in negligible ice cover on Lake Erie in 2011-12. Coincident with the ice-free conditions, a strong departure from a microplankton-dominated system was documented (red, yellow).

  15. Sensitivity of Cirrus Bidirectional Reflectance at MODIS Bands to Vertical Inhomogeneity of Ice Crystal Habits and Size Distribution

    NASA Technical Reports Server (NTRS)

    Yang, P.; Gao, B.-C.; Baum, B. A.; Wiscombe, W.; Hu, Y.; Nasiri, S. L.; Soulen, P. F.; Heymsfield, A. J.; McFarquhar, G. M.; Miloshevich, L. M.

    2000-01-01

    A common assumption in satellite imager-based cirrus retrieval algorithms is that the radiative properties of a cirrus cloud may be represented by those associated with a specific ice crystal shape (or habit) and a single particle size distribution. However, observations of cirrus clouds have shown that the shapes and sizes of ice crystals may vary substantially with height within the clouds. In this study we investigate the sensitivity of the top-of-atmosphere bidirectional reflectances at two MODIS bands centered at 0.65 micron and 2.11 micron to the cirrus models assumed to be either a single homogeneous layer or three distinct but contiguous, layers. First, we define the single- and three-layer cirrus cloud models with respect to ice crystal habit and size distribution on the basis of in situ replicator data acquired during the First ISCCP Regional Experiment (FIRE-II), held in Kansas during the fall of 1991. Subsequently, fundamental light scattering and radiative transfer theory is employed to determine the single scattering and the bulk radiative properties of the cirrus cloud. Regarding the radiative transfer computations, we present a discrete form of the adding/doubling principle by introducing a direct transmission function, which is computationally straightforward and efficient an improvement over previous methods. For the 0.65 micron band, at which absorption by ice is negligible, there is little difference between the bidirectional reflectances calculated for the one- and three-layer cirrus models, suggesting that the vertical inhomogeneity effect is relatively unimportant. At the 2.11 micron band, the bidirectional reflectances computed for both optically thin (tau = 1) and thick (tau = 10) cirrus clouds show significant differences between the results for the one- and three-layer models. The reflectances computed for the three-layer cirrus model are substantially larger than those computed for the single-layer cirrus. Finally, we find that cloud reflectance is very sensitive to the optical properties of the small crystals that predominate in the top layer of the three-layer cirrus model. It is critical to define the most realistic geometric shape for the small "quasi-spherical" ice crystals in the top layer for obtaining reliable single-scattering parameters and bulk radiative properties of cirrus.

  16. Ice island creation, drift, recurrences, mechanical properties, and interactions with arctic offshore oil production structures. Final report

    SciTech Connect

    Sackinger, W.M.; Jeffries, M.O.; Li, Fucheng; Lu, Mingchi

    1991-03-01

    Research and engineering studies on first-year sea ice for over two decades has resulted in the design, construction, and operation of jacket platforms, of artificial islands, and of massive gravity structures which routinely withstand moving sea ice of thickness up to 2 meters. However, the less-common interactions between such structures and moving multiyear ice ({ge}3 meters thick), and also moving ice islands (10 to 60 meters thick) remain as the unknown and potentially most serious hazard for Arctic offshore structures. In this study, research was addressed across the complete span of remaining questions regarding such features. Ice island components, thickness distributions, scenarios and models for the interactions of massive ice features with offshore structures, all were considered. Ice island morphology and calving studies were directed at the cluster of 19 ice islands produced in a calving from the Ward Hunt Ice Shelf on Ellesmere Island in 1983, and also at a calving from the Milne Ice Shelf in 1988. The statistics of ice island dynamics, on both a short-term small-scale basis and also on a long-term basis, were studied. Typical wind velocities of 5 to 7.5 meters per second led to ice island speeds of about 0.014 of the wind speed, at an angle of 20{degrees} to the right of the wind direction. Ice island samples were tested for their stress/strain characteristics. Compressive strength values ranged from 1.64 MPa at a strain rate of 2 {times} 10{sup {minus}7} s{sup {minus}1} to 6.75 MPa at a strain rate of 1 {times} 10{sup {minus}3} s{sup {minus}1}. Scenarios for ice island/structure interactions were developed, and protective countermeasures such as spray ice and ice rubble barriers were suggested. Additional computer modeling of structure/ice interactions for massive ice features is recommended.

  17. A lifelong Odyssey: from structural and morphological engineering of functional solids to bio-chirogenisis and pathological crystallization

    NASA Astrophysics Data System (ADS)

    Lahav, Meir; Leiserowitz, Leslie

    2015-11-01

    This cooperative endeavour first describes early studies in chemical crystallography, encompassing molecular packing modes, characterization of weak hydrogen bonds, the engineering of functional crystals and monitoring of reaction pathways in molecular crystals by x-ray and neutron diffraction. With the design of ‘tailor-made’ auxiliary molecules, it became possible to correlate molecular enantiomerism and crystal enantiomorphism, to control the early stages of crystal nucleation, to resolve enantiomers by crystallization, induce the precipitation of metastable polymorphs, and shed light on the role played by solvent on crystal growth. With such auxiliaries, the structure of mixed crystals was revised and the ability to perform ‘absolute’ asymmetric synthesis in host centrosymmetric crystals demonstrated. With the introduction of grazing incidence synchrotron x-ray diffraction from liquid surfaces it also became possible to design and characterize crystalline thin film architectures at the air-water interface providing a general insight on the mechanism of crystal nucleation at the molecular level, in particular that of ice and cholesterol. Finally the collective knowhow from these studies were crucial for obtaining homochiral peptides prepared from the polymerization of racemates of amphiphilic amino acids dissolved in aqueous solution, and for experiments towards elucidating the pathological crystallization of cholesterol and the malaria pigment in Plasmodium-infected red blood cells.

  18. Development of a structural concept to resist impacts from multiyear ice floes, ridges, and icebergs

    SciTech Connect

    Gerwick, B.C.; Potter, R.E.; Rojansky, M.

    1984-05-01

    Large multi-year ice features and icebergs may have masses ranging up to 20 million tons or more and may move in the open water at speeds up to 1 knot, thus developing tremendous kinetic energy. A stepped structure concept has been developed to resist these impacts and to transfer the resultant forces and moments into the foundation thus developing a relatively high concentrated reaction force against the ice tending to spall and split it, thus causing a multi-modal failure of the ice, as well as using up kinetic energy at a relatively controlled rate. Calculated ice forces and ice failure modes will be presented. The stepped structure concept is primarily applicable to production platforms in water depths of 50 to 200 meters, which are subject to impact of large ice features such as multi-year ridges, floes, and icebergs The resulting global ice loads are reduced by 50 percent or more as compared to those developed by a vertical or a steep sided structure. Overturning moments are reduced, thus reducing maxima soil bearing values. The structure itself is efficient in its use of structural materials, and is practicable for construction in prestressed reinforced concrete or steel/ concrete hybrid construction. It has acceptable draft during tow and can carry a fully outfitted deck. It is stable during all stages of installation.

  19. 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.

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

    NASA Technical Reports Server (NTRS)

    Sassen, Kenneth; Arnott, W. Patrick; OCStarr, David; Mace, Gerald G.; Wang, Zhien; Poellot, Michael R.

    2002-01-01

    Hurricane Nora traveled up the Bala Peninsula coast in the unusually warm El Nino 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 US, where it was studied from the Facility for Atmospheric Remote Sensing (FARS) in Salt Lake City, Utah. 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 optical displays, which acted as a tracer for the hurricane cirrus, despite the limited lifetimes of individual ice crystals. Lidar polarization data indicate widespread regions of uniform ice plate orientations, and in situ particle masticator 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 thunderstorm updrafts into the upper troposphere. This created a reservoir of haze particles that continued to produce halide-saltcontaminated ice crystals during the extended period of cirrus cloud maintenance. The reference that marine microliters are embedded in the replicas of 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 or a global scale, are discussed.

  1. A Dominant Factor for Structural Classification of Protein Crystals.

    PubMed

    Qi, Fei; Fudo, Satoshi; Neya, Saburo; Hoshino, Tyuji

    2015-08-24

    With the increasing number of solved protein crystal structures, much information on protein shape and atom geometry has become available. It is of great interest to know the structural diversity for a single kind of protein. Our preliminary study suggested that multiple crystal structures of a single kind of protein can be classified into several groups from the viewpoint of structural similarity. In order to broadly examine this finding, cluster analysis was applied to the crystal structures of hemoglobin (Hb), myoglobin (Mb), human serum albumin (HSA), hen egg-white lysozyme (HEWL), and human immunodeficiency virus type 1 protease (HIV-1 PR), downloaded from the Protein Data Bank (PDB). As a result of classification by cluster analysis, 146 crystal structures of Hb were separated into five groups. The crystal structures of Mb (n = 284), HEWL (n = 336), HSA (n = 63), and HIV-1 PR (n = 488) were separated into six, five, three, and six groups, respectively. It was found that a major factor causing these structural separations is the space group of crystals and that crystallizing agents have an influence on the crystal structures. Amino acid mutation is a minor factor for the separation because no obvious point mutation making a specific cluster group was observed for the five kinds of proteins. In the classification of Hb and Mb, the species of protein source such as humans, rabbits, and mice is another significant factor. When the difference in amino sequence is large among species, the species of protein source is the primary factor causing cluster separation in the classification of crystal structures. PMID:26230289

  2. Crystal structure of the Varkud satellite ribozyme.

    PubMed

    Suslov, Nikolai B; DasGupta, Saurja; Huang, Hao; Fuller, James R; Lilley, David M J; Rice, Phoebe A; Piccirilli, Joseph A

    2015-11-01

    The Varkud satellite (VS) ribozyme mediates rolling-circle replication of a plasmid found in the Neurospora mitochondrion. We report crystal structures of this ribozyme from Neurospora intermedia at 3.1 Å resolution, which revealed an intertwined dimer formed by an exchange of substrate helices. In each protomer, an arrangement of three-way helical junctions organizes seven helices into a global fold that creates a docking site for the substrate helix of the other protomer, resulting in the formation of two active sites in trans. This mode of RNA-RNA association resembles the process of domain swapping in proteins and has implications for RNA regulation and evolution. Within each active site, adenine and guanine nucleobases abut the scissile phosphate, poised to serve direct roles in catalysis. Similarities to the active sites of the hairpin and hammerhead ribozymes highlight the functional importance of active-site features, underscore the ability of RNA to access functional architectures from distant regions of sequence space, and suggest convergent evolution. PMID:26414446

  3. Statistical structural analysis of rotor impact ice shedding

    NASA Technical Reports Server (NTRS)

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

    1991-01-01

    The statistical characteristics of impact ice shear strength are analyzed, with emphasis placed on the most probable shear strength and statistical distribution of an ice deposit. Several distribution types are considered: the Weibull, two-parameter Weibull, and exponential distributions, as well as the Gumbell distribution of the smallest extreme and the Gumbell distribution of the largest extreme. It is concluded that the Weibull distribution yields the best results; however, the expected life, shape parameter, and scale parameter should be determined separately for each case of varying wind speed and droplet size. The theoretical predictions of shear stresses in a specific rotating ice shape are compared, and it is noted that when the effects of lift are added to the theoretical model and the interference is calculated with a new mean and standard deviation, the probability of ice shed is computed as 36.64 pct.

  4. Photonic crystal structures with tunable structure color as colorimetric sensors.

    PubMed

    Wang, Hui; Zhang, Ke-Qin

    2013-01-01

    Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs) to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM) by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors. PMID:23539027

  5. Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

    PubMed Central

    Wang, Hui; Zhang, Ke-Qin

    2013-01-01

    Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs) to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM) by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors. PMID:23539027

  6. The hierarchical structure of glacial climatic oscillations: interactions between ice-sheet dynamics and climate

    NASA Astrophysics Data System (ADS)

    Paillard, Didier

    1995-04-01

    Abrupt climatic oscillations around the North Atlantic have been identified recently in Greenland ice cores as well as in North Atlantic marine sediment cores. The good correlation between the ‘Dansgaard-Oeschger events’ in the ice and the ‘Heinrich events’ in the ocean suggests that climate, in the North Atlantic region, underwent several massive reorganizations in the last glacial period. A characteristic feature of these events seems to be their hierarchical structure. Every 7 to 10-thousand years, when the temperature is close to its minimum, the ice-sheet undergoes a massive iceberg discharge. This Heinrich event is then followed by an abrupt warming, then by several other oscillations, each one lasting between one and two thousand years. These secondary oscillations do not have a clear signature in marine sediments but constitute most of the ‘Dansgaard-Oeschger events’ found in the ice. Here we use a simplified model coupling an ice-sheet and an ocean basin, in order to illustrate how the interactions between these two components can lead to such a hierarchical structure. The ice-sheet model exhibits internal oscillations composed of ice-sheet growing phases and basal ice melting phases that induce massive iceberg discharges. These massive fresh water inputs in the ocean stop for a moment the thermohaline circulation, enhancing the temperature contrast between low- and high-latitudes. Just after this event, the thermohaline circulation restarts and an abrupt warming of high-latitude regions is observed. For some parameter values, these warmer temperatures have in turn some influence on the ice-sheet, inducing secondary oscillations similar to those found in paleoclimatic records. Although the mechanism presented here may be too grossly simplified, it nevertheless underlines the potential importance of the coupling between ice-sheet dynamics and oceanic thermohaline circulation on the structure of the climatic records during the last glacial period.

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

    SciTech Connect

    Avanesov, A.G.; Zhorin, V.V.; Pisarenko, V.F.

    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.

  8. Crystal Structures of Human NUDT5 Reveal Insights into the Structural Basis of the Substrate Specificity

    E-print Network

    Tian, Weidong

    Crystal Structures of Human NUDT5 Reveal Insights into the Structural Basis of the Substrate-ribosylation by hydrolyzing ADPR to AMP and ribose 5-phosphate. We report here the crystal structures of hNUDT5 in apo form- sugars over other sugar nucleotides. Structural comparisons with E. coli ADPRase ORF209 and ADPXase ORF

  9. 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.

  10. 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.

  11. Analysis of the structure and morphology of fenoxycarb crystals.

    PubMed

    Zeglinski, Jacek; Svärd, Michael; Karpinska, Jolanta; Kuhs, Manuel; Rasmuson, Åke C

    2014-09-01

    In this paper, we have explored the relationship between surface structure and crystal growth and morphology of fenoxycarb (FC). Experimental vs. predicted morphologies/face indices of fenoxycarb crystals are presented. Atomic-scale surface structures of the crystalline particles, derived from experimentally indexed single crystals, are also modelled. Single crystals of fenoxycarb exhibit a platelet-like morphology which closely matches predicted morphologies. The solvent choice does not significantly influence either morphology or crystal habit. The crystal morphology is dominated by the {001} faces, featuring weakly interacting aliphatic or aromatic groups at their surfaces. Two distinct modes of interaction of a FC molecule in the crystal can be observed, which appear to be principal factors governing the microscopic shape of the crystal: the relatively strong collateral and the much weaker perpendicular bonding. Both forcefield-based and quantum-chemical calculations predict that the aromatic and aliphatic terminated {001} faces have comparably high stability as a consequence of weak intermolecular bonding. Thus we predict that the most developed {001} surfaces of fenoxycarb crystals should be terminated randomly, favouring neither aliphatic nor aromatic termination. PMID:25089714

  12. Crystal Structure of Mycobacterium tuberculosis D-3-Phosphoglycerate Dehydrogenase

    E-print Network

    Grant, Gregory

    Crystal Structure of Mycobacterium tuberculosis D-3-Phosphoglycerate Dehydrogenase EXTREME of D-3-phosphoglyc- erate dehydrogenase from Mycobacterium tuberculosis has been determined at 2.3 Å bacteria such as Mycobacterium, Bacillus subtilis, Corynebacterium, plants such as Arabidopsis, and higher

  13. A machine learning approach to crystal structure prediction

    E-print Network

    Fischer, Christopher Carl

    2007-01-01

    This thesis develops a machine learning framework for predicting crystal structure and applies it to binary metallic alloys. As computational materials science turns a promising eye towards design, routine encounters with ...

  14. The Effect of High Pressure on Crystal Structure Topology 

    E-print Network

    Wood, Peter Andrew

    2008-01-01

    This thesis describes the effects of the application of high pressure to single crystals of small organic compounds. A range of different structural analysis techniques have been used with the emphasis on whole molecule ...

  15. 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 ...

  16. 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.

  17. Southern Ocean frontal structure and sea-ice formation rates revealed by elephant seals

    PubMed Central

    Charrassin, J.-B.; Hindell, M.; Rintoul, S. R.; Roquet, F.; Sokolov, S.; Biuw, M.; Costa, D.; Boehme, L.; Lovell, P.; Coleman, R.; Timmermann, R.; Meijers, A.; Meredith, M.; Park, Y.-H.; Bailleul, F.; Goebel, M.; Tremblay, Y.; Bost, C.-A.; McMahon, C. R.; Field, I. C.; Fedak, M. A.; Guinet, C.

    2008-01-01

    Polar regions are particularly sensitive to climate change, with the potential for significant feedbacks between ocean circulation, sea ice, and the ocean carbon cycle. However, the difficulty in obtaining in situ data means that our ability to detect and interpret change is very limited, especially in the Southern Ocean, where the ocean beneath the sea ice remains almost entirely unobserved and the rate of sea-ice formation is poorly known. Here, we show that southern elephant seals (Mirounga leonina) equipped with oceanographic sensors can measure ocean structure and water mass changes in regions and seasons rarely observed with traditional oceanographic platforms. In particular, seals provided a 30-fold increase in hydrographic profiles from the sea-ice zone, allowing the major fronts to be mapped south of 60°S and sea-ice formation rates to be inferred from changes in upper ocean salinity. Sea-ice production rates peaked in early winter (April–May) during the rapid northward expansion of the pack ice and declined by a factor of 2 to 3 between May and August, in agreement with a three-dimensional coupled ocean–sea-ice model. By measuring the high-latitude ocean during winter, elephant seals fill a “blind spot” in our sampling coverage, enabling the establishment of a truly global ocean-observing system. PMID:18695241

  18. Ganymede's internal structure including thermodynamics of magnesium sulfate oceans in contact with ice

    NASA Astrophysics Data System (ADS)

    Vance, Steve; Bouffard, Mathieu; Choukroun, Mathieu; Sotin, Christophe

    2014-06-01

    The large icy moons of Jupiter contain vast quantities of liquid water, a key ingredient for life. Ganymede and Callisto are weaker candidates for habitability than Europa, in part because of the model-based assumption that high-pressure ice layers cover their seafloors and prevent significant water-rock interaction. Water-rock interactions may occur, however, if heating at the rock-ice interface melts the high pressure ice. Highly saline fluids would be gravitationally stable, and might accumulate under the ice due to upward migration, refreezing, and fractionation of salt from less concentrated liquids. To assess the influence of salinity on Ganymede's internal structure, we use available phase-equilibrium data to calculate activity coefficients and predict the freezing of water ice in the presence of aqueous magnesium sulfate. We couple this new equation of state with thermal profiles in Ganymede's interior-employing recently published thermodynamic data for the aqueous phase-to estimate the thicknesses of layers of ice I, III, V, and VI. We compute core and silicate mantle radii consistent with available constraints on Ganymede's mass and gravitational moment of inertia. Mantle radii range from 800 to 900 km for the values of salt and heat flux considered here (4-44 mW m-2 and 0 to 10 wt% MgSO4). Ocean concentrations with salinity higher than 10 wt% have little high pressure ice. Even in a Ganymede ocean that is mostly liquid, achieving such high ocean salinity is permissible for the range of likely S/Si ratios. However, elevated salinity requires a smaller silicate mantle radius to satisfy mass and moment-of-inertia constraints, so ice VI is always present in Ganymede's ocean. For lower values of heat flux, oceans with salinity as low as 3 wt% can co-exist with ice III. Available experimental data indicate that ice phases III and VI become buoyant for salinity higher than 5 wt% and 10 wt%, respectively. Similar behavior probably occurs for ice V at salinities higher than 10 wt%. Flotation can occur over tens of kilometers of depth, indicating the possibility for upward ‘snow’ or other exotic modes of heat and material transport. We assess Ganymede's interior structure for oceans with magnesium sulfate. New activity models predict freezing of ice in magnesium sulfate solutions. High ocean salinities are permitted by constraints on Ganymede's sulfur content. Stability under high pressure ice implies water rock contact and layered oceans. Upward ‘snow’ of high-pressure ices occurs in the lower depths of salty oceans.

  19. Geometrical-optics solution to light scattering by droxtal ice crystals

    E-print Network

    Baum, Bryan A.

    that lidar-based retrievals of polar strato- spheric clouds are quite sensitive to the shape of small ice stratospheric clouds on the basis of lidar returns. Yang et al.24 speculated that small ice particles ob- served.1310, 290.5850, 290.1310, 280.1310. 1. Introduction Cirrus clouds play an important role in the energy

  20. Simulation of structural phase transition in two dimensional ionic crystal

    NASA Astrophysics Data System (ADS)

    Zhang, Dongsheng; Vernizzi, Graziano; Olvera de La Cruz, Monica

    2010-03-01

    We investigate the structure of a two-dimensional monovalent ionic crystal observed in cationic-anionic molecules adsorbed into surfaces by molecular dynamics simulations. The pair interaction between ions include a short-range Lennard-Jones term and a long-range electrostatic term. When the dielectric constant is small, electrostatic interactions dominate and the crystal form a regular square lattice. At large values of the dielectric constant the Lennard-Jones attraction dominates, and the crystal form a triangular lattice. We study the phase diagram of this model and the properties of the structural transition.

  1. Band structure mapping of photonic crystal intersubband detectors

    NASA Astrophysics Data System (ADS)

    Schartner, S.; Golka, S.; Pflügl, C.; Schrenk, W.; Andrews, A. M.; Roch, T.; Strasser, G.

    2006-10-01

    The authors report on a quantum well infrared detector embedded in a surface-plasmon waveguide and processed into a deeply etched photonic crystal structure. The device was characterized by collecting the polarization dependent response spectra at different angles of incidence. With this method it is possible to map the photonic band structure by directly detecting the modes of the photonic crystal. It therefore represents a new and direct characterization procedure for photonic crystals. The device shows a strong mixing between TE and TM polarized modes, which is caused by the asymmetric vertical waveguide design.

  2. The hierarchical structure of glacial climatic oscillations: Interactions between ice-sheet dynamics and climate

    SciTech Connect

    Paillard, D.

    1995-04-01

    Abrupt climatic oscillations around the North Atlantic have been identified recently in Greenland ice cores as well as in North Atlantic marine sediment cores. The good correlation between the {open_quote}Dansgaard Oeschger events{close_quote} in the ice and the {open_quote}Heinrich events{close_quote} in the ocean suggests climate, in the North Atlantic region, underwent several massive reorganizations in the last glacial period. A characteristic feature seems to be their hierarchical structure. Every 7 to 10-thousand years, when the temperature is close to its minimum, the ice-sheet undergoes a massive iceberg discharge. This Heinrich event is followed by an abrupt warming. then by other oscillations, each lasting between one and two thousand years. These secondary oscillations do not have a clear signature in marine sediments but constitute most of the{open_quote} Dansgaard-Oeschger events{close_quote} found in the ice. A simplified model coupling an ice-sheet and an ocean basin, to illustrate how the interactions between these two components can lead to such a hierarchical structure. The ice-sheet model exhibits internal oscillations composed of growing phases and basal ice melting phases that induce massive iceberg discharges. These fresh water inputs in the ocean stop for a moment the thermohaline circulation, enhancing the temperature contrast between low- and high-latitudes. Just after this event, the thermohaline circulation restarts and an abrupt warming of high-latitude regions is observed. For some parameter values, these warmer temperatures have some influence on the ice-sheet, inducing secondary oscillations similar to those found in paleoclimatic records. Although the mechanism presented here may be too grossly simplified. it nevertheless underlines the potential importance of the coupling between ice-sheet dynamics and oceanic thermohaline circulation on the structure of the climatic records during the last glacial period. 33 refs., 14 figs., 1 tab.

  3. Regional surface melt constrained from exposed strata on the Greenland ice sheet using structural geology, satellite imagery and IcePod data.

    NASA Astrophysics Data System (ADS)

    Tinto, K. J.; Bell, R. E.; Porter, D. F.; Das, I.; Frearson, N.; Bertinato, C.; Boghosian, A.; Chu, W.; Creyts, T. T.; Dhakal, T.; Dong, L.; Starke, S. E.

    2014-12-01

    Surface melt in the ablation zone of Greenland varies considerably, with increasing rates over the satellite observational period. Prior to airborne and satellite altimetry studies, the record is primarily based on point measurements. Here, we develop an independent method of estimating supraglacial melt from satellite images to produce a broad spatial record of mass balance in west Greenland through three decades. The ablation zone along the margin of the ice sheet in central west Greenland shows a band of dark grey ice approximately 25 km wide traceable over 150 km from 66° 40' N to 68° 20' N, inland from Kangerlussuaq, and visible again to the north of Jakobshavn Isbrae. This grey ice is characterized by large, km-scale zigzags of alternating dark and light ice bands. Ice penetrating radar data show that the outcropping ice throughout this band is strongly stratified, with strata dipping inland towards the centre of the ice sheet. The large zigzags across the ice surface are seen on the surface where these dipping strata undulate, or when the ice surface is incised by meltwater channels. The amplitude of the zigzags is determined by the relative dip of the strata and the surface topography. We focus on data from the Russell Glacier, where surface velocity is on the order of 100 m/yr, and surface melt erodes the bare ice on the order of 1 m/yr. While ice flow moves the exposed strata upwards and towards the margin, surface melt displaces the exposed trace of the stratigraphy down dip, i.e. towards the interior of the ice sheet. By cross-correlating satellite images from a 30 year period we can distinguish the seaward movement of ice surface features, such as crevasses and melt channels that move with ice flow, from the landward apparent displacement of the exposed strata. We combine this with high resolution DEMs, photographs and shallow ice radar from Operation IceBridge and the IcePod instrument suite to constrain the geometry of the ice surface and exposed strata. By combining satellite and airborne observations we demonstrate that the apparent displacement of the exposed strata documents the increased surface melt over the last three decades. Integrating structural geology into the surface mass balance analysis provides unique insights into the spatial variability of melt across the region.

  4. Crystal structure of a actinide metals at high compression

    SciTech Connect

    Fast, L.; Soederlind, P.

    1996-05-01

    The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure. {copyright} {ital 1996 American Institute of Physics.}

  5. The distorted close-packed crystal structure of methane A

    NASA Astrophysics Data System (ADS)

    Maynard-Casely, H. E.; Bull, C. L.; Guthrie, M.; Loa, I.; McMahon, M. I.; Gregoryanz, E.; Nelmes, R. J.; Loveday, J. S.

    2010-08-01

    We have determined the full crystal structure of the high-pressure phase methane A. X-ray single-crystal diffraction data were used to determine the carbon-atom arrangement, and neutron powder diffraction data from a deuterated sample allowed the deuterium atoms to be located. It was then possible to refine all the hydrogen positions from the single-crystal x-ray data. The structure has 21 molecules in a rhombohedral unit cell, and is quite strongly distorted from the cubic close-packed structure of methane I, although some structural similarities remain. Full knowledge of this structure is important for modeling of methane at higher pressures, including in relation to the mineralogy of the outer solar system. We discuss interesting structural parallels with the carbon tetrahalides.

  6. Life Cycle of Sea-Ice Frazil, or grease ice

    E-print Network

    Washington at Seattle, University of

    Life Cycle of Sea-Ice Sea-water ~ 35 psu Frazil, or grease ice - small crystals Thickens Nilas Thickens Ice Floes Calm Conditions Rough Conditions Pancake Ice Thickens Thickening: - thermodynamic = congelation ice - mechanical = finger rafting = ridging FIRST-YEAR ICE ~ 4-10 psu flat and ridged 1-2 m thick

  7. 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.

  8. Low field domain wall dynamics in artificial spin-ice basis structure

    NASA Astrophysics Data System (ADS)

    Kwon, J.; Goolaup, S.; Lim, G. J.; Kerk, I. S.; Chang, C. H.; Roy, K.; Lew, W. S.

    2015-10-01

    Artificial magnetic spin-ice nanostructures provide an ideal platform for the observation of magnetic monopoles. The formation of a magnetic monopole is governed by the motion of a magnetic charge carrier via the propagation of domain walls (DWs) in a lattice. To date, most experiments have been on the static visualization of DW propagation in the lattice. In this paper, we report on the low field dynamics of DW in a unit spin-ice structure measured by magnetoresistance changes. Our results show that reversible DW propagation can be initiated within the spin-ice basis. The initial magnetization configuration of the unit structure strongly influences the direction of DW motion in the branches. Single or multiple domain wall nucleation can be induced in the respective branches of the unit spin ice by the direction of the applied field.

  9. 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.

  10. Chapter 9 Crystal Structure Although the symmetry and beauty of crystals have always excited curiosity and wonder, the

    E-print Network

    Lee, Ho Sung

    1-1 Chapter 9 Crystal Structure Although the symmetry and beauty of crystals have always excited by the fact that when he accidently dropped a crystal of calcite (a form of calcium carbonate), it fractured into smaller crystals that had the same interfacial angles between their plane surface as did the original

  11. 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.

  12. Crystal structure transfer in core/shell nanowires.

    PubMed

    Algra, Rienk E; Hocevar, Moïra; Verheijen, Marcel A; Zardo, Ilaria; Immink, George G W; van Enckevort, Willem J P; Abstreiter, Gerhard; Kouwenhoven, Leo P; Vlieg, Elias; Bakkers, Erik P A M

    2011-04-13

    Structure engineering is an emerging tool to control opto-electronic properties of semiconductors. Recently, control of crystal structure and the formation of a twinning superlattice have been shown for III-V nanowires. This level of control has not been obtained for Si nanowires, the most relevant material for the semiconductor industry. Here, we present an approach, in which a designed twinning superlattice with the zinc blende crystal structure or the wurtzite crystal structure is transferred from a gallium phosphide core wire to an epitaxially grown silicon shell. These materials have a difference in lattice constants of only 0.4%, which allows for structure transfer without introducing extra defects. The twinning superlattices, periodicity, and shell thickness can be tuned with great precision. Arrays of free-standing Si nanotubes are obtained by a selective wet-chemical etch of the core wire. PMID:21417242

  13. Dielectric constant adjustments in computations of the scattering properties of solid ice crystals using the Generalized Multi-particle Mie method

    NASA Astrophysics Data System (ADS)

    Lu, Yinghui; Aydin, Kültegin; Clothiaux, Eugene E.; Verlinde, Johannes

    2014-03-01

    Ice crystal scattering properties at microwave radar wavelengths can be modeled with the Generalized Multi-particle Mie (GMM) method by decomposing an ice crystal into a cluster of tiny spheres composed of solid ice. In this decomposition the mass distribution of the tiny spheres in the cluster is no longer equivalent to that in the original ice crystal because of gaps between the tiny spheres. To compensate for the gaps in the cluster representation of an ice crystal in the GMM computation of crystal scattering properties, the Maxwell Garnett approximation is used to estimate what the dielectric function of the tiny spheres (i.e., the inclusions) in the cluster must be to make the cluster of tiny spheres with associated air gaps (i.e., the background matrix) dielectrically equivalent to the original solid ice crystal. Overall, compared with the T-matrix method for spheroids outside resonance regions this approach agrees to within mostly 0.3 dB (and often better) in the horizontal backscattering cross section ?hh and the ratio of horizontal and vertical backscattering cross sections ?hh/?vv, and 6% for the amplitude scattering matrix elements Re{S22-S11} and Im{S22} in the forward direction. For crystal sizes and wavelengths near resonances, where the scattering parameters are highly sensitive to the crystal shape, the differences are generally within 1.2 dB for ?hh and ?hh/?vv, 20% for Re{S22-S11} and 6% for Im{S22}. The Discrete Dipole Approximation (DDA) results for the same spheroids are generally closer than those of GMM to the T-matrix results. For hexagonal plates the differences between GMM and the DDA at a W-band wavelength (3.19 mm) are mostly within 0.6 dB for ?hh, 1 dB for ?hh/?vv, 11% for Re{S22-S11} and 12% for Im{S22}. For columns the differences are within 0.3 dB for ?hh and ?hh/?vv, 8% for Re{S22-S11} and 4% for Im{S22}. This method shows higher accuracy than an alternative method that artificially increases the thickness of ice plates to provide the same mass as the original ice crystal.

  14. The Crystal and Molecular Structure of Dianhydrogossypol

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Dianhydrogossypol (4,4'-dihydroxy-5,5'-diisopropyl-7,7'-dimethyl-bis(3H-naphtho[1,8-bc]furan-3-one)) was made by refluxing gossypol in m-xylene. Proton NMR confirmed that complete conversion was achieved over several hours. Single crystals were obtained by slow evaporation of the product from dichl...

  15. Structural characteristics and second order nonlinear optical properties of borate crystals

    E-print Network

    Osnabrück, Universität

    Structural characteristics and second order nonlinear optical properties of borate crystals D. Xue optical (NLO) responses of some typical borate crystals with various crystal structures have been the reported inorganic crystal structures there are in total only 15% of noncentrosymmetric structure

  16. THE ELECTRONIC STRUCTURE OF SMOOTHLY DEFORMED CRYSTALS: WANNIER FUNCTIONS AND THE CAUCHY-BORN

    E-print Network

    Lu, Jianfeng

    THE ELECTRONIC STRUCTURE OF SMOOTHLY DEFORMED CRYSTALS: WANNIER FUNCTIONS AND THE CAUCHY-BORN RULE WEINAN E AND JIANFENG LU Abstract. The electronic structure of a smoothly deformed crystal is ana- lyzed structure of perfect crystals, particularly the equilibrium structure. Here by "perfect crystals" we mean

  17. EFFECT OF LASER LIGHT ON MATTER. LASER PLASMAS: Effects of CO2 laser radiation on large orthophosphoric acid and water drops and on spherical ice crystals

    NASA Astrophysics Data System (ADS)

    Rudash, V. K.

    1994-02-01

    An experimental investigation is reported of the conditions present during evaporation of suspended orthophosphoric acid and water drops, and of spherical ice crystals with a radius of the order of 1 mm when the laser radiation power density was 20-104 W cm-2 at the wavelength of 10.6 ?m. The lower limit of explosive evaporation was determined for H3PO4 drops and ice crystals. Only one evaporation mechanism of H3PO4 drops was observed (this mechanism was explosive), but there were two mechanisms in the case of water drops (convective with vapour ejection and explosive) and spherical ice crystals (melting followed by evaporation of a water drop and explosive evaporation). Repeated explosions of H2O drops were observed for a power density w = 104 W cm-2 when the beam diameter was 10 mm.

  18. Trehalose solution viscosity at low temperatures measured by dynamic light scattering method: Trehalose depresses molecular transportation for ice crystal growth

    NASA Astrophysics Data System (ADS)

    Uchida, Tsutomu; Nagayama, Masafumi; Gohara, Kazutoshi

    2009-12-01

    The inhibitory effects of trehalose on ice crystal growth were discussed on the basis of the viscosity measurements of aqueous solutions via the dynamic light-scattering method. The temperature and concentration conditions of the solution were ranged between 268 and 343 K and up to 50 wt%, respectively, which were feasible for applying this novel technique and were useful in the indirect measurement of the macroscopic dynamic properties of the trehalose solutions. A comparison of the viscosity data with those reported in the literatures indicated the validity of this method for measuring the viscosity. The nonlinearity of the temperature and concentration dependences of the trehalose solutions suggested that two different hydrogen-bonding networks exist in the solutions within the investigated range. Dilute solutions of less than 10 wt% of trehalose exhibited properties very similar to those of pure water. Higher concentration solutions had large viscosities with large temperature and concentration dependences. This was caused by the decrease in the free water in the solution and the development of hydrogen-bonding networks with hydrated trehalose clusters. Sucrose and maltose solutions had the same properties, so this would be the dominant inhibitory process of disaccharides on ice crystal growth.

  19. Single-Crystal Structure of a Covalent Organic Framework

    SciTech Connect

    Zhang, YB; Su, J; Furukawa, H; Yun, YF; Gandara, F; Duong, A; Zou, XD; Yaghi, OM

    2013-11-06

    The crystal structure of a new covalent organic framework, termed COF-320, is determined by single-crystal 3D electron diffraction using the rotation electron diffraction (RED) method for data collection. The COF crystals are prepared by an imine condensation of tetra-(4-anilyl)methane and 4,4'-biphenyldialdehyde in 1,4-dioxane at 120 degrees C to produce a highly porous 9-fold interwoven diamond net. COF-320 exhibits permanent porosity with a Langmuir surface area of 2400 m(2)/g and a methane total uptake of 15.0 wt % (176 cm(3)/cm(3)) at 25 degrees C and 80 bar. The successful determination of the structure of COF-320 directly from single-crystal samples is an important advance in the development of COF chemistry.

  20. Mechanisms of crystal formation in gout-a structural approach.

    PubMed

    Pascual, Eliseo; Addadi, Lia; Andrés, Mariano; Sivera, Francisca

    2015-12-01

    The mechanisms and sites of monosodium urate monohydrate (MSU) crystal deposition in gout have received little attention from the scientific community to date. Formalin fixation of tissues leads to the dissolution of MSU crystals, resulting in their absence from routinely processed pathological samples and hence neglect. However, modern imaging techniques-especially ultrasonography but also conventional CT and dual-energy CT-reveal that MSU crystals form at the cartilage surface as well as inside tendons and ligaments, often at insertion sites. Tophi comprise round white formations of different sizes surrounded by inflammatory tissue. Studies of fibres recovered from gouty synovial fluid indicate that these fibres are likely to be a primary site of crystal formation by templated nucleation, with crystals deposited parallel to the fibres forming transverse bands. In tophi, two areas can be distinguished: one where crystals are formed on cellular tissues and another consisting predominantly of crystals, where secondary nucleation seems to take place; this organization could explain how tophi can grow rapidly. From these observations based on a crystallographic approach, it seems that initial templated nucleation on structural fibres-probably collagen-followed at some sites by secondary nucleation could explain MSU crystal deposition in gout. PMID:26369610

  1. Elastic octopoles and colloidal structures in nematic liquid crystals

    E-print Network

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

    2013-05-14

    We propose a simple theoretical model which explains a formation of dipolar 2D and 3D colloidal structures in nematic liquid crystal. Colloidal particles are treated as effective hard spheres interacting via their elastic dipole, quadrupole and octopole moments. It is shown that octopole moment plays an important role in the formation of 2D and 3D nematic colloidal crystals. We generalize this assumption on the case of the external electric field and theoretically explain a giant electrostriction effect in 3D crystals observed recently [A. Nych et al., Nature Communications \\textbf{4}, 1489 (2013)].

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

    SciTech Connect

    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.

    2015-06-11

    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.

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

    DOE PAGESBeta

    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.

    2015-06-11

    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,more »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.« less

  4. 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.

  5. Boron-oxygen polyanion in the crystal structure of tunellite

    USGS Publications Warehouse

    Clark, J.R.

    1963-01-01

    The crystal structure of tunellite, SrO??3B2O 3??4H2O, with infinite sheets of composition n[B6O9(OH)2]2-, has cations and water molecules in the spaces within the sheets. Adjacent sheets are held together by hydrogen bonding through the water molecules. The boron-oxygen polyanions provide the first example in hydrated borate crystals of one oxygen linked to three borons.

  6. Structure of Blue Phase III of Cholesteric Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Henrich, O.; Stratford, K.; Cates, M. E.; Marenduzzo, D.

    2011-03-01

    We report large scale simulations of the blue phases of cholesteric liquid crystals. Our results suggest a structure for blue phase III, the blue fog, which has been the subject of a long debate in liquid crystal physics. We propose that blue phase III is an amorphous network of disclination lines, which is thermodynamically and kinetically stabilized over crystalline blue phases at intermediate chiralities. This amorphous network becomes ordered under an applied electric field, as seen in experiments.

  7. Formation of lanthanum beryllate real structure under different crystallization conditions

    SciTech Connect

    Tsvetkov, E.G. . E-mail: tsvetkov@uiggm.nsc.ru; Rylov, G.M.; Matrosov, V.N.

    2006-02-02

    The aim of this paper is to characterize the major structural defects of lanthanum beryllate single crystals grown by the Czochralski method, including those doped with rare-earth elements, and to reveal their relationship to specific properties of the crystal structure of La{sub 2}Be{sub 2}O{sub 5} and with their crystallization conditions. As a basic method for research, we used transmission X-ray topography. It was established that the defect state of La{sub 2}Be{sub 2}O{sub 5} crystals prepared by this method can be caused by different types of dislocations and their ordered assemblies, solid-phase inclusions of crucible metal and eutectically co-crystallizing phases, as well as by face growth sectors with elevated content of dopant. We show a possibility for growing single crystals of doped lanthanum beryllate having a minimum quantity of structural defects that could be suitable for manufacture of high quality laser rods.

  8. Crystal structure and characterization of a novel organic optical crystal: 2-Aminopyridinium trichloroacetate

    SciTech Connect

    Dhanaraj, P.V.; Rajesh, N.P.; Vinitha, G.; Bhagavannarayana, G.

    2011-05-15

    Research highlights: {yields} Good quality crystals of 2-aminopyridinium trichloroacetate were grown for first time. {yields} 2-Aminopyridinium trichloroacetate crystal belongs to monoclinic crystal system with space group P21/c. {yields} 2-Aminopyridinium trichloroacetate crystal exhibits third order nonlinear optical properties. {yields} 2-Aminopyridinium trichloroacetate is a low dielectric constant material. -- Abstract: 2-Aminopyridinium trichloroacetate, a novel organic optical material has been synthesized and crystals were grown from aqueous solution employing the technique of controlled evaporation. 2-Aminopyridinium trichloroacetate crystallizes in monoclinic system with space group P2{sub 1}/c and the lattice parameters are a = 8.598(5) A, b = 11.336(2) A, c = 11.023(2) A, {beta} = 102.83(1){sup o} and volume = 1047.5(3) A{sup 3}. High-resolution X-ray diffraction measurements were performed to analyze the structural perfection of the grown crystals. Thermal analysis shows a sharp endothermic peak at 124 {sup o}C due to melting reaction of 2-aminopyridinium trichloroacetate. UV-vis-NIR studies reveal that 2-aminopyridinium trichloroacetate has UV cutoff wavelength at 354 nm. Dielectric studies show that dielectric constant and dielectric loss decreases with increasing frequency and finally it becomes almost a constant at higher frequencies for all temperatures. The negative nonlinear optical parameters of 2-aminopyridinium trichloroacetate were derived by the Z-scan technique.

  9. Understanding molecular crystal structures at extreme conditions 

    E-print Network

    Funnell, Nicholas Paul

    2012-06-22

    Understanding the structure of matter in the solid state could be considered as being one of ‘the big questions’ in chemistry. Whereas the structural behaviour of molecules in the gas phase is relatively well-understood, ...

  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) was synthesized via a catalytic Suzuki cross-coupling reaction, and the crystal structure was determined, and the crystals are noncentrosymmetric, space group Pna21. The crystal structure of AMB features parallel

  11. Crystal structure of human muscle creatine kinase

    E-print Network

    Shen, Yue-quan; Tang, Liang; Zhou, Hai-Meng; Lin, Zheng-jiong

    2001-08-01

    (Muhlebach et al., 1994) and they have high amino-acid sequence identity. Since 1996, several creatine kinase crystal struc- tures have been solved, including mitochondrial CK from sarcomas (sMtCK; Fritz- Wolf et al., 1996), MM-type CK from rabbit (RCK; Rao... of rabbit muscle creatine kinase determined at 2.4 A Ê (Rao et al., 1998) with high sequence identity (?96%) was selected as a search model. Residues with discrepant sequences were replaced with alanine. In the early stage of the molecular replacement...

  12. 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

  13. 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.

  14. Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

    NASA Astrophysics Data System (ADS)

    Neumann, M. A.; van de Streek, J.; Fabbiani, F. P. A.; Hidber, P.; Grassmann, O.

    2015-07-01

    Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50 GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib.

  15. Isobaric annealing of high-density amorphous ice between 0.3 and 1.9 GPa: in situ density values and structural changes.

    PubMed

    Salzmann, Christoph G; Loerting, Thomas; Klotz, Stefan; Mirwald, Peter W; Hallbrucker, Andreas; Mayer, Erwin

    2006-01-21

    We report in situ density values of amorphous ice obtained between 0.3 and 1.9 GPa and 144 to 183 K. Starting from high-density amorphous ice made by pressure-amorphizing hexagonal ice at 77 K, samples were heated at a constant pressure until crystallization to high-pressure ices occurred. Densities of amorphous ice were calculated from those of high-pressure ice mixtures and the volume change on crystallization. In the density versus pressure plot a pronounced change of slope occurs at approximately 0.8 GPa, with a slope of 0.21 g cm(-3) GPa(-1) below 0.8 GPa and a slope of 0.10 g cm(-3) GPa(-1) above 0.8 GPa. Both X-ray diffractograms and Raman spectra of recovered samples show that major structural changes occur up to approximately 0.8 GPa, developing towards those of very high-density amorphous ice reported by (T. Loerting, C. Salzmann, I. Kohl, E. Mayer and A. Hallbrucker, Phys. Chem. Chem. Phys., 2001, 3, 5355) and that further increase of pressure has only a minor effect. In addition, the effect of annealing temperature (T(A)) at a given pressure on the structural changes was studied by Raman spectra of recovered samples in the coupled O-H and decoupled O-D stretching band region: at 0.5 GPa structural changes are observed between approximately 100-116 K, at 1.17 GPa between approximately 121-130 K. Further increase of T(A) or of annealing time has no effect, thus indicating that the samples are fully relaxed. We conclude that mainly irreversible structural changes between 0.3 to approximately 0.8 GPa lead to the pronounced increase in density, whereas above approximately 0.8 GPa the density increase is dominated to a large extent by reversible elastic compression. These results seem consistent with simulation studies by (R. Martonàk, D. Donadio and M. Parrinello, J. Chem. Phys., 2005, 122, 134501) where substantial reconstruction of the topology of the hydrogen bonded network and changes in the ring statistics from e.g. mainly six-membered to mainly nine-membered rings were observed on pressure increase up to 0.9 GPa and further pressure increase had little effect. PMID:16482282

  16. Dynamic structure of superionic protons in hydrogen fluoride crystal

    NASA Astrophysics Data System (ADS)

    Ohde, Yoshiyuki; Tsumuraya, Kazuo

    2013-03-01

    Hydrogen fluoride crystal forms zig-zag chains of hydrogen fluoride molecules forming covalent bond between them. Goldman et al.(J. Chem. Phys.125,044501(2006).) have found the superionic state of the protons in the hydrogen fluoride crystal at 900 K and beyond the pressures at 33 GPa. The present study elucidates the dynamic structure of the protons in the superionic state of the crystal at the extreme conditions with the first principles molecular dynamics method. The strong covalent bond between the proton and the fluorine in the conductor has shown a different dynamic structure from that in the ?-CuI The protons in the conductor are bonded with the nearest fluorine and the other protons are located at incommensurate sites of the bcc fluorine lattice. This is a different dynamic structure from the formation of the incommensurate dynamic copper dimers in the ?-CuI.(Tsumuraya et al . J. Phys. Soc. Jpn. 81,055603(2012).)

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

    SciTech Connect

    Cowan, Benjamin; Lin, M.C.; Schwartz, Brian; Byer, Robert; McGuinness, Christopher; Colby, Eric; England, Robert; Noble, Robert; 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.

  18. Yolk spherocrystal: the structure, composition and liquid crystal template.

    PubMed

    Tong, Hua; Wan, Peng; Ma, Wentao; Zhong, Guirong; Cao, Lianxin; Hu, Jiming

    2008-07-01

    The structure and composition of the yolk spherocrystal, a biomineral developed in the egg yolk sac during the incubation of a chicken embryo, were investigated through various modern analytical methods. Additionally, inside the yolk sac, yolk liquid crystal, a liquid crystalline phase of lipid developed during the incubation of the embryo, was found and investigated. The spherocrystal was found to be a composite composed of calcium carbonate (vaterite and calcite, primarily the former) and the yolk liquid crystal, which is believed to act as an organic template for spherocrystals mineralization, in a concentric multi-layered sphere structure. Moreover, the yolk liquid crystal was found to have a concentric multi-layered spherical structure and a composition consistent with lecithin. We believed that the spherocrystals function as a reservoir for the storage of calcium in the egg yolk sac during the development of the embryo. PMID:18485735

  19. Anisotropy of bond projections in simple crystal structures

    NASA Astrophysics Data System (ADS)

    Šim?nek, Antonín

    2011-10-01

    The nearest-neighbor bond distances represented by the stick-and-ball model of a crystal are projected into planes in order to find the directions from where the projections have maximum or minimum values. The projection directions and their corresponding values of the maxima and minima are presented for simple cubic, body-centered-cubic, face-centered-cubic, sodium chloride, zinc sulfide, diamond, fluorite, cesium chloride, hexagonal close-packed, tungsten carbide, wurtzite, graphite, graphene, and aluminum boride structures. The purely geometrical considerations quantitatively reflect an anisotropy of the bond projections and provide data for a large amount of materials crystallizing in these structures. The presented results can be applied to the description, analysis, and understanding of anisotropic effects related to bond projection in 14 crystal structures. The application of hardness anisotropy for BN, SiC, and TiC is shown.

  20. 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.

  1. Crystal Structure of Bacillus subtilis ?-Amylase in Complex with Acarbose

    PubMed Central

    Kagawa, Masayuki; Fujimoto, Zui; Momma, Mitsuru; Takase, Kenji; Mizuno, Hiroshi

    2003-01-01

    The crystal structure of Bacillus subtilis ?-amylase, in complex with the pseudotetrasaccharide inhibitor acarbose, revealed an hexasaccharide in the active site as a result of transglycosylation. After comparison with the known structure of the catalytic-site mutant complexed with the native substrate maltopentaose, it is suggested that the present structure represents a mimic intermediate in the initial stage of the catalytic process. PMID:14617662

  2. Microscopic characterization of defect structure in RDX crystals.

    PubMed

    Bouma, R H B; Duvalois, W; Van der Heijden, A E D M

    2013-12-01

    Three batches of the commercial energetic material RDX, as received from various production locations and differing in sensitivity towards shock initiation, have been characterized with different microscopic techniques in order to visualize the defect content in these crystals. The RDX crystals are embedded in an epoxy matrix and cross-sectioned. By a treatment of grinding and polishing of the crystals, the internal defect structure of a multitude of energetic crystals can be visualized using optical microscopy, scanning electron microscopy and confocal scanning laser microscopy. Earlier optical micrographs of the same crystals immersed in a refractive index matched liquid could visualize internal defects, only not in the required detail. The combination of different microscopic techniques allows for a better characterization of the internal defects, down to inclusions of approximately 0.5 ?m in size. The defect structure can be correlated to the sensitivity towards a high-amplitude shock wave of the RDX crystals embedded in a polymer bonded explosive. The obtained experimental results comprise details on the size, type and quantity of the defects. These details should provide modellers with relevant and realistic information for modelling defects in energetic materials and their effect on the initiation and propagation of shock waves in PBX formulations. PMID:24117989

  3. The crystal structure of methenyltetrahydromethanopterin cyclohydrolase from Methanobrevibacter ruminantium.

    PubMed

    Carbone, Vincenzo; Schofield, Linley R; Beattie, Amy K; Sutherland-Smith, Andrew J; Ronimus, Ron S

    2013-11-01

    Methenyltetrahydromethanopterin cyclohydrolase (Mch) is involved in the methanogenesis pathway of archaea as a C1 unit carrier where N(5) -formyl-tetrahydromethanopterin is converted to methenyl-tetrahydromethanopterin. Mch from Methanobrevibacter ruminantium was cloned, purified, crystallized and its crystal structure solved at 1.37 Å resolution. A biologically active trimer, the enzyme is composed of two domains including an N-terminal domain of six ?-helices encompassing a series of four ?-sheets and a predominantly anti-parallel ?-sheet at the C-terminus flanked on one side by ?-helices. Sequence and structural alignments have helped identify residues involved in substrate binding and trimer formation. PMID:23873651

  4. Crystal chemistry and structure refinement of five hydrated calcium borates

    USGS Publications Warehouse

    Clark, J.R.; Appleman, D.E.; Christ, C.L.

    1964-01-01

    The crystal structures of the five known members of the series Ca2B6O11??xH2O (x = 1, 5, 5, 7, 9, and 13) have been refined by full-matrix least-squares techniques, yielding bond distances and angles with standard errors of less than 0??01 A?? and 0??5??, respectively. The results illustrate the crystal chemical principles that govern the structures of hydrated borate compounds. The importance of hydrogen bonding in the ferroelectric transition of colemanite is confirmed by more accurate proton assignments. ?? 1964.

  5. Strain history of ice shells of the Galilean satellites from radar detection of crystal orientation fabric

    E-print Network

    Stillman, David E.

    fabric Amy C. Barr1 and David E. Stillman1 Received 29 December 2010; revised 4 February 2011; accepted. Crystal orientation fabric (COF), which is indicative of strain history, can be unambiguously detected to the orbit) radar data. Regions with crystal orientations dictated by the local strain field ("fabric") form

  6. Polarimetric Signatures from Ice Crystals Observed at 95 GHz in Winter Clouds. Part II: Frequencies of Occurrence.

    NASA Astrophysics Data System (ADS)

    Wolde, Mengistu; Vali, Gabor

    2001-04-01

    Data are presented, from a large collection of observations in wintertime clouds in Wyoming, which show that the fraction of cloud volumes from which significant radar polarimetric information can be obtained is small. For example, when averaged over all available samples, signals exceeding the chosen limits of 3 dB for ZDR and 18 dB for linear depolarization ratio were found in just a few percent of the observations for radar beam incidence angles of less than 45°. In general, the polarimetric signatures are interpreted as indicators of the prevalence of pristine and lightly rimed crystals, as opposed to more densely rimed crystals, graupel, or aggregates. However, specific cases are presented to illustrate exceptions to this interpretation.The polarimetric signatures provide information regarding ice crystal types from larger cloud volumes than can be observed with in situ probes, and thus may aid in understanding the evolution and possible origin of hydrometeors in the clouds. They may also help to refine assumptions made in the modeling of radiative transfer through clouds.

  7. A novel actuator phasing method for ultrasonic de-icing of aircraft structures

    NASA Astrophysics Data System (ADS)

    Borigo, Cody J.

    Aircraft icing is a critical concern for commercial and military rotorcraft and fixed-wing aircraft. In-flight icing can lead to dramatic decreases in lift and increases in drag that have caused more than a thousand deaths and hundreds of accidents over the past three decades alone. Current ice protection technologies have substantial drawbacks due to weight, power consumption, environmental concerns, or incompatibility with certain structures. In this research, an actuator phasing method for ultrasonic de-icing of aircraft structures was developed and tested using a series of finite element models, 3D scanning laser Doppler vibrometer measurements, and experimental de-icing tests on metallic and composite structures including plates and airfoils. An independent actuator analysis method was developed to allow for practical evaluation of many actuator phasing scenarios using a limited number of finite element models by properly calculating the phased stress fields and electromechanical impedance curves using a complex coupled impedance model. A genetic algorithm was utilized in conjunction with a series of finite element models to demonstrate that phase inversion, in which only in-phase and anti-phase signal components are applied to actuators, can be utilized with a small number of phasing combinations to achieve substantial improvements in de-icing system coverage. Finite element models of a 48"-long airfoil predicted that phase inversion with frequency sweeping can provide an improvement in the shear stress coverage levels of up to 90% compared to frequency sweeping alone. Experimental evaluation of the phasing approach on an icing grid showed a 189% improvement in de-icing coverage compared to frequency sweeping alone at comparable power levels. 3D scanning laser Doppler vibrometer measurements confirmed the increased variation in the surface vibration field induced by actuator phasing compared to unphased frequency sweeping. Additional contributions were made to facilitate actuator phasing and to advance the state-of-the-art in ultrasonic de-icing technology. These contributions include the development of improved frequency optimization, reduction in the size of the system hardware, and improvements in actuator bonding techniques. It was demonstrated that a dynamic frequency selection method is critical to effectively implementing the actuator phasing method. A miniaturized relay system was also designed and implemented to facilitate actuator phasing in conjunction with a phase splitter circuit and a single amplifier. An improved frequency tuning method was adopted and implemented in the de-icing system to eliminate the need for an impedance analyzer and to provide more accurate frequency selection by directly measuring the forward and reflected power between the amplifier and the de-icing actuators. Overall, it was demonstrated that this novel method can greatly improve the efficiency and effectiveness of the ultrasonic de-icing system by effectively redistributing the shear stress fields at the ice-structure interface, and that this method can be practically implemented in the de-icing system with an overall reduction in size and weight compared to previous versions of the technology.

  8. Meth (Crank, Ice) Facts

    MedlinePLUS

    ... Crank, Ice) Facts Meth (Crank, Ice) Facts Listen Methamphetamine—meth for short—is a white, bitter powder. ... a clear or white shiny rock (called a crystal). Meth powder can be eaten or snorted up ...

  9. Structure of self - assembled two-dimensional spherical crystals

    NASA Astrophysics Data System (ADS)

    Bausch, Andreas R.

    2004-03-01

    Dense spherical particles on a flat surface usually pack into a simple triangular lattice, similar to billiard balls at the start of a game. The minimum energy configuration for interacting particles on the curved surface of a sphere, however, presents special difficulties, as recognized already by J.J. Thomson. We describe experimental investigations of the structure of two-dimensional spherical crystals. The crystals, formed by beads self-assembled on water droplets in oil, serve as model systems for exploring very general theories about the minimum energy configurations of particles with arbitrary repulsive interactions on curved surfaces. Above a critical system size we find that crystals develop distinctive high-angle grain boundaries or "scars" not found in planar crystals. The number of excess defects in a scar is shown to grow linearly with the dimensionless system size. First experiments where the melting of the crystal structure was observable will be discussed. Dynamic triangulation methods allow the analysis of the dynamics of the defects. Possible modifications towards mechanically stabilized self assembly structures result in so called Colloidosomes, which are promising for many different encapsulation purposes.

  10. Formation of the structure of gold nanoclusters during crystallization

    SciTech Connect

    Gafner, Yu. Ya. Goloven'ko, Zh. V.; Gafner, S. L.

    2013-02-15

    The structure formation in gold nanoparticles 1.6-5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.

  11. 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.

  12. Microbial production of ice crystals in clouds as a novel atmospheric biosignature

    NASA Astrophysics Data System (ADS)

    Santl-Temkiv, T.; Sahyoun, M.; Kjeldsen, H.; Ling, M.; Boesen, T.; Karlson, U. G.; Finster, K.

    2014-03-01

    A diverse assembly of exoplanets has been discovered during recent decades (Howard 2013), their atmospheres providing some of the most accessible evidence for the presence of biological activity on these planets. Metabolic gases have been commonly proposed as atmospheric biosignatures (Seager et al 2012). However, airborne microbes are also involved in cloud- and precipitation formation on Earth. Thus, meteorological phenomena may serve as alternative atmospheric biosignatures, for which appropriate observational techniques have yet to be developed. The atmospheric part of the Earth's water cycle heavily relies on the presence of nucleating particles, which promote the condensation and freezing of atmospheric water, both potentially leading to precipitation. While cloud condensation nuclei are diverse and relatively common, ice nuclei are poorly understood and comparably rare airborne particles. According to current knowledge, most ice nucleation below ñ15?C is driven by the presence of inorganic dust particles, which are considered inactive at higher temperatures. Biogenic IN are the only reported particles that promote ice formation above ñ10?C. Some bacteria, e.g. Pseudomonas syringae, produce Ice Nucleation Active (INA) proteins that are most efficient ice nuclei currently known. These INA bacteria are common in the atmosphere, and may thus be involved in precipitation processes of mixed phase clouds (Möhler et al 2007). We investigate the relevance of bacterial INA proteins for atmospheric processes using three approaches: (i) study of the presence of INA bacteria and their INA proteins in the atmosphere, (ii) a detailed molecular and physical study of isolated INA proteins, and finally (iii) a modeling study of the importance of INA proteins for ice-path in clouds as well as their importance for precipitation. During 14 precipitation events, we observed that 12% of isolated bacteria carried INA genes. INA bacteria had likely been emitted to the atmosphere from terrestrial surfaces, e.g. by convective transport. Additionally, we found INA biological fragments <220 nm in two precipitation samples (199, 482 INA per L), which indicates that in addition to intact cells, bacterial fragments that are more abundant than cells could also impact atmospheric processes. In order to study isolated INA proteins, we sequenced the INA gene from one of the isolated bacteria, Pseudomonas sp. R10.79. The INA gene will be expressed, purified and introduced into nano-discs. These INA nano-discs will facilitate a detailed molecular and physical study of INA proteins and its ice active properties. Most of modeling approaches rely on parameterizations based on classical nucleation theory, e.g. CH08 (Chen et al 2008), when introducing INA bacteria into climate models. Instead, we used an experimentally derived parameterization HAR13 (Hartmann et al 2013), when introducing bacteria into a 1-d operational weather forecast model HIRLAM (Unden et al 2002). By comparison HAR13 yields more ice and is more sensitive to the change of bacterial densities than CH08. While CH08 is a function of the size of the ice nuclei, HAR13 is a function of the number of INA protein complexes. INA protein complexes are the locations where the nucleation occurs and their number appears to be a more important parameter than cell size. We suggest that the study of individual INA proteins complexes both alone and on cell surfaces will lead to a better understanding of ice nucleation by INA bacteria.

  13. 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...

  14. CdEr2Se4: a new erbium spin ice system in a spinel structure.

    PubMed

    Lago, J; Zivkovi?, I; Malkin, B Z; Rodriguez Fernandez, J; Ghigna, P; Dalmas de Réotier, P; Yaouanc, A; Rojo, T

    2010-06-18

    Here we present a detailed study of the spinel CdEr2Se4 and show it to be a new instance of spin ice, the first one in an erbium material and the first one in a spinel. Definitive experimental evidence comes from the temperature dependence of the magnetic entropy, which shows an excellent agreement with the predicted behavior for a spin ice state. Crystal field calculations demonstrate that the change in the local environment from that of the titanates completely alters the rare-earth anisotropy giving rise, in the case of Er3+, to the required Ising anisotropy, when Er2Ti2O7 behaves as an XY antiferromagnet. This finding opens up the possibility of new exotic ground states within the CdR2Se4 and CdR2Se4 families. PMID:20867332

  15. Utilization of Protein Crystal Structures in Industry

    NASA Astrophysics Data System (ADS)

    Ishikawa, Kohki

    In industry, protein crystallography is used in mainly two technologies. One is structure-based drug design, and the other is structure-based enzyme engineering. Some successful cases together with recent advances are presented in this article. The cases include the development of an anti-influenza drug, and the introduction of engineered acid phosphatase to the manufacturing process of nucleotides used as umami seasoning.

  16. 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.

  17. Crystal structure of a eukaryotic phosphate transporter.

    PubMed

    Pedersen, Bjørn P; Kumar, Hemant; Waight, Andrew B; Risenmay, Aaron J; Roe-Zurz, Zygy; Chau, Bryant H; Schlessinger, Avner; Bonomi, Massimiliano; Harries, William; Sali, Andrej; Johri, Atul K; Stroud, Robert M

    2013-04-25

    Phosphate is crucial for structural and metabolic needs, including nucleotide and lipid synthesis, signalling and chemical energy storage. Proton-coupled transporters of the major facilitator superfamily (MFS) are essential for phosphate uptake in plants and fungi, and also have a function in sensing external phosphate levels as transceptors. Here we report the 2.9?Å structure of a fungal (Piriformospora indica) high-affinity phosphate transporter, PiPT, in an inward-facing occluded state, with bound phosphate visible in the membrane-buried binding site. The structure indicates both proton and phosphate exit pathways and suggests a modified asymmetrical 'rocker-switch' mechanism of phosphate transport. PiPT is related to several human transporter families, most notably the organic cation and anion transporters of the solute carrier family (SLC22), which are implicated in cancer-drug resistance. We modelled representative cation and anion SLC22 transporters based on the PiPT structure to surmise the structural basis for substrate binding and charge selectivity in this important family. The PiPT structure demonstrates and expands on principles of substrate transport by the MFS transporters and illuminates principles of phosphate uptake in particular. PMID:23542591

  18. Crystal growth, structure analysis and characterisation of 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid single crystal

    SciTech Connect

    Sankari, R. Siva; Perumal, Rajesh Narayana

    2014-04-24

    Single crystal of dielectric material 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid has been grown by slow evaporation solution growth method. The grown crystal was harvested in 25 days. The crystal structure was analyzed by Single crystal X - ray diffraction. UV-vis-NIR analysis was performed to examine the optical property of the grown crystal. The thermal property of the grown crystal was studied by thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The dielectric measurements were carried out and the dielectric constant was calculated and plotted at all frequencies.

  19. On the development of ice-templated silicon carbide scaffolds for nature-inspired structural materials

    E-print Network

    Ritchie, Robert

    On the development of ice-templated silicon carbide scaffolds for nature-inspired structural investigated the architecture of silicon carbide (SiC) scaffolds produced by this technique over a range: Ceramics; Silicon carbide; Bioinspired materials; Freeze casting; Scaffolds 1. Introduction Freeze casting

  20. MODELLING RADIATIVELY ACTIVE WATER-ICE CLOUDS: IMPACT ON THE THERMAL STRUCTURE AND WATER CYCLE.

    E-print Network

    Madeleine, Jean-Baptiste

    MODELLING RADIATIVELY ACTIVE WATER-ICE CLOUDS: IMPACT ON THE THERMAL STRUCTURE AND WATER CYCLE. J the evolution of the water cycle in details. Since then, many evidences of the radiative effect of clouds, thanks to the contraint given by the water cycle observations of TES [8]. The radiative effect of clouds

  1. Structural Properties and Melting of 2D-Plasma Crystals

    SciTech Connect

    Knapek, C.; Samsonov, D.; Zhdanov, S.; Konopka, U.; Morfill, G.E.

    2005-10-31

    Melting of a monolayer plasma crystal was induced by an electric pulse. We investigated, how structural parameters like defect fraction and correlation lengths as well as dynamical properties like the particle kinetic energy changed during the recrystallisation. As an indication of the phase transition, the change of the Lindemann parameter and the Coulomb coupling parameter were considered.

  2. CRYSTAL STRUCTURES OF THE AND PHASES PRESSURE(GPa)

    E-print Network

    Rodríguez, Fernando

    CRYSTAL STRUCTURES OF THE AND PHASES . PRESSURE(GPa) TEMPERATURE (K) PHASE DIAGRAM FOR CuMoO4 ab.302 7.977 94.76 103.35 103.26 -phase -phase COLOUR: GREEN BROWNISH RED Coordination geometry around Cu2 (brownish red phase). · The -phase is more compact than the normal -phase. The phase transition is of first

  3. 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.

  4. Crystal structures and morphologies of fractionated milk fat in nanoemulsions.

    PubMed

    Truong, Tuyen; Morgan, Garry P; Bansal, Nidhi; Palmer, Martin; Bhandari, Bhesh

    2015-03-15

    The triacylglycerol (TAG) crystal structures and morphologies of fractionated milk lipids in nanoemulsions were investigated at 4°C. Droplet size (0.17 versus 1.20 ?m), lipid composition (stearin versus olein) and cooling rate (1 versus 10°C min(-1)) had an influence on the structural properties. Five crystal polymorphs (?, ?'1, ?'2, ?1, and ?2) were formed with either triple and/or double chain length structures in the solid phases of the emulsified systems. X-ray scattering peak intensities were reduced with the nanoemulsion particles. The internal structure of TAG exhibited stacking of individual lamellar layers (3.8-4.2 nm). Various anisometric shapes of fat nanoparticles were formed due to a highly sharp curvature of the nano-size droplets. The shape of olein nanoparticles was more polyhedral compared to the stearin. TAG crystals arranged in a planar-layered organisation at the slower cooling rate. These differences imply that the nanometric confinement of oil droplets modifies the fat crystal habit. PMID:25308656

  5. Crystal Structure and Formation Energy of -carbide Using First

    E-print Network

    Cambridge, University of

    Crystal Structure and Formation Energy of -carbide Using First Principles CalculationsIntroduction · Martensite (') -carbide -carbide -carbide Cementite () · Silicon promotes the formation of -carbide below-456(2008) 900, 100s 200, 20s 250, 30 s Ms = 302(1.0 wt%Si), 293 (1.7 wt%Si) 1.0wt% Si : No -carbide 1.7wt% Si

  6. Unusual Features of Crystal Structures of Some Simple Copper Compounds

    ERIC Educational Resources Information Center

    Douglas, Bodie

    2009-01-01

    Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

  7. ~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition

    E-print Network

    Downs, Robert T.

    ~ Animation of Crystal Structure Variations with Pressure, Temperature and Composition Robert T as a function of temperature, pressure and composition. Examples of these animations are found on the cover another is an effective way to make the computer animations. This paper presents an outline

  8. Isothermal Ice-Crystallization Kinetics in the Gas-Diffusion Layer of a Proton-Exchange-Membrane Fuel Cell

    SciTech Connect

    Dursch, Thomas J.; Ciontea, Monica A.; Radke, Clayton J.; Weber, Adam Z.

    2011-11-11

    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 icecrystallization 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 icecrystallization kinetics in GDLs.

  9. 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.

    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.

  10. Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8

    E-print Network

    Medvedeva, Julia E.

    Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8 Karl Rickert-long single crystal via the optical floating-zone technique. Single-crystal absorbance studies determine these materials, however, the structure solution of a CCTN is difficult without a single crystal. Furthermore

  11. [Band electronic structures and crystal packing forces

    SciTech Connect

    Not Available

    1993-01-01

    We investigated the electronic and structural properties of low-dimensional materials and explored the structure-property correlations governing their physical properties. Progress was made on how to interpret the scanning tunneling microscopy and atomic force microscopy images of layered materials and on how to account for charge density wave instabilities in 2-D metals. Materials studied included transition metal chalcogenides, transition metal halides, organic conducting salts, Mo bronzes, A[sub 2]PdH[sub 2], fullerenes, squarate tetrahydrate polymers Fe, Cu(C[sub 4]O[sub 4])4[center dot]H[sub 2]O, BEDT salts, etc.

  12. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    SciTech Connect

    Rao Popuri, Srinivasa; Artemenko, Alla; Labrugere, Christine; Miclau, Marinela; Villesuzanne, Antoine; Pollet, Michaël

    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.

  13. TE-polarized graphene modes sustained by photonic crystal structures.

    PubMed

    Degli-Eredi, I; Sipe, J E; Vermeulen, N

    2015-05-01

    We present the design of a supporting photonic crystal structure that would allow for the excitation of the predicted transverse electric (TE) polarized excitation in a single layer of graphene. We show that it is possible to measure this excitation at room temperature, and that adding an extra layer of dielectric material on top of the structure would further facilitate the experimental observation of the graphene mode. PMID:25927788

  14. 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.

  15. 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.

  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

    2002. Table 1: Variables which affect nucleation temperature Variable Example System Influence on Nucleation Temperature Reference Nucleating Agents 0.001 wt/vol% Pseudomonas syringae, 1% silver Iodine (AgI) addition of agents [41, 42] 10% iron ore, 10... in the final crystal 2 NUCLEATION 8 Figure 3: Secondary nucleation from dendrite fragments produced via ultrasound in a 15 wt% sucrose solution. Ice dendrites were clearly visible (a) before ultrasound, and (b) after 1.36 sec- onds of ultrasound, flow patterns...

  17. Magnetic vortex crystal formation in the antidot complement of square artificial spin ice

    SciTech Connect

    Araujo, C. I. L. de Silva, R. C.; Ribeiro, I. R. B.; Nascimento, F. S.; Felix, J. F.; Ferreira, S. O.; Moura-Melo, W. A.; Pereira, A. R.; Mól, L. A. S.

    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.

  18. 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.

  19. 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

  20. 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. ); Appella, E.; Clore, G.M.; Gronenborn, A.M. ); Yamada, Masaki ); Edwards, B.F.P. )

    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.

  1. 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

  2. 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.

  3. Glacier-derived permafrost ground ice, Bylot Island, Nunavut

    NASA Astrophysics Data System (ADS)

    Coulombe, S.; Fortier, D.; Lacelle, D.; Godin, E.; Veillette, A.

    2014-12-01

    Massive icy bodies are important components of permafrost geosystems. In situ freezing of water in the ground by ice-segregation processes forms most of these icy bodies. Other hypotheses for the origin of massive ice include the burial of ice (e.g. glacier, snow, lake, river, sea). The analysis of ground-ice characteristics can give numerous clues about the geomorphologic processes and the thermal conditions at the time when permafrost developed. Massive underground ice therefore shows a great potential as a natural archive of the earth's past climate. Identifying the origin of massive ice is a challenge for permafrost science since the different types of massive ice remain difficult to distinguish on the sole basis of field observations. There is actually no clear method to accurately assess the origin of massive ice and identification criteria need to be defined. The present study uses physico-chemical techniques to characterize buried glacier ice observed on Bylot Island, Nunavut. Combined to the analysis of cryostratigraphy, massive-ice cores crystallography and high-resolution imagery of the internal structure of the ice cores were obtained using micro-computed tomography techniques. These techniques are well suited for detailed descriptions (shape, size, orientation) of crystals, gas inclusions and sediment inclusions. Oxygen and hydrogen isotopes ratios of massive-ice cores were also obtained using common equilibrium technique. Preliminary results suggest the occurrence of two types of buried massive-ice of glacial origin similar to those found on contemporary glaciers: 1) Englacial ice: clear to whitish ice, with large crystals (cm) and abundant gas bubbles at crystal intersections; 2) Basal glacier ice: ice-rich, banded, micro-suspended to suspended cryostructures and ice-rich lenticular to layered cryostructures, with small ice crystals (mm) and a few disseminated gas bubbles. Glacier-derived permafrost contains antegenetic ice, which is ice that predates the aggradation of the permafrost. Remnants of glacier ice represent unique environmental archives and offer the possibility to reconstruct climate anterior to the formation of permafrost.

  4. Structural and thermal properties of MnSi single crystal

    NASA Astrophysics Data System (ADS)

    Tite, T.; Shu, G. J.; Chou, F. C.; Chang, Y.-M.

    2010-07-01

    Polarized Raman spectroscopy of MnSi single crystal was carried out to characterize its phonons, crystal structure, and thermal stability. The Raman spectra show correct Raman selection rules and consistence with those of the other transition metal silicide compounds. The MnSi thermal stability and phase transformation is investigated by monitoring the evolution of Raman spectrum as a function of the laser intensity, in which three compositions, MnSi, MnSiO3, and Mn5Si3, can be identified. The involved oxidation reaction is then proposed and verified by performing the thermogravimetric and x-ray diffraction analysis.

  5. Crystal structure of alpha poly-p-xylylene.

    NASA Technical Reports Server (NTRS)

    Kubo, S.; Wunderlich, B.

    1971-01-01

    A crystal structure of alpha poly-p-xylylene is proposed with the help of data of oriented crystals grown during polymerization. The unit cell is monoclinic with the parameters a = 8.57 A, b = 10.62 A, c = 6.54 A (chain axis), and beta = 101.3 deg. Four repeating units per cell lead to a calculated density of 1.185 g/cu cm and a packing density of 0.71. The probable space group is P2 sub 1/m.

  6. Crystal structures of dibromodichloromethane and bromotrichloromethane

    NASA Astrophysics Data System (ADS)

    Lee-Dadswell, S. E.

    The neutron powder profiles for CBr2Cl2 and CBrCl3 have been recorded at temperatures ranging from about 260 K to 5 K. The profiles at the highest temperatures are consistent with fcc structures with a = 8.597(2)A and a = 8.526(2)A respectively. CBrCl3 has a second plastic phase observed at 245 K. The remaining profiles, below 250 K for CBr2Cl2, or below 225 K for CBrCl3, can be analysed in terms of the C2/c space group with Z = 32. This is the same as for the ordered phases of CBr4 and CCl4. Orientational disorder of the molecules leads to the structural similarity of all members of the family. Tests for partial ordering were not successful.

  7. 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

  8. Thin polymer-layer decorated, structure adjustable crystals of nanoparticles.

    PubMed

    Cao, Xue-Zheng; Duan, Zhi-Guang; Wang, Jun-Shu; Cui, Wei; Liu, Yong-Song; Wu, Chen-Xu

    2015-09-21

    Flattened polymer chain decorated crystals of nanoparticles (NPs) are observed for polymer-NP mixtures confined between two parallel substrates. In order to minimize the entropy loss, polymer chains instead of NPs aggregate at the substrate surfaces when the number of NPs is high enough to have the conformation of chains significantly disturbed. Increasing NP concentration to be much higher than that of polymer chains leads to an ordered arrangement of NPs in the central region, which are sandwiched between two thin layers of polymer chains. A scaling model regarding polymer chains consisting of packed correlation blobs is provided to clarify the physics mechanism behind the formation of thin polymer layer and the crystallization of NPs. The order structure of the crystallized NPs is shown to be switchable through an adjustment of the bulk concentrations of polymer chains and NPs. PMID:26268892

  9. Structure and melting behavior of classical bilayer crystals of dipoles

    SciTech Connect

    Lu Xin; Wu Changqin; Micheli, Andrea; Pupillo, Guido

    2008-07-01

    We study the structure and melting of a classical bilayer system of dipoles in a setup where the dipoles are oriented perpendicular to the planes of the layers and the density of dipoles is the same in each layer. Due to the anisotropic character of the dipole-dipole interactions, we find that the ground-state configuration is given by two hexagonal crystals positioned on top of each other, independent of the interlayer spacing and dipolar density. For large interlayer distances these crystals are independent, while in the opposite limit of small interlayer distances the system behaves as a two-dimensional crystal of paired dipoles. Within the harmonic approximation for the phonon excitations, the melting temperature of these crystalline configurations displays a nonmonotonic dependence on the interlayer distance, which is associated with a re-entrant melting behavior in the form of solid-liquid-solid-liquid transitions at fixed temperature.

  10. Crystal structure and density of helium to 232 kbar

    NASA Technical Reports Server (NTRS)

    Mao, H. K.; Wu, Y.; Jephcoat, A. P.; Hemley, R. J.; Bell, P. M.; Bassett, W. A.

    1988-01-01

    The properties of helium and hydrogen at high pressure are topics of great interest to the understanding of planetary interiors. These materials constitute 95 percent of the entire solar system. A technique was presented for the measurement of X-ray diffraction from single-crystals of low-Z condenses gases in a diamond-anvil cell at high pressure. The first such single-crystal X-ray diffraction measurements on solid hydrogen to 26.5 GPa were presented. The application of this technique to the problem of the crystal structure, equation of state, and phase diagram of solid helium is reported. Crucial for X-ray diffraction studies of these materials is the use of a synchrotron radiation source which provides high brillance, narrow collimation of the incident and diffracted X-ray beams to reduce the background noise, and energy-dispersive diffraction techniques with polychromatic (white) radiation, which provides high detection efficiency.

  11. New 2-methylimidazole-dicarboxylic acid molecular crystals: crystal structure and proton conductivity

    NASA Astrophysics Data System (ADS)

    ?awniczak, P.; Pogorzelec-Glaser, K.; Pawlaczyk, Cz; Pietraszko, A.; Szcze?niak, L.

    2009-08-01

    Three new proton conducting molecular crystals, 2-methylimidazole glutarate, 2-methylimidazole suberate and 2-methylimidazole azelate, were obtained and their structure was determined by the x-ray diffraction method. The structure of the crystals was found to be of layer-type. A hydrogen bond network between the heterocycle, glutaric acid and water molecules was apparent in a single layer of 2-methylimidazole glutarate, whereas chains consisting of two heterocyclic molecules linked with hydrogen bonds with dicarboxylic acid were distinguished in a single layer of 2-methylimidazole suberate and azelate crystals. Thermal stability of the crystals was characterized by differential scanning calorimetry and the electrical conductivity was studied by the impedance spectroscopy method. The maximum conductivity of 2-methylimidazole glutarate pellets amounts to 3.3 × 10-2 S m-1 at 325 K, in the case of 2-methylimidazole suberate pellets the maximum conductivity is 2.4 × 10-4 S m-1 at 348 K and for 2-methylimidazole azelate pellets the maximum conductivity reaches 6.9 × 10-4 S m-1 at 353 K.

  12. The crystal structure of GROEL at 2.8 {angstrom}.

    SciTech Connect

    Braig, K.; Otwinowski, Z.; Hegde, R.; Boisvert, D.; Joachimiak, A.; Horwich, A. L.; Sigler, P. B.; Center for Mechanistic Biology and Biotechnology; Yale Univ. School of Medicine; Yale Univ. School of Medicine

    1995-01-01

    The crystal structure of Escherichia coli GroEL shows a porous cylinder of 14 subunits made of two nearly 7-fold rotationally symmetrical rings stacked back-to-back with dyad symmetry. The subunits consist of three domains: a large equatorial domain that forms the foundation of the assembly at its waist and holds the rings together; a large loosely structured apical domain that forms the ends of the cylinder; and a small slender intermediate domain that connects the two, creating side windows. The three-dimensional structure places most of the mutationally defined functional sites on the channel walls and its outward invaginations, and at the ends of the cylinder.

  13. The Rapid Crystallization Strategy for Structure-Based Inhibitor Design

    NASA Astrophysics Data System (ADS)

    Bergfors, Terese

    RAPID (Rapid Approaches to Pathogen Inhibitor Discovery) is an integrated center for structural biology, computational chemistry, and medicinal chemistry at Uppsala University, Sweden. The main target of the structural biology section is Mycobacterium tuberculosis. Key concepts in the crystallization strategy include minimal screening and buffer optimization. Examples are presented showing how these concepts have been successful in RAPID projects. Three screening methods are used: vapor-diffusion, micro-batch, and microfluidics. Our experiences may be relevant for other small, academic laboratories involved in structure-based inhibitor design.

  14. 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.

  15. Crystal structure of inactive form of Rab3B

    SciTech Connect

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao

    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.

  16. Synthetic antibodies for specific recognition and crystallization of structured RNA

    PubMed Central

    Ye, Jing-Dong; Tereshko, Valentina; Frederiksen, John K.; Koide, Akiko; Fellouse, Frederic A.; Sidhu, Sachdev S.; Koide, Shohei; Kossiakoff, Anthony A.; Piccirilli, Joseph A.

    2008-01-01

    Antibodies that bind protein antigens are indispensable in biochemical research and modern medicine. However, knowledge of RNA-binding antibodies and their application in the ever-growing RNA field is lacking. Here we have developed a robust approach using a synthetic phage-display library to select specific antigen-binding fragments (Fabs) targeting a large functional RNA. We have solved the crystal structure of the first Fab–RNA complex at 1.95 ?. Capability in phasing and crystal contact formation suggests that the Fab provides a potentially valuable crystal chaperone for RNA. The crystal structure reveals that the Fab achieves specific RNA binding on a shallow surface with complementarity-determining region (CDR) sequence diversity, length variability, and main-chain conformational plasticity. The Fab–RNA interface also differs significantly from Fab–protein interfaces in amino acid composition and light-chain participation. These findings yield valuable insights for engineering of Fabs as RNA-binding modules and facilitate further development of Fabs as possible therapeutic drugs and biochemical tools to explore RNA biology. PMID:18162543

  17. Crystal structure optimisation using an auxiliary equation of state

    NASA Astrophysics Data System (ADS)

    Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron

    2015-11-01

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

  18. Crystal structure optimisation using an auxiliary equation of state.

    PubMed

    Jackson, Adam J; Skelton, Jonathan M; Hendon, Christopher H; Butler, Keith T; Walsh, Aron

    2015-11-14

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1. PMID:26567640

  19. Effects of crystal structure on the uptake of metals by lake trout (Salvelinus namaycush)

    E-print Network

    Effects of crystal structure on the uptake of metals by lake trout (Salvelinus namaycush) otoliths radii), the crystalline structure, and the development state of the fish. Chemistry and crystal hexagonal crystal structure, whereas larger cations such as Sr (1.32 Å) and Ba (1.49 Å) were preferentially

  20. Crystal structure of rabbit muscle creatine kinase J.K. Mohana RaoY

    E-print Network

    Crystal structure of rabbit muscle creatine kinase J.K. Mohana RaoY *, Grzegorz BujaczY , Alexander Abstract The crystal structure of rabbit muscle creatine kinase, solved at 2.35 Aî resolution by X; Rabbit muscle; Enzyme; Crystal structure 1. Introduction Creatine kinase [1^3] (CK; adenosine 5P

  1. Binary hard-sphere crystals with the cesium chloride structure A. B. Schofield

    E-print Network

    Schofield, Andrew B.

    Binary hard-sphere crystals with the cesium chloride structure A. B. Schofield Department The possibility of binary hard-sphere colloids crystallizing with the cesium chloride CsCl structure was examined to have the CsCl structure. Over a period of time some of the CsCl crystals disappeared indicating

  2. Crystallization and Structure Determination of a Hepatitis Delta Virus Ribozyme: Use of the

    E-print Network

    Doudna, Jennifer A.

    Crystallization and Structure Determination of a Hepatitis Delta Virus Ribozyme: Use of the RNA complex crystallized readily, and its structure was solved using standard techniques for heavy crystallization method should be useful for the structure determination of other bio- chemically important RNAs

  3. Computation of the band structure of two-dimensional Photonic Crystals with hp Finite Elements

    E-print Network

    Grohs, Philipp

    Computation of the band structure of two-dimensional Photonic Crystals with hp Finite Elements K structure of 2D photonic crystals and their eigenmodes can be efficiently computed with the finite element and phrases: hp-FEM, exponential convergence, corner singularities, photonic crystals, photonic band structure

  4. THE ELECTRONIC STRUCTURE OF SMOOTHLY DEFORMED CRYSTALS: CAUCHY-BORN RULE FOR THE NONLINEAR

    E-print Network

    Lu, Jianfeng

    THE ELECTRONIC STRUCTURE OF SMOOTHLY DEFORMED CRYSTALS: CAUCHY-BORN RULE FOR THE NONLINEAR TIGHT-BINDING MODEL WEINAN E AND JIANFENG LU Abstract. The electronic structure of a smoothly deformed crystal is ana to the study of the elec- tronic structure of smoothly or elastically deformed crystals, by analyzing various

  5. Crystal Structures of Nucleosome Core Particles in Complex with Minor Groove DNA-binding Ligands

    E-print Network

    Gates, Kent. S.

    Crystal Structures of Nucleosome Core Particles in Complex with Minor Groove DNA-binding Ligands Research Institute, La Jolla, CA 92037 USA We determined the crystal structures of three nucleosome core.65 superhelical turns. Crystal structures of NCPs reconstituted with histones from different species,1 ­4

  6. Structures of Two Novel Crystal Forms of Naja naja naja Phospholipase A2 Lacking Ca2

    E-print Network

    Dennis, Edward A.

    Structures of Two Novel Crystal Forms of Naja naja naja Phospholipase A2 Lacking Ca2 Reveal characterized crystal belong to the tetragonal space group P43212 (a b 88.6 AÊ , c 107.4 AÊ ). The structure naja naja enzyme. # 1998 Academic Press Limited Keywords: lipase; crystal; structure; trimer

  7. Fabrication of polymer photonic crystal superprism structures using polydimethylsiloxane soft molds

    E-print Network

    Jiang, Wei

    Fabrication of polymer photonic crystal superprism structures using polydimethylsiloxane soft molds photonic crystal superprism structures using elastomeric polydimethylsiloxane templates. Dense two-dimensional photonic crystal superprism structures with feature sizes of 150­500 nm and aspect ratios of up to 1

  8. Crystal structures and compressibilities of synthetic 2M1 and 3T phengite micas

    E-print Network

    Smyth, Joseph R.

    Crystal structures and compressibilities of synthetic 2M1 and 3T phengite micas JOSEPH R. SMYTH,1 University, Tempe, AZ 84532, USA *e-mail: joseph.smyth@colorado.edu Abstract: The crystal structures of co, crystal structure, compression Introduction Relatively few hydrous silicate phases are stable

  9. 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.

  10. Structural features of ?2 adrenergic receptor: crystal structures and beyond.

    PubMed

    Bang, Injin; Choi, Hee-Jung

    2015-01-01

    The beta2-adrenergic receptor (?2AR) family, which is the largest family of cell surface receptors in humans. Extra attention has been focused on the human GPCRs because they have been studied as important protein targets for pharmaceutical drug development. In fact, approximately 40% of marketed drugs directly work on GPCRs. GPCRs respond to various extracellular stimuli, such as sensory signals, neurotransmitters, chemokines, and hormones, to induce structural changes at the cytoplasmic surface, activating downstream signaling pathways, primarily through interactions with heterotrimeric G proteins or through G-protein independent pathways, such as arrestin. Most GPCRs, except for rhodhopsin, which contains covalently linked 11 cis-retinal, bind to diffusible ligands, having various conformational states between inactive and active structures. The first human GPCR structure was determined using an inverse agonist bound ?2AR in 2007 and since then, more than 20 distinct GPCR structures have been solved. However, most GPCR structures were solved as inactive forms, and an agonist bound fully active structure is still hard to obtain. In a structural point of view, ?2AR is relatively well studied since its fully active structure as a complex with G protein as well as several inactive structures are available. The structural comparison of inactive and active states gives an important clue in understanding the activation mechanism of ?2AR. In this review, structural features of inactive and active states of ?2AR, the interaction of ?2AR with heterotrimeric G protein, and the comparison with ?1AR will be discussed. PMID:25537861

  11. 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.

  12. Micro-spectroscopic mapping: revealing internal structures of zircon crystals

    NASA Astrophysics Data System (ADS)

    Nasdala, L.; Reiners, P. W.; Hanchar, J. M.

    2003-04-01

    Natural zircon crystals typically deviate from perfect crystallinity and ideal chemical composition. If non-ideality features are not homogeneously distributed within a crystal but show a heterogeneity pattern, this is referred to as its "internal structure". Internal structures of zircon are mostly first caused by the heterogeneous incorporation of trace elements during crystal growth. Over time, these primary patterns may become more complex after being overprinted by radioactive self-irradiation and heterogeneous alteration or recrystallization. Internal structures may provide valuable information about the origin and post-growth history of zircon crystals. Further, they need to be recognized for sound microprobe dating, for instance to avoid biased results when straddling zones of different age. Revealing internal structures has thus become an important tool in zircon research. It is mostly done by means of backscattered electrons or cathodoluminescence imaging. These two techniques are advantageous over optical microscopy in the cross-polarized mode as the volume resolution is better and simple polished mounts instead of doubly-sided sections are needed. A disadvantage, however, is that the impact of electron beam during analysis causes local structural changes. Quantitative studies of the real structure of zircon samples, such as determination of the degree of the radiation damage, is therefore tainted with potential uncertainty when being done after electron probe analysis. As an alternative, we present images of internal zircon structures generated through visible laser excitation and mapping of the Raman and photoluminescence light. Due to the time-consuming mapping procedure, such images will perhaps not be routinely used. For detailed studies, however, they may provide most valuable information. Photoluminescence maps provide, for instance, information on both the distribution of rare earth elements (band integrals) and the short-range order (band broadening) whereas Raman-based images are most sensitive for revealing patterns of heterogeneous radiation damage. Application of micro-spectroscopic mappings to the study of zircon crystals from the Gold Butte block, Nevada, and the Adirondack Mountains, New York State, are presented.

  13. Avoiding problems with hydrogen misplacement in reporting crystal structures.

    PubMed

    Bernal, Ivan; Watkins, Steven F

    2013-08-01

    Intermolecular hydrogen bonding is an integral part of many crystal structures. Hydrogen bonding sometimes results in one-, two- or three-dimensional supramolecular assemblies, a common feature of which is positional disorder of H atoms related to space-group symmetry. Yet some reported structures fail to include all possible donor–acceptor close contacts, or to seek H-atom electron densities associated with apparent D-H???A trios, while some H-atom positions violate principles of chemistry or crystal physics. Modern diffraction equipment and sophisticated computing systems provide high-quality data; thus, failure to characterize and report fully an accurate, complete and physically correct hydrogen-bonding model should not be acceptable. We illustrate the relevant issues with three published examples in the hope of slowing the proliferation of these problems, with the scientifically desirable goal of improving the accuracy of crystallographic models while also providing improved search keys for information retrieval. PMID:23907863

  14. Crystal structures and properties of nylon polymers from theory

    SciTech Connect

    Dasgupta, S.; Goddard, W.A. III; Hammond, W.B.

    1996-12-11

    A complete force field (MSXX) for simulation of all nylon polymers is derived from ab initio quantum calculations. Special emphasis is given to the accuracy of the hydrogen bond potential for the amide unit and the torsional potential between the peptide and alkane fragments. The MSXX force field was used to predict the structures, moduli, and detailed geometries of all nine nylons for which there are experimental crystal data plus one other. For nylon-(2n) with 2n = 6, the {alpha} crystal structure (with all-trans CH{sub 2} chains nearly coplanar with the hydrogen bonding plane) is more stable, while for 2n > 6, {gamma} (with the alkane plane twisted by 70{degree}) is more stable. This change results from the increased importance of methylene packing interactions over H bonds for larger 2n. We find the highest Young`s modulus for nylon-7. 51 refs., 6 figs., 7 tabs.

  15. Structure development in silicon sheet by shaped crystallization

    NASA Technical Reports Server (NTRS)

    Leipold, M. H.; De Angelis, R. J.

    1978-01-01

    Models are presented for the development of a parallel twinned structure of the 110 plane type and the 112 line type in silicon ribbons. The models are believed to be mutually compatible and operable. The first model relates the requirements for super-cooling during crystallization. The existence of reentrant angles associated with the twin structure is proposed to provide a rough interface to reduce super-cooling. The spacing of the twins is proposed to be limited by the geometrical relationship between the thermal gradient in the liquid and the dimensions of the twinned crystallization front. The second model relates the thermal stress configuration to detail dislocation reactions which would be expected to develop twins. While a specific dislocation mechanism cannot yet be defined, a number of alternatives are presented. All of these various dislocation mechanisms would result in the observed crystalline configuration and the choice among them is not critical.

  16. Crystal structure of tris­(hydroxyl­ammonium) orthophosphate

    PubMed Central

    Leinemann, Malte; Jess, Inke; Boeckmann, Jan; Näther, Christian

    2015-01-01

    The crystal structure of the title salt, ([H3NOH]+)3·[PO4]3?, consists of discrete hydroxyl­ammonium cations and ortho­phos­phate anions. The atoms of the cation occupy general positions, whereas the anion is located on a threefold rotation axis that runs through the phospho­rus atom and one of the phosphate O atoms. In the crystal structure, cations and anions are linked by inter­molecular O—H?O and N—H?O hydrogen bonds into a three-dimensional network. Altogether, one very strong O—H?O, two N—H?O hydrogen bonds of medium strength and two weaker bifurcated N—H?O inter­actions are observed. PMID:26594525

  17. 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.

  18. Incommensurate composite crystal structure of scandium-II

    SciTech Connect

    Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki

    2005-10-01

    The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the c axis and guest chains that are incommensurate with the host, as well as the high pressure phases of Ba, Sr, Bi, and Sb. The pressure dependences of the lattice constants, the incommensurability, the atomic distances, and the atomic volume were investigated.

  19. Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

    PubMed Central

    Neumann, M. A.; van de Streek, J.; Fabbiani, F. P. A.; Hidber, P.; Grassmann, O.

    2015-01-01

    Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50?GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib. PMID:26198974

  20. Cloud radar with hybrid mode towards estimation of shape and orientation of ice crystals

    NASA Astrophysics Data System (ADS)

    Myagkov, A.; Seifert, P.; Bauer-Pfundstein, M.; Wandinger, U.

    2015-09-01

    This paper is devoted to the experimental quantitative characterization of the shape and orientation distribution of ice particles in clouds. The characterization is based on measured and modeled elevation dependencies of the polarimetric parameters differential reflectivity and correlation coefficient. The polarimetric data is obtained using a newly developed 35 GHz cloud radar MIRA-35 with hybrid polarimetric configuration and scanning capabilities. The full procedure chain of the technical implementation and the realization of the setup of the hybrid-mode cloud radar for the shape determination are presented. This includes the description of phase adjustments in the transmitting paths, the introduction of the general data processing scheme, correction of the data for the differences of amplifications and electrical path lengths in the transmitting and receiving channels, the rotation of the polarization basis by 45°, the correction of antenna effects on polarimetric measurements, the determination of spectral polarimetric variables, and the formulation of a scheme to increase the signal-to-noise ratio. Modeling of the polarimetric variables is based on existing back-scattering models assuming the spheroidal representation of cloud scatterers. The parameters retrieved from the model are polarizability ratio and degree of orientation, which can be assigned to certain particle orientations and shapes. The developed algorithm is applied to a measurement of the hybrid-mode cloud radar taken on 20 October 2014 in Cabauw, the Netherlands, in the frame of the ACCEPT (Analysis of the Composition of Clouds with Extended Polarization Techniques) campaign. The case study shows the retrieved polarizability ratio and degree of orientation of ice particles for a cloud system of three cloud layers at different heights. Retrieved polarizability ratios are 0.43, 0.85, and 1.5 which correspond to oblate, quasi-spherical, and columnar ice particles, respectively. It is shown that the polarizability ratio is useful for the detection of aggregation/riming processes. The orientation of oblate and prolate particles is estimated to be close to horizontal while quasi-spherical particles were found to be more randomly oriented.

  1. Structural contribution to the roughness of supersmooth crystal surface

    SciTech Connect

    Butashin, A. V.; Muslimov, A. E. Kanevsky, V. M.; Deryabin, A. N.; Pavlov, V. A.; Asadchikov, V. E.

    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. Nanoconfinement-Induced Structures in Chiral Liquid Crystals

    PubMed Central

    Melle, Michael; Theile, Madlona; Hall, Carol K.; Schoen, Martin

    2013-01-01

    We employ Monte Carlo simulations in a specialized isothermal-isobaric and in the grand canonical ensemble to study structure formation in chiral liquid crystals as a function of molecular chirality. Our model potential consists of a simple Lennard-Jones potential, where the attractive contribution has been modified to represent the orientation dependence of the interaction between a pair of chiral liquid-crystal molecules. The liquid crystal is confined between a pair of planar and atomically smooth substrates onto which molecules are anchored in a hybrid fashion. Hybrid anchoring allows for the formation of helical structures in the direction perpendicular to the substrate plane without exposing the helix to spurious strains. At low chirality, we observe a cholesteric phase, which is transformed into a blue phase at higher chirality. More specifically, by studying the unit cell and the spatial arrangement of disclination lines, this blue phase can be established as blue phase II. If the distance between the confining substrates and molecular chirality are chosen properly, we see a third structure, which may be thought of as a hybrid, exhibiting mixed features of a cholesteric and a blue phase. PMID:23989605

  3. Growth and structural, optical, and electrical properties of zincite crystals

    SciTech Connect

    Kaurova, I. A.; Kuz'micheva, G. M.; Rybakov, V. B.

    2013-03-15

    An X-ray diffraction study of ZnO crystals grown by the hydrothermal method has revealed reflections that give grounds to assign them to the sp. gr. P3 rather than to P6{sub 3}mc. The distribution of Zn1, Zn2, O1, and O2 over structural positions, along with vacancies and incorporated zinc atoms, explains the dissymmetrization observed in terms of the kinetic (growth) phase transition of the order-disorder type, which is caused by ordering Zn and O atoms over structural positions. The color of crystals of refined compositions (Zn{sub 0.975}{open_square}{sub 0.025})Zn{sub i(0.015)}(O{sub 0.990}{open_square}{sub 0.010}) (green) and (Zn{sub 0.965}{open_square}{sub 0.035})Zn{sub i(0.035)}O (bright green) is related to different oxygen contents, which is confirmed by the results of electron probe X-ray microanalysis and absorption spectroscopy. The degree of the structural quality of crystals, their resistivity, and activation energy are also related to oxygen vacancies.

  4. 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

  5. SHELXT – Integrated space-group and crystal-structure determination

    SciTech Connect

    Sheldrick, George M.

    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. Structure of the toxic core of ?-synuclein from invisible crystals.

    PubMed

    Rodriguez, Jose A; Ivanova, Magdalena I; Sawaya, Michael R; Cascio, Duilio; Reyes, Francis E; Shi, Dan; Sangwan, Smriti; Guenther, Elizabeth L; Johnson, Lisa M; Zhang, Meng; Jiang, Lin; Arbing, Mark A; Nannenga, Brent L; Hattne, Johan; Whitelegge, Julian; Brewster, Aaron S; Messerschmidt, Marc; Boutet, Sébastien; Sauter, Nicholas K; Gonen, Tamir; Eisenberg, David S

    2015-09-24

    The protein ?-synuclein is the main component of Lewy bodies, the neuron-associated aggregates seen in Parkinson disease and other neurodegenerative pathologies. An 11-residue segment, which we term NACore, appears to be responsible for amyloid formation and cytotoxicity of human ?-synuclein. Here we describe crystals of NACore that have dimensions smaller than the wavelength of visible light and thus are invisible by optical microscopy. As the crystals are thousands of times too small for structure determination by synchrotron X-ray diffraction, we use micro-electron diffraction to determine the structure at atomic resolution. The 1.4 Å resolution structure demonstrates that this method can determine previously unknown protein structures and here yields, to our knowledge, the highest resolution achieved by any cryo-electron microscopy method to date. The structure exhibits protofibrils built of pairs of face-to-face ?-sheets. X-ray fibre diffraction patterns show the similarity of NACore to toxic fibrils of full-length ?-synuclein. The NACore structure, together with that of a second segment, inspires a model for most of the ordered portion of the toxic, full-length ?-synuclein fibril, presenting opportunities for the design of inhibitors of ?-synuclein fibrils. PMID:26352473

  7. The crystal structure of aluminum doped {beta}-rhombohedral boron

    SciTech Connect

    Bykova, Elena; Materialphysik und Technologie, Lehrstuhl fuer Kristallographie, Physikalisches Institut, Universitaet Bayreuth, Universitaetsstrasse 30, D-95440 Bayreuth ; Parakhonskiy, Gleb; Materialphysik und Technologie, Lehrstuhl fuer Kristallographie, Physikalisches Institut, Universitaet Bayreuth, Universitaetsstrasse 30, D-95440 Bayreuth ; Dubrovinskaia, Natalia; Chernyshov, Dmitry; Dubrovinsky, Leonid

    2012-10-15

    A crystal structure of aluminum doped {beta}-rhombohedral boron was studied by single-crystal X-ray diffraction at 80 K. The crystals were synthesized using high-pressure high temperature technique at 3 GPa and 2100 K. The structure is based on three-dimensional framework made of B{sub 12} icosahedra with voids occupied by the B{sub 28}-B-B{sub 28} units, it has the R-3m space group with a=10.9014(3), c=23.7225(7) A lattice dimensions in hexagonal setting. Aluminum atoms are located in A1 and D special positions of the {beta}-B structure with occupancies of 82.7(6)% and 11.3(4)%, respectively. Additional boron atoms are located near the D-site. Their possible distribution is discussed. Finally we have found two appropriate structural models whose refinement suggests two possible chemical compositions, AlB{sub 44.8(5)} and AlB{sub 37.8(5)}, which are in a good agreement with the chemical analysis data obtained from EDX. The crystal structure of AlB{sub 44.8(5)} is described in detail. - Graphical abstract: The atomic distribution near the B(15) atom (non-labeled atom in the center of the picture) shown along the c axis. Anisotropic displacement ellipses for Al(2) (D-site) and B(15) are shown with 50 % probability level. The mirror plane with Miller indices (1 1 0) and related to it (-1 2 0) and (-2 1 0) generated by the 3-fold rotation-inversion axis parallel to the c axis splits the position of B(16) over two sites. Highlights: Black-Right-Pointing-Pointer The crystal structure of the AlB{sub 44.8(5)} has been refined. Black-Right-Pointing-Pointer Aluminum atoms partially fill certain types of voids (the A1- and D-sites). Black-Right-Pointing-Pointer We have got two possible models of atomic distribution near the D-site.

  8. Crystal structure of inactive form of Rab3B

    SciTech Connect

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao

    2012-02-24

    Highlights: Black-Right-Pointing-Pointer This is the first structural information of human Rab3B. Black-Right-Pointing-Pointer To provides a structural basis for the GDP/GTP switch in controlling the activity of Rab3. Black-Right-Pointing-Pointer The charge distribution of Rab3B indicates its unique roles in vesicular trafficking. -- Abstract: 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 A 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.

  9. 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

  10. 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.

  11. Crystal structures of two (±)-exo-N-isobornyl-acetamides.

    PubMed

    Stepanovs, Dmitrijs; Posevins, Daniels; Turks, Maris

    2015-10-01

    The title compounds consist of a bornane skeleton with attached acetamide, C12H21NO (±)-(1) {systematic name: (±)-N-[(1RS,2RS,4RS)-1,7,7-tri-methylbi-cyclo-[2.2.1]heptan-2-yl]acetamide}, and chloro-acetamide, C12H20ClNO (±)-(2) {systematic name: (±)-2-chloro-N-[(1RS,2RS,4RS)-1,7,7-tri-methylbi-cyclo-[2.2.1]heptan-2-yl]-acetamide}, functionalities to the 2-exo-position. The crystal structure of the first monoclinic polymorph of (±)-(1) has been reported previously [Ung et al. (2014 ?). Monatsh. Chem. 145, 983-992]. Compound (±)-(1) crystallizes in the space group P21/n with two independent mol-ecules in the asymmetric unit, in contrast to the above-mentioned polymorph which crystallized in the space group C2/c with one mol-ecule in the asymmetric unit. In the title compounds, the bicyclic bornane moieties have normal geometries. In the crystals of both compounds, mol-ecules are linked by N-H?O hydrogen bonds, reinforced by C-H?O contacts, forming trans-amide chains propagating along the a-axis direction. In the case of compound (±)-(1), neighbouring chains are linked by further C-H?O contacts, forming double-chain ribbons along [100]. PMID:26594386

  12. Crystal structures of two (±)-exo-N-isobornyl­acetamides

    PubMed Central

    Stepanovs, Dmitrijs; Posevins, Daniels; Turks, Maris

    2015-01-01

    The title compounds consist of a bornane skeleton with attached acetamide, C12H21NO (±)-(1) {systematic name: (±)-N-[(1RS,2RS,4RS)-1,7,7-tri­methylbi­cyclo­[2.2.1]heptan-2-yl]acetamide}, and chloro­acetamide, C12H20ClNO (±)-(2) {systematic name: (±)-2-chloro-N-[(1RS,2RS,4RS)-1,7,7-tri­methylbi­cyclo­[2.2.1]heptan-2-yl]­acetamide}, functionalities to the 2-exo-position. The crystal structure of the first monoclinic polymorph of (±)-(1) has been reported previously [Ung et al. (2014 ?). Monatsh. Chem. 145, 983–992]. Compound (±)-(1) crystallizes in the space group P21/n with two independent mol­ecules in the asymmetric unit, in contrast to the above-mentioned polymorph which crystallized in the space group C2/c with one mol­ecule in the asymmetric unit. In the title compounds, the bicyclic bornane moieties have normal geometries. In the crystals of both compounds, mol­ecules are linked by N—H?O hydrogen bonds, reinforced by C—H?O contacts, forming trans-amide chains propagating along the a-axis direction. In the case of compound (±)-(1), neighbouring chains are linked by further C—H?O contacts, forming double-chain ribbons along [100]. PMID:26594386

  13. 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

  14. 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

  15. Defect structure around two colloids in a liquid crystal.

    PubMed

    Guzmán, O; Kim, E B; Grollau, S; Abbott, N L; de Pablo, J J

    2003-12-01

    This Letter investigates the defect structures that arise between two colloidal spheres immersed in a nematic liquid crystal. Molecular simulations and a dynamic field theory are employed to arrive at molecular-level and mesoscopic descriptions of the systems of interest. At large separations, each sphere is surrounded by a Saturn ring defect. However, at short separations both theory and simulation predict that a third disclination ring appears in between the spheres, in a plane normal to the Saturn rings. This feature gives rise to an effective binding of the particles. The structures predicted by field theory and molecular simulations are consistent with each other. PMID:14683198

  16. Fusion proteins as alternate crystallization paths to difficult structure problems

    NASA Technical Reports Server (NTRS)

    Carter, Daniel C.; Rueker, Florian; Ho, Joseph X.; Lim, Kap; Keeling, Kim; Gilliland, Gary; Ji, Xinhua

    1994-01-01

    The three-dimensional structure of a peptide fusion product with glutathione transferase from Schistosoma japonicum (SjGST) has been solved by crystallographic methods to 2.5 A resolution. Peptides or proteins can be fused to SjGST and expressed in a plasmid for rapid synthesis in Escherichia coli. Fusion proteins created by this commercial method can be purified rapidly by chromatography on immobilized glutathione. The potential utility of using SjGST fusion proteins as alternate paths to the crystallization and structure determination of proteins is demonstrated.

  17. Expanding the molecular recognition repertoire of antifreeze polypeptides: effects on nucleoside crystal growth†

    PubMed Central

    Wang, Sen; Wen, Xin; Nikolovski, Pavle; Juwita, Vonny; Arifin, Josh Fnu

    2012-01-01

    Despite differences in the crystal structures of ice and nucleosides, antifreeze polypeptides (AFPs) have been demonstrated to inhibit nucleation of 5-methyluridine, cytidine, and inosine and modify the crystal growth of the nucleosides efficiently. The molecular recognition repertoire of AFPs has been expanded to non-ice-like crystalline solids. PMID:23089878

  18. From protein structure to function via single crystal optical spectroscopy

    PubMed Central

    Ronda, Luca; Bruno, Stefano; Bettati, Stefano; Storici, Paola; Mozzarelli, Andrea

    2015-01-01

    The more than 100,000 protein structures determined by X-ray crystallography provide a wealth of information for the characterization of biological processes at the molecular level. However, several crystallographic “artifacts,” including conformational selection, crystallization conditions and radiation damages, may affect the quality and the interpretation of the electron density maps, thus limiting the relevance of structure determinations. Moreover, for most of these structures, no functional data have been obtained in the crystalline state, thus posing serious questions on their validity in infereing protein mechanisms. In order to solve these issues, spectroscopic methods have been applied for the determination of equilibrium and kinetic properties of proteins in the crystalline state. These methods are UV-vis spectrophotometry, spectrofluorimetry, IR, EPR, Raman, and resonance Raman spectroscopy. Some of these approaches have been implemented with on-line instruments at X-ray synchrotron beamlines. Here, we provide an overview of investigations predominantly carried out in our laboratory by single crystal polarized absorption UV-vis microspectrophotometry, the most applied technique for the functional characterization of proteins in the crystalline state. Studies on hemoglobins, pyridoxal 5?-phosphate dependent enzymes and green fluorescent protein in the crystalline state have addressed key biological issues, leading to either straightforward structure-function correlations or limitations to structure-based mechanisms. PMID:25988179

  19. Manganese oxide minerals: Crystal structures and economic and environmental significance

    PubMed Central

    Post, Jeffrey E.

    1999-01-01

    Manganese oxide minerals have been used for thousands of years—by the ancients for pigments and to clarify glass, and today as ores of Mn metal, catalysts, and battery material. More than 30 Mn oxide minerals occur in a wide variety of geological settings. They are major components of Mn nodules that pave huge areas of the oce