WorldWideScience

Sample records for traps ii structures

  1. XAS study of mercury(II) ions trapped in mercaptan-functionalized mesostructured silicate with a wormhole framework structure.

    Science.gov (United States)

    Chen, Chia-Chen; McKimmy, Emily J; Pinnavaia, Thomas J; Hayes, Kim F

    2004-09-15

    Directly assembled wormhole mesostructures with high level functionalized mercaptan (MP-HMS) have been shown to be effective mercury(II) (Hg2+) trapping agents. Sorption of Hg2+ onto MP-HMS was investigated using X-ray absorption spectroscopy (XAS) to identify the structural coordination of the adsorbed Hg. Samples with different fractions of mercaptan functionalized groups (i.e., x = 0.1 and 0.5) with various Hg/S molar ratios ranging from 0.05 to 1.4 were investigated. XAS analysis indicates that adsorbed Hg first coordination shell is best fitted with an Hg-O path and an Hg-S path. The Hg-S atomic distance (R(Hg-S)) remained relatively constant while the Hg-S coordination numbers (CN) decreased as Hg/S loading increased. For the Hg-O path, both the CN and the R(Hg-O) increased with increasing Hg loading. XAS results suggest that at low Hg loadings, adsorbed Hg2+ forms mostly monodentate sulfur complexes (-S-Hg-OH) with the sulfur functional groups on the MP-HMS surfaces. At high Hg loadings, the Hg coordination environment is consistent with the formation of a double-layer structure of Hg attached to sulfur binding sites (-S-Hg-O-Hg-OH).

  2. Measuring oxide trapping parameters in MOS structure

    Science.gov (United States)

    Maserjian, J.

    1978-01-01

    System for controlled injection of electrons or holes into oxide layer of MOS capacitor can be used to measure oxide trapping parameters. Since trapping mechanisms can cause degradation and ultimate failure of MOS elements exposed to ionizing radiation, system can be helpful in predicting device tolerance.

  3. Oxidative degradation of the organometallic iron(II) complex [Fe{bis[3-(pyridin-2-yl)-1H-imidazol-1-yl]methane}(MeCN)(PMe3)](PF6)2: structure of the ligand decomposition product trapped via coordination to iron(II).

    Science.gov (United States)

    Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Kühn, Fritz E

    2015-12-01

    Iron is of interest as a catalyst because of its established use in the Haber-Bosch process and because of its high abundance and low toxicity. Nitrogen-heterocyclic carbenes (NHC) are important ligands in homogeneous catalysis and iron-NHC complexes have attracted increasing attention in recent years but still face problems in terms of stability under oxidative conditions. The structure of the iron(II) complex [1,1'-bis(pyridin-2-yl)-2,2-bi(1H-imidazole)-κN(3)][3,3'-bis(pyridin-2-yl-κN)-1,1'-methanediylbi(1H-imidazol-2-yl-κC(2))](trimethylphosphane-κP)iron(II) bis(hexafluoridophosphate), [Fe(C17H14N6)(C16H12N6)(C3H9P)](PF6)2, features coordination by an organic decomposition product of a tetradentate NHC ligand in an axial position. The decomposition product, a C-C-coupled biimidazole, is trapped by coordination to still-intact iron(II) complexes. Insights into the structural features of the organic decomposition products might help to improve the stability of oxidation catalysts under harsh conditions.

  4. Structured interference force for enhanced optical trapping (Presentation Recording)

    Science.gov (United States)

    Taylor, Michael A.; Waleed, Muhammad; Stilgoe, Alexander B.; Rubinsztein-Dunlop, Halina; Bowen, Warwick P.

    2015-08-01

    Interferometry can completely redirect light, providing the potential for exceptionally strong and controllable optical forces. When a beamsplitter combines two fields, the output power is directed via the relative phase between the incident fields. Since the phase changes with beamsplitter displacement, the interference force can be used to stably trap; with displacements as small as (λ/4n) able to completely redirect the light. The resulting change in optical momentum causes an opposing optical force. However, optical forces are most useful for trapping and manipulating small scattering particles. Optical scattering is not generally thought to allow efficient interference; essentially, it appears that small particles cannot act as beamsplitters. As such, optical traps have relied upon much weaker deflection-based forces. Here we show that efficient interference can be achieved by appropriately structuring the incident light. This relies on Mie scattering fringes to combine light which is incident from different incident angles. This results in a force, which we call the structured interference force, which offers order-of-magnitude higher trap stiffness over the usual Gaussian trap. We demonstrate structured interference force trapping (SIFT) of 10μm diameter silica spheres with a stiffness 20.1 times higher than is possible using Gaussian traps, while also increasing the measurement signal-to-noise ratio by two orders of magnitude. This is demonstrated using only phase control of the incident light, making the technique directly compatible with most existing holographic optical traps. These results are highly relevant to many applications, including cellular manipulation, fluid dynamics, micro-robotics, and tests of fundamental physics.

  5. Data structures II essentials

    CERN Document Server

    Smolarski, Dennis C

    2012-01-01

    REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Data Structures II includes sets, trees, advanced sorting, elementary graph theory, hashing, memory management and garbage collection, and appendices on recursion vs. iteration, alge

  6. Amphoteric trap modeling of multidielectric scaled SONOS nonvolatile memory structures

    Science.gov (United States)

    Libsch, Frank R.; Roy, Anirban; White, Marvin H.

    1987-10-01

    We have characterized multidielectric scaled SONOS nonvolatile memory structures with the quasi-static linear voltage ramp (LVR) technique and dynamic pulse measurements. We have formulated physically-based ERASE/WRITE and retention methods with deep level amphoteric traps which capture and emit carriers to the bands in the silicon nitride film. Amphoteric trap parameters are extracted by the LVR technique. ERASE/WRITE and retention amphoteric trap model simulations agree well with the experimental dynamic pulse measurements. Experimental scaled SONOS structures have been fabricated with tunnel oxide XOT=20 Å, nitride XN=30 Å and blocking oxide XOB=55 Å and demonstrated a static flatband shift of 3.6 V with ±5 V programming voltages. These structures may be used as the nonvolatile memory element in high density VLSI circuits.

  7. Fundamental limit of light trapping in grating structures

    KAUST Repository

    Yu, Zongfu

    2010-08-11

    We use a rigorous electromagnetic approach to analyze the fundamental limit of light-trapping enhancement in grating structures. This limit can exceed the bulk limit of 4n 2, but has significant angular dependency. We explicitly show that 2D gratings provide more enhancement than 1D gratings. We also show the effects of the grating profile’s symmetry on the absorption enhancement limit. Numerical simulations are applied to support the theory. Our findings provide general guidance for the design of grating structures for light-trapping solar cells.

  8. AN ASSESSMENT OF STRUCTURAL TRAPS IN RELATION TO ...

    African Journals Online (AJOL)

    In this study, the stress conditions that resulted in the formation of these structural trapping elements are examined. This is to assess their capabilities for petroleum entrapment/retention. The normal faults generally have steep gradient planes, originate within the basement rocks and terminate below the unconformity surface ...

  9. Investigating Trapped Particle Asymmetry Modes and Temperature Effects in the Lawrence Non-neutral Torus II

    Science.gov (United States)

    Nirwan, R.; Swanson, P.; Stoneking, M. R.

    2017-10-01

    Electron plasma is confined in the Lawrence Non-Neutral Torus II using a purely toroidal magnetic field (R0 = 18 cm, B LNT II can be configured for fully toroidal traps or variable-length partial toroidal traps. The behavior of the plasma is observed by monitoring the image charge on isolated wall sectors. The plasma is excited by application of a sinusoidal tone burst to selected wall sectors. Phase-space separatrices are introduced by applying squeeze potentials to toroidally localized, but poloidally continuous sectors and the resulting interaction between trapped and passing particles populations results in asymmetry modes and transport. These experiments provide a comparison with similar experiments in cylindrical traps. We also report on the development of temperature measurement techniques and assess temperature affects on diocotron and asymmetry modes. This work is supported by National Science Foundation Grant No. PHY-1202540.

  10. Dependence of the trapping regions with the radial electric field in TJ-II

    International Nuclear Information System (INIS)

    Guasp, J.; Liniers, M.

    1997-01-01

    The influence of the electric field upon the radial and angular distributions of trapped ions of energies between 0.1 and 1 keV in TJ-II is analysed. Near the magnetic axis, with moderate electric fields, the trapped fraction increases for negative potentials and decreases for positive ones. Nevertheless for high potentials this decreasing for positive sign can be reversed. Near the plasma periphery trapping is affected only for high potentials and always increases, independently of the potential sign. The sensibility to negative potentials is always higher than for the positive ones. These trapping changes are almost uniform in poloidal and toroidal angular profiles and affect mainly to marginally trapped or passing particles. Nevertheless for high potentials or energie the resonances modify this behaviour and inhibit the increasing of trapping in the outer side or the torus. For the locally trapped population fraction a steady decrease with the potential appears independently of the sign, except very near the magnetic axis or the plasma periphery. The global result of all these partial effects is the presence of a wide trapping minimum for moderate positive electric potential, potential that increases with the ion energy as well as a strong increase for high electric fields of either sign, more visible for negative potentials and high energies. For the locally trapped population a steady decrease with potential appears independently of the sign. All these effects can be explained by the combined action of the appearance and elimination of radial magnetic barriers and of the electric field resonances. (Author)

  11. Few trapped quantum dipoles: quantum versus classical structures

    Science.gov (United States)

    Sánchez-Baena, J.; Mazzanti, F.; Boronat, J.

    2018-01-01

    We analyze the ground state of a two-dimensional quantum system of a few strongly confined dipolar bosons. Dipoles arrange in different stable structures that depend on the tilting polarization angle and the anisotropy of the confining trap. To this end, we use the exact diffusion Monte Carlo method and the quantum results are compared with classical ones obtained by stochastic optimization using simulated annealing. We establish the stability domains for the different patterns and estimate the transition boundaries delimiting them. Our results show significant differences between the classical and quantum regimes which are mainly due to the quantum kinetic energy.

  12. Forces of vortice trapping and critical current in type II superconductors

    International Nuclear Information System (INIS)

    Bormio, C.

    1985-12-01

    The vortice-centers interactions of trapping in type II superconductor materials were studied by two theories: thermodynamic (Hampshire-Taylor) and microscopic (Larkin - Ovchinnikov). The study was applied to NbTi with composition of 50% weight of Ti. They are commercial cables containing 361 filaments with final diameter of 0.35 mm for the wire and 9.2 μm foi filaments. The material presents high deformation rate in area and high density of dislocations. These defects actuate as centers of trapping. Variations in themomechanical treatments of superconductor cables modify the interaction mechanisms. The specific mechanism for each treatment type was identified. Measurements of critical current density in function of magnetic field in the range from 1 to 7 Tesla were done, which the usual superconductor parameters as upper critical field and Ginzburg - Landau (Kappa-k) parameter are estimated from literature data. (M.C.K.) [pt

  13. Coherent structural trapping through wave packet dispersion during photoinduced spin state switching

    DEFF Research Database (Denmark)

    Lemke, Henrik T.; Kjær, Kasper Skov; Hartsock, Robert

    2017-01-01

    is distinguished from the structural trapping dynamics, which launches a coherent oscillating wave packet (265 fs period), clearly identified as molecular breathing. Throughout the structural trapping, the dispersion of the wave packet along the reaction coordinate reveals details of intramolecular vibronic...

  14. Structural basis of RNA polymerase II backtracking, arrest and reactivation.

    Science.gov (United States)

    Cheung, Alan C M; Cramer, Patrick

    2011-03-10

    During gene transcription, RNA polymerase (Pol) II moves forwards along DNA and synthesizes messenger RNA. However, at certain DNA sequences, Pol II moves backwards, and such backtracking can arrest transcription. Arrested Pol II is reactivated by transcription factor IIS (TFIIS), which induces RNA cleavage that is required for cell viability. Pol II arrest and reactivation are involved in transcription through nucleosomes and in promoter-proximal gene regulation. Here we present X-ray structures at 3.3 Å resolution of an arrested Saccharomyces cerevisiae Pol II complex with DNA and RNA, and of a reactivation intermediate that additionally contains TFIIS. In the arrested complex, eight nucleotides of backtracked RNA bind a conserved 'backtrack site' in the Pol II pore and funnel, trapping the active centre trigger loop and inhibiting mRNA elongation. In the reactivation intermediate, TFIIS locks the trigger loop away from backtracked RNA, displaces RNA from the backtrack site, and complements the polymerase active site with a basic and two acidic residues that may catalyse proton transfers during RNA cleavage. The active site is demarcated from the backtrack site by a 'gating tyrosine' residue that probably delimits backtracking. These results establish the structural basis of Pol II backtracking, arrest and reactivation, and provide a framework for analysing gene regulation during transcription elongation.

  15. Structural and trapping characteristics of a new A1 defect in vitreous silica

    International Nuclear Information System (INIS)

    Brower, K.L.

    1978-01-01

    I have found with EPR that some A1 impurity atoms in type-I and -II vitreous silica are bonded to only three oxygen atoms. Under ionizing radiation at 4 K, diamagnetic AlO 3 traps an electron and becomes paramagnetic AlO 3 - ; this charge configuration is observed with EPR for T 3 - exists for T < or approx. = 550 K, but if the compensator involves hydrogen, the extra electron can remain trapped for T < or approx. = 650 K

  16. First results on dense plasma confinement at the multimirror open trap GOL-3-II

    International Nuclear Information System (INIS)

    Koidan, V.S.; Arzhannikov, A.V.; Astrelin, V.T.

    2001-01-01

    First results of experiments on plasma confinement in multimirror open trap GOL-3-II are presented. This facility is an open trap with total length of 17 m intended for confinement of a relatively dense (10 15 -10 17 cm -3 ) plasma in axially-symmetrical magnetic system. The plasma heating is provided by a high-power electron beam (1 MeV, 30 kA, 8 ms, 200 kJ). New phase of the experiments is aimed to confinement of high-β thermalized plasma. Two essential modifications of the facility have been done. First, plasma column was separated by vacuum sections from the beam accelerator and exit beam receiver. Second, the magnetic field on part of the solenoid was reconfigured into multimirror system with H max /H min ∼1.5 and 22 cm cell length. Results of the experiments at modified configuration of the device indicate that the confinement time of the plasma with n e ∼(0, 5/5)·10 15 cm -3 and T e ∼1 keV increases more than order of magnitude. (author)

  17. Dependence of direct losses and trapping properties with the magnetic configuration in TJ-II

    International Nuclear Information System (INIS)

    Guasp, J.; Liniers, M.

    1998-05-01

    The former studies concerning direct losses, disymmetries, trapping and radial electric field effects for intermediate energy ions have been extended to several magnetic configurations in TJ-II. In the absence of electric field there are strong similarities in the behaviour of all configurations: disymmetries, loss distributions at plasma border, radial and angular profiles, etc. Generally the differences are only quantitative and dominated by the magnetic ripple at border, that is clearly related with the configuration radius. This qualitative similarity disappears in the presence of a radial electric field. The field resonance are at the origin of these differences. A simple model reproduces correctly the ordering and degree of influence of these resonances. Except when the 0 resonance predominates the los distributions at plasma border move always in the direction of the induced poloidal rotation. The los radial profiles are strongly affected by the -2 Resonance, that can provoke the appearance of lost passing ions well inside the plasma. Instead the radial and angular profiles for trapping are only slightly affected by the -2 Resonance, while the 0 Resonance has a very strong influence there

  18. Fabrication and optical trapping of handling structures for reconfigurable microsphere magnifiers

    DEFF Research Database (Denmark)

    Bañas, Andrew Rafael; Vizsnyiczai, Gaszton; Búzás, András

    2013-01-01

    We demonstrate the use of microfabricated supporting structures for maneuvering and supporting polystyrene microspheres for use as magnifying lenses in imaging applications. The supporting structure isolates the trapping light from the magnifier, hence avoiding direct radiation to the sample being...... observed which could be damaging, especially for biological specimens. Using an optical trapping setup, we demonstrate the actuation of a microsphere not held by optical traps, and show the possibility of imaging through such microspheres. © (2013) COPYRIGHT Society of Photo-Optical Instrumentation...

  19. Trapping of muscle relaxant methocarbamol degradation product by complexation with copper(II) ion: spectroscopic and quantum chemical studies.

    Science.gov (United States)

    Mansour, Ahmed M; Shehab, Ola R

    2014-07-15

    Structural properties of methocarbamol (Mcm) were extensively studied both experimentally and theoretically using FT IR, (1)H NMR, UV-Vis., geometry optimization, Mulliken charge, and molecular electrostatic potential. Stability arises from hyper-conjugative interactions, charge delocalization and H-bonding was analyzed using natural bond orbital (NBO) analysis. Mcm was decomposed in ethanol/water mixture at 80°C to guaifenesin [(RS)-3-(2-methoxyphenoxy)propane-1,2-diol] and carbamate ion [NH2COO(-)], where the degradation mechanism was explained by trapping the carbamate ion via the complexation with copper(II) ion. The structure of the isolated complex ([Cu(NH2COO)2(H2O)]⋅4H2O) was elucidated by spectral, thermal, and magnetic tools. Electronic spectra were discussed by TD-DFT and the descriptions of frontier molecular orbitals and the relocations of the electron density were determined. Calculated g-tensor values showed best agreement with experimental values from EPR when carried out using both the B3LYP and B3PW91 functional. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Deployable Composite Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA is seeking innovative structure technologies that will advance expandable modules for orbital and surface based habitats. These secondary structures must...

  1. Characterization of Ni(II) complexes of Schiff bases of amino acids and (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide using ion trap and QqTOF electrospray ionization tandem mass spectrometry

    NARCIS (Netherlands)

    Jirasko, Robert; Holcapek, Michal; Kolarova, Lenka; Nadvornik, Milan; Popkov, Alexander

    This work demonstrates the application of electrospray ionization mass spectrometry (ESI-MS) using two different mass analyzers, ion trap and hybrid quadrupole time-of-flight (QqTOF) mass analyzer, for the structural characterization of Ni(II) complexes of Schiff bases of

  2. Ion Trapping, Storage, and Ejection in Structures for Lossless Ion Manipulations.

    Science.gov (United States)

    Zhang, Xinyu; Garimella, Sandilya V B; Prost, Spencer A; Webb, Ian K; Chen, Tsung-Chi; Tang, Keqi; Tolmachev, Aleksey V; Norheim, Randolph V; Baker, Erin S; Anderson, Gordon A; Ibrahim, Yehia M; Smith, Richard D

    2015-06-16

    A new Structures for Lossless Ion Manipulations (SLIM) module, having electrode arrays patterned on a pair of parallel printed circuit boards (PCB), was constructed and utilized to investigate capabilities for ion trapping at a pressure of 4 Torr. Positive ions were confined by application of RF voltages to a series of inner rung electrodes with alternating phase on adjacent electrodes, in conjunction with positive DC potentials on surrounding guard electrodes on each PCB. An axial DC field was also introduced by stepwise varying the DC potentials applied to the inner rung electrodes to control the ion transport and accumulation inside the ion trapping region. We show that ions can be trapped and accumulated with up to 100% efficiency, stored for at least 5 h with no significant losses, and then could be rapidly ejected from the SLIM trap. The present results provide a foundation for the development of much more complex SLIM devices that facilitate extended ion manipulations.

  3. Formation of oxide-trapped charges in 6H-SiC MOS structures

    Energy Technology Data Exchange (ETDEWEB)

    Yoshikawa, Masahito; Ohshima, Takeshi; Itoh, Hisayoshi; Nashiyama, Isamu [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment; Okumura, Hajime; Yoshida, Sadafumi

    1997-03-01

    The silicon and the carbon faces of hexagonal silicon carbide (6H-SiC) substrates were oxidized pyrogenically at 1100degC, and the metal-oxide-semiconductor structures were formed on these faces. The MOS capacitors developed using the silicon and the carbon faces were irradiated with {sup 60}Co gamma-rays under argon atmosphere at room temperature. The bias voltages with the different polarity were applied to the gate electrode during irradiation to examine the formation mechanisms of the trapped charges in the oxides of these MOS capacitors. The amount of the trapped charges in the oxide were obtained from capacitance pulse voltage characteristics. The generation of the trapped charges are affects with not only the absorbed dose but also the bias polarity applied to the gate electrodes during irradiation. The formation mechanisms of the trapped charges in the oxides were estimated in conjunction with the surface orientation of 6H-SiC substrates. (author)

  4. Observation of a structural transition for coulomb crystals in a linear Paul trap

    DEFF Research Database (Denmark)

    Kjærgaard, N.; Drewsen, M.

    2003-01-01

    A structural transition for laser cooled ion Coulomb crystals in a linear Paul trap just above the stability limit of parametrically resonant excitation of bulk plasma modes has been observed. In contrast to the usual spheroidal shell structures present below the stability limit, the ions arrange...

  5. Structural modernization and development traps : an empirical approach

    NARCIS (Netherlands)

    Lavopa, A.; Szirmai, A.

    2014-01-01

    In this paper we analyse economic development through the lenses of a newly developed index: the structural modernization index. This index combines two dimensions that have been widely invoked as prime drivers of economic development namely, structural change and technological catch up. For each

  6. Effects of the radial electrical field on the drifts, trapping and particle orbits in TJ-II

    International Nuclear Information System (INIS)

    Guasp, J.; Liniers, M.

    1997-01-01

    In this study a detailed analysis of the effect of radial electric fields on drifts, trapping and trajectories for ions of low and intermediate energy (0.1-1 keV) in the helical axis stellarator TJ-II has been performed. In TJ-II the drift velocities have the same rotation direction than the Hard Core (HC, the same than the plasma) with predominance of the vertical downwards component. The intensity is higher near the HC and in the outwards direction. These trends create strong asymmetries in losses even in the absence of electric field. When an electric field is present the poloidal components of the drift velocity predominates modifying deeply the orbit behaviour. Positive electric fields produce internal radial trapping barriers and have a tendency to eliminate the external ones. The opposite happens for negative fields. These facts alterate deeply the tapping and confinement properties of the particles. All these analysis will be used as a basis for the understanding of the modifications on the loss distribution, trapping regions and loss cones for TJ-II that will be addressed in forthcoming studies. (Author)

  7. Structural, Bioinformatic, and In Vivo Analyses of Two Treponema pallidum Lipoproteins Reveal a Unique TRAP Transporter

    Energy Technology Data Exchange (ETDEWEB)

    Deka, Ranjit K.; Brautigam, Chad A.; Goldberg, Martin; Schuck, Peter; Tomchick, Diana R.; Norgard, Michael V. (NIH); (UTSMC)

    2012-05-25

    Treponema pallidum, the bacterial agent of syphilis, is predicted to encode one tripartite ATP-independent periplasmic transporter (TRAP-T). TRAP-Ts typically employ a periplasmic substrate-binding protein (SBP) to deliver the cognate ligand to the transmembrane symporter. Herein, we demonstrate that the genes encoding the putative TRAP-T components from T. pallidum, tp0957 (the SBP), and tp0958 (the symporter), are in an operon with an uncharacterized third gene, tp0956. We determined the crystal structure of recombinant Tp0956; the protein is trimeric and perforated by a pore. Part of Tp0956 forms an assembly similar to those of 'tetratricopeptide repeat' (TPR) motifs. The crystal structure of recombinant Tp0957 was also determined; like the SBPs of other TRAP-Ts, there are two lobes separated by a cleft. In these other SBPs, the cleft binds a negatively charged ligand. However, the cleft of Tp0957 has a strikingly hydrophobic chemical composition, indicating that its ligand may be substantially different and likely hydrophobic. Analytical ultracentrifugation of the recombinant versions of Tp0956 and Tp0957 established that these proteins associate avidly. This unprecedented interaction was confirmed for the native molecules using in vivo cross-linking experiments. Finally, bioinformatic analyses suggested that this transporter exemplifies a new subfamily of TPATs (TPR-protein-associated TRAP-Ts) that require the action of a TPR-containing accessory protein for the periplasmic transport of a potentially hydrophobic ligand(s).

  8. Optimal trapping of monochromatic light in designed photonic multilayer structures

    Science.gov (United States)

    Spallek, Fabian; Buchleitner, Andreas; Wellens, Thomas

    2017-11-01

    We devise an optimised bi-component multi-layered dielectric stack design to enhance the local irradiance for efficient photovoltaic upconversion materials. The field intensity profile throughout the photonic structure is numerically optimised by appropriate tuning of the individual layers’ thicknesses. The optimality of the thus inferred structure is demonstrated by comparison with an analytically derived upper bound. The optimised local irradiance is found to increase exponentially with the number of layers, its rate determined by the permittivity ratio of the two material components. Manufacturing errors which induce deviations from the optimised design are accounted for statistically, and set a finite limit to the achievable enhancement. Notwithstanding, realistic assumptions on manufacturing errors still suggest achievable irradiances which are significantly larger than those obtained with the recently proposed Bragg stack structures.

  9. Charge trapping at organic/self-assembly molecule interfaces studied by electrical switching behaviour in a crosspoint structure

    International Nuclear Information System (INIS)

    Li Yun; Pan Lijia; Pu Lin; Shi Yi; Liu Chuan; Tsukagoshi, Kazuhito

    2012-01-01

    Charge trapping at organic/self-assembly molecule (SAM) interfaces is studied by the electrical switching behaviour in a crosspoint structure, where interfacial charge trapping tunes the potential barrier of the SAM layer. The sample with rubrene exhibits the write-once read-many-times memory effect, which is due to the interfacial charges trapped at deep states. On the other hand, the sample with 2-amino-4,5-dicyanoimidazole presents recyclable conduction transition, which results from the trapped charges distributed at shallow states. Moreover, the percentage of the charges trapped at shallow states can be estimated from electrical transition levels. (paper)

  10. Charge trapping at organic/self-assembly molecule interfaces studied by electrical switching behaviour in a crosspoint structure

    Science.gov (United States)

    Li, Yun; Liu, Chuan; Pan, Lijia; Pu, Lin; Tsukagoshi, Kazuhito; Shi, Yi

    2012-01-01

    Charge trapping at organic/self-assembly molecule (SAM) interfaces is studied by the electrical switching behaviour in a crosspoint structure, where interfacial charge trapping tunes the potential barrier of the SAM layer. The sample with rubrene exhibits the write-once read-many-times memory effect, which is due to the interfacial charges trapped at deep states. On the other hand, the sample with 2-amino-4,5-dicyanoimidazole presents recyclable conduction transition, which results from the trapped charges distributed at shallow states. Moreover, the percentage of the charges trapped at shallow states can be estimated from electrical transition levels.

  11. Primary volcanic structures from a type section of Deccan Trap flows ...

    Indian Academy of Sciences (India)

    Field investigations of the Deccan Trap lava sequence along a 70km traverse in the Narsingpur–. Harrai–Amarwara area of central India indicate twenty lava flows comprising a total thickness of around 480 m. Primary volcanic structures like vesicles and cooling joints are conspicuous in this volcanic succession and are ...

  12. Energy spectrum structure and ''trap'' effects in a three-particle system

    International Nuclear Information System (INIS)

    Simenog, I.V.; Sitnichenko, A.I.

    1982-01-01

    Investigation is made of the threshold energy spectrum structure in a system of three spinless particles depending on the form of two-particle interaction. The correlation dependence of the spectrum and low-energy scattering parameters are shown. A new phenomenon of ''traps'' for the spectrum in a three-particle system with interaction involving components of considerably different ranges is established

  13. A collapsin response mediator protein 2 isoform controls myosin II-mediated cell migration and matrix assembly by trapping ROCK II

    DEFF Research Database (Denmark)

    Yoneda, Atsuko; Morgan-Fisher, Marie; Wait, Robin

    2012-01-01

    -2L but not -2S inhibited fibronectin matrix assembly in fibroblasts. Underlying these responses, CRMP-2L regulated the kinase activity of ROCK II but not ROCK I, independent of GTP-RhoA levels. This study provides a new insight into CRMP-2 as a controller of myosin II-mediated cellular functions...... binding domains but also trapped and inhibited the kinase. CRMP-2L protein levels profoundly affected haptotactic migration and the actin-myosin cytoskeleton of carcinoma cells as well as nontransformed epithelial cell migration in a ROCK activity-dependent manner. Moreover, the ectopic expression of CRMP...

  14. A Portable Source of Lattice-Trapped and Ultracold Strontium (PLUS), Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — We propose to demonstrate the portable source of lattice-trapped, ultracold strontium (PLUS) designed during Phase I. The device uses simplified and robust...

  15. All-dielectric structure for trapping nanoparticles via light funneling and nanofocusing

    Science.gov (United States)

    Jazayeri, Amir M.; Mehrany, Khashayar

    2017-10-01

    We propose a dielectric structure which focuses the laser light well beyond the diffraction limit and thus considerably enhances the exerted optical trapping force upon dielectric nanoparticles. Although the structure supports a Fabry-Perot resonance, it actually acts as a nanoantenna in that the role of the resonance is to funnel the laser light into the structure. In comparison with an optical lens, the proposed resonator offers roughly a 10000-fold enhancement in the trapping force - part of this enhancement comes from an 80-fold enhancement in the field intensity, and the remaining comes from a 130-fold enhancement in the normalized gradient of the field intensity. Also, the proposed resonator offers roughly a 100-fold enhancement in the depth of the trapping potential. It is noteworthy that 'self-induced back-action trapping' (SIBA), which has recently been the focus of interest in the context of optical resonators, does not take place in the proposed resonator. In this paper, we also point out some misconceptions about SIBA together with some hitherto unappreciated subtleties of the dipole approximation.

  16. Nanowire assembly, e.g. for optical probes, comprises optically trapping high aspect ratio semiconductor nanowire with infrared single-beam optical trap and attaching nanowire to organic or inorganic structure

    OpenAIRE

    Pauzauskie, P.; Radenovic, A.; Trepagnier, E.; Liphardt, J.; Yang, P.

    2007-01-01

    NOVELTY - A nanowire assembly method comprises optically trapping a semiconductor nanowire with an infrared single-beam optical trap and attaching the nanowire to an organic or inorganic structure by laser fusing. The nanowire is further trapped in a fluid environment. The optical trap has a beam wavelength of 1064 nm. The nanowire has an aspect ratio greater than 100 and a diameter less than 100 (preferably less than 80) nm. The nanowire and the organic or inorganic structure form a heterost...

  17. Structured Inquiry-Based Learning: Drosophila GAL4 Enhancer Trap Characterization in an Undergraduate Laboratory Course

    OpenAIRE

    Dunne, Christopher R.; Cillo, Anthony R.; Glick, Danielle R.; John, Katherine; Johnson, Cody; Kanwal, Jaspinder; Malik, Brian T.; Mammano, Kristina; Petrovic, Stefan; Pfister, William; Rascoe, Alexander S.; Schrom, Diane; Shapiro, Scott; Simkins, Jeffrey W.; Strauss, David

    2014-01-01

    We have developed and tested two linked but separable structured inquiry exercises using a set of Drosophila melanogaster GAL4 enhancer trap strains for an upper-level undergraduate laboratory methods course at Bucknell University. In the first, students learn to perform inverse PCR to identify the genomic location of the GAL4 insertion, using FlyBase to identify flanking sequences and the primary literature to synthesize current knowledge regarding the nearest gene. In the second, we cross e...

  18. Effects of the radial electric field on confinement and trapping for non collisional electrons in TJ-II

    International Nuclear Information System (INIS)

    Guasp, J.; Liniers, M.

    1998-01-01

    The effects of radial electric fields on the non collisional losses, asymmetries at plasma border and on the Vacuum Vessel and trapping fractions for 0.1 1 KeV electrons in TJ-II are analysed. This study complements a series, already published, for ions, therefore only the main differences are stressed. Many of these effect are similar for electrons and ions, mainly the drastic decrease of losses with the electric field, the increasing peripherical loss concentration, the strong accumulation on the Hard Core (HC), the modification in the direction of the induced poloidal rotation, similar angular distributions for trapped particles, etc. Nevertheless, there appear also important differences, that in many cases are originated by the higher electron mobility, in particular a higher sensitivity to the electric field, as well to the intensity as to the sign, producing a faster drop in electron losses for positive potential and a higher asymmetry in the sign dependence. Most of these electron losses exit through the upper side of the plasma, the opposite happens for ions. The strong concentration on the HC appears, many, on the PL-1 plate (the one that is placed upside for toroidal angle φ=0 degree centigree), instead of the opposite PL-2 plate for ions.Finally, for the analysed energy range, there is no variation of electron trapping with the potential nor resonant effect. (Author) 8 refs

  19. Depth profiling of oxide-trapped charges in 6H-SiC MOS structures by slant etching method

    Energy Technology Data Exchange (ETDEWEB)

    Saitoh, Kazunari; Takahashi, Yoshihiro; Ohnishi, Kazunori [Nihon Univ., Tokyo (Japan). Coll. of Science and Technology; Yoshikawa, Masahito; Ohshima, Takeshi; Itoh, Hisayoshi; Nashiyama, Isamu

    1997-03-01

    In this paper, we propose a method to evaluate the depth profile of trapped charges in an oxide layer on SiC. Using this method, 6H-SiC MOS structures with different oxide thickness were fabricated on the same substrate under the same oxidation condition, and the depth profile of oxide-trapped charges before and after {sup 60}Co-gamma ray irradiation were obtained. It is found, from the depth profiling, that the trapping mechanism of electrons and holes in the oxide strongly depends on the bias polarity during irradiation, and these charges are trapped near 6H-SiC/SiO{sub 2} interface. We believe that this method is very useful for estimation of the oxide-trapped charges in 6H-SiC MOS structures. (author)

  20. Highly efficient silicon solar cells designed with photon trapping micro/nano structures

    Science.gov (United States)

    Bartolo-Perez, Cesar; Gao, Yang; Cansizoglu, Hilal; Ghandiparsi, Soroush; Kaya, Ahmet; Mayet, Ahmed; Ponizovskaya Devine, Ekaterina; Yamada, Toshishige; Elrefaie, Aly; Wang, Shih-Yuan; Islam, M. Saif

    2017-08-01

    Crystalline silicon (c-Si) remains the most commonly used material for photovoltaic (PV) cells in the current commercial solar cells market. However, current technology requires "thick" silicon due to the relative weak absorption of Si in the solar spectrum. We demonstrate several CMOS compatible fabrication techniques including dry etch, wet etch and their combination to create different photon trapping micro/nanostructures on very thin c-silicon surface for light harvesting of PVs. Both, the simulation and experimental results show that these photon trapping structures are responsible for the enhancement of the visible light absorption which leads to improved efficiency of the PVs. Different designs of micro/nanostructures via different fabrication techniques are correlated with the efficiencies of the PVs. Our method can also drastically reduce the thickness of the c-Si PVs, and has great potential to reduce the cost, and lead to highly efficient and flexible PVs.

  1. The calculation of the electronic structure of deep traps in silicon

    International Nuclear Information System (INIS)

    Beeler, F.

    1986-01-01

    In the present thesis the LMTO-ASA Green's function method is applied to a real system (Silicon crystal with trap) for the first time. The electronic structure of the point defects for H and He on the tetrahedral (T p ) sites in Si shows agreement with experimental results. Moreover, the theory can distinguish the two T p sites for S, Se and Te. Then the diffusion of the chalcogen atoms in Si is investigated and the electronic structure of the 3d-transition element ions in Silicon is examined. (BHO)

  2. A Collapsin Response Mediator Protein 2 Isoform Controls Myosin II-Mediated Cell Migration and Matrix Assembly by Trapping ROCK II

    Science.gov (United States)

    Morgan-Fisher, Marie; Wait, Robin; Couchman, John R.; Wewer, Ulla M.

    2012-01-01

    Collapsin response mediator protein 2 (CRMP-2) is known as a regulator of neuronal polarity and differentiation through microtubule assembly and trafficking. Here, we show that CRMP-2 is ubiquitously expressed and a splice variant (CRMP-2L), which is expressed mainly in epithelial cells among nonneuronal cells, regulates myosin II-mediated cellular functions, including cell migration. While the CRMP-2 short form (CRMP-2S) is recognized as a substrate of the Rho-GTP downstream kinase ROCK in neuronal cells, a CRMP-2 complex containing 2L not only bound the catalytic domain of ROCK II through two binding domains but also trapped and inhibited the kinase. CRMP-2L protein levels profoundly affected haptotactic migration and the actin-myosin cytoskeleton of carcinoma cells as well as nontransformed epithelial cell migration in a ROCK activity-dependent manner. Moreover, the ectopic expression of CRMP-2L but not -2S inhibited fibronectin matrix assembly in fibroblasts. Underlying these responses, CRMP-2L regulated the kinase activity of ROCK II but not ROCK I, independent of GTP-RhoA levels. This study provides a new insight into CRMP-2 as a controller of myosin II-mediated cellular functions through the inhibition of ROCK II in nonneuronal cells. PMID:22431514

  3. Self-trapping waveguiding structures in nonlinear photorefractive media based on Plexiglas with phenanthrenequinone molecules

    Science.gov (United States)

    Tolstik, Elen; Romanov, Oleg; Matusevich, Vladislav Y.; Tolstik, Alexei L.; Kowarschik, Richard M.

    2012-06-01

    The paper presents theoretical and experimental investigations of light beam self-trapping in a photorefractive medium based on Plexiglas (polymethylmethacrylate, PMMA) with photosensitive phenanthrenequinone (PQ)- molecules. It is shown that the self-trapping of a laser beam is generated due to the self-interaction of the propagating light wave under the conditions of a well balanced concurrence of the effects of light diffraction and nonlinear focusing. A new method for controlling the waveguide cross-section by changing the ratio of two competing mechanisms of the nonlinear refractive-index variation (namely the formation of the photoproducts and the heating of the medium while varying the power of the light beam) is proposed. The recording of self-trapping structures implemented in PQ-PMMA layers has been realized with two laser sources (405 nm and 514.5 nm) with an average power of several mW. It is shown that the photoattachment of the PQ-molecules to the polymeric chains and the formation of the photoproduct play the decisive role for the light-induced increase of the refractive index. Besides, the formation of the waveguide is strongly influenced by heating of the medium, which results in an additional thermal defocusing of the light beam. It has been established that the parameters of the waveguide (cross-section and length) are strongly dependent on the wavelength and the power of the laser radiation, as well as on the concentration of the PQ-molecules. Waveguiding structures with a diameter of 100 μm were recorded in samples with a high PQ-concentration (up to 4 mol.%) for the wavelength of 514.5 nm. Reducing the dye-concentration by one order requires shorter (blue) wavelengths (405 nm). The dependence of the waveguide parameters and the optimal laser wavelength on the concentration of PQ-molecules is confirmed by the numerical calculation including a 3D-model of the light self-trapping.

  4. Community structure and diversity of tropical forest mammals: data from a global camera trap network.

    Science.gov (United States)

    Ahumada, Jorge A; Silva, Carlos E F; Gajapersad, Krisna; Hallam, Chris; Hurtado, Johanna; Martin, Emanuel; McWilliam, Alex; Mugerwa, Badru; O'Brien, Tim; Rovero, Francesco; Sheil, Douglas; Spironello, Wilson R; Winarni, Nurul; Andelman, Sandy J

    2011-09-27

    Terrestrial mammals are a key component of tropical forest communities as indicators of ecosystem health and providers of important ecosystem services. However, there is little quantitative information about how they change with local, regional and global threats. In this paper, the first standardized pantropical forest terrestrial mammal community study, we examine several aspects of terrestrial mammal species and community diversity (species richness, species diversity, evenness, dominance, functional diversity and community structure) at seven sites around the globe using a single standardized camera trapping methodology approach. The sites-located in Uganda, Tanzania, Indonesia, Lao PDR, Suriname, Brazil and Costa Rica-are surrounded by different landscape configurations, from continuous forests to highly fragmented forests. We obtained more than 51 000 images and detected 105 species of mammals with a total sampling effort of 12 687 camera trap days. We find that mammal communities from highly fragmented sites have lower species richness, species diversity, functional diversity and higher dominance when compared with sites in partially fragmented and continuous forest. We emphasize the importance of standardized camera trapping approaches for obtaining baselines for monitoring forest mammal communities so as to adequately understand the effect of global, regional and local threats and appropriately inform conservation actions.

  5. Sediment storage dam: A structural gully erosion control and sediment trapping measure, northern Ethiopia

    Science.gov (United States)

    Mekonnen, Mulatie; Keesstra, Saskia; Baartman, Jantiene; Ritsema, Coen

    2014-05-01

    Gully erosion is a prime problem in Ethiopia. This study assessed the severity of gully erosion and the role of sediment storage dams (SSD) in restoring gullies and preventing further gully development, its sediment trapping efficacy (STE) and its capacity in converting degraded gully lands to productive land. On average 2.5 m deep, 6.6 m wide and 28.3 m long gullies were formed in Minizr watershed, northwest Ethiopia, in 2013. Concentrated surface runoff, traditional ditches, graded terraces without suitable water ways and road construction are the main causes of such serious gully erosion. Over grazing, tunnel flow and lack of proper immediate gully treatment actions after gully initiation are found to be additional causes of the problem. Gully erosion was also found as the major source of sediment for downstream rivers and water reservoirs. The annual volume of soil eroded from only four gullies was 1941.3 m3. To control gully erosion, SSDs were found to be important physical structures, which can trap significant amount of sediment within gullies and they can convert unproductive gully land to productive agricultural land for fruit and crop production. Eight SSDs trapped about 44*103 m3 of sediment within 2 to 8 years. Two representative SSDs constructed using gabion and stone were tested for their STE. Results showed that their efficacy was 74.1% and 66.4% for the gabion and stone SSDs, respectively. Six of the older SSDs were already full of sediment and created 0.75 ha of productive land within 2 to 8 years. SSDs best fits to treat large size and deep gullies where other gully control measures, check dams, could not function well. To prevent gully formation, controlling its causes that is avoiding traditional ditches, practicing grassed water ways to safely remove runoff water from graded terraces, integrated watershed and road side management practices are important solutions. KEY WORDS: Sediment storage dam, gully erosion, sediment trapping efficacy

  6. Spectroscopy of Deep Traps in Cu2S-CdS Junction Structures

    Directory of Open Access Journals (Sweden)

    Eugenijus Gaubas

    2012-12-01

    Full Text Available Cu2S-CdS junctions of the polycrystalline material layers have been examined by combining the capacitance deep level transient spectroscopy technique together with white LED light additional illumination (C-DLTS-WL and the photo-ionization spectroscopy (PIS implemented by the photocurrent probing. Three types of junction structures, separated by using the barrier capacitance characteristics of the junctions and correlated with XRD distinguished precipitates of the polycrystalline layers, exhibit different deep trap spectra within CdS substrates.

  7. Escherichia coli and Candida albicans induced macrophage extracellular trap-like structures with limited microbicidal activity.

    Science.gov (United States)

    Liu, Pan; Wu, Xiuping; Liao, Chengshui; Liu, Xiaolei; Du, Jing; Shi, Haining; Wang, Xuelin; Bai, Xue; Peng, Peng; Yu, Lu; Wang, Feng; Zhao, Ying; Liu, Mingyuan

    2014-01-01

    The formation of extracellular traps (ETs) has recently been recognized as a novel defense mechanism in several types of innate immune cells. It has been suggested that these structures are toxic to microbes and contribute significantly to killing several pathogens. However, the role of ETs formed by macrophages (METs) in defense against microbes remains little known. In this study, we demonstrated that a subset of murine J774A.1 macrophage cell line (8% to 17%) and peritoneal macrophages (8.5% to 15%) form METs-like structures (METs-LS) in response to Escherichia coli and Candida albicans challenge. We found only a portion of murine METs-LS, which are released by dying macrophages, showed detectable killing effects on trapped E. coli but not C. albicans. Fluorescence and scanning electron microscopy analyses revealed that, in vitro, both microorganisms were entrapped in J774A.1 METs-LS composed of DNA and microbicidal proteins such as histone, myeloperoxidase and lysozyme. DNA components of both nucleus and mitochondrion origins were detectable in these structures. Additionally, METs-LS formation occurred independently of ROS produced by NADPH oxidase, and this process did not result in cell lysis. In summary, our results emphasized that microbes induced METs-LS in murine macrophage cells and that the microbicidal activity of these METs-LS differs greatly. We propose the function of METs-LS is to contain invading microbes at the infection site, thereby preventing the systemic diffusion of them, rather than significantly killing them.

  8. The Galeta Oil Spill. II. Unexpected Persistence of Oil Trapped in Mangrove Sediments

    Science.gov (United States)

    Burns, K. A.; Garrity, S. D.; Jorissen, D.; MacPherson, J.; Stoelting, M.; Tierney, J.; Yelle-Simmons, L.

    1994-04-01

    Sediment chemistry studies, undertaken as part of the long-term assessment of the Bahía las Minas (Panamá) oil spill, showed the unexpected persistence of the full range of aromatic hydrocarbon residues of the spilled crude oil in anoxic muds of coastal mangroves. Mangrove muds served as long-term reservoirs for chronic contamination of contiguous coastal communities for over 5 years. One result of the repeated history of oil pollution incidents along this coast was an increased proportion of dead mangrove ( Rhizophora mangle) roots in sediment cores which was related to contaminant loading and was detectable for at least 20 years after major oil spills. We suggest that this is the minimum time-scale that is to be expected for the loss of toxicity of oil trapped in muddy coastal habitats impacted by catastrophic oil spills.

  9. Semiconductor heterostructures and optimization of light-trapping structures for efficient thin-film solar cells

    International Nuclear Information System (INIS)

    McPheeters, Claiborne O; Yu, Edward T; Hu, Dongzhi; Schaadt, Daniel M

    2012-01-01

    Sub-wavelength photonic structures and nanoscale materials have the potential to greatly improve the efficiencies of solar cells by enabling maximum absorption of sunlight. Semiconductor heterostructures provide versatile opportunities for improving absorption of infrared radiation in photovoltaic devices, which accounts for half of the power in the solar spectrum. These ideas can be combined in quantum-well solar cells and related structures in which sub-wavelength metal and dielectric scattering elements are integrated for light trapping. Measurements and simulations of GaAs solar cells with less than one micron of active material demonstrate the benefits of incorporating In(Ga)As quantum-wells and quantum-dots to improve their performance. Simulations that incorporate a realistic model of absorption in quantum-wells show that the use of broadband photonic structures with such devices can substantially improve the benefit of incorporating heterostructures, enabling meaningful improvements in their performance

  10. Cryogenic surface ion traps

    International Nuclear Information System (INIS)

    Niedermayr, M.

    2015-01-01

    Microfabricated surface traps are a promising architecture to realize a scalable quantum computer based on trapped ions. In principle, hundreds or thousands of surface traps can be located on a single substrate in order to provide large arrays of interacting ions. To this end, trap designs and fabrication methods are required that provide scalable, stable and reproducible ion traps. This work presents a novel surface-trap design developed for cryogenic applications. Intrinsic silicon is used as the substrate material of the traps. The well-developed microfabrication and structuring methods of silicon are utilized to create simple and reproducible traps. The traps were tested and characterized in a cryogenic setup. Ions could be trapped and their life time and motional heating were investigated. Long ion lifetimes of several hours were observed and the measured heating rates were reproducibly low at around 1 phonon per second at a trap frequency of 1 MHz. (author) [de

  11. Multiple-Trapping Model for the Charge Recombination Dynamics in Mesoporous-Structured Perovskite Solar Cells.

    Science.gov (United States)

    Wang, Hao-Yi; Wang, Yi; Hao, Ming-Yang; Qin, Yujun; Fu, Li-Min; Guo, Zhi-Xin; Ai, Xi-Cheng; Zhang, Jian-Ping

    2017-12-22

    The photovoltaic performance of organic-inorganic hybrid perovskite solar cells has reached a bottleneck after rapid development in last few years. Further breakthrough in this field requires deeper understanding of the underlying mechanism of the photoelectric conversion process in the device, especially the dynamics of charge-carrier recombination. Originating from dye-sensitized solar cells (DSSCs), mesoporous-structured perovskite solar cells (MPSCs) have shown many similarities to DSSCs with respect to their photoelectric dynamics. Herein, by applying the multiple-trapping model of the charge-recombination dynamic process for DSSCs in MPSCs, with rational modification, a novel physical model is proposed to describe the dynamics of charge recombination in MPSCs that exhibits good agreement with experimental data. Accordingly, the perovskite- and TiO 2 -dominating charge-recombination processes are assigned and their relationships with the trap-state distribution are also discussed. An optimal balance between these two dynamic processes is required to improve the performance of mesoporous-structured perovskite devices. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Mercury nano-trap for effective and efficient removal of mercury(II) from aqueous solution

    Science.gov (United States)

    Li, Baiyan; Zhang, Yiming; Ma, Dingxuan; Shi, Zhan; Ma, Shengqian

    2014-11-01

    Highly effective and highly efficient decontamination of mercury from aqueous media remains a serious task for public health and ecosystem protection. Here we report that this task can be addressed by creating a mercury ‘nano-trap’ as illustrated by functionalizing a high surface area and robust porous organic polymer with a high density of strong mercury chelating groups. The resultant porous organic polymer-based mercury ‘nano-trap’ exhibits a record-high saturation mercury uptake capacity of over 1,000 mg g-1, and can effectively reduce the mercury(II) concentration from 10 p.p.m. to the extremely low level of smaller than 0.4 p.p.b. well below the acceptable limits in drinking water standards (2 p.p.b.), and can also efficiently remove >99.9% mercury(II) within a few minutes. Our work therefore presents a new benchmark for mercury adsorbent materials and provides a new perspective for removing mercury(II) and also other heavy metal ions from contaminated water for environmental remediation.

  13. Energy Trapping Characteristics of Bismuth Layer Structured Compound CaBi4Ti4O15

    Science.gov (United States)

    Kimura, Masahiko; Sawada, Takuya; Ando, Akira; Sakabe, Yukio

    1999-09-01

    Piezoelectric characteristics of bismuth layer structured compound CaBi4Ti4O15 ceramics were studied in terms of the energy trapping phenomenon of the second harmonic thickness extensional (TE2) vibration mode. An electrode-buried-type resonator was prepared by the co-firing technique to generate the TE2 mode, and frequency-lowering-type energy trapping was realized. Favorable resonant characteristics were obtained for piezoelectric filter and oscillator applications with narrow frequency tolerances, which require a small electromechanical coupling coefficient and a high mechanical quality factor. The electromechanical coupling coefficient for the TE2 vibration mode of the resonator was 13.9% and the mechanical quality factor Qm was 2560. The temperature coefficient of the resonance frequency was adequate for the applications. The microstructure of CaBi4Ti4O15 ceramic was also investigated. Marked shape anisotropy of the grain was observed; however, preferential grain orientation was not recognized when the ceramic was prepared by the ordinary firing process.

  14. Escherichia coli and Candida albicans induced macrophage extracellular trap-like structures with limited microbicidal activity.

    Directory of Open Access Journals (Sweden)

    Pan Liu

    Full Text Available The formation of extracellular traps (ETs has recently been recognized as a novel defense mechanism in several types of innate immune cells. It has been suggested that these structures are toxic to microbes and contribute significantly to killing several pathogens. However, the role of ETs formed by macrophages (METs in defense against microbes remains little known. In this study, we demonstrated that a subset of murine J774A.1 macrophage cell line (8% to 17% and peritoneal macrophages (8.5% to 15% form METs-like structures (METs-LS in response to Escherichia coli and Candida albicans challenge. We found only a portion of murine METs-LS, which are released by dying macrophages, showed detectable killing effects on trapped E. coli but not C. albicans. Fluorescence and scanning electron microscopy analyses revealed that, in vitro, both microorganisms were entrapped in J774A.1 METs-LS composed of DNA and microbicidal proteins such as histone, myeloperoxidase and lysozyme. DNA components of both nucleus and mitochondrion origins were detectable in these structures. Additionally, METs-LS formation occurred independently of ROS produced by NADPH oxidase, and this process did not result in cell lysis. In summary, our results emphasized that microbes induced METs-LS in murine macrophage cells and that the microbicidal activity of these METs-LS differs greatly. We propose the function of METs-LS is to contain invading microbes at the infection site, thereby preventing the systemic diffusion of them, rather than significantly killing them.

  15. Photonic Structures for Light Trapping in Thin Film Silicon Solar Cells: Design and Experiment

    Directory of Open Access Journals (Sweden)

    Yi Ding

    2017-12-01

    Full Text Available One of the foremost challenges in designing thin-film silicon solar cells (TFSC is devising efficient light-trapping schemes due to the short optical path length imposed by the thin absorber thickness. The strategy relies on a combination of a high-performance back reflector and an optimized texture surface, which are commonly used to reflect and scatter light effectively within the absorption layer, respectively. In this paper, highly promising light-trapping structures based on a photonic crystal (PC for TFSCs were investigated via simulation and experiment. Firstly, a highly-reflective one-dimensional photonic crystal (1D-PC was designed and fabricated. Then, two types of 1D-PC-based back reflectors (BRs were proposed: Flat 1D-PC with random-textured aluminum-doped zinc oxide (AZO or random-textured 1D-PC with AZO. These two newly-designed BRs demonstrated not only high reflectivity and sufficient conductivity, but also a strong light scattering property, which made them efficient candidates as the electrical contact and back reflector since the intrinsic losses due to the surface plasmon modes of the rough metal BRs can be avoided. Secondly, conical two-dimensional photonic crystal (2D-PC-based BRs were investigated and optimized for amorphous a-SiGe:H solar cells. The maximal absorption value can be obtained with an aspect ratio of 1/2 and a period of 0.75 µm. To improve the full-spectral optical properties of solar cells, a periodically-modulated PC back reflector was proposed and experimentally demonstrated in the a-SiGe:H solar cell. This periodically-modulated PC back reflector, also called the quasi-crystal structure (QCS, consists of a large periodic conical PC and a randomly-textured Ag layer with a feature size of 500–1000 nm. The large periodic conical PC enables conformal growth of the layer, while the small feature size of Ag can further enhance the light scattering. In summary, a comprehensive study of the design, simulation

  16. New aspects on the structure of neutrophil extracellular traps from chronic obstructive pulmonary disease and in vitro generation.

    Directory of Open Access Journals (Sweden)

    Astrid Obermayer

    Full Text Available Polymorphonuclear neutrophils have in recent years attracted new attention due to their ability to release neutrophil extracellular traps (NETs. These web-like extracellular structures deriving from nuclear chromatin have been depicted in ambiguous roles between antimicrobial defence and host tissue damage. NETs consist of DNA strands of varying thickness and are decorated with microbicidal and cytotoxic proteins. Their principal structure has in recent years been characterised at molecular and ultrastructural levels but many features that are of direct relevance to cytotoxicity are still incompletely understood. These include the extent of chromatin decondensation during NET formation and the relative amounts and spatial distribution of the microbicidal components within the NET. In the present work, we analyse the structure of NETs found in induced sputum of patients with acutely exacerbated chronic obstructive pulmonary disease (COPD using confocal laser microscopy and electron microscopy. In vitro induced NETs from human neutrophils serve for purposes of comparison and extended analysis of NET structure. Results demonstrate that COPD sputa are characterised by the pronounced presence of NETs and NETotic neutrophils. We provide new evidence that chromatin decondensation during NETosis is most extensive and generates substantial amounts of double-helix DNA in 'beads-on-a-string' conformation. New information is also presented on the abundance and location of neutrophil elastase (NE and citrullinated histone H3 (citH3. NE occurs in high densities in nearly all non-fibrous constituents of the NETs while citH3 is much less abundant. We conclude from the results that (i NETosis is an integral part of COPD pathology; this is relevant to all future research on the etiology and therapy of the disease; and that (ii release of 'beads-on-a-string' DNA studded with non-citrullinated histones is a common feature of in vivo NETosis; this is of relevance to

  17. The insect-trapping rim of Nepenthes pitchers: surface structure and function.

    Science.gov (United States)

    Bauer, Ulrike; Federle, Walter

    2009-11-01

    Carnivorous pitcher plants of the genus Nepenthes capture prey with a pitfall trap that relies on a micro-structured, slippery surface. The upper pitcher rim (peristome) is fully wettable and causes insects to slip by aquaplaning on a thin water film. The high wettability of the peristome is probably achieved by a combination of hydrophilic surface chemistry, surface roughness and the presence of hygroscopic nectar. Insect foot attachment could be prevented by the delayed drainage of the thin water film between the adhesive pad and the surface. Drainage should be faster for insects with a hairy adhesive system; however, they slip equally on the wet peristome. Therefore the stability of the water film against dewetting appears to be the key factor for aquaplaning. New experimental techniques may help to clarify the detailed function of the pitcher plant peristome and to explore its potential for biomimetic applications.

  18. Experimental and theoretical study of dielectrophoretic particle trapping in arrays of insulating structures: Effect of particle size and shape.

    Science.gov (United States)

    Saucedo-Espinosa, Mario A; Lapizco-Encinas, Blanca H

    2015-05-01

    Insulator-based dielectrophoresis (iDEP) employs insulating structures embedded in a microchannel to produce electric field gradients. This contribution presents a detailed analysis of the regions within an iDEP system where particles are likely to be retained due to dielectrophoretic trapping in a microchannel with an array of cylindrical insulating structures. The effects of particle size and shape on dielectrophoretic trapping were analyzed by employing 1 and 2 μm polystyrene particles and Escherichia coli cells. This research aims to study the mechanism behind dielectrophoretic trapping and develop a deeper understanding of iDEP systems. Mathematical modeling with COMSOL Multiphysics was employed to assess electrokinetic and dielectrophoretic particle velocities. Experiments were carried out to determine the location of dielectrophoretic barriers that block particle motion within an iDEP microchannel; this supported the estimation of a correction factor to match experiments and simulations. Particle velocities were predicted with the model, demonstrating how the different forces acting on the particles are in equilibrium when particle trapping occurs. The results showed that particle size and shape have a significant effect on the magnitude, location, and shape of the regions of dielectrophoretic trapping of particles, which are defined by DEP isovelocity lines and EK isovelocity lines. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Structure and dynamics of highly charged heavy ions studied with the electron beam ion trap in Tokyo

    International Nuclear Information System (INIS)

    Nakamura, Nobuyuki; Hu, Zhimin; Watanabe, Hirofumi; Li, Yueming; Kato, Daiji; Currell, Fred J.; Tong Xiaomin; Watanabe, Tsutomu; Ohtani, Shunsuke

    2011-01-01

    In this paper, we present the structure and the dynamics of highly charged heavy ions studied through dielectronic recombination (DR) observations performed with the Tokyo electron beam ion trap. By measuring the energy dependence of the ion abundance ratio in the trap at equilibrium, we have observed DR processes for open shell systems very clearly. Remarkable relativistic effects due to the generalized Breit interaction have been clearly shown in DR for highly charged heavy ions. We also present the first result for the coincidence measurement of two photons emitted from a single DR event.

  20. Interface traps contribution on transport mechanisms under illumination in metal-oxide-semiconductor structures based on silicon nanocrystals

    Science.gov (United States)

    Chatbouri, S.; Troudi, M.; Kalboussi, A.; Souifi, A.

    2018-02-01

    The transport phenomena in metal-oxide-semiconductor (MOS) structures having silicon nanocrystals (Si-NCs) inside the dielectric layer have been investigated, in dark condition and under visible illumination. At first, using deep-level transient spectroscopy (DLTS), we find the presence of series electron traps having very close energy levels (comprised between 0.28 and 0.45 eV) for ours devices (with/without Si-NCs). And a single peak appears at low temperature only for MOS with Si-NCs related to Si-NCs DLTS response. In dark condition, the conduction mechanism is dominated by the thermionic fast emission/capture of charge carriers from the highly doped polysilicon layer to Si-substrate through interface trap states for MOS without Si-NCs. The tunneling of charge carriers from highly poly-Si to Si substrate trough the trapping/detrapping mechanism in the Si-NCs, at low temperature, contributed to the conduction mechanism for MOS with Si-NCs. The light effect on transport mechanisms has been investigated using current-voltage ( I- V), and high frequency capacitance-voltage ( C- V) methods. We have been marked the photoactive trap effect in inversion zone at room temperature in I- V characteristics, which confirm the contribution of photo-generated charge on the transport mechanisms from highly poly-Si to Si substrate trough the photo-trapping/detrapping mechanism in the Si-NCs and interfaces traps levels. These results have been confirmed by an increasing about 10 pF in capacity's values for the C- V characteristics of MOS with Si-NCs, in the inversion region for inverse high voltage applied under photoexcitation at low temperature. These results are helpful to understand the principle of charge transport in dark condition and under illumination, of MOS structures having Si-NCs in the SiO x = 1.5 oxide matrix.

  1. Structural Properties of MHC Class II Ligands, Implications for the Prediction of MHC Class II Epitopes

    DEFF Research Database (Denmark)

    Jørgensen, Kasper Winther; Buus, Søren; Nielsen, Morten

    2010-01-01

    Major Histocompatibility class II (MHC-II) molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Prediction of MHC class II ligands is complicated by the open binding cleft of the MHC class II molecule...... properties of MHC class II ligands. Here, we perform one such large-scale analysis. A large set of SYFPEITHI MHC class II ligands covering more than 20 different HLA-DR molecules was analyzed in terms of their secondary structure and surface exposure characteristics in the context of the native structure...... of the corresponding source protein. We demonstrated that MHC class II ligands are significantly more exposed and have significantly more coil content than other peptides in the same protein with similar predicted binding affinity. We next exploited this observation to derive an improved prediction method for MHC...

  2. Earthworm coelomocyte extracellular traps: structural and functional similarities with neutrophil NETs.

    Science.gov (United States)

    Homa, Joanna

    2018-03-01

    Invertebrate immunity is associated with natural mechanisms that include cellular and humoral elements, similar to those that play a role in vertebrate innate immune responses. Formation of extracellular traps (ETs) is a newly discovered mechanism to combat pathogens, operating not only in vertebrate leucocytes but also in invertebrate immune cells. The ET components include extracellular DNA (exDNA), antimicrobial proteins and histones. Formation of mammalian ETs depends on enzymes such as neutrophil elastase, myeloperoxidase, the citrullination of histones and protease activity. It was confirmed that coelomocytes-immunocompetent cells of the earthworm Eisenia andrei-are also able to release ETs in a protease-dependent manner, dependent or independent of the formation of reactive oxygen species and rearrangement of the cell cytoskeleton. Similar to vertebrate leukocytes (e.g., neutrophil), coelomocytes are responsible for many immune functions like phagocytosis, cytotoxicity and secretion of humoral factors. ETs formed by coelomocyte analogues to neutrophil ETs consist of exDNA, histone H3 and attached to these structures proteins, e.g., heat shock proteins HSP27. The latter fact confirms that mechanisms of ET release are conserved in evolution. The study on Annelida adds this animal group to the list of invertebrates capable of ET release, but most importantly provides insides into innate mechanisms of ET formation in lower animal taxa.

  3. Structured inquiry-based learning: Drosophila GAL4 enhancer trap characterization in an undergraduate laboratory course.

    Directory of Open Access Journals (Sweden)

    Christopher R Dunne

    2014-12-01

    Full Text Available We have developed and tested two linked but separable structured inquiry exercises using a set of Drosophila melanogaster GAL4 enhancer trap strains for an upper-level undergraduate laboratory methods course at Bucknell University. In the first, students learn to perform inverse PCR to identify the genomic location of the GAL4 insertion, using FlyBase to identify flanking sequences and the primary literature to synthesize current knowledge regarding the nearest gene. In the second, we cross each GAL4 strain to a UAS-CD8-GFP reporter strain, and students perform whole mount CNS dissection, immunohistochemistry, confocal imaging, and analysis of developmental expression patterns. We have found these exercises to be very effective in teaching the uses and limitations of PCR and antibody-based techniques as well as critical reading of the primary literature and scientific writing. Students appreciate the opportunity to apply what they learn by generating novel data of use to the wider research community.

  4. Structured Inquiry-Based Learning: Drosophila GAL4 Enhancer Trap Characterization in an Undergraduate Laboratory Course

    Science.gov (United States)

    Dunne, Christopher R.; Cillo, Anthony R.; Glick, Danielle R.; John, Katherine; Johnson, Cody; Kanwal, Jaspinder; Malik, Brian T.; Mammano, Kristina; Petrovic, Stefan; Pfister, William; Rascoe, Alexander S.; Schrom, Diane; Shapiro, Scott; Simkins, Jeffrey W.; Strauss, David; Talai, Rene; Tomtishen, John P.; Vargas, Josephine; Veloz, Tony; Vogler, Thomas O.; Clenshaw, Michael E.; Gordon-Hamm, Devin T.; Lee, Kathryn L.; Marin, Elizabeth C.

    2014-01-01

    We have developed and tested two linked but separable structured inquiry exercises using a set of Drosophila melanogaster GAL4 enhancer trap strains for an upper-level undergraduate laboratory methods course at Bucknell University. In the first, students learn to perform inverse PCR to identify the genomic location of the GAL4 insertion, using FlyBase to identify flanking sequences and the primary literature to synthesize current knowledge regarding the nearest gene. In the second, we cross each GAL4 strain to a UAS-CD8-GFP reporter strain, and students perform whole mount CNS dissection, immunohistochemistry, confocal imaging, and analysis of developmental expression patterns. We have found these exercises to be very effective in teaching the uses and limitations of PCR and antibody-based techniques as well as critical reading of the primary literature and scientific writing. Students appreciate the opportunity to apply what they learn by generating novel data of use to the wider research community. PMID:25549104

  5. Optimizing the structure of Tetracyanoplatinate(II)

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non-relativistic ca...

  6. Structural properties of MHC class II ligands, implications for the prediction of MHC class II epitopes.

    Directory of Open Access Journals (Sweden)

    Kasper Winther Jørgensen

    2010-12-01

    Full Text Available Major Histocompatibility class II (MHC-II molecules sample peptides from the extracellular space allowing the immune system to detect the presence of foreign microbes from this compartment. Prediction of MHC class II ligands is complicated by the open binding cleft of the MHC class II molecule, allowing binding of peptides extending out of the binding groove. Furthermore, only a few HLA-DR alleles have been characterized with a sufficient number of peptides (100-200 peptides per allele to derive accurate description of their binding motif. Little work has been performed characterizing structural properties of MHC class II ligands. Here, we perform one such large-scale analysis. A large set of SYFPEITHI MHC class II ligands covering more than 20 different HLA-DR molecules was analyzed in terms of their secondary structure and surface exposure characteristics in the context of the native structure of the corresponding source protein. We demonstrated that MHC class II ligands are significantly more exposed and have significantly more coil content than other peptides in the same protein with similar predicted binding affinity. We next exploited this observation to derive an improved prediction method for MHC class II ligands by integrating prediction of MHC- peptide binding with prediction of surface exposure and protein secondary structure. This combined prediction method was shown to significantly outperform the state-of-the-art MHC class II peptide binding prediction method when used to identify MHC class II ligands. We also tried to integrate N- and O-glycosylation in our prediction methods but this additional information was found not to improve prediction performance. In summary, these findings strongly suggest that local structural properties influence antigen processing and/or the accessibility of peptides to the MHC class II molecule.

  7. TEXTILE STRUCTURES FOR AERONAUTICS (PART II

    Directory of Open Access Journals (Sweden)

    SOLER Miquel

    2014-05-01

    Full Text Available Three-dimensional (3D textile structures with better delamination resistance and damage impact tolerance to be applied in composites for structural components is one of the main goals of the aeronautical industry. Textile Research Centre in Canet de Mar has been working since 2008 in this field. Our staff has been designing, developing and producing different textile structures using different production methods and machinery to improve three-dimensional textile structures as fiber reinforcement for composites. This paper describes different tests done in our textile labs from unidirectional structures to woven, knitted or braided 3 D textile structures. Advantages and disadvantages of each textile structure are summarized. The second part of this paper deals with our know-how in the manufacturing and assessing of three-dimensional textile structures during this last five years in the field of textile structures for composites but also in the development of structures for other applications. In the field of composites for aeronautic sector we have developed textile structures using the main methods of textile production, that is to say, weaving, warp knitting, weft knitting and braiding. Comparing the advantages and disadvantages it could be said that braided fabrics, with a structure in the three space axes are the most suitable for fittings and frames.

  8. Syntheses, structures and properties of two dinuclear mercury(II ...

    Indian Academy of Sciences (India)

    Syntheses, structures and properties of two dinuclear mercury(II) iodide compounds containing tetradentate tripodal amine/pentadentate. N-donor Schiff base: Control of molecular and crystalline architectures by varying ligand matrices. SUBHASIS ROYa, SOUMI CHATTOPADHYAYa, SOMNATH CHOUBEYa,. KISHALAY ...

  9. Composite Structure Monitoring using Direct Write Sensors, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This NASA SBIR Phase II project seeks to develop and demonstrate a suite of sensor products to monitor the health of composite structures. Sensors will be made using...

  10. Shape Memory Alloy-Based Periodic Cellular Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR Phase II effort will continue to develop and demonstrate an innovative shape memory alloy (SMA) periodic cellular structural technology. Periodic cellular...

  11. Structural Composites with Intrinsic Multifunctionality, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Development of multifunctional, structural materials for applications in terrestrial and space-based platforms is proposed. The principle innovation is the...

  12. NONA Cure of Prepreg Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — CRG's no-oven, no-autoclave (NONA) cure of OoA or autoclave prepreg materials allows the manufacture of large composite structures without the expensive and...

  13. Vision feedback driven automated assembly of photopolymerized structures by parallel optical trapping and manipulation

    DEFF Research Database (Denmark)

    Dam, Jeppe Seidelin; Perch-Nielsen, Ivan Ryberg; Rodrigo, Peter John

    2007-01-01

    We demonstrate how optical trapping and manipulation can be used to assemble microstructures. The microstructures we show being automatically recognized and manipulated are produced using the two-photon polymerization (2PP) technique with submicron resolution. In this work, we show identical shape...

  14. Noise-to-signal transition of a Brownian particle in the cubic potential: II. optical trapping geometry

    Czech Academy of Sciences Publication Activity Database

    Zemánek, Pavel; Šiler, Martin; Brzobohatý, Oto; Jákl, Petr; Filip, R.

    2016-01-01

    Roč. 18, č. 6 (2016), 065402:1-10 ISSN 2040-8978 R&D Projects: GA ČR GB14-36681G Institutional support: RVO:68081731 Keywords : optically trapped particles * Brownian motion * optomechanics Subject RIV: BH - Optics, Masers, Lasers Impact factor: 1.741, year: 2016

  15. Structural basis for hyperactivity of cN-II mutants

    Czech Academy of Sciences Publication Activity Database

    Hnízda, Aleš; Škerlová, Jana; Šinalová, Martina; Pachl, Petr; Man, Petr; Novák, Petr; Fábry, Milan; Řezáčová, Pavlína; Veverka, Václav

    2015-01-01

    Roč. 22, č. 1 (2015), s. 4 ISSN 1211-5894. [Discussions in Structural Molecular Biology. Annual Meeting of the Czech Society for Structural Biology /13./. 19.03.2015-21.03.2015, Nové Hrady] Institutional support: RVO:61388963 ; RVO:68378050 ; RVO:61388971 Keywords : cN-II mutants * enzyme hyperactivity Subject RIV: CE - Biochemistry

  16. DNA structure in human RNA polymerase II promoters

    DEFF Research Database (Denmark)

    Pedersen, Anders Gorm; Baldi, Pierre; Chauvin, Yves

    1998-01-01

    The fact that DNA three-dimensional structure is important for transcriptional regulation begs the question of whether eukaryotic promoters contain general structural features independently of what genes they control. We present an analysis of a large set of human RNA polymerase II promoters...

  17. 2.4 Å resolution crystal structure of human TRAP1 NM , the Hsp90 paralog in the mitochondrial matrix

    Energy Technology Data Exchange (ETDEWEB)

    Sung, Nuri; Lee, Jungsoon; Kim, Ji-Hyun; Chang, Changsoo; Tsai, Francis T. F.; Lee, Sukyeong

    2016-07-13

    TRAP1 is an organelle-specific Hsp90 paralog that is essential for neoplastic growth. As a member of the Hsp90 family, TRAP1 is presumed to be a general chaperone facilitating the late-stage folding of Hsp90 client proteins in the mitochondrial matrix. Interestingly, TRAP1 cannot replace cytosolic Hsp90 in protein folding, and none of the known Hsp90 co-chaperones are found in mitochondria. Thus, the three-dimensional structure of TRAP1 must feature regulatory elements that are essential to the ATPase activity and chaperone function of TRAP1. Here, the crystal structure of a human TRAP1NMdimer is presented, featuring an intact N-domain and M-domain structure, bound to adenosine 5'-β,γ-imidotriphosphate (ADPNP). The crystal structure together with epitope-mapping results shows that the TRAP1 M-domain loop 1 contacts the neighboring subunit and forms a previously unobserved third dimer interface that mediates the specific interaction with mitochondrial Hsp70.

  18. Structure and ligand selection of hemoglobin II from Lucina pectinata.

    Science.gov (United States)

    Gavira, José A; Camara-Artigas, Ana; De Jesús-Bonilla, Walleska; López-Garriga, Juan; Lewis, Ariel; Pietri, Ruth; Yeh, Syun-Ru; Cadilla, Carmen L; García-Ruiz, Juan Manuel

    2008-04-04

    Lucina pectinata ctenidia harbor three heme proteins: sulfide-reactive hemoglobin I (HbI(Lp)) and the oxygen transporting hemoglobins II and III (HbII(Lp) and HbIII(Lp)) that remain unaffected by the presence of H(2)S. The mechanisms used by these three proteins for their function, including ligand control, remain unknown. The crystal structure of oxygen-bound HbII(Lp) shows a dimeric oxyHbII(Lp) where oxygen is tightly anchored to the heme through hydrogen bonds with Tyr(30)(B10) and Gln(65)(E7). The heme group is buried farther within HbII(Lp) than in HbI(Lp). The proximal His(97)(F8) is hydrogen bonded to a water molecule, which interacts electrostatically with a propionate group, resulting in a Fe-His vibration at 211 cm(-1). The combined effects of the HbII(Lp) small heme pocket, the hydrogen bonding network, the His(97) trans-effect, and the orientation of the oxygen molecule confer stability to the oxy-HbII(Lp) complex. Oxidation of HbI(Lp) Phe(B10) --> Tyr and HbII(Lp) only occurs when the pH is decreased from pH 7.5 to 5.0. Structural and resonance Raman spectroscopy studies suggest that HbII(Lp) oxygen binding and transport to the host bacteria may be regulated by the dynamic displacements of the Gln(65)(E7) and Tyr(30)(B10) pair toward the heme to protect it from changes in the heme oxidation state from Fe(II) to Fe(III).

  19. Towards hybrid quantum systems: Trapping a single atom near a nanoscale solid-state structure

    Directory of Open Access Journals (Sweden)

    Tiecke T.G.

    2013-08-01

    Full Text Available We describe and demonstrate a method to deterministically trap single atoms near nanoscale solid-state objects. The trap is formed by the interference of an optical tweezer and its reflection from the nano object, creating a one-dimensional optical lattice where the first lattice site is at z0 ∼ λ/4 from the surface. Using a tapered optical fiber as the nanoscopic object, we characterize the loading into different lattice sites by means of the AC-Stark shift induced by a guided fiber mode. We demonstrate a loading efficiency of 94(6% into the first lattice site, and measure the cooperativity for the emission of the atom into the guided mode of the nanofiber. We show that by tailoring the dimensions of the nanofiber the distance of the trap to the surface can be adjusted. This method is applicable to a large variety of nanostructures and represents a promising starting point for interfacing single atoms with arbitrary nanoscale solid-state systems.

  20. Elasticity of some mantle crystal structures. II.

    Science.gov (United States)

    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.

  1. Structure and reactivity of a mononuclear gold(II) complex

    Science.gov (United States)

    Preiß, Sebastian; Förster, Christoph; Otto, Sven; Bauer, Matthias; Müller, Patrick; Hinderberger, Dariush; Hashemi Haeri, Haleh; Carella, Luca; Heinze, Katja

    2017-12-01

    Mononuclear gold(II) complexes are very rare labile species. Transient gold(II) species have been suggested in homogeneous catalysis and in medical applications, but their geometric and electronic structures have remained essentially unexplored: even fundamental data, such as the ionic radius of gold(II), are unknown. Now, an unprecedentedly stable neutral gold(II) complex of a porphyrin derivative has been isolated, and its structural and spectroscopic features determined. The gold atom adopts a 2+2 coordination mode in between those of gold(III) (four-coordinate square planar) and gold(I) (two-coordinate linear), owing to a second-order Jahn-Teller distortion enabled by the relativistically lowered 6s orbital of gold. The reactivity of this gold(II) complex towards dioxygen, nitrosobenzene and acids is discussed. This study provides insight on the ionic radius of gold(II), and allows it to be placed within the homologous series of nd9 Cu/Ag/Au divalent ions and the 5d8/9/10 Pt/Au/Hg 'relativistic' triad in the periodic table.

  2. Enhanced vaccine-induced CD8+ T cell responses to malaria antigen ME-TRAP by fusion to MHC class ii invariant chain.

    Directory of Open Access Journals (Sweden)

    Alexandra J Spencer

    Full Text Available The orthodox role of the invariant chain (CD74; Ii is in antigen presentation to CD4+ T cells, but enhanced CD8+ T cells responses have been reported after vaccination with vectored viral vaccines encoding a fusion of Ii to the antigen of interest. In this study we assessed whether fusion of the malarial antigen, ME-TRAP, to Ii could increase the vaccine-induced CD8+ T cell response. Following single or heterologous prime-boost vaccination of mice with a recombinant chimpanzee adenovirus vector, ChAd63, or recombinant modified vaccinia virus Ankara (MVA, higher frequencies of antigen-specific CD4+ and CD8+ T cells were observed, with the largest increases observed following a ChAd63-MVA heterologous prime-boost regimen. Studies in non-human primates confirmed the ability of Ii-fusion to augment the T cell response, where a 4-fold increase was maintained up to 11 weeks after the MVA boost. Of the numerous different approaches explored to increase vectored vaccine induced immunogenicity over the years, fusion to the invariant chain showed a consistent enhancement in CD8+ T cell responses across different animal species and may therefore find application in the development of vaccines against human malaria and other diseases where high levels of cell-mediated immunity are required.

  3. Quadrupole Ion Traps

    Indian Academy of Sciences (India)

    electron bound to the gravitational field, the 'geonium atom'. The first atomic hyperfine structure experiment on trapped ions was performed by Dehmelt's group using the stored-ion exchange-collision technique in a Paul trap which paved the way for some of the subsequent experiment for atomic frequency. A single atom at.

  4. Molecular structure and DFT investigations on new cobalt(II ...

    Indian Academy of Sciences (India)

    Sci. Vol. 127, No. 12, December 2015, pp. 2137–2149. c Indian Academy of Sciences. DOI 10.1007/s12039-015-0976-x. Molecular structure and DFT investigations on new cobalt(II) chloride complex with superbase guanidine type ligand. SAIED M SOLIMANa,b,∗, MORSY A M ABU-YOUSSEFb,∗. , JΦRG ALBERINGc and.

  5. Zinc (II) complexes of carboxamide derivatives: Crystal structures ...

    Indian Academy of Sciences (India)

    The two complexes were characterized by physicochemical and spectroscopic tools, and by X-ray crystal structures of both ligands and the complex 1. In complex 1, zinc(II) is chelated by three ligands with a distorted octahedral geometry. The DNA-binding properties of zinc complexes 1 and 2 have been investigated by ...

  6. Synthesis, crystal structure and catecholase activity of a Ni (II ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 6. Synthesis, crystal structure and catecholase activity of a Ni(II) complex derived from a tetradentate Schiff base ligand. Pradipta Kumar Basu Merry Mitra Amrita Ghosh Latibuddin Thander Chia -Her Lin Rajarshi Ghosh. Rapid Communications Volume 126 ...

  7. Syntheses, structures and properties of two dinuclear mercury (II ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 3. Syntheses, structures and properties of two dinuclear mercury(II) iodide compounds containing tetradentate tripodal amine/pentadentate N-donor Schiff base: Control of molecular and crystalline architectures by varying ligand matrices. Subhasis Roy ...

  8. Structure and membrane organization of photosystem II in green plants

    NARCIS (Netherlands)

    Hankamer, B; Barber, J; Boekema, EJ

    1997-01-01

    Photosystem II (PSII) is the pigment protein complex embedded in the thylakoid membrane of higher plants, algae, and cyanobacteria that uses solar energy to drive the photosynthetic water-splitting reaction. This chapter reviews the primary, secondary, tertiary, and quaternary structures of PSII as

  9. Spill-point analysis and structural trapping capacity in saline aquifers using MRST-co2lab

    Science.gov (United States)

    Møll Nilsen, Halvor; Lie, Knut-Andreas; Møyner, Olav; Andersen, Odd

    2015-02-01

    Geological carbon storage represents a substantial challenge for the subsurface geosciences. Knowledge of the subsurface can be captured in a quantitative form using computational methods developed within petroleum production. However, to provide good estimates of the likely outcomes over thousands of years, traditional 3D simulation methods should be combined with other techniques developed specifically to study large-scale, long-term migration problems, e.g., in basin modeling. A number of such methods have been developed as a separate module in the open-source Matlab Reservoir Simulation Toolbox (MRST). In this paper, we present a set of tools provided by this module, consisting of geometrical and percolation type methods for computing structural traps and spill paths below a sealing caprock. Using concepts from water management, these tools can be applied on large-scale aquifer models to quickly estimate potential for structural trapping, determine spill paths from potential injection points, suggest optimal injection locations, etc. We demonstrate this by a series of examples applied on publicly available datasets. The corresponding source code is provided along with the examples.

  10. Energy Levels, wavelengths and hyperfine structure measurements of Sc II

    Science.gov (United States)

    Hala, Fnu; Nave, Gillian

    2018-01-01

    Lines of singly ionized Scandium (Sc II) along with other Iron group elements have been observed [1] in the region surrounding the massive star Eta Carinae [2,3] called the strontium filament (SrF). The last extensive analysis of Sc II was the four-decade old work of Johansson & Litzen [4], using low-resolution grating spectroscopy. To update and extend the Sc II spectra, we have made observation of Sc/Ar, Sc/Ne and Sc/Ge/Ar hollow cathode emission spectrum on the NIST high resolution FT700 UV/Vis and 2 m UV/Vis/IR Fourier transform spectrometers (FTS). More than 850 Sc II lines have been measured in the wavelength range of 187 nm to 3.2 μm. connecting a total of 152 energy levels. The present work also focuses to resolve hyperfine structure (HFS) in Sc II lines. We aim to obtain accurate transition wavelengths, improved energy levels and HFS constants of Sc II. The latest results from work in progress will be presented.Reference[1] Hartman H, Gull T, Johansson S and Smith N 2004 Astron. Astrophys. 419 215[2] Smith N, Morse J A and Gull T R 2004 Astrophys. J. 605 405[3] Davidson K and Humphreys R M 1997 Annu. Rev. Astron. Astrophys. 35[4] Johansson S and Litzén U 1980 Phys. Scr. 22 49

  11. Design of a slug trap to assess the structural integrity of the pressurizer discharge piping system

    International Nuclear Information System (INIS)

    Geraets, L.H.; Weverbergh, J.

    1994-01-01

    The loads on the PWR pressurizer discharge piping and supports, due to a discharge event, consist of two parts: a ''transient'' effect due to the discharge of the water slug, and a ''quasi-steady-state'' effect due to the steam discharge. Tests performed after the TMI-2 accident have shown that the transient loads generated from the discharge of a cold, non-flashing slug could be an order of magnitude higher than the loads from an equivalent hot slug. Those large loads were not taken into account at the design stage of the Belgian plants, which resulted in an unresolved safety issue. This paper presents the original solution that has been developed for the determination of the slug motion, together with the required accompanying hardware measures; those measures include the design and implementation of a ''slug trap'', in order to divert the water slug from the main discharge line, when the loads cannot be afforded

  12. Moessbauer spectroscopic study on valence-detrapping and trapping of mixed-valence trinuclear iron (III, III, II) fluorine-substitute benzoate complexes

    International Nuclear Information System (INIS)

    Sakai, Y.; Onaka, S.; Ogiso, R.; Takayama, T.; Takahashi, M.; Nakamoto, T.

    2012-01-01

    Four mixed-valence trinuclear iron(III, III, II) fluorine-substituted benzoate complexes were synthesized; Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 ·CH 2 Cl 2 (1), Fe 3 O(C 6 F 5 COO) 6 (C 5 H 5 N) 3 (2), Fe 3 O(2H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (3), and Fe 3 O(4H-C 6 F 4 COO) 6 (C 5 H 5 N) 3 (4). By means of 57 Fe-Moessbauer spectroscopy, valence-detrapping and trapping phenomena have been investigated for the four mixed-valence complexes. The valence state of three iron ions is trapped at lower temperatures while it is fully detrapped at higher temperatures for 1. Valence detrapping is not observed for 2, 3, and 4 even at room temperature, although Moessbauer spectra for 3 and 4 show a complicated temperature dependence. (author)

  13. Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages. Final Report. Volume II, Sentence Structure.

    Science.gov (United States)

    Longacre, Robert E.

    Volume II of "Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages" begins with an explanation of certain assumptions and postulates regarding sentence structure. A detailed treatment of systems of sentence structure and the parameters of such systems follows. Data in the various indigenous languages are…

  14. Integration of single oocyte trapping, in vitro fertilization and embryo culture in a microwell-structured microfluidic device.

    Science.gov (United States)

    Han, Chao; Zhang, Qiufang; Ma, Rui; Xie, Lan; Qiu, Tian; Wang, Lei; Mitchelson, Keith; Wang, Jundong; Huang, Guoliang; Qiao, Jie; Cheng, Jing

    2010-11-07

    In vitro fertilization (IVF) therapy is an important treatment for human infertility. However, the methods for clinical IVF have only changed slightly over decades: culture medium is held in oil-covered drops in Petri dishes and manipulation occurs by manual pipetting. Here we report a novel microwell-structured microfluidic device that integrates single oocyte trapping, fertilization and subsequent embryo culture. A microwell array was used to capture and hold individual oocytes during the flow-through process of oocyte and sperm loading, medium substitution and debris cleaning. Different microwell depths were compared by computational modeling and flow washing experiments for their effectiveness in oocyte trapping and debris removal. Fertilization was achieved in the microfluidic devices with similar fertilization rates to standard oil-covered drops in Petri dishes. Embryos could be cultured to blastocyst stages in our devices with developmental status individually monitored and tracked. The results suggest that the microfluidic device may bring several advantages to IVF practices by simplifying oocyte handling and manipulation, allowing rapid and convenient medium changing, and enabling automated tracking of any single embryo development.

  15. Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2.

    Science.gov (United States)

    Corona, Teresa; Padamati, Sandeep K; Acuña-Parés, Ferran; Duboc, Carole; Browne, Wesley R; Company, Anna

    2017-08-22

    The formation and spectroscopic characterization of a superoxido cobalt(iii) and a peroxido dicobalt(iii) species formed in the temperature dependent reversible reaction of a cobalt(ii) precursor with O 2 is described. The electronic nature of each species is explored in their reactivity with organic substrates.

  16. Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from Co-II and O-2

    NARCIS (Netherlands)

    Corona, Teresa; Padamati, Sandeep K.; Acuna-Pares, Ferran; Duboc, Carole; Browne, Wesley R.; Company, Anna

    2017-01-01

    The formation and spectroscopic characterization of a superoxido cobalt(III) and a peroxido dicobalt(III) species formed in the temperature dependent reversible reaction of a cobalt(II) precursor with O-2 is described. The electronic nature of each species is explored in their reactivity with

  17. Structural and functional characteristics of plant proteinase inhibitor-II (PI-II) family.

    Science.gov (United States)

    Rehman, Shazia; Aziz, Ejaz; Akhtar, Wasim; Ilyas, Muhammad; Mahmood, Tariq

    2017-05-01

    Plant proteinase inhibitor-II (PI-II) proteins are one of the promising defensive proteins that helped the plants to resist against different kinds of unfavorable conditions. Different roles for PI-II have been suggested such as regulation of endogenous proteases, modulation of plant growth and developmental processes and mediating stress responses. The basic knowledge on genetic and molecular diversity of these proteins has provided significant insight into their gene structure and evolutionary relationships in various members of this family. Phylogenetic comparisons of these family genes in different plants suggested that the high rate of retention of gene duplication and inhibitory domain multiplication may have resulted in the expansion and functional diversification of these proteins. Currently, a large number of transgenic plants expressing PI-II genes are being developed for enhancing the defensive capabilities against insects, bacteria and pathogenic fungi. Much emphasis is yet to be given to exploit this ever expanding repertoire of genes for improving abiotic stress resistance in transgenic crops. This review presents an overview about the current knowledge on PI-II family genes, their multifunctional role in plant defense and physiology with their potential applications in biotechnology.

  18. COLD TRAPS

    Science.gov (United States)

    Thompson, W.I.

    1958-09-30

    A cold trap is presented for removing a condensable component from a gas mixture by cooling. It consists of a shell, the exterior surface of which is chilled by a refrigerant, and conductive fins welded inside the shell to condense the gas, and distribute the condensate evenly throughout the length of the trap, so that the trap may function until it becomes completely filled with the condensed solid. The contents may then be removed as either a gas or as a liquid by heating the trap. This device has particuinr use as a means for removing uranium hexafluoride from the gaseous diffusion separation process during equipment breakdown and repair periods.

  19. Hyperfine Structure and Isotope Shifts in Dy II

    Directory of Open Access Journals (Sweden)

    Dylan F. Del Papa

    2017-01-01

    Full Text Available Using fast-ion-beam laser-fluorescence spectroscopy (FIBLAS, we have measured the hyperfine structure (hfs of 14 levels and an additional four transitions in Dy II and the isotope shifts (IS of 12 transitions in the wavelength range of 422–460 nm. These are the first precision measurements of this kind in Dy II. Along with hfs and IS, new undocumented transitions were discovered within 3 GHz of the targeted transitions. These atomic data are essential for astrophysical studies of chemical abundances, allowing correction for saturation and the effects of blended lines. Lanthanide abundances are important in diffusion modeling of stellar interiors, and in the mechanisms and history of nucleosynthesis in the universe. Hfs and IS also play an important role in the classification of energy levels, and provide a benchmark for theoretical atomic structure calculations.

  20. Crystal structure of bis(4-acetylanilinium tetrachloridocobaltate(II

    Directory of Open Access Journals (Sweden)

    Manickam Thairiyaraja

    2015-12-01

    Full Text Available The structure of the title salt, (C8H10NO2[CoCl4], is isotypic with the analogous cuprate(II structure. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridocobaltate(II anion for which the CoII atom and two Cl− ligands lie on a mirror plane. The Co—Cl distances in the distorted tetrahedral anion range from 2.2519 (6 to 2.2954 (9 Å and the Cl—Co—Cl angles range from 106.53 (2 to 110.81 (4°. In the crystal, cations are self-assembled by intermolecular N—H...O hydrogen-bonding interactions, leading to a C(8 chain motif with the chains running parallel to the b axis. π–π stacking interactions between benzene rings, with a centroid-to-centroid distance of 3.709 Å, are also observed along this direction. The CoCl42− anions are sandwiched between the cationic chains and interact with each other through intermolecular N—H...Cl hydrogen-bonding interactions, forming a three-dimensional network structure.

  1. Protonated ions as systemic trapping agents for noble gases: From electronic structure to radiative association

    Science.gov (United States)

    Ozgurel, O.; Pauzat, F.; Pilmé, J.; Ellinger, Y.; Bacchus-Montabonel, M.-C.; Mousis, O.

    2017-10-01

    The deficiencies of argon, krypton, and xenon observed in the atmosphere of Titan as well as anticipated in some comets might be related to a scenario of sequestration by H3+ in the gas phase at the early evolution of the solar nebula. The chemical process implied is a radiative association, evaluated as rather efficient in the case of H3+, especially for krypton and xenon. This mechanism of chemical trapping might not be limited to H3+ only, considering that the protonated ions produced in the destruction of H3+ by its main competitors present in the primitive nebula, i.e., H2O, CO, and N2, might also give stable complexes with the noble gases. However the effective efficiency of such processes is still to be proven. Here, the reactivity of the noble gases Ar, Kr, and Xe, with all protonated ions issued from H2O, CO, and N2, expected to be present in the nebula with reasonably high abundances, has been studied with quantum simulation method dynamics included. All of them give stable complexes and the rate coefficients of their radiative associations range from 10-16 to 10-19 cm3 s-1, which is reasonable for such reactions and has to be compared to the rates of 10-16 to 10-18 cm3 s-1, obtained with H3+. We can consider this process as universal for all protonated ions which, if present in the primitive nebula as astrophysical models predict, should act as sequestration agents for all three noble gases with increasing efficiency from Ar to Xe.

  2. Structure, assembly and energy transfer of plant photosystem II supercomplex.

    Science.gov (United States)

    Cao, Peng; Su, Xiaodong; Pan, Xiaowei; Liu, Zhenfeng; Chang, Wenrui; Li, Mei

    2018-03-14

    Around photosystem II (PSII), the peripheral antenna system absorbs sunlight energy and transfers it to the core complex where the water-splitting and oxygen-evolving reaction takes place. The peripheral antennae in plants are composed of various light-harvesting complexes II (LHCII). Recently, the three-dimensional structure of the C 2 S 2 M 2 -type PSII-LHCII supercomplex from Pisum sativum (PsPSII) has been solved at 2.7-Å resolution using the single-particle cryo-electron microscopy method. The large homodimeric supercomplex has a total molecular weight of >1400 kDa. Each monomer has a core complex surrounded by strongly and moderately bound LHCII trimers, as well as CP29, CP26, and CP24 monomers. Here, we review and present a detailed analysis of the structural features of this supramolecular machinery. Specifically, we discuss the structural differences around the oxygen-evolving center of PSII from different species. Furthermore, we summarize the existing knowledge of the structures and locations of peripheral antenna complexes, and dissect the excitation energy transfer pathways from the peripheral antennae to the core complex. This detailed high-resolution structural information provides a solid basis for understanding the functional behavior of plant PSII-LHCII supercomplex. Copyright © 2018 Elsevier B.V. All rights reserved.

  3. Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination.

    Science.gov (United States)

    Wlodawer, Alexander; Minor, Wladek; Dauter, Zbigniew; Jaskolski, Mariusz

    2013-11-01

    The number of macromolecular structures deposited in the Protein Data Bank now approaches 100,000, with the vast majority of them determined by crystallographic methods. Thousands of papers describing such structures have been published in the scientific literature, and 20 Nobel Prizes in chemistry or medicine have been awarded for discoveries based on macromolecular crystallography. New hardware and software tools have made crystallography appear to be an almost routine (but still far from being analytical) technique and many structures are now being determined by scientists with very limited experience in the practical aspects of the field. However, this apparent ease is sometimes illusory and proper procedures need to be followed to maintain high standards of structure quality. In addition, many noncrystallographers may have problems with the critical evaluation and interpretation of structural results published in the scientific literature. The present review provides an outline of the technical aspects of crystallography for less experienced practitioners, as well as information that might be useful for users of macromolecular structures, aiming to show them how to interpret (but not overinterpret) the information present in the coordinate files and in their description. A discussion of the extent of information that can be gleaned from the atomic coordinates of structures solved at different resolution is provided, as well as problems and pitfalls encountered in structure determination and interpretation. © 2013 FEBS.

  4. Structure Learning and Statistical Estimation in Distribution Networks - Part II

    Energy Technology Data Exchange (ETDEWEB)

    Deka, Deepjyoti [Univ. of Texas, Austin, TX (United States); Backhaus, Scott N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-02-13

    Limited placement of real-time monitoring devices in the distribution grid, recent trends notwithstanding, has prevented the easy implementation of demand-response and other smart grid applications. Part I of this paper discusses the problem of learning the operational structure of the grid from nodal voltage measurements. In this work (Part II), the learning of the operational radial structure is coupled with the problem of estimating nodal consumption statistics and inferring the line parameters in the grid. Based on a Linear-Coupled(LC) approximation of AC power flows equations, polynomial time algorithms are designed to identify the structure and estimate nodal load characteristics and/or line parameters in the grid using the available nodal voltage measurements. Then the structure learning algorithm is extended to cases with missing data, where available observations are limited to a fraction of the grid nodes. The efficacy of the presented algorithms are demonstrated through simulations on several distribution test cases.

  5. Globalisation Trapped

    Directory of Open Access Journals (Sweden)

    João Caraça

    2017-05-01

    Full Text Available The promise of making society progress through the direct applications of science was finally fulfilled in the mid-20th century. Science progressed immensely, propelled by the effects of the two world wars. The first science-based technologies saw the daylight during the 1940s and their transformative power was such that neither the military, nor subsequently the markets, allowed science to return intact to its curiosity-driven nest. Technoscience was born then and (being progressively pulled away from curiosity-driven science was able to grow enormously, erecting a formidable structure of networks of institutions that impacted decisively on the economy. It is a paradox, or maybe a trap, that the fulfillment of science’s solemn promise of ‘transforming nature’ means seeing ourselves and our Western societies entangled in crises after crises with no clear outcome in view. A redistribution of geopolitical power is under way, along with the deployment of information and communication technologies, forcing dominant structures to oscillate, as knowledge about organization and methods, marketing, design, and software begins to challenge the role of technoscience as the main vector of economic growth and wealth accumulation. What ought to be done?

  6. Crystal structure of bis(4-acetylanilinium tetrachloridomercurate(II

    Directory of Open Access Journals (Sweden)

    Manickam Thairiyaraja

    2015-12-01

    Full Text Available The structure of the title salt, (C8H10NO2[HgCl4], is isotypic with that of the cuprate(II and cobaltate(II analogues. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridomercurate(II anion (point group symmetry m. The Hg—Cl distances are in the range 2.4308 (7–2.5244 (11 Å and the Cl—Hg—Cl angles in the range of 104.66 (2–122.94 (4°, indicating a considerable distortion of the tetrahedral anion. In the crystal, cations are linked by an intermolecular N—H...O hydrogen-bonding interaction, leading to a C(8 chain motif with the chains extending parallel to the b axis. There is also a π–π stacking interaction with a centroid-to-centroid distance of 3.735 (2 Å between neighbouring benzene rings along this direction. The anions lie between the chains and interact with the cations through intermolecular N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional network structure.

  7. Evolution of the local structure of ferric gels and polymers during the crystallisation of iron oxides. Application to uranium trapping

    International Nuclear Information System (INIS)

    Combes, Jean-Marie

    1988-01-01

    A first part of this research thesis reports the study of the structure of the main iron oxides and oxy-hydroxides, and of the protocols for the synthesis of ferric gels. The second part reports a topological approach by EXAFS (Extended X-Ray Absorption Fine Structure) of the structure of Mn and Fe oxides and oxy-hydroxides. The third part reports the study of the formation of ferric oxides from aqueous solutions by using a polyhedral approach by X-ray absorption spectroscopy in the case of hydrolysis and formation of ferric gels, and in the case of haematite formation from ferric gels. The next parts respectively report the study of the local structure of gels synthesised from iron(II), and the study of the local structure of natural ferric gels. Then, the author reports the study of sites of uranium bonding on ferric gels [fr

  8. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  9. Carrier trapping induced abnormal temperature dependent photoluminescence properties of novel sandwiched structure InGaN quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    He, Juan; Li, Ding; Rajabi, K.; Yang, Wei; Hu, Xiaodong [State Key Laboratory for Artificial Microstructure and Mesoscopic Physics, School of Physics, Peking University, Beijing 100871 (China); Liu, Lei [Suzhou Institute of Nano-tech and Nano-bionics, CAS, Suzhou 215125 (China)

    2014-04-15

    A dual-wavelength LED sample with novel sandwiched structure in high-In-content MQWs is studied by temperature dependent photoluminescence (TDPL) and the abnormal temperature dependence of emission intensity is obtained. The novel MQWs structure which contains staggered quantum wells and an ultra-thin InN interlayer in the wells shows better luminescence property than the reference sample which has conventional quantum wells. Under 325 nm continuous wave laser excitation the LED sample of novel structure exhibits unexpected increasing luminescence intensity as temperature goes up from 140 K to 220 K and reaches its maximum at 220 K. This could be attributed to (1) the carrier redistribution and the novel sandwiched MQWs' high carrier trapping capability; (2) the intrinsic emission property of the MQWs enhanced by improvement of electron-hole overlap and reduction of quantum confined Stark effect (QCSE) and compositional fluctuation. TDPL under 405 nm laser excitation is also measured to support this view. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. Nanoelectrospray high capacity ion trap multiple stage mass spectrometry for the structural analysis of human brain gangliosides

    International Nuclear Information System (INIS)

    Vukelic, Zeljka; Ratiu, Cornelia; Grozescu, Ioan; Zamfir, Alina Diana

    2006-01-01

    Full text: A novel protocol based on electrospray ionization (ESI) multiple stage high capacity ion trap (HCT) mass spectrometry (MS) was developed for glycosphingolipidomic surveys. The method was optimized for detailed structural elucidation of human brain gangliosides and particularly applied to human hippocampus-associated structures. The multiple stage MS experiments allowed for a complete structural characterization of GM1 ganglioside species, which was achieved by elucidation of the oligosaccharide sequence, identification of the GM1 a structural isomer from the data upon sialic acid localization along the sugar backbone and determination of the d18:1/18:0 of fatty acid/sphingoid base composition of the ceramide moiety. The methodology developed here is of general practical applicability for glycolipids and represents a step forward in the implementation of the advanced and most modern MS methods in glycomics. Gangliosides are glycosphingolipids, which consist of a mono- to polysialylated oligosaccharide chain of variable length attached to a ceramide portion of different composition with respect to the type of sphingoid base and fatty acid residues. Among all body systems, the central nervous system (CNS) possesses the highest content of gangliosides and they are playing a particularly important biological role at this level. Specific changes in the ganglioside expression and type of the expressed structures were observed to occur during brain development, maturation, and aging, and due to diseases or neurodegeneration processes. Gangliosides represent, therefore, an important class of biomarkers, carriers of information upon various CNS processes and events. Though in the human brain, their expression was observed to have a regional and tissue development induced specificity, the differences in ganglioside structure, composition and quantity were not systematically investigated or rigorously determined so far. (authors)

  11. Neutral (bis-beta-diketonato) iron(III), cobalt(II), nickel(II), copper(II) and zinc(II) metallocycles: structural, electrochemical and solvent extraction studies.

    Science.gov (United States)

    Clegg, Jack K; Bray, David J; Gloe, Kerstin; Gloe, Karsten; Hayter, Michael J; Jolliffe, Katrina A; Lawrance, Geoffrey A; Meehan, George V; McMurtrie, John C; Lindoy, Leonard F; Wenzel, Marco

    2007-05-07

    Neutral dimeric metallocyclic complexes of type [M(2)(L(1))(2)B(n)] (where M = cobalt(II), nickel(II) and zinc(II), L(1) is the doubly deprotonated form of a 1,3-aryl linked bis-beta-diketone ligand of type 1,3-bis(RC(O)CH(2)C(O))C(6)H(4) (R=Me, n-Pr, t-Bu) and B is pyridine (Py) or 4-ethylpyridine (EtPy)) have been synthesised, adding to similar complexes already reported for copper(II). New lipophilic ligand derivatives with R = octyl or nonyl were also prepared for use in solvent extraction experiments. Structural, electrochemical and solvent extraction investigations of selected metal complex systems from the above series are reported, with the X-ray structures of [Co(2)(L(1))(2)(Py)(4)] x 2.25CHCl(3) x 0.5H(2)O (R=Pr), [Co(2)(L(1))(2)(EtPy)(4)] (R=t-Bu), [Ni(2)(L(1))(2)(EtPy)(4)] (R=t-Bu), [Zn(2)(L(1))(2)(EtPy)(2)] (R=Me) and [Zn(2)(L(1))(2)(EtPy)(4)] (R=t-Bu) being presented. The electrochemistry of H(2)L(1) (R=t-Bu) and of [Fe(2)(L(1))(3)], [Co(2)(L(1))(2)(Py)(4)], [Ni(2)(L(1))(2)(Py)(4)], [Cu(2)(L(1))(2)] and [Zn(2)(L(1))(2)(Py)(2)] has been examined. Oxidative processes for the complexes are dominantly irreversible, but several examples of quasireversible behaviour were observed and support the assignment of an anodic process, seen between +1.0 and +1.6 V, as a metal-centred oxidation. The reduction processes for the respective metal complexes are not simple, and irreversible in most cases. Solvent extraction studies (water/chloroform) involving variable concentrations of metal, bis-beta-diketone and heterocyclic base have been performed for cobalt(II) and zinc(II) using a radiotracer technique to probe the stoichiometries of the extracted species in each case. Synergism was observed when 4-ethylpyridine was added to the bis-beta-diketone ligand in the chloroform phase. Competitive extraction studies show a clear uptake preference for copper(II) over cobalt(II), nickel(II), zinc(II) and cadmium(II).

  12. One-dimensional Co(II)/Ni(II) complexes of 2-hydroxyisophthalate: Structures and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Kai [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources, School of Chemistry and Pharmacy, Guangxi Normal University, Guilin 541004 (China); Zou, Hua-Hong; Chen, Zi-Lu; Zhang, Zhong [State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources, School of Chemistry and Pharmacy, Guangxi Normal University, Guilin 541004 (China); Sun, Wei-Yin [Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing 210093 (China); Liang, Fu-Pei, E-mail: fliangoffice@yahoo.com [State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources, School of Chemistry and Pharmacy, Guangxi Normal University, Guilin 541004 (China); College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004 (China)

    2015-03-15

    The solvothermal reactions of 2-hydroxyisophthalic acid (H{sub 3}ipO) with M(NO{sub 3}){sub 2}∙6H{sub 2}O (M=Co, Ni) afforded two complexes [Co{sub 2}(HipO){sub 2}(Py){sub 2}(H{sub 2}O){sub 2}] (1) and [Ni(HipO)(Py)H{sub 2}O] (2) (Py=pyridine). They exhibit similar zig-zag chain structures with the adjacent two metal centers connected by a anti-syn bridging carboxylate group from the HipO{sup 2−} ligand. The magnetic measurements reveal the dominant antiferromagnetic interactions and spin-canting in 1 while ferromagnetic interactions in 2. Both of them exhibit magnetocaloric effect (MCE) with the resulting entropy changes (−ΔS{sub m}) of 12.51 J kg{sup −1} K{sup −1} when ΔH=50 kOe at 3 K for 1 and 11.01 J kg{sup −1} K{sup −1} when ΔH=50 kOe at 3 K for 2, representing the rare examples of one-dimensional complexes with MCE. - Graphical abstract: Synopsis: Two Co(II)/Ni(II) complexes with zig-zag chain structures have been reported. 1-Co shows cant-antiferromagnetism while 2-Ni shows ferromagnetism. Magnetocaloric effect is also found in both of them. - Highlights: • Two one-dimensional Co(II)/Ni(II) complexes were solvothermally synthesized. • The Co-complex exhibits canted antiferromagnetism. • The Ni-complex exhibits ferromagnetism. • Both of the complexes display magnetocaloric effect.

  13. Wavelengths, energy levels and hyperfine structure of Mn II and Sc II.

    Science.gov (United States)

    Nave, Gillian; Pickering, Juliet C.; Townley-Smith, Keeley I. M.; Hala, .

    2015-08-01

    For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK

  14. Nematode-Trapping Fungi.

    Science.gov (United States)

    Jiang, Xiangzhi; Xiang, Meichun; Liu, Xingzhong

    2017-01-01

    Nematode-trapping fungi are a unique and intriguing group of carnivorous microorganisms that can trap and digest nematodes by means of specialized trapping structures. They can develop diverse trapping devices, such as adhesive hyphae, adhesive knobs, adhesive networks, constricting rings, and nonconstricting rings. Nematode-trapping fungi have been found in all regions of the world, from the tropics to Antarctica, from terrestrial to aquatic ecosystems. They play an important ecological role in regulating nematode dynamics in soil. Molecular phylogenetic studies have shown that the majority of nematode-trapping fungi belong to a monophyletic group in the order Orbiliales (Ascomycota). Nematode-trapping fungi serve as an excellent model system for understanding fungal evolution and interaction between fungi and nematodes. With the development of molecular techniques and genome sequencing, their evolutionary origins and divergence, and the mechanisms underlying fungus-nematode interactions have been well studied. In recent decades, an increasing concern about the environmental hazards of using chemical nematicides has led to the application of these biological control agents as a rapidly developing component of crop protection.

  15. Structural elucidation of biologically active neomycin N-octyl derivatives in a regioisomeric mixture by means of liquid chromatography/ion trap time-of-flight mass spectrometry

    NARCIS (Netherlands)

    Giera, M.; de Vlieger, J.S.B.; Lingeman, H.; Irth, H.; Niessen, W.M.A.

    2010-01-01

    Structural elucidation of six regioisomers of mono-N-octyl derivatized neomycin is achieved using MSn (up to n1/4 4) on an ion trap time-of-flight (IT-TOF) instrument equipped with electrospray ionization. The mixture of six derivatized neomycin analogues was generated by reductive amination in a

  16. Snapshots of catalysis: Structure of covalently bound substrate trapped in Mycobacterium tuberculosis thiazole synthase (ThiG).

    Science.gov (United States)

    Zhang, Jia; Zhang, Bing; Zhao, Yao; Yang, Xiuna; Huang, Min; Cui, Peng; Zhang, Wenhong; Li, Jun; Zhang, Ying

    2018-02-26

    Increasing drug resistance in Mycobacterium tuberculosis (Mtb) has necessitated the design of new anti-mycobacterial drugs with novel targets. Thiazole synthase (ThiG) is an essential enzyme and a potential drug target in Mtb that catalyzes the formation of the thiazole moiety of thiamin-pyrophosphate from 1-deoxy-d-xylulose-5-phosphate (DXP), dehydroglycine and ThiS-thiocarboxylate. To uncover the catalysis mechanism and design potent and selective anti-mycobacterial compounds targeting ThiG, we determined the crystal structure of MtbThiG at 1.5 Å resolution, for the first time, snapshotting a covalently bound substrate trapped in the catalytic pocket. The structure showed a (β/α) 8 barrel overall fold as well as the dimer form of MtbThiG existing in solution. In the central pocket, Lys98 is the key residue forming a protonated carbinolamine intermediate, a functional Schiff base precursor, with DXP. The carbinolamine is further stabilized by active site residues mainly through hydrogen bonds. This work revealed that a protonated carbinolamine is initially formed and then it is dehydrated to the imine form of Schiff base during the early catalysis steps. Our research will provide useful information for understanding the ThiG function and lay the basis for future drug design by targeting this essential protein. Copyright © 2018 Elsevier Inc. All rights reserved.

  17. The Three-Dimensional Structural Basis of Type II Hyperprolinemia

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, Dhiraj; Singh, Ranjan K.; Moxley, Michael A.; Henzl, Michael T.; Becker, Donald F.; Tanner, John J. (UNL); (UMC)

    2012-08-31

    Type II hyperprolinemia is an autosomal recessive disorder caused by a deficiency in {Delta}{sup 1}-pyrroline-5-carboxylate dehydrogenase (P5CDH; also known as ALDH4A1), the aldehyde dehydrogenase that catalyzes the oxidation of glutamate semialdehyde to glutamate. Here, we report the first structure of human P5CDH (HsP5CDH) and investigate the impact of the hyperprolinemia-associated mutation of Ser352 to Leu on the structure and catalytic properties of the enzyme. The 2. 5-{angstrom}-resolution crystal structure of HsP5CDH was determined using experimental phasing. Structures of the mutant enzymes S352A (2.4 {angstrom}) and S352L (2.85 {angstrom}) were determined to elucidate the structural consequences of altering Ser352. Structures of the 93% identical mouse P5CDH complexed with sulfate ion (1.3 {angstrom} resolution), glutamate (1.5 {angstrom}), and NAD{sup +} (1.5 {angstrom}) were determined to obtain high-resolution views of the active site. Together, the structures show that Ser352 occupies a hydrophilic pocket and is connected via water-mediated hydrogen bonds to catalytic Cys348. Mutation of Ser352 to Leu is shown to abolish catalytic activity and eliminate NAD{sup +} binding. Analysis of the S352A mutant shows that these functional defects are caused by the introduction of the nonpolar Leu352 side chain rather than the removal of the Ser352 hydroxyl. The S352L structure shows that the mutation induces a dramatic 8-{angstrom} rearrangement of the catalytic loop. Because of this conformational change, Ser349 is not positioned to interact with the aldehyde substrate, conserved Glu447 is no longer poised to bind NAD{sup +}, and Cys348 faces the wrong direction for nucleophilic attack. These structural alterations render the enzyme inactive.

  18. Evolution of the hourglass structures in the Laminaria High, Timor Sea: Implications for hydrocarbon traps

    Science.gov (United States)

    Çiftçi, N. Bozkurt; Langhi, Laurent

    2012-03-01

    In cross-section, an hourglass structure can be visualized as an older horst block and superimposed, younger graben. Bounding faults of the horst and graben blocks represent separate conjugate fault systems formed by two distinct episodes of extension in the Timor Sea during Late Jurassic-Early Cretaceous (1st-phase) and Middle Miocene - Pliocene (2nd-phase); with an ∼120 My hiatus of limited or no fault activity in-between. Horst blocks were formed by the 1st-phase of extension and buried post-deformation. With the onset of the 2nd-phase of extension, the hourglass geometry began to form by nucleation of the graben-bounding faults in the shallow sedimentary section, in isolation from the horst-bounding faults. Location of the graben is biased by the buried horst block and graben-bounding faults grew down-dip from the shallow locus of nucleation toward the underlying horst block on which only minor reactivation occurred. Detachment of the two systems in this way was predominantly controlled by the first-order mechanical layering. A thick, shale-rich, ductile layer separates the horst- and graben-bounding fault systems and acts as a barrier to vertical fault propagation. Confinement of the graben-bounding faults into the shallow section was also facilitated by outer-arc style extension due to lithospheric flexure controlling the 2nd-phase strain in the region. The complex evolution history and the composite nature of the hourglass structures resulted in systematic along-dip variation of displacement. This variation predominantly relates to syn-kinematic deposition and location of fault tips that are controlled by the ductile layer. The presented evolution model of the hourglass structures concentrates fault tips and related stress perturbation onto the top seal and is likely to be detrimental to top-seal integrity.

  19. Structural changes in isometrically contracting insect flight muscle trapped following a mechanical perturbation.

    Directory of Open Access Journals (Sweden)

    Shenping Wu

    Full Text Available The application of rapidly applied length steps to actively contracting muscle is a classic method for synchronizing the response of myosin cross-bridges so that the average response of the ensemble can be measured. Alternatively, electron tomography (ET is a technique that can report the structure of the individual members of the ensemble. We probed the structure of active myosin motors (cross-bridges by applying 0.5% changes in length (either a stretch or a release within 2 ms to isometrically contracting insect flight muscle (IFM fibers followed after 5-6 ms by rapid freezing against a liquid helium cooled copper mirror. ET of freeze-substituted fibers, embedded and thin-sectioned, provides 3-D cross-bridge images, sorted by multivariate data analysis into ~40 classes, distinct in average structure, population size and lattice distribution. Individual actin subunits are resolved facilitating quasi-atomic modeling of each class average to determine its binding strength (weak or strong to actin. ~98% of strong-binding acto-myosin attachments present after a length perturbation are confined to "target zones" of only two actin subunits located exactly midway between successive troponin complexes along each long-pitch helical repeat of actin. Significant changes in the types, distribution and structure of actin-myosin attachments occurred in a manner consistent with the mechanical transients. Most dramatic is near disappearance, after either length perturbation, of a class of weak-binding cross-bridges, attached within the target zone, that are highly likely to be precursors of strong-binding cross-bridges. These weak-binding cross-bridges were originally observed in isometrically contracting IFM. Their disappearance following a quick stretch or release can be explained by a recent kinetic model for muscle contraction, as behaviour consistent with their identification as precursors of strong-binding cross-bridges. The results provide a detailed

  20. Sequestration of chelated copper by structural Fe(II): Reductive decomplexation and transformation of Cu{sup II}-EDTA

    Energy Technology Data Exchange (ETDEWEB)

    He, Hongping [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Wu, Deli, E-mail: wudeli@tongji.edu.cn [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Zhao, Linghui [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China); Luo, Cong [School of Civil and Environmental Engineering, Georgia Institute of Technology, GA 30332 (United States); Dai, Chaomeng; Zhang, Yalei [State Key Laboratory of Pollution Control and Resources Reuse, School of Environmental Science & Engineering, Tongji University, Shanghai 200092 (China)

    2016-05-15

    Highlights: • Structural Fe(II) was found to reveal high sequestration potential in various chelated copper. • Chelated copper was reduced to Cu(0) and Cu{sub 2}O by =Fe(II), whcih was oxidized to Fe{sub 2}O{sub 3}·H{sub 2}O. • Both electron transfer and surface =Fe(II) were found to be crucial during chelated copper reduction. • The indispensible role of reductive decomplexation was identified in chelated copper sequestration. - Abstract: Chelated coppers, such as Cu{sup II}-EDTA, are characteristically refractory and difficult to break down because of their high stability and solubility. Cu{sup II}–EDTA sequestration by structural Fe(II) (=Fe(II)) was investigated intensively in this study. Up to 101.21 mgCu(II)/gFe(II) was obtained by =Fe(II) in chelated copper sequestration under near neutral pH condition (pH 7.70). The mechanism of Cu{sup II}-EDTA sequestration by =Fe(II) was concluded as follows: 3Cu{sup II}–EDTA + 7=Fe(II) + 9H{sub 2}O → Cu(0) ↓ + Cu{sub 2}O ↓ (the major product) + 2Fe{sub 2}O{sub 3}·H{sub 2}O ↓ + 3Fe{sup II}–EDTA +14H{sup +} Novel results strongly indicate that Cu{sup II} reductive transformation induced by surface =Fe(II) was mainly responsible for chelated copper sequestration. Cu(0) generation was initially facilitated, and subsequent reduction of Cu(II) into Cu(I) was closely combined with the gradual increase of ORP (Oxidation-Reduction Potential). Cu-containing products were inherently stable, but Cu{sub 2}O would be reoxidized to Cu(II) with extra-aeration, resulting in the release of copper, which was beneficial to Cu reclamation. Concentration diminution of Cu{sup II}–EDTA within the electric double layer and competitive adsorption were responsible for the negative effects of Ca{sup 2+}, Mg{sup 2+}. By generating vivianite, PO{sub 4}{sup 3−} was found to decrease surface =Fe(II) content. This study is among the first ones to identify the indispensible role of reductive decomplexation in chelated copper

  1. Characteristics of trapped electrons and electron traps in single crystals

    International Nuclear Information System (INIS)

    Budzinski, E.E.; Potter, W.R.; Potienko, G.; Box, H.C.

    1979-01-01

    Two additional carbohydrates are reported whose crystal structures trap electrons intermolecularly in single crystals x irradiated at low temperature, namely sucrose and rhamnose. Five carbohydrate and polyhydroxy compounds are now known which exhibit this phenomenon. The following characteristics of the phenomenon were investigated: (1) the hyperfine couplings of the electron with protons of the polarized hydroxy groups forming the trap; (2) the distances between these protons and the trapped electron; (3) the spin density of the electron at the protons and (4) the relative stabilities of the electron trapped in various crystal structures

  2. The origin of traps and the effect of nitrogen plasma in oxide-nitride-oxide structures for non-volatile memories

    International Nuclear Information System (INIS)

    Kim, W. S.; Kwak, D. W.; Oh, J. S.; Lee, D. W.; Cho, H. Y.

    2010-01-01

    Ultrathin oxide-nitride-oxide (ONO) dielectric stacked layers are fundamental structures of silicon-oxide-nitride-oxide-silicon (SONOS) non-volatile memory devices in which information is known to be stored as charges trapped in silicon nitride. Deep-level transient spectroscopy (DLTS) and a capacitance-voltage (CV) analysis were introduced to observe the trap behavior related to the memory effect in memory devices. The DLTS results verified that the nitride-related traps were a dominant factor in the memory effect. The energy of hole traps was 0.307 eV above the balance band. To improve the memory effects of the non-volatile memory devices with ONO structures, we introduced a nitrogen plasma treatment. After the N-plasma treatment, the flat-band voltage shift (ΔV FB ) was increased by about 1.5 times. The program and the erase (P-E) characteristics were also shown to be better than those for the as-ONO structure. In addition, the retention characteristics were improved by over 2.4 times.

  3. The origin of traps and the effect of nitrogen plasma in oxide-nitride-oxide structures for non-volatile memories

    Energy Technology Data Exchange (ETDEWEB)

    Kim, W. S. [Doowon Technical College, Kyonggi (Korea, Republic of); Kwak, D. W.; Oh, J. S.; Lee, D. W.; Cho, H. Y. [Dongguk University, Seoul (Korea, Republic of)

    2010-08-15

    Ultrathin oxide-nitride-oxide (ONO) dielectric stacked layers are fundamental structures of silicon-oxide-nitride-oxide-silicon (SONOS) non-volatile memory devices in which information is known to be stored as charges trapped in silicon nitride. Deep-level transient spectroscopy (DLTS) and a capacitance-voltage (CV) analysis were introduced to observe the trap behavior related to the memory effect in memory devices. The DLTS results verified that the nitride-related traps were a dominant factor in the memory effect. The energy of hole traps was 0.307 eV above the balance band. To improve the memory effects of the non-volatile memory devices with ONO structures, we introduced a nitrogen plasma treatment. After the N-plasma treatment, the flat-band voltage shift ({Delta}V{sub FB}) was increased by about 1.5 times. The program and the erase (P-E) characteristics were also shown to be better than those for the as-ONO structure. In addition, the retention characteristics were improved by over 2.4 times.

  4. Protected Light-Trapping Silicon by a Simple Structuring Process for Sunlight-Assisted Water Splitting.

    Science.gov (United States)

    Santinacci, Lionel; Diouf, Maïmouna W; Barr, Maïssa K S; Fabre, Bruno; Joanny, Loïc; Gouttefangeas, Francis; Loget, Gabriel

    2016-09-21

    Macroporous layers are grown onto n-type silicon by successive photoelectrochemical etching in HF-containing solution and chemical etching in KOH. This specific latter treatment gives highly antireflective properties of the Si surface. The duration of the chemical etching is optimized to render the surface as absorbent as possible, and the morphology of the as-grown layer is characterized by scanning electron microscopy. Further functionalization of such structured Si surface is carried out by atomic layer deposition of a thin conformal and homogeneous TiO2 layer that is crystallized by an annealing at 450 °C. This process allows using such surfaces as photoanodes for water oxidation. The 40 nm thick TiO2 film acts indeed as an efficient protective layer against the photocorrosion of the porous Si in KOH, enhances its wettability, and improves the light absorption of the photoelectrode. The macroporous dual-absorber TiO2/Si has a beneficial effect on water oxidation in 1 M KOH and leads to a considerable negative shift of the onset potential of ∼400 mV as well as a 50% increase in photocurrent at 1 V vs SCE.

  5. Safe trapping of cesium into pollucite structure by hot-pressing method

    International Nuclear Information System (INIS)

    Omerašević, Mia; Matović, Ljiljana; Ružić, Jovana; Golubović, Željko; Jovanović, Uroš; Mentus, Slavko; Dondur, Vera

    2016-01-01

    A simple one-step method with direct thermal conversion at lower temperatures for preparing a stabile Cs-aluminsilicate phase, known as pollucite, is presented. Cs-exchanged form of Na, Ca-LTA type of zeolite (Cs-LTA) was pressureless sintered and hot pressed at certain temperatures in order to obtain pollucite. XRD and FTIR analysis were used to study structural changes of Cs-LTA before and after thermal treatments. Pressureless sintered sample recrystallized into pollucite phase after heat treatment at 1000 °C (3 h) (PLS1000) and hot pressed sample at 750 °C (3 h) using pressure of 35 MPa (HP750), indicating reduced temperature of 250°. SEM micrographs confirmed that HP750 has higher density than PLS1000 which leads to higher value of compressive strength. The HP750 showed better resistance to Cs leaching than the PLS1000. Base on these results one can conclude that hot pressing is the promising method for the permanent disposal of Cs radionuclides. - Highlights: • Na, Ca-LTA zeolite showed high affinity for Cs ions. • Pollucite phase was obtained using hot pressing at temperature as low as ​750 °C. • HP750 shows better mechanical and morphological properties than PLS1000. • HP750 has lower leaching rate of Cs ions than PLS1000.

  6. The VP1 structural protein of enterovirus 71 interacts with human ornithine decarboxylase and gene trap ankyrin repeat.

    Science.gov (United States)

    Yeo, Wee M; Chow, Vincent T K

    2007-04-01

    Enterovirus 71 (EV71) is a major etiological agent of hand, foot and mouth disease (HFMD). Several outbreaks in East Asia were associated with neurological complications and numerous deaths. EV71 possesses four structural proteins VP1-VP4 that are necessary in the formation of the pentameric icosahedral capsid. The viral capsid contributes to virulence, and VP1 is a prime target for EV71 vaccine development. Using yeast two-hybrid analysis, we demonstrated binding affinity between VP1 and three human proteins, i.e. ornithine decarboxylase (ODC1), gene trap ankyrin repeat (GTAR), and KIAA0697 expressed in brain tissue. These interactions were authenticated by co-immunoprecipitation experiments, and by indirect immunofluorescent confocal microscopy of transfected and EV71-infected Vero cells. The significant interaction between VP1 and ODC1 may compromise the latter's activity, and interfere with polyamine biosynthesis, growth and proliferation of EV71-infected cells. The interaction between VP1 and GTAR is noteworthy, since ankyrin proteins are associated with certain neural cell adhesion molecules and with the CRASH neurological syndrome. Given that VP1 is synthesized in large amounts during productive infection, these viral-host protein interactions may provide insights into the role of VP1 in the pathogenesis of EV71 disease and its neurological complications such as acute flaccid paralysis and encephalitis.

  7. Characterization of structure and function of ZS-9, a K+ selective ion trap.

    Science.gov (United States)

    Stavros, Fiona; Yang, Alex; Leon, Alejandro; Nuttall, Mark; Rasmussen, Henrik S

    2014-01-01

    Hyperkalemia, a condition in which serum potassium ions (K+) exceed 5.0 mmol/L, is a common electrolyte disorder associated with substantial morbidity. Current methods of managing hyperkalemia, including organic polymer resins such as sodium polystyrene sulfonate (SPS), are poorly tolerated and/or not effective. Sodium zirconium cyclosilicate (ZS-9) is under clinical development as an orally administered, non-absorbed, novel, inorganic microporous zirconium silicate compound that selectively removes excess K+ in vivo. The development, structure and ion exchange properties of ZS-9 and its hypothesized mechanism of action are described. Based on calculation of the interatomic distances between the atoms forming the ZS-9 micropores, the size of the pore opening was determined to be ∼ 3 Å (∼ diameter of unhydrated K+). Unlike nonspecific organic polymer resins like SPS, the ZS-9 K+ exchange capacity (KEC) was unaffected by the presence of calcium (Ca2+) or magnesium ions (Mg2+) and showed>25-fold selectivity for K+ over either Ca2+ or Mg2+. Conversely, the selectivity of SPS for K+ was only 0.2-0.3 times its selectivity for Ca2+ or Mg2+in mixed ionic media. It is hypothesized that the high K+ specificity of ZS-9 is attributable to the chemical composition and diameter of the micropores, which possibly act in an analogous manner to the selectivity filter utilized by physiologic K+ channels. This hypothesized mechanism of action is supported by the multi-ion exchange studies. The effect of pH on the KEC of ZS-9 was tested in different media buffered to mimic different portions of the human gastrointestinal tract. Rapid K+ uptake was observed within 5 minutes - mainly in the simulated small intestinal and large intestinal fluids, an effect that was sustained for up to 1 hour. If approved, ZS-9 will represent a novel, first-in-class therapy for hyperkalemia with improved capacity, selectivity, and speed for entrapping K+ when compared to currently available options.

  8. Characterization of structure and function of ZS-9, a K+ selective ion trap.

    Directory of Open Access Journals (Sweden)

    Fiona Stavros

    Full Text Available Hyperkalemia, a condition in which serum potassium ions (K+ exceed 5.0 mmol/L, is a common electrolyte disorder associated with substantial morbidity. Current methods of managing hyperkalemia, including organic polymer resins such as sodium polystyrene sulfonate (SPS, are poorly tolerated and/or not effective. Sodium zirconium cyclosilicate (ZS-9 is under clinical development as an orally administered, non-absorbed, novel, inorganic microporous zirconium silicate compound that selectively removes excess K+ in vivo. The development, structure and ion exchange properties of ZS-9 and its hypothesized mechanism of action are described. Based on calculation of the interatomic distances between the atoms forming the ZS-9 micropores, the size of the pore opening was determined to be ∼ 3 Å (∼ diameter of unhydrated K+. Unlike nonspecific organic polymer resins like SPS, the ZS-9 K+ exchange capacity (KEC was unaffected by the presence of calcium (Ca2+ or magnesium ions (Mg2+ and showed>25-fold selectivity for K+ over either Ca2+ or Mg2+. Conversely, the selectivity of SPS for K+ was only 0.2-0.3 times its selectivity for Ca2+ or Mg2+in mixed ionic media. It is hypothesized that the high K+ specificity of ZS-9 is attributable to the chemical composition and diameter of the micropores, which possibly act in an analogous manner to the selectivity filter utilized by physiologic K+ channels. This hypothesized mechanism of action is supported by the multi-ion exchange studies. The effect of pH on the KEC of ZS-9 was tested in different media buffered to mimic different portions of the human gastrointestinal tract. Rapid K+ uptake was observed within 5 minutes - mainly in the simulated small intestinal and large intestinal fluids, an effect that was sustained for up to 1 hour. If approved, ZS-9 will represent a novel, first-in-class therapy for hyperkalemia with improved capacity, selectivity, and speed for entrapping K+ when compared to currently

  9. Structural alteration of hexagonal birnessite by aqueous Mn(II): Impacts on Ni(II) sorption

    Energy Technology Data Exchange (ETDEWEB)

    Lefkowitz, Joshua P.; Elzinga, Evert J.

    2017-09-01

    We studied the impacts of aqueous Mn(II) (1 mM) on the sorption of Ni(II) (200 μM) by hexagonal birnessite (0.1 g L- 1) at pH 6.5 and 7.5 with batch experiments and XRD, ATR-FTIR and Ni K-edge EXAFS analyses. In the absence of Mn(II)aq, sorbed Ni(II) was coordinated predominantly as triple corner-sharing complexes at layer vacancies at both pH values. Introduction of Mn(II)aq into Ni(II)-birnessite suspensions at pH 6.5 caused Ni(II) desorption and led to the formation of edge-sharing Ni(II) complexes. This was attributed to competitive displacement of Ni(II) from layer vacancies by either Mn(II) or by Mn(III) formed through interfacial Mn(II)-Mn(IV) comproportionation, and/or incorporation of Ni(II) into the birnessite lattice promoted by Mn(II)-catalyzed recrystallization of the sorbent. Similar to Mn(II)aq, the presence of HEPES or MES caused the formation of edge-sharing Ni(II) sorption complexes in Ni(II)-birnessite suspensions, which was attributed to partial reduction of the sorbent by the buffers. At pH 7.5, interaction with aqueous Mn(II) caused reductive transformation of birnessite into secondary feitknechtite that incorporated Ni(II), enhancing removal of Ni(II) from solution. These results demonstrate that reductive alteration of phyllomanganates may significantly affect the speciation and solubility of Ni(II) in anoxic and suboxic environments.

  10. Origins of Water Molecules in the Photosystem II Crystal Structure.

    Science.gov (United States)

    Sakashita, Naoki; Watanabe, Hiroshi C; Ikeda, Takuya; Saito, Keisuke; Ishikita, Hiroshi

    2017-06-20

    The cyanobacterial photosystem II (PSII) crystal structure includes more than 1300 water molecules in each monomer unit; however, their precise roles in water oxidation are unclear. To understand the origins of water molecules in the PSII crystal structure, the accessibility of bulk water molecules to channel inner spaces in PSII was investigated using the water-removed PSII structure and molecular dynamics (MD) simulations. The inner space of the channel that proceeds toward the D1-Glu65/D2-Glu312 pair (E65/E312 channel) was entirely filled with water molecules from the bulk region. In the same channel, a diamond-shaped cluster of water molecules formed near redox-active TyrZ in MD simulations. Reorientation of the D2-Leu352 side chain resulted in formation of a hexagonal water network at the Cl - 2 binding site. Water molecules could not enter the main region of the O4-water chain, which proceeds from the O4 site of the Mn 4 CaO 5 cluster. However, in the O4-water chain, the two water binding sites that are most distant from the protein bulk surface were occupied by water molecules that approached along the E65/E312 channel, one of which formed an H-bond with the O4 site. These findings provide key insights into the significance of the channel ends, which may utilize water molecules during the PSII photocycle.

  11. Tin( ii ) ketoacidoximates: synthesis, X-ray structures and processing to tin( ii ) oxide

    KAUST Repository

    Khanderi, Jayaprakash

    2015-10-21

    Tin(ii) ketoacidoximates of the type [HONCRCOO]Sn (R = Me 1, CHPh 2) and (MeONCMeCOO)Sn] NH·2HO 3 were synthesized by reacting pyruvate- and hydroxyl- or methoxylamine RONH (R = H, Me) with tin(ii) chloride dihydrate SnCl·2HO. The single crystal X-ray structure reveals that the geometry at the Sn atom is trigonal bipyramidal in 1, 2 and trigonal pyramidal in 3. Inter- or intramolecular hydrogen bonding is observed in 1-3. Thermogravimetric (TG) analysis shows that the decomposition of 1-3 to SnO occurs at ca. 160 °C. The evolved gas analysis during TG indicates complete loss of the oximato ligand in one step for 1 whereas a small organic residue is additionally removed at temperatures >400 °C for 2. Above 140 °C, [HONC(Me)COO]Sn (1) decomposes in air to spherical SnO particles of size 10-500 nm. Spin coating of 1 on Si or a glass substrate followed by heating at 200 °C results in a uniform film of SnO. The band gap of the produced SnO film and nanomaterial was determined by diffuse reflectance spectroscopy to be in the range of 3.0-3.3 eV. X-ray photoelectron spectroscopy indicates surface oxidation of the SnO film to SnO in ambient atmosphere.

  12. Crystal structure of dichloridobis(dimethyl N-cyanodithioiminocarbonatecobalt(II

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2016-01-01

    Full Text Available The structure of the mononuclear title complex, [{(H3CS2C=NC[triple-bond] N}2CoCl2], consists of a CoII atom coordinated in a distorted tetrahedral manner by two Cl− ligands and the terminal N atoms of two dimethyl N-cyanodithioiminocarbonate ligands. The two organic ligands are almost coplanar, with a dihedral angle of 5.99 (6° between their least-squares planes. The crystal packing features pairs of inversion-related complexes that are held together through C—H...Cl and C—H...S interactions and π–π stacking [centroid-to-centroid distance = 3.515 (su? Å]. Additional C—H...Cl and C—H...S interactions, as well as Cl...S contacts < 3.6 Å, consolidate the crystal packing.

  13. Structural characterization and antioxidant properties of Cu(II) and Ni(II) complexes derived from dicyandiamide

    Science.gov (United States)

    Kertmen, Seda Nur; Gonul, Ilyas; Kose, Muhammet

    2018-01-01

    New Cu(II) and Ni(II) complexes derived from dicyandiamide were synthesized and characterised by spectroscopic and analytical methods. Molecular structures of the complexes were determined by single crystal X-ray diffraction studies. In the complexes, the Cu(II) or Ni(II) ions are four-coordinate with a slight distorted square planar geometry. The ligands (L-nPen and L-iPen) derived from dicyandiamide formed via nucleophilic addition of alcohol solvent molecule in the presence Cu(II) or Ni(II) ions. Complexes were stabilised by intricate array of hydrogen bonding interactions. Antioxidant activity of the complexes was evaluated by DPPH radical scavenging and CUPRAC methods. The complexes exhibit antioxidant activity, however, their activities were much lower than standard antioxidants (Vitamin C and trolox).

  14. Magnetic traps with a spherical separatrix: Tornado traps

    International Nuclear Information System (INIS)

    Peregood, B.P.; Lehnert, B.

    1981-01-01

    A review is given on the features of magnetic traps with a spherical separatrix, with special emphasis on Tornado spiral coil configurations. The confinement and heating of static plasms in Tornado traps is treated, including the topology of the magnetic field structure, the magneto-mechanical properties of the magnetic coil system, as well as the particle orbits and plasma behaviour in these traps. In addition, the mode of rotating plasma operation by crossed electric and magnetic fields is described. The results of experiments on static and rotating plasmas are summarized, and conclusions are drawn about future possibilities of Tornado traps in the creation and containment of hot plasmas. (orig.)

  15. Crystal structure of Mabinlin II: a novel structural type of sweet proteins and the main structural basis for its sweetness.

    Science.gov (United States)

    Li, De-Feng; Jiang, Peihua; Zhu, De-Yu; Hu, Yonglin; Max, Marianna; Wang, Da-Cheng

    2008-04-01

    The crystal structure of a sweet protein Mabinlin II (Mab II) isolated from the mature seeds of Capparis masaikai Levl. grown in Southern China has been determined at 1.7A resolution by the SIRAS method. The Mab II 3D structure features in an "all alpha" fold mode consisting of A- and B-chains crosslinked by four disulfide bridges, which is distinct from all known sweet protein structures. The Mabinlin II molecule shows an amphiphilic surface, a cationic face (Face A) and a neutral face (Face B). A unique structural motif consisting of B54-B64 was found in Face B, which adopts a special sequence, NL-P-NI-C-NI-P-NI, featuring four [Asn-Leu/Ile] units connected by three conformational-constrained residues, thus is called the [NL/I] tetralet motif. The experiments for testing the possible interactions of separated A-chain and B-chain and the native Mabinlin II to the sweet-taste receptor were performed through the calcium imaging experiments with the HEK293E cells coexpressed hT1R2/T1R3. The result shows that hT1R2/T1R3 responds to both the integrated Mabinlin II and the individual B-chain in the same scale, but not to A-chain. The sweetness evaluation further identified that the separated B-chain can elicit the sweetness alone, but A-chain does not. All data in combination revealed that the sweet protein Mabinlin II can interact with the sweet-taste receptor hT1R2/T1R3 to elicit its sweet taste, and the B-chain with a unique [NL/I] tetralet motif is the essential structural element for the interaction with sweet-taste receptor to elicit the sweetness, while the A-chain may play a role in gaining a long aftertaste for the integrate Mabinlin II. The findings reported in this paper will be advantage for understanding the diversity of sweet proteins and engineering research for development of a unique sweetener for the food and agriculture based on the Mabinlin II structure as a native model.

  16. Coupled optical-thermal-fluid and structural analyses of novel light-trapping tubular panels for concentrating solar power receivers

    Science.gov (United States)

    Ortega, Jesus D.; Christian, Joshua M.; Yellowhair, Julius E.; Ho, Clifford K.

    2015-09-01

    Traditional tubular receivers used in concentrating solar power are formed using tubes connected to manifolds to form panels; which in turn are arranged in cylindrical or rectangular shapes. Previous and current tubular receivers, such as the ones used in Solar One, Solar Two, and most recently the Ivanpah solar plants, have used a black paint coating to increase the solar absorptance of the receiver. However, these coatings degrade over time and must be reapplied, increasing the receiver maintenance cost. This paper presents the thermal efficiency evaluation of novel receiver tubular panels that have a higher effective solar absorptance due to a light-trapping effect created by arranging the tubes in each panel into unique geometric configurations. Similarly, the impact of the incidence angle on the effective solar absorptance and thermal efficiency is evaluated. The overarching goal of this work is to achieve effective solar absorptances of ~90% and thermal efficiencies above 85% without using an absorptance coating. Several panel geometries were initially proposed and were down-selected based on structural analyses considering the thermal and pressure loading requirements of molten salt and supercritical carbon-dioxide receivers. The effective solar absorptance of the chosen tube geometries and panel configurations were evaluated using the ray-tracing modeling capabilities of SolTrace. The thermal efficiency was then evaluated by coupling computational fluid dynamics with the ray-tracing results using ANSYS Fluent. Compared to the base case analysis (flat tubular panel), the novel tubular panels have shown an increase in effective solar absorptance and thermal efficiency by several percentage points.

  17. Broadband perfect light trapping in the thinnest monolayer graphene-MoS2 photovoltaic cell: the new application of spectrum-splitting structure

    Science.gov (United States)

    Wu, Yun-Ben; Yang, Wen; Wang, Tong-Biao; Deng, Xin-Hua; Liu, Jiang-Tao

    2016-02-01

    The light absorption of a monolayer graphene-molybdenum disulfide photovoltaic (GM-PV) cell in a wedge-shaped microcavity with a spectrum-splitting structure is investigated theoretically. The GM-PV cell, which is three times thinner than the traditional photovoltaic cell, exhibits up to 98% light absorptance in a wide wavelength range. This rate exceeds the fundamental limit of nanophotonic light trapping in solar cells. The effects of defect layer thickness, GM-PV cell position in the microcavity, incident angle, and lens aberration on the light absorptance of the GM-PV cell are explored. Despite these effects, the GM-PV cell can still achieve at least 90% light absorptance with the current technology. Our proposal provides different methods to design light-trapping structures and apply spectrum-splitting systems.

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

    Science.gov (United States)

    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

  19. Structural and thermodynamic characterization of the interaction between two periplasmic Treponema pallidum lipoproteins that are components of a TPR-protein-associated TRAP transporter (TPAT).

    Science.gov (United States)

    Brautigam, Chad A; Deka, Ranjit K; Schuck, Peter; Tomchick, Diana R; Norgard, Michael V

    2012-06-29

    Tripartite ATP-independent periplasmic transporters (TRAP-Ts) are bacterial transport systems that have been implicated in the import of small molecules into the cytoplasm. A newly discovered subfamily of TRAP-Ts [tetratricopeptide repeat-protein associated TRAP transporters (TPATs)] has four components. Three are common to both TRAP-Ts and TPATs: the P component, a ligand-binding protein, and a transmembrane symporter apparatus comprising the M and Q components (M and Q are sometimes fused to form a single polypeptide). TPATs are distinguished from TRAP-Ts by the presence of a unique protein called the "T component". In Treponema pallidum, this protein (TatT) is a water-soluble trimer whose protomers are each perforated by a pore. Its respective P component (TatP(T)) interacts with the TatT in vitro and in vivo. In this work, we further characterized this interaction. Co-crystal structures of two complexes between the two proteins confirm that up to three monomers of TatP(T) can bind to the TatT trimer. A putative ligand-binding cleft of TatP(T) aligns with the pore of TatT, strongly suggesting ligand transfer between T and P(T). We used a combination of site-directed mutagenesis and analytical ultracentrifugation to derive thermodynamic parameters for the interactions. These observations confirm that the observed crystallographic interface is recapitulated in solution. These results prompt a hypothesis of the molecular mechanism(s) of hydrophobic ligand transport by the TPATs. Copyright © 2012 Elsevier Ltd. All rights reserved.

  20. Trapped antihydrogen

    CERN Document Server

    Butler, E; Ashkezari, M D; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Cesar, C L; Chapman, S; Charlton, M; Deller, A; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Hydomako, R; Jenkins, M J; Jonsell, S; Jørgensen, L V; Kemp, S L; Kurchaninov, L; Madsen, N; Menary, S; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Seif el Nasr, S; Silveira, D M; So, C; Storey, J W; Thompson, R I; van der Werf, D P; Wurtele, J S; Yamazaki,Y

    2012-01-01

    Precision spectroscopic comparison of hydrogen and antihydrogen holds the promise of a sensitive test of the Charge-Parity-Time theorem and matter-antimatter equivalence. The clearest path towards realising this goal is to hold a sample of antihydrogen in an atomic trap for interrogation by electromagnetic radiation. Achieving this poses a huge experimental challenge, as state-of-the-art magnetic-minimum atom traps have well depths of only ∼1 T (∼0.5 K for ground state antihydrogen atoms). The atoms annihilate on contact with matter and must be ‘born’ inside the magnetic trap with low kinetic energies. At the ALPHA experiment, antihydrogen atoms are produced from antiprotons and positrons stored in the form of non-neutral plasmas, where the typical electrostatic potential energy per particle is on the order of electronvolts, more than 104 times the maximum trappable kinetic energy. In November 2010, ALPHA published the observation of 38 antiproton annihilations due to antihydrogen atoms that had been ...

  1. Impulsively Generated Wave Trains in Coronal Structures. II. Effects of Transverse Structuring on Sausage Waves in Pressurelesss Slabs

    Science.gov (United States)

    Li, Bo; Guo, Ming-Zhe; Yu, Hui; Chen, Shao-Xia

    2018-03-01

    Impulsively generated sausage wave trains in coronal structures are important for interpreting a substantial number of observations of quasi-periodic signals with quasi-periods of order seconds. We have previously shown that the Morlet spectra of these wave trains in coronal tubes depend crucially on the dispersive properties of trapped sausage waves, the existence of cutoff axial wavenumbers, and the monotonicity of the dependence of the axial group speed on the axial wavenumber in particular. This study examines the difference a slab geometry may introduce, for which purpose we conduct a comprehensive eigenmode analysis, both analytically and numerically, on trapped sausage modes in coronal slabs with a considerable number of density profiles. For the profile descriptions examined, coronal slabs can trap sausage waves with longer axial wavelengths, and the group speed approaches the internal Alfvén speed more rapidly at large wavenumbers in the cylindrical case. However, common to both geometries, cutoff wavenumbers exist only when the density profile falls sufficiently rapidly at distances far from coronal structures. Likewise, the monotonicity of the group speed curves depends critically on the profile steepness right at the structure axis. Furthermore, the Morlet spectra of the wave trains are shaped by the group speed curves for coronal slabs and tubes alike. Consequently, we conclude that these spectra have the potential for inferring the subresolution density structuring inside coronal structures, although their detection requires an instrumental cadence of better than ∼1 s.

  2. VACUUM TRAP

    Science.gov (United States)

    Gordon, H.S.

    1959-09-15

    An improved adsorption vacuum trap for use in vacuum systems was designed. The distinguishing feature is the placement of a plurality of torsionally deformed metallic fins within a vacuum jacket extending from the walls to the central axis so that substantially all gas molecules pass through the jacket will impinge upon the fin surfaces. T fins are heated by direct metallic conduction, thereby ol taining a uniform temperature at the adeorbing surfaces so that essentially all of the condensible impurities from the evacuating gas are removed from the vacuum system.

  3. Zno Micro/Nanostructures Grown on Sapphire Substrates Using Low-Temperature Vapor-Trapped Thermal Chemical Vapor Deposition: Structural and Optical Properties.

    Science.gov (United States)

    Hu, Po-Sheng; Wu, Cheng-En; Chen, Guan-Lin

    2017-12-21

    In this research, the Zn(C₅H₇O₂)₂·xH₂O-based growth of ZnO micro/nanostructures in a low temperature, vapor-trapped chemical vapor deposition system was attempted to optimize structural and optical properties for potential biomedical applications. By trapping in-flow gas molecules and Zinc vapor inside a chamber tube by partially obstructing a chamber outlet, a high pressure condition can be achieved, and this experimental setup has the advantages of ease of synthesis, being a low temperature process, and cost effectiveness. Empirically, the growth process proceeded under a chamber condition of an atmospheric pressure of 730 torr, a controlled volume flow rate of input gas, N₂/O₂, of 500/500 Standard Cubic Centimeters per Minute (SCCM), and a designated oven temperature of 500 °C. Specifically, the dependence of structural and optical properties of the structures on growth duration and spatially dependent temperature were investigated utilizing scanning electron microscopy, X-ray diffraction (XRD), photoluminescence (PL), and ultraviolet-visible transmission spectroscopy. The experimental results indicate that the grown thin film observed with hexagonal structures and higher structural uniformity enables more prominent structural and optical signatures. XRD spectra present the dominant peaks along crystal planes of (002) and (101) as the main direction of crystallization. In addition, while the structures excited with laser wavelength of 325 nm emit a signature radiation around 380 nm, an ultraviolet lamp with a wavelength of 254 nm revealed distinctive photoluminescence peaks at 363.96 nm and 403.52 nm, elucidating different degrees of structural correlation as functions of growth duration and the spatial gradient of temperature. Transmittance spectra of the structures illustrate typical variation in the wavelength range of 200 nm to 400 nm, and its structural correlation is less significant when compared with PL.

  4. Zno Micro/Nanostructures Grown on Sapphire Substrates Using Low-Temperature Vapor-Trapped Thermal Chemical Vapor Deposition: Structural and Optical Properties

    Directory of Open Access Journals (Sweden)

    Po-Sheng Hu

    2017-12-01

    Full Text Available In this research, the Zn(C5H7O22·xH2O-based growth of ZnO micro/nanostructures in a low temperature, vapor-trapped chemical vapor deposition system was attempted to optimize structural and optical properties for potential biomedical applications. By trapping in-flow gas molecules and Zinc vapor inside a chamber tube by partially obstructing a chamber outlet, a high pressure condition can be achieved, and this experimental setup has the advantages of ease of synthesis, being a low temperature process, and cost effectiveness. Empirically, the growth process proceeded under a chamber condition of an atmospheric pressure of 730 torr, a controlled volume flow rate of input gas, N2/O2, of 500/500 Standard Cubic Centimeters per Minute (SCCM, and a designated oven temperature of 500 °C. Specifically, the dependence of structural and optical properties of the structures on growth duration and spatially dependent temperature were investigated utilizing scanning electron microscopy, X-ray diffraction (XRD, photoluminescence (PL, and ultraviolet-visible transmission spectroscopy. The experimental results indicate that the grown thin film observed with hexagonal structures and higher structural uniformity enables more prominent structural and optical signatures. XRD spectra present the dominant peaks along crystal planes of (002 and (101 as the main direction of crystallization. In addition, while the structures excited with laser wavelength of 325 nm emit a signature radiation around 380 nm, an ultraviolet lamp with a wavelength of 254 nm revealed distinctive photoluminescence peaks at 363.96 nm and 403.52 nm, elucidating different degrees of structural correlation as functions of growth duration and the spatial gradient of temperature. Transmittance spectra of the structures illustrate typical variation in the wavelength range of 200 nm to 400 nm, and its structural correlation is less significant when compared with PL.

  5. Copper(II), cobalt(II) and nickel(II) complexes of juglone: synthesis, structure, DNA interaction and enhanced cytotoxicity.

    Science.gov (United States)

    Tabrizi, Leila; Fooladivanda, Mahrokh; Chiniforoshan, Hossein

    2016-12-01

    Three novel copper(II), cobalt(II), and nickel(II) complexes of juglone (Jug) containing 1,10-phenanthroline (phen) ligand, [M(Jug) 2 (phen)] (M = Cu(II), 1, Co(II), 2, and Ni(II), 3), have been synthesized and characterized using, elemental analysis and spectroscopic studies. Their interactions with calf thymus DNA were investigated using viscosity measurements, UV-visible and fluorescence spectrophotometric methods. The catalytic activities on DNA cleavage of the complexes 1-3 were studied, which copper complex 1 showed better catalyst activity in the DNA cleavage process than complexes 2 and 3. The in vitro cytotoxic potential of the complexes 1-3 against human cervical carcinoma (HeLa), human liver hepatocellular carcinoma (HepG-2), and human colorectal adenocarcinoma (HT-29) cells indicated their promising antitumor activity with quite low IC 50 values in the range of 0.09-1.89 μM, which are 75 times lower than those of cisplatin.

  6. Crystal structures of salicylideneguanylhydrazinium chloride and its copper(II) and cobalt(III) chloride complexes

    International Nuclear Information System (INIS)

    Chumakov, Yu. M.; Tsapkov, V. I.; Bocelli, G.; Antosyak, B. Ya.; Shova, S. G.; Gulea, A. P.

    2006-01-01

    The crystal structures of salicylideneguanylhydrazinium chloride hydrate hemiethanol solvate (I), salicylideneguanylhydrazinium trichloroaquacuprate(II) (II), and bis(salicylideneguanylhydrazino)cobalt(III) chloride trihydrate (III) are determined using X-ray diffraction. The structures of compounds I, II, and III are solved by direct methods and refined using the least-squares procedure in the anisotropic approximation for the non-hydrogen atoms to the final factors R = 0.0597, 0.0212, and 0.0283, respectively. In the structure of compound I, the monoprotonated molecules and chlorine ions linked by hydrogen bonds form layers aligned parallel to the (010) plane. In the structure of compound II, the salicylaldehyde guanylhydrazone cations and polymer chains consisting of trichloroaquacuprate(II) anions are joined by an extended three-dimensional network of hydrogen bonds. In the structure of compound III, the [Co(LH) 2 ] + cations, chloride ions, and molecules of crystallization water are linked together by a similar network

  7. Camera Traps on Wildlife Crossing Structures as a Tool in Gray Wolf (Canis lupus Management - Five-Years Monitoring of Wolf Abundance Trends in Croatia.

    Directory of Open Access Journals (Sweden)

    Lidija Šver

    Full Text Available The conservation of gray wolf (Canis lupus and its coexistence with humans presents a challenge and requires continuous monitoring and management efforts. One of the non-invasive methods that produces high-quality wolf monitoring datasets is camera trapping. We present a novel monitoring approach where camera traps are positioned on wildlife crossing structures that channel the animals, thereby increasing trapping success and increasing the cost-efficiency of the method. In this way we have followed abundance trends of five wolf packs whose home ranges are intersected by a motorway which spans throughout the wolf distribution range in Croatia. During the five-year monitoring of six green bridges we have recorded 28 250 camera-events, 132 with wolves. Four viaducts were monitored for two years, recording 4914 camera-events, 185 with wolves. We have detected a negative abundance trend of the monitored Croatian wolf packs since 2011, especially severe in the northern part of the study area. Further, we have pinpointed the legal cull as probable major negative influence on the wolf pack abundance trends (linear regression, r2 > 0.75, P < 0.05. Using the same approach we did not find evidence for a negative impact of wolves on the prey populations, both wild ungulates and livestock. We encourage strict protection of wolf in Croatia until there is more data proving population stability. In conclusion, quantitative methods, such as the one presented here, should be used as much as possible when assessing wolf abundance trends.

  8. Camera Traps on Wildlife Crossing Structures as a Tool in Gray Wolf (Canis lupus) Management - Five-Years Monitoring of Wolf Abundance Trends in Croatia.

    Science.gov (United States)

    Šver, Lidija; Bielen, Ana; Križan, Josip; Gužvica, Goran

    2016-01-01

    The conservation of gray wolf (Canis lupus) and its coexistence with humans presents a challenge and requires continuous monitoring and management efforts. One of the non-invasive methods that produces high-quality wolf monitoring datasets is camera trapping. We present a novel monitoring approach where camera traps are positioned on wildlife crossing structures that channel the animals, thereby increasing trapping success and increasing the cost-efficiency of the method. In this way we have followed abundance trends of five wolf packs whose home ranges are intersected by a motorway which spans throughout the wolf distribution range in Croatia. During the five-year monitoring of six green bridges we have recorded 28 250 camera-events, 132 with wolves. Four viaducts were monitored for two years, recording 4914 camera-events, 185 with wolves. We have detected a negative abundance trend of the monitored Croatian wolf packs since 2011, especially severe in the northern part of the study area. Further, we have pinpointed the legal cull as probable major negative influence on the wolf pack abundance trends (linear regression, r2 > 0.75, P < 0.05). Using the same approach we did not find evidence for a negative impact of wolves on the prey populations, both wild ungulates and livestock. We encourage strict protection of wolf in Croatia until there is more data proving population stability. In conclusion, quantitative methods, such as the one presented here, should be used as much as possible when assessing wolf abundance trends.

  9. Dynamics of plasma−dust structures formed in a trap created in the narrowing of a current channel in a magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Dzlieva, E. S., E-mail: plasmadust@yandex.ru; Karasev, V. Yu., E-mail: v.karasev@spbu.ru; Pavlov, S. I. [St. Petersburg State University (Russian Federation)

    2016-02-15

    The geometry and dynamics of plasma−dust structures in a longitudinal magnetic field is studied experimentally. The structures are formed in a glow-discharge trap created in the double electric layer produced as a result of discharge narrowing by means of a dielectric insert introduced in the discharge tube. Studies of structures formed in the new type of glow-discharge trap are of interest from the standpoint of future experiments with complex plasmas in superstrong magnetic fields in which the dust component is magnetized. Different types of dielectric inserts were used: conical and plane ones with symmetric and asymmetric apertures. Conditions for the existence of stable dust structures are determined for dust grains of different density and different dispersity. According to the experimental results, the angular velocity of dust rotation is ≥10 s{sup –1}, which is the fastest type of dust motion for all types of discharges in a magnetic field. The rotation is interpreted by analyzing the dynamics of individual dust grains.

  10. Shoot-and-Trap: Use of specific X-ray damage to study structural protein dynamics by temperature-control led cryo-crystallography

    International Nuclear Information System (INIS)

    Colletier, J.P.; Sanson, B.; Weik, M.; Bourgeois, D.; Fournier, D.; Bourgeois, D.; Silman, I.; Sussman, J.L.

    2008-01-01

    Although X-ray crystallography is the most widely used method for macromolecular structure determination, it does not provide dynamical information, and either experimental tricks or complementary experiments must be used to overcome the inherently static nature of crystallographic structures. Here we used specific X-ray damage during temperature-controlled crystallographic experiments at a third-generation synchrotron source to trigger and monitor (Shoot-and-Trap) structural changes putatively involved in an enzymatic reaction. In particular, a non-hydrolyzable substrate analogue of acetylcholinesterase, the 'off-switch' at cholinergic synapses, was radio-cleaved within the buried enzymatic active site. Subsequent product clearance, observed at 150 K but not at 100 K, indicated exit from the active site possibly via a 'backdoor'. The simple strategy described here is, in principle, applicable to any enzyme whose structure in complex with a substrate analogue is available and, therefore, could serve as a standard procedure in kinetic crystallography studies. (authors)

  11. Expandable/Foldable Structures for Habitat, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Folded Structures Company (FSC) has developed an innovative design approach for multi-laminate, primary and secondary structures for planetary habitats that...

  12. Metal Matrix Composite Enchanced Aluminum Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The proposed research pursues a path for reducing structural weight, increasing structural performance, and reducing fabrication cost while also minimizing...

  13. Surface characteristics and electronic structure of photocatalytic reactions on TiO II and doped TiO II nanoparticles

    Science.gov (United States)

    Österlund, L.; Mattsson, A.

    2006-08-01

    A molecular approach to understand the photocatalytic degradation of small organic molecules adsorbed from the gas phase on anatase, rutile and doped TiO II nanoparticles is presented. Using in situ Fourier transform infrared (FTIR) spectroscopy and mass spectrometry the rate determining steps for the photocatalytic degradation of formic acid, acetone and propane are unraveled. Key intermediates are identified and correlated to structural properties of the TiO II nanoparticles. Specifically, stable bridging bidentate carboxylate (R-CO II) and (bi)carbonate species forms preferentially on rutile particles, and are proposed to inhibit the total photodegradation efficiency. In particular, the concentration of R-CO II is found to decrease with increasing size of the anatase particles, and may at least partly explain why Degussa P25 is a good photocatalyst. Means to avoid R-CO II site-blocking is discussed. Improved solar light efficiencies are difficulty to achieve in cation doped TiO II despite higher visible light absorption and stronger adsorbate-surface interactions.

  14. New Mn(II, Ni(II, Cd(II, Pb(II complexes with 2-methylbenzimidazole and other ligands. Synthesis, spectroscopic characterization, crystal structure, magnetic susceptibility and biological activity studies

    Directory of Open Access Journals (Sweden)

    Shayma A. Shaker

    2016-11-01

    Full Text Available Synthesis and characterization of Mn(II, Ni(II, Cd(II and Pb(II mixed ligand complexes of 2-methylbenzimidazole with other ligands have been reported. The structure of the ligands and their complexes was investigated using elemental analysis, IR, UV–Vis, (1H, 13C NMR spectroscopy, molar conductivity and magnetic susceptibility measurements. In all the studies of complexes, the 2-methylbenzimidazole behaves as a neutral monodentate ligand which is coordinated with the metal ions through the N atom. While benzotriazole behaves as a neutral bidentate ligand which is coordinated with the Ni(II ion through the two N atoms. Moreover, the N-acetylglycine behaves as a bidentate ligand which is coordinated with the Mn(II, Ni(II and Pb(II ions through the N atom and the terminal carboxyl oxygen atom. The magnetic and spectral data indicate the tetrahedral geometry for Mn(II complex, irregular tetrahedral geometry for Pb(II complex and octahedral geometry for Ni(II complex. The X-ray single crystal diffraction method was used to confirm a centrosymmetric dinuclear Cd(II complex as each two metal ions are linked by a pair of thiocyanate N = S bridge. Two 2-methylbenzimidazole N-atom donors and one terminal thiocyanate N atom complete a highly distorted square pyramid geometry around the Cd atom. Besides, different cell types were used to determine the inhibitory effect of Mn(II, Ni(II, Cd(II and Pb(II complexes on cell growth using MTT assay. Cd(II complex showed cytotoxic effect on various types of cancer cell lines with different EC50 values.

  15. Synthesis, structure and optical limiting property of Co II, Mn II and Cd II complexes with di-Schiff base and reduced di-Schiff base ligands

    Science.gov (United States)

    Kong, Ling-Yan; Li, Zhen-Wu; Okamura, Taka-aki; Ma, Guo-Hong; Chu, Qian; Zhu, Hui-Fang; Tang, Sing-Hai; Sun, Wei-Yin; Ueyama, Norikazu

    2005-11-01

    Three coordination polymers [Co(L) 2(SCN) 2] ( 1), [Mn(L) 2(SCN) 2] ( 2) and [Cd(H 4L) 2Cl 2] ( 3), were obtained by the reaction of Co II, Mn II, Cd II salts with di-Schiff base ligand N, N'-bis(3-pyridylmethyl)-4,4'-biphenylenedimethyleneimine (L) and its reduced form (H 4L), respectively and their structures were determined by X-ray crystallography. In the solid state, complexes 1 and 2 feature 1D hinged chains, while complex 3 has a 2D network structure. Complex 2 was found to show optical limiting property with a 3 ns pulsed laser at 532 nm in DMF solution.

  16. Reductive trapping of [(OC){sub 5}W-W(CO){sub 5}]{sup 2-} in a mixed-valent Sm{sup II/III} calix[4]pyrrolide sandwich

    Energy Technology Data Exchange (ETDEWEB)

    Deacon, Glen B.; Guo, Zhifang [School of Chemistry, Monash University, VIC (Australia); Junk, Peter C.; Wang, Jun [College of Science and Engineering, James Cook University, Townsville, QLD (Australia)

    2017-07-10

    Reduction of tungsten hexacarbonyl by the divalent samarium(II) complex [Sm{sub 2}(N{sub 4}Et{sub 8})(thf){sub 4}] ((N{sub 4}Et{sub 8}){sup 4-}=meso-octaethylcalix[4]pyrrolide) in toluene at ambient temperature gave the remarkable heteronuclear mixed-valent samarium(II/III)/tungsten complex [{(thf)_2Sm"I"I(N_4Et_8)Sm"I"I"I(thf)}{sub 2}{(μ-OC)_2W_2(CO)_8}], which features the trapping of a rare [W{sub 2}(CO){sub 10}]{sup 2-} anion with an unsupported W-W bond. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Synthesis and structure of copper(II) complexes: Potential cyanide ...

    Indian Academy of Sciences (India)

    ing the oxidase models. The necessity to make progress in developing copper oxidase models requires synthesis of appropriate copper complexes to rationalize the func- tions of such oxidases unequivocally.46–52 Therefore, to study the coordination chemistry of Cu(II) incorpo- rating the new azo ligands,53 HLa and HLb, ...

  18. Chemically distinct coupled Cu(II) dimers: Structure and ...

    Indian Academy of Sciences (India)

    Administrator

    Tridentate Schiff's base prepared from 4-methyl-2-amino pyridine and salicylaldehyde acts as binucleating ligand, coordinating as bidentate with one metal ion and monodentate with the second metal ion. The binuclear Cu(II) complex with a m-acetato group has been prepared as the mono perchlorato salt. Electron ...

  19. Zinc(II) complexes of carboxamide derivatives: Crystal structures ...

    Indian Academy of Sciences (India)

    2.3 Synthesis of zinc(II) complexes 1 and 2. Complexes 1 and 2 were prepared following a gen- eral procedure. The ligand (2.0 mmol, 608 mg of L1 or. 654 mg of L2) was dissolved in dry ethanol by stirring the mixture for 15 minutes. To each of these solutions an ethanolic solution of zinc perchlorate hexahydrate.

  20. Diversity, mobility, and structural and functional evolution of group II introns carrying an unusual 3' extension

    OpenAIRE

    Tourasse, Nicolas J; Stabell, Fredrik B; Kolstø, Anne-Brit

    2011-01-01

    Background Group II introns are widespread genetic elements endowed with a dual functionality. They are catalytic RNAs (ribozymes) that are able of self-splicing and they are also mobile retroelements that can invade genomic DNA. The group II intron RNA secondary structure is typically made up of six domains. However, a number of unusual group II introns carrying a unique extension of 53-56 nucleotides at the 3' end have been identified previously in bacteria of the Bacillu...

  1. Spin–Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes

    Czech Academy of Sciences Publication Activity Database

    Záliš, Stanislav; Lam, Y.; Ch.; Gray, H. B.; Vlček, Antonín

    2015-01-01

    Roč. 54, č. 7 (2015), s. 3491-3500 ISSN 0020-1669 R&D Projects: GA MŠk LH13015 Institutional support: RVO:61388955 Keywords : BINUCLEAR PLATINUM(II) PHOTOCHEMISTRY * DENSITY-FUNCTIONAL THEORY * SPECTROSCOPIC PROPERTIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.820, year: 2015

  2. Synthesis and formation process of SrSO4:Sm3+ phosphors with hierarchical structures and its electron trapping luminescence properties

    International Nuclear Information System (INIS)

    Sun, Jiayue; Sun, Guangchao; Xue, Bing; Cui, Dianpeng

    2013-01-01

    Highlights: •SrSO 4 flower-like structures were synthesized by a aqueous solution route. •The as-prepared SrSO 4 crystals have high crystalline. •The flower-like structures are composed of well aligned microtablets. •SrSO 4 nuclei spontaneous attach by an “oriented attachment” process. •The SrSO 4 crystals have excellent electron trapping luminescence properties. -- Abstract: Novel three-dimensional (3D) flower-like Strontium sulfate (SrSO 4 ) microstructures with hierarchical architecture were successfully fabricated by using Sr(NO 3 ) 2 react with Na 2 SO 4 aqueous solution under ambient conditions at room temperature. The SrSO 4 flower-like microcrystals have a uniform diameter of about 10 μm, which are composed of numerous well-aligned single tablet-like SrSO 4 crystals oriented radially to their center. The growth mechanism of the flower-like hierarchical celestine particles is discussed to obtain a better understanding on their formation process. XRD patterns confirm the single crystal phase of SrSO 4 . In the photoluminescence property investigations of SrSO 4 :Sm 3+ , narrow bands observed are well identified with the electronic transition configurations of Sm 3+ . The temperature-dependent photoluminescence spectra show that the temperature of maximum emission intensity is 25 °C. The thermal stability and electron trapping luminescence properties were also characterized

  3. Structure and Chromosomal Organization of Yeast Genes Regulated by Topoisomerase II.

    Science.gov (United States)

    Joshi, Ricky S; Nikolaou, Christoforos; Roca, Joaquim

    2018-01-03

    Cellular DNA topoisomerases (topo I and topo II) are highly conserved enzymes that regulate the topology of DNA during normal genome transactions, such as DNA transcription and replication. In budding yeast, topo I is dispensable whereas topo II is essential, suggesting fundamental and exclusive roles for topo II, which might include the functions of the topo IIa and topo IIb isoforms found in mammalian cells. In this review, we discuss major findings of the structure and chromosomal organization of genes regulated by topo II in budding yeast. Experimental data was derived from short (10 min) and long term (120 min) responses to topo II inactivation in top-2 ts mutants. First, we discuss how short term responses reveal a subset of yeast genes that are regulated by topo II depending on their promoter architecture. These short term responses also uncovered topo II regulation of transcription across multi-gene clusters, plausibly by common DNA topology management. Finally, we examine the effects of deactivated topo II on the elongation of RNA transcripts. Each study provides an insight into the particular chromatin structure that interacts with the activity of topo II. These findings are of notable clinical interest as numerous anti-cancer therapies interfere with topo II activity.

  4. Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity

    Czech Academy of Sciences Publication Activity Database

    Betanzos-Lara, S.; Nováková, Olga; Deeth, R.J.; Pizarro, A.M.; Clarkson, G.J.; Lišková, Barbora; Brabec, Viktor; Sadler, P.J.; Habtemariam, A.

    2012-01-01

    Roč. 17, č. 7 (2012), s. 1033-1051 ISSN 0949-8257 R&D Projects: GA ČR(CZ) GAP301/10/0598; GA ČR(CZ) GD301/09/H004 Institutional research plan: CEZ:AV0Z50040702 Keywords : ruthenium(II) arene complexes * cytotoxicity * DNA binding Subject RIV: BO - Biophysics Impact factor: 3.353, year: 2012

  5. New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

    Science.gov (United States)

    Tabti, Salima; Djedouani, Amel; Aggoun, Djouhra; Warad, Ismail; Rahmouni, Samra; Romdhane, Samir; Fouzi, Hosni

    2018-03-01

    The reaction of nickel(II), copper(II) and cobalt(II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) leads to a series of new complexes: Ni(L)2(NH3), Cu(L)2(DMF)2 and Co(L)2(H2O). The crystal structure of the Cu(L)2(DMF)2 complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexes were investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH3CN solutions, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couples. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces. HOMO/LUMO energy level and the global reactivity descriptors quantum parameters are also calculated. The electrophilic and nucleophilic potions in the complex surface are theoretically evaluated by molecular electrostatic potential and Mulliken atomic charges analysis.

  6. A computational study of doped olivine structured Cd2GeO4: local defect trapping of interstitial oxide ions.

    Science.gov (United States)

    McSloy, Adam J; Kelly, Paul F; Slater, Peter R; Panchmatia, Pooja M

    2016-09-21

    Computational modelling techniques have been employed to investigate defects and ionic conductivity in Cd 2 GeO 4 . We show due to highly unfavourable intrinsic defect formation energies the ionic conducting ability of pristine Cd 2 GeO 4 is extremely limited. The modelling results suggest trivalent doping on the Cd site as a viable means of promoting the formation of the oxygen interstitial defects. However, the defect cluster calculations for the first time explicitly suggest a strong association of the oxide defects to the dopant cations and tetrahedral units. Defect clustering is a complicated phenomenon and therefore not trivial to assess. In this study the trapping energies are explicitly quantified. The trends are further confirmed by molecular dynamic simulations. Despite this, the calculated diffusion coefficients do suggest an enhanced oxide ion mobility in the doped system compared to the pristine Cd 2 GeO 4 .

  7. Hydration structure and water exchange dynamics of Fe(II) ion in ...

    African Journals Online (AJOL)

    Computer simulation studies of the hydration structure and water exchange dynamics in the first hydration shell for Fe(II) in water are presented. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and angular distributions. The average first-shell hydration structure is ...

  8. Structural classification of acyl-substituted Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry in combination with multivariate analysis.

    Science.gov (United States)

    Bankefors, Johan; Nord, Lars I; Kenne, Lennart

    2008-12-01

    Thirty-eight saponins in two chromatographic fractions (QH-B and QH-C) from Quillaja saponaria Molina have been separated by a two-step high-performance liquid chromatography (HPLC) procedure and investigated by electrospray ionisation ion trap multiple-stage mass spectrometry (ESI-ITMS(n)) in positive ion mode. MS(2) and MS(3) spectra of the compounds were investigated by principal component analysis (PCA) and could be classified by partial least squares - discriminant analysis (PLS-DA) according to the structures of the oligosaccharides at C-3 and C-28 of the saponins. Four minor components with novel structures were found in a previously non-investigated fraction of QH-C. The structures of two of these components, J1 and J1a, were predicted by PLS-DA whereas the structures of the two others, J2 and J3, were only partly predicted. The structures of J1 and J1a were composed of structural elements found in the 34 known saponins whereas a new acyl substituent, not included in the training set used for calibration of the PLS-DA models, was found in J2 and J3, making these two components outliers. The complete structures of the four components were confirmed by monosaccharide analysis, MS(n) data and (1)H NMR spectroscopy.

  9. Syntheses, Crystal Structures and Thermal Behaviors of Two Supramolecular Salamo-Type Cobalt(II and Zinc(II Complexes

    Directory of Open Access Journals (Sweden)

    Gang Li

    2017-07-01

    Full Text Available This paper reports the syntheses of two new complexes, [Co(L1(H2O2] (1 and [{Zn(L2(μ-OAcZn(n-PrOH}2] (2, from asymmetric halogen-substituted Salamo-type ligands H2L1 and H3L2, respectively. Investigation of the crystal structure of complex 1 reveals that the complex includes one Co(II ion, one (L12− unit and two coordinated water molecules. Complex 1 shows slightly distorted octahedral coordination geometry, forming an infinite 2D supramolecular structure by intermolecular hydrogen bond and π–π stacking interactions. Complex 2 contains four Zn(IIions, two completely deprotonated (L23− moieties, two coordinated μ-OAc− ions and n-propanol molecules. The Zn(II ions in complex 2 display slightly distorted trigonal bipyramidal or square pyramidal geometries.

  10. Crystal structure of bis(N,N,N′,N′-tetramethylguanidinium tetrachloridocuprate(II

    Directory of Open Access Journals (Sweden)

    Mamadou Ndiaye

    2016-07-01

    Full Text Available In the structure of the title salt, (C5H14N32[CuCl4], the CuII atom in the anion lies on a twofold rotation axis. The tetrachloridocuprate(II anion adopts a flattened tetrahedral coordination environment and interacts electrostatically with the tetramethylguanidinium cation. The crystal packing is additionally consolidated through N—H...Cl and C—H...Cl hydrogen bonds, resulting in a three-dimensional network structure.

  11. Reflexive Aero Structures for Enhanced Survivability, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Cornerstone Research Group Inc. (CRG) will develop an advanced reflexive structure technology system to increase the survivability of future systems constructed of...

  12. Refractory Coated/Lined Low Density Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This project addresses the development of refractory coated or lined low density structures applicable for advanced future propulsion system technologies. The...

  13. Structural and biochemical characterization of the type-II LOG protein from Streptomyces coelicolor A3.

    Science.gov (United States)

    Seo, Hogyun; Kim, Kyung-Jin

    2018-03-29

    Streptomyces coelicolor A3 contains Sc5140, a gene coding for poorly understood bacterial LOG-like protein. In this study, we determined the crystal structure of Sc5140 and found it resembles the overall structure of other type-II LOGs. In addition, Sc5140 exhibited phosphoribohydrolase activity against adenosine monophosphate (AMP), indicating that it had the same function as known type-II LOGs. Based on these results, we designated Sc5140 as ScLOGII. We performed docking calculations of AMP into the ScLOGII structure, which suggested the mode of binding for type-II LOG with their AMP substrate. The ScLOGII structure uniquely exhibited a long tail-like structure at the N-terminus that was involved in hexamerization of the protein; the disordered N-terminal region (DNR). Truncation of DNR in ScLOGII negatively affected both the phosphoribohydrolase activity and the oligomerization of the protein, suggesting that this region functioned in enzyme stabilization. However, results from truncation experiments using ScLOGII and CgLOGII, a type-II LOG homologue from Corynebacterium glutamicum, were quite different, leaving uncertainty regarding the general functions of DNR in type-II LOGs. Overall, the current structural work may help in understand the significance of type-II LOG protein at the molecular level. Copyright © 2018 Elsevier Inc. All rights reserved.

  14. Dissociation behavior of methane--ethane mixed gas hydrate coexisting structures I and II.

    Science.gov (United States)

    Kida, Masato; Jin, Yusuke; Takahashi, Nobuo; Nagao, Jiro; Narita, Hideo

    2010-09-09

    Dissociation behavior of methane-ethane mixed gas hydrate coexisting structures I and II at constant temperatures less than 223 K was studied with use of powder X-ray diffraction and solid-state (13)C NMR techniques. The diffraction patterns at temperatures less than 203 K showed both structures I and II simultaneously convert to Ih during the dissociation, but the diffraction pattern at temperatures greater than 208 K showed different dissociation behavior between structures I and II. Although the diffraction peaks from structure II decreased during measurement at constant temperatures greater than 208 K, those from structure I increased at the initial step of dissociation and then disappeared. This anomalous behavior of the methane-ethane mixed gas hydrate coexisting structures I and II was examined by using the (13)C NMR technique. The (13)C NMR spectra revealed that the anomalous behavior results from the formation of ethane-rich structure I. The structure I hydrate formation was associated with the dissociation rate of the initial methane-ethane mixed gas hydrate.

  15. Structure of ruthenium(II) complexes with coproporphyrin I tetraethyl ester

    Science.gov (United States)

    Zverev, S. A.; Andreev, S. V.; Zamilatskov, I. A.; Kurochkina, N. M.; Tyurin, V. S.; Senchikhin, I. N.; Ponomarev, G. V.; Erzina, D. R.; Chernyshev, V. V.

    2017-08-01

    The reaction between coproporphyrin I tetraethyl ester and ruthenium(II) dodecacarbonyl in toluene is investigated. The formation of two different products, complexes 2 and 3 of ruthenium(II) with coproporphyrin I tetraethyl ester, studied by means of mass spectrometry, electronic absorption spectroscopy, NMR, X-ray diffraction, and thermogravimetric analysis, is revealed. Structures are proposed for the products, of which ( 2) is a monocarbonyl complex of ruthenium(II) porphyrin that exists as a coordination polymer formed owing to intermolecular axial bonding between the oxygen atoms of carboethoxyl groups and ruthenium(II). The structure proposed for second product ( 3) is in the form of the corresponding monomer of a monocarbonyl complex of ruthenium(II) porphyrin. It is established that polymeric complex 2 transforms into monomeric complex 3 when it is heating in pyridine.

  16. Purdue Plane Structures Analyzer II : a computerized wood engineering system

    Science.gov (United States)

    S. K. Suddarth; R. W. Wolfe

    1984-01-01

    The Purdue Plane Structures Analyzer (PPSA) is a computer program developed specifically for the analysis of wood structures. It uses recognized analysis procedures, in conjunction with recommendations of the 1982 National Design Specification for Wood Construction, to determine stresses and deflections of wood trusses and frames. The program offers several options for...

  17. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  18. Time-resolved in situ neutron diffraction studies of gas hydrate: transformation of structure II (sII) to structure I (sI).

    Science.gov (United States)

    Halpern, Y; Thieu, V; Henning, R W; Wang, X; Schultz, A J

    2001-12-26

    We report the in situ observation from diffraction data of the conversion of a gas hydrate with the structure II (sII) lattice to one with the structure I (sI) lattice. Initially, the in situ formation, dissociation, and reactivity of argon gas clathrate hydrate was investigated by time-of-flight neutron powder diffraction at temperatures ranging from 230 to 263 K and pressures up to 5000 psi (34.5 MPa). These samples were prepared from deuterated ice crystals and transformed to hydrate by pressurizing the system with argon gas. Complete transformation from D(2)O ice to sII Ar hydrate was observed as the sample temperature was slowly increased through the D(2)O ice melting point. The transformation of sII argon hydrate to sI hydrate was achieved by removing excess Ar gas and exposing the hydrate to liquid CO(2) by pressurizing the Ar hydrate with CO(2). Results suggest the sI hydrate formed from CO(2) exchange in argon sII hydrate is a mixed Ar/CO(2) hydrate. The proposed exchange mechanism is consistent with clathrate hydrate being an equilibrium system in which guest molecules are exchanging between encapsulated molecules in the solid hydrate and free molecules in the surrounding gas or liquid phase.

  19. Crystal structure of the sweet-tasting protein thaumatin II at 1.27 A

    International Nuclear Information System (INIS)

    Masuda, Tetsuya; Ohta, Keisuke; Tani, Fumito; Mikami, Bunzo; Kitabatake, Naofumi

    2011-01-01

    Highlights: → X-ray crystallographic structure of sweet-tasting protein, thaumatin II, was determined at a resolution of 1.27 A. → The overall structure of thaumatin II is similar to that of thaumatin I, but a slight shift of the Cα atom of G96 in thaumatin II was observed. → The side chain of two critical residues, 67 and 82, for sweetness was modeled in two alternative conformations. → The flexibility and fluctuation of side chains at 67 and 82 seems to be suitable for interaction of thaumatin molecules with sweet receptors. -- Abstract: Thaumatin, an intensely sweet-tasting protein, elicits a sweet taste sensation at 50 nM. Here the X-ray crystallographic structure of one of its variants, thaumatin II, was determined at a resolution of 1.27 A. Overall structure of thaumatin II is similar to thaumatin I, but a slight shift of the Cα atom of G96 in thaumatin II was observed. Furthermore, the side chain of residue 67 in thaumatin II is highly disordered. Since residue 67 is one of two residues critical to the sweetness of thaumatin, the present results suggested that the critical positive charges at positions 67 and 82 are disordered and the flexibility and fluctuation of these side chains would be suitable for interaction of thaumatin molecules with sweet receptors.

  20. Crystal structure of the sweet-tasting protein thaumatin II at 1.27 A

    Energy Technology Data Exchange (ETDEWEB)

    Masuda, Tetsuya, E-mail: t2masuda@kais.kyoto-u.ac.jp [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan); Ohta, Keisuke; Tani, Fumito [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan); Mikami, Bunzo [Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Kitabatake, Naofumi [Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department Natural Resources, Graduate School of Global Environmental Studies, Kyoto University, Uji, Kyoto 611-0011 (Japan)

    2011-07-08

    Highlights: {yields} X-ray crystallographic structure of sweet-tasting protein, thaumatin II, was determined at a resolution of 1.27 A. {yields} The overall structure of thaumatin II is similar to that of thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. {yields} The side chain of two critical residues, 67 and 82, for sweetness was modeled in two alternative conformations. {yields} The flexibility and fluctuation of side chains at 67 and 82 seems to be suitable for interaction of thaumatin molecules with sweet receptors. -- Abstract: Thaumatin, an intensely sweet-tasting protein, elicits a sweet taste sensation at 50 nM. Here the X-ray crystallographic structure of one of its variants, thaumatin II, was determined at a resolution of 1.27 A. Overall structure of thaumatin II is similar to thaumatin I, but a slight shift of the C{alpha} atom of G96 in thaumatin II was observed. Furthermore, the side chain of residue 67 in thaumatin II is highly disordered. Since residue 67 is one of two residues critical to the sweetness of thaumatin, the present results suggested that the critical positive charges at positions 67 and 82 are disordered and the flexibility and fluctuation of these side chains would be suitable for interaction of thaumatin molecules with sweet receptors.

  1. Quantifiable and Reliable Structural Health Management Systems, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Under Project Constellation, NASA is developing a new generation of spacecraft for human spaceflight. A significant percentage of the structures used in these...

  2. Structural Integrity Inspection and Visualization System, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Based on the successful feasibility demonstration in Phase I, Physical Optics Corporation (POC) proposes to continue the development of a novel Structural Integrity...

  3. New Analysis and Theory of Deployable Folded Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — A recently developed mathematical folding theory has great value for deployable space structures and in situ manufacture of large beams, panels and cylinders. The...

  4. Passive Wireless Sensor System for Structural Health Monitoring, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Albido proposes to develop a Passive Wireless Sensor System for Structural Health Monitoring capable of measuring high-bandwidth temperature and strain of space and...

  5. Rational assembly of Pb(II)/Cd(II)/Mn(II) coordination polymers based on flexible V-shaped dicarboxylate ligand: Syntheses, helical structures and properties

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Gao-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Liu, Chong-Bo, E-mail: cbliu@nchu.edu.cn [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Liu, Hong [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Robbins, Julianne; Zhang, Z. John [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Yin, Hong-Shan [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Wen, Hui-Liang [State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang 330047 (China); Wang, Yu-Hua [School of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063 (China)

    2015-05-15

    Six new coordination polymers, namely, [Pb(L)(H{sub 2}O)] (1), [Pb(L)(phen)] (2), [Pb{sub 2}(L){sub 2}(4,4′-bipy){sub 0.5}] (3), [Cd(L)(phen)] (4), [Cd(L)(4,4′-bipy)]·H{sub 2}O (5) and [Mn(L)(4,4′-bipy)]·H{sub 2}O (6) have been synthesized by the hydrothermal reaction of 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid (H{sub 2}L) with Pb(II)/Cd(II)/Mn(II) in the presence of ancillary ligands 4,4′-bipyridine (4,4′-bipy) or 1,10-phenanthroline (phen). Complexes 1 and 4–6 exhibit 2-D structures, and complexes 2–3 display 3-D frameworks, of which L{sup 2−} ligands join metal ions to single-stranded helical chains of 1, 3–6 and double-stranded helical chains of 2. Complexes 2 and 3 also contain double-stranded Metal–O helices. Topology analysis reveals that complexes 1 and 4 both represent 4-connected sql net, 2 represents 6-connected pcu net, 3 exhibits a novel (3,12)-connected net, while 5 and 6 display (3,5)-connected gek1 net. The six complexes exhibit two kinds of inorganic–organic connectivities: I{sup 0}O{sup 2} for 1, 4–6, and I{sup 1}O{sup 2} for 2–3. The photoluminescent properties of 4–5 and the magnetic properties of 6 have been investigated. - Graphical abstract: Six new Pb(II)/Cd(II)/Mn(II) coordination polymers with helical structures based on flexible V-shaped dicarboxylate ligand have been synthesized and structurally characterized. Photoluminescent and magnetic properties have been investigated. - Highlights: • Six novel M(II) coordination polymers with 2,2′-[hexafluoroisopropylidenebis(p-phenyleneoxy)]diacetic acid and N-donor ligands. • Complexes 1–6 show diverse intriguing helical characters. • The luminescent properties of complexes 1–5 were investigated. • Complex 6 shows antiferromagnetic coupling.

  6. Structure-preserving algorithms for oscillatory differential equations II

    CERN Document Server

    Wu, Xinyuan; Shi, Wei

    2015-01-01

    This book describes a variety of highly effective and efficient structure-preserving algorithms for second-order oscillatory differential equations. Such systems arise in many branches of science and engineering, and the examples in the book include systems from quantum physics, celestial mechanics and electronics. To accurately simulate the true behavior of such systems, a numerical algorithm must preserve as much as possible their key structural properties: time-reversibility, oscillation, symplecticity, and energy and momentum conservation. The book describes novel advances in RKN methods, ERKN methods, Filon-type asymptotic methods, AVF methods, and trigonometric Fourier collocation methods.  The accuracy and efficiency of each of these algorithms are tested via careful numerical simulations, and their structure-preserving properties are rigorously established by theoretical analysis. The book also gives insights into the practical implementation of the methods. This book is intended for engineers and sc...

  7. A structure-derived snap-trap mechanism of a multispecific serpin from the dysbiotic human oral microbiome.

    Science.gov (United States)

    Goulas, Theodoros; Ksiazek, Miroslaw; Garcia-Ferrer, Irene; Sochaj-Gregorczyk, Alicja M; Waligorska, Irena; Wasylewski, Marcin; Potempa, Jan; Gomis-Rüth, F Xavier

    2017-06-30

    Enduring host-microbiome relationships are based on adaptive strategies within a particular ecological niche. Tannerella forsythia is a dysbiotic member of the human oral microbiome that inhabits periodontal pockets and contributes to chronic periodontitis. To counteract endopeptidases from the host or microbial competitors, T. forsythia possesses a serpin-type proteinase inhibitor called miropin. Although serpins from animals, plants, and viruses have been widely studied, those from prokaryotes have received only limited attention. Here we show that miropin uses the serpin-type suicidal mechanism. We found that, similar to a snap trap, the protein transits from a metastable native form to a relaxed triggered or induced form after cleavage of a reactive-site target bond in an exposed reactive-center loop. The prey peptidase becomes covalently attached to the inhibitor, is dragged 75 Å apart, and is irreversibly inhibited. This coincides with a large conformational rearrangement of miropin, which inserts the segment upstream of the cleavage site as an extra β-strand in a central β-sheet. Standard serpins possess a single target bond and inhibit selected endopeptidases of particular specificity and class. In contrast, miropin uniquely blocked many serine and cysteine endopeptidases of disparate architecture and substrate specificity owing to several potential target bonds within the reactive-center loop and to plasticity in accommodating extra β-strands of variable length. Phylogenetic studies revealed a patchy distribution of bacterial serpins incompatible with a vertical descent model. This finding suggests that miropin was acquired from the host through horizontal gene transfer, perhaps facilitated by the long and intimate association of T. forsythia with the human gingiva. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  8. Poverty and Family Structure - Phase II | CRDI - Centre de ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Understanding the dynamics of change in family structure is critical in poverty diagnosis, particularly in the context of current global economic and financial crises. The first of three panel surveys was carried out under project 102303. This grant will support the second. Researchers will endeavor to interview all individuals ...

  9. Structural equations for Killing tensors of order two. II

    International Nuclear Information System (INIS)

    Hauser, I.; Malhiot, R.J.

    1975-01-01

    In a preceding paper, a new form of the structural equations for any Killing tensor of order two have been derived; these equations constitute a system analogous to the Killing vector equations Nabla/sub alpha/ K/sub beta/ = ω/sub alpha beta/ = -ω/sub beta alpha/ and Nabla/sub gamma/ ω/sub alpha beta = R/sub alpha beta gamma delta/ K/sup delta/. The first integrability condition for the Killing tensor structural equations is now derived. The structural equations and the integrability condition have forms which can readily be expressed in terms of a null tetrad to furnish a Killing tensor parallel of the Newman--Penrose equations; this is briefly described. The integrability condition implies the new result, for any given space--time, that the dimension of the set of second-order Killing tensors attains its maximum possible value of 50 only if the space--time is of constant curvature. Potential applications of the structural equations are discussed

  10. Syntheses, structures and luminescence behaviour of some zinc (II ...

    Indian Academy of Sciences (India)

    ... cooperative intermolecular O-H⋯O and C-H⋯F hydrogen bonds affording a 1D chain. The individual units of 2 are packed by ⋯ and anion⋯ interactions to form a 2D sheet structure. The complexes show reasonable thermal stabilities and display intraligand → ∗ fluorescence in solid state at room temperature.

  11. Molecular structure and DFT investigations on new cobalt(II ...

    Indian Academy of Sciences (India)

    and the new [Co(btmgn)Cl2] complex were charac- terized using different spectroscopic techniques. The. X-ray structure of the [Co(btmgn)Cl2] complex is deter- mined. The electronic and spectroscopic aspects of the ligands as well as the [Co(btmgn)Cl2] were discussed with the aid of DFT quantum chemical calculations.

  12. The crystal structure of the phosphatidylinositol 4-kinase II alpha

    Czech Academy of Sciences Publication Activity Database

    Bäumlová, Adriana; Chalupská, Dominika; Rozycki, B.; Jovic, M.; Wisniewski, E.; Klíma, Martin; Dubánková, Anna; Kloer, D. P.; Nencka, Radim; Balla, T.; Bouřa, Evžen

    2014-01-01

    Roč. 15, č. 10 (2014), s. 1085-1092 ISSN 1469-221X R&D Projects: GA MŠk LO1302 EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : crystal structure * kinase * membrane * Monte Carlo simulations * phosphatidyl inositol Subject RIV: CE - Biochemistry Impact factor: 9.055, year: 2014

  13. Structural studies on a non-toxic homologue of type II RIPs from ...

    Indian Academy of Sciences (India)

    Structural studies on a non-toxic homologue of type II RIPs from bitter gourd: Molecular basis of non-toxicity, conformational selection and glycan structure. MS accepted http://www.ias.ac.in/jbiosci. THYAGESHWAR CHANDRAN, ALOK SHARMA and M VIJAYAN. J. Biosci. 40(5), October 2015, 929–941, © Indian Academy of ...

  14. I. Structural studies of termite defense secretions. II. Structural studies of natural products of marine nudibranchs. [Kempene, tridachione

    Energy Technology Data Exchange (ETDEWEB)

    Solheim, B.A.

    1977-12-01

    Three families of termites have the ability to produce a sticky secretion that envelopes and immobilizes the enemy. In the family Termitidae the secretion contains the diterpenoid hydrocarbons, kempene I and kempene II. The molecular structure of kempene II from the termite, Nasutitermes kempae, is described in detail. Another species of termite, Cubitermes umbratus, contained the diterpenoid hydrocarbon biflora-4,10-19,15-triene in the secretion and this compound is described. Studies were also conducted on the mucous secretion of the pedal gland of the marine nudibranch, Tidachiella diomedea. Tridachione, a substituted ..gamma..-pyrone, was isolated in the pure state and its molecular structure is described in detail. (HLW)

  15. Crystal structure of cis-tetraaquadichloridocobalt(II sulfolane disolvate

    Directory of Open Access Journals (Sweden)

    Mhamed Boudraa

    2015-02-01

    Full Text Available In the title compound, [CoCl2(H2O4]·2C4H8SO2, the CoII cation is located on the twofold rotation axis and is coordinated by four water molecules and two adjacent chloride ligands in a slightly distorted octahedral coordination environment. The cisoid angles are in the range 83.27 (5–99.66 (2°. The three transoid angles deviate significantly from the ideal linear angle. The crystal packing can be described as a linear arrangement of complex units along c formed by bifurcated O—H...Cl hydrogen bonds between two water molecules from one complex unit towards one chloride ligand of the neighbouring complex. Two solvent molecules per complex are attached to this infinite chain via O—H...O hydrogen bonds in which water molecules act as the hydrogen-bond donor and sulfolane O atoms as the hydrogen-bond acceptor sites.

  16. Syntheses, structures and photoelectric properties of a series of Cd(II)/Zn(II) coordination polymers and coordination supramolecules

    International Nuclear Information System (INIS)

    Jin Jing; Han Xiao; Meng Qin; Li Dan; Chi Yuxian; Niu Shuyun

    2013-01-01

    Five Cd(II)/Zn(II) complexes [Cd(1,2-bdc)(pz) 2 (H 2 O)] n (1), [Cd1Cd2(btec)(H 2 O) 6 ] n (2), [Cd(3,4-pdc) (H 2 O)] n (3), [Zn(2,5-pdc)(H 2 O) 4 ]·2H 2 O (4) and { [Zn(2,5-pdc)(H 2 O) 2 ]·H 2 O} n (5) (H 2 bdc=1,2-benzenedicarboxylic acid, pz=pyrazole, H 4 btec=1,2,4,5-benzenetetracarboxylic acid, H 2 pdc=pyridine-dicarboxylic acid) were hydrothermally synthesized and characterized by single-crystal X-ray diffraction, surface photovoltage spectroscopy, XRD, TG analysis, IR and UV–vis spectra and elemental analysis. Structural analyses show that complexes 1–3 are 1D, 2D and 3D Cd(II) coordination polymers, respectively. Complex 4 is a mononuclear Zn(II) complex. Complex 5 is a 3D Zn(II) coordination polymer. The surface photoelectric properties of complexes were investigated by SPS. The results indicate that all complexes exhibit photoelectric responses in the range of 300–600 nm, which reveals that they all possess certain photoelectric conversion properties. By the comparative analyses, it can be found that the species and coordination micro-environment of central metal ion, the species and property of ligands affect the intensity and scope of photoelectric response. - Graphical abstract: Five Cd(II)/Zn(II) complexes have been hydrothermally synthesized and characterized. The photoelectric properties were studied with SPS. The species and coordination micro-environment of central metal ion, the species and property of ligands all affect the photoelectric responses. Highlights: ► Five Cd/Zn complexes have been synthesized and characterized. ► The SPS results indicate they possess obvious photoelectric conversion property. ► The species and coordination environment of central metal ion affect SPS. ► The species and property of ligands affect SPS. ► By the energy-band theory and the crystal filed theory, the SPS are analyzed and assigned.

  17. Novel light trapping scheme for thin crystalline cells utilizing deep structures on both wafer sides [solar cells

    DEFF Research Database (Denmark)

    Jørgensen, Anders Michael; Clausen, Thomas; Leistiko, Otto

    1998-01-01

    62 times the average thickness. The structure consists of deep (-200 μm) inverted pyramids on the front side and deep (-200 μm) truncated pyramids with eight sides on the back. The structure is realized in crystalline silicon by wet chemical etching using potassium hydroxide (KOH) and isopropanol...

  18. Dimers on surface graphs and spin structures. II

    DEFF Research Database (Denmark)

    Cimasoni, David; Reshetikhin, Nicolai

    2009-01-01

    In a previous paper [3], we showed how certain orientations of the edges of a graph Γ embedded in a closed oriented surface Σ can be understood as discrete spin structures on Σ. We then used this correspondence to give a geometric proof of the Pfaffian formula for the partition function of the di......In a previous paper [3], we showed how certain orientations of the edges of a graph Γ embedded in a closed oriented surface Σ can be understood as discrete spin structures on Σ. We then used this correspondence to give a geometric proof of the Pfaffian formula for the partition function...... model as a quantum field theory on surface graphs....

  19. Ideal triangulations of 3-manifolds II: taut and angle structures

    OpenAIRE

    Kang, Ensil; Rubinstein, J. Hyam

    2005-01-01

    This is the second in a series of papers in which we investigate ideal triangulations of the interiors of compact 3-manifolds with tori or Klein bottle boundaries. Such triangulations have been used with great effect, following the pioneering work of Thurston. Ideal triangulations are the basis of the computer program SNAPPEA of Weeks and the program SNAP of Coulson, Goodman, Hodgson and Neumann. Casson has also written a program to find hyperbolic structures on such 3-manifolds, by solving T...

  20. Copper(II) complexes of salicylaldehyde hydrazones: synthesis, structure, and DNA interaction.

    Science.gov (United States)

    Wu, La-Mei; Teng, Han-Bing; Ke, Xian-Bing; Xu, Wen-Jin; Su, Jiang-Tao; Liang, Shu-Cai; Hu, Xian-Ming

    2007-09-01

    Three hydrazone ligands, H2L1-H2L3, made from salicylaldehyde and ibuprofen- or naproxen-derived hydrazides, were prepared and transformed into the corresponding copper(II) complexes [Cu(II)L1] x H2O, [Cu(II)L2], and [(Cu(II))2(L3)2] x H2O x DMF (Scheme). The X-ray crystal structure of the last-mentioned complex was solved (Fig. 1), showing a square-planar complexation geometry, and the single units were found to form a one-dimensional chain structure (Fig. 2). The interactions of these complexes with CT-DNA were studied by different techniques, indicating that they all bind to DNA by classical and/or non-classical intercalation modes.

  1. Crystal structure of lead(II tartrate: a redetermination

    Directory of Open Access Journals (Sweden)

    Matthias Weil

    2015-01-01

    Full Text Available Single crystals of poly[μ4-tartrato-κ6O1,O3:O1′:O2,O4:O4′-lead], [Pb(C4H4O6]n, were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002. Acta Cryst. C58, m596–m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb2+ cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb2+ cations. The resulting three-dimensional framework is stabilized by O—H...O hydrogen bonds between the OH groups of one tartrate anion and the carboxylate O atoms of adjacent anions.

  2. Type-II Quantum Dot Nanowire Structures with Large Oscillator Strengths for Optical Quantum Gating Applications

    DEFF Research Database (Denmark)

    Taherkhani, Masoomeh; Gregersen, Niels; Willatzen, Morten

    2017-01-01

    The exciton oscillator strength (OS) in type-II quantum dot (QD) nanowires is calculated by using a fast and efficient method. We propose a new structure in Double-Well QD (DWQD) nanowire that considerably increases OS of type-II QDs which is a key parameter in optical quantum gating in the stimu...... in the stimulated Raman adiabatic passage (STIRAP) process [1] for implementing quantum gates....

  3. Preheating after multifield inflation with nonminimal couplings. II. Resonance structure

    Science.gov (United States)

    DeCross, Matthew P.; Kaiser, David I.; Prabhu, Anirudh; Prescod-Weinstein, Chanda; Sfakianakis, Evangelos I.

    2018-01-01

    This is the second in a series of papers on preheating in inflationary models comprised of multiple scalar fields coupled nonminimally to gravity. In this paper, we work in the rigid-spacetime approximation and consider field trajectories within the single-field attractor, which is a generic feature of these models. We construct the Floquet charts to find regions of parameter space in which particle production is efficient for both the adiabatic and isocurvature modes, and analyze the resonance structure using analytic and semianalytic techniques. Particle production in the adiabatic direction is characterized by the existence of an asymptotic scaling solution at large values of the nonminimal couplings, ξI≫1 , in which the dominant instability band arises in the long-wavelength limit, for comoving wave numbers k →0 . However, the large-ξI regime is not reached until ξI≥O (100 ). In the intermediate regime, with ξI˜O (1 - 10 ) , the resonance structure depends strongly on wave number and couplings. The resonance structure for isocurvature perturbations is distinct and more complicated than its adiabatic counterpart. An intermediate regime, for ξI˜O (1 - 10 ) , is again evident. For large values of ξI, the Floquet chart consists of densely spaced, nearly parallel instability bands, suggesting a very efficient preheating behavior. The increased efficiency arises from features of the nontrivial field-space manifold in the Einstein frame, which itself arises from the fields' nonminimal couplings in the Jordan frame, and has no analog in models with minimal couplings. Quantitatively, the approach to the large-ξI asymptotic solution for isocurvature modes is slower than in the case of the adiabatic modes.

  4. Structural evolution of Lake Superior II: Eastern basin

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, D.J. (Lamont Doherty Geological Observatory, Palisades, NY (United States)); Coakley, B.J.; Wang, H.F. (Univ. of Wisconsin, Madison, WI (United States). Dept. of Geology and Geophysics)

    1992-01-01

    The authors have interpreted 1,400 km of industry and government multichannel seismic reflection data from eastern Lake Superior. Seismic sequences have been identified by using reflection character and reflector terminations and truncations. This framework, coupled with outcrop information, has allowed them to assign lithologic units to some of these reflectors and reconstruct the timing and geometry of structures within the basin. The authors have mapped the Base Jacobsville-Bayfield Group/Top oronto Group, Base oronto Group/Top Keweenawan volcanics, and Basement as well as several reflectors internal to these groups. Integration of gravity and magnetic data with the seismic grid permits regional mapping of faults and folds between seismic lines. In the eastern part of the basin, high-angle basement-involved reverse faults, such as the southeastern combination of the Keweenaw fault, trend NNW-SSE, while broad folds trend E-W. The Keweenaw fault is a complex structural zone and, in the Manitou Island region, steeply-dipping reflectors with abrupt dip reversals indicate a transpressive flower structure. Reactivation of the Keweenaw fault along the southern margin of the basin has rotated and uplifted the basin fill. This region is where the unconformity on top of the Oronto Group is best developed and shows that much of the compressive motion on this fault system occurred post-Oronto and syn-Jacobsville as the top of Jacobsville Group reflector is only slightly deformed. The stratal relationships seen in the seismic data suggest that compressive deformation was synchronous with Oronto and early Jacobsville deposition.

  5. Differential transmembrane domain GXXXG motif pairing impacts major histocompatibility complex (MHC) class II structure.

    Science.gov (United States)

    Dixon, Ann M; Drake, Lisa; Hughes, Kelly T; Sargent, Elizabeth; Hunt, Danielle; Harton, Jonathan A; Drake, James R

    2014-04-25

    Major histocompatibility complex (MHC) class II molecules exhibit conformational heterogeneity, which influences their ability to stimulate CD4 T cells and drive immune responses. Previous studies suggest a role for the transmembrane domain of the class II αβ heterodimer in determining molecular structure and function. Our previous studies identified an MHC class II conformer that is marked by the Ia.2 epitope. These Ia.2(+) class II conformers are lipid raft-associated and able to drive both tyrosine kinase signaling and efficient antigen presentation to CD4 T cells. Here, we establish that the Ia.2(+) I-A(k) conformer is formed early in the class II biosynthetic pathway and that differential pairing of highly conserved transmembrane domain GXXXG dimerization motifs is responsible for formation of Ia.2(+) versus Ia.2(-) I-A(k) class II conformers and controlling lipid raft partitioning. These findings provide a molecular explanation for the formation of two distinct MHC class II conformers that differ in their inherent ability to signal and drive robust T cell activation, providing new insight into the role of MHC class II in regulating antigen-presenting cell-T cell interactions critical to the initiation and control of multiple aspects of the immune response.

  6. Crystal structure of CobK reveals strand-swapping between Rossmann-fold domains and molecular basis of the reduced precorrin product trap.

    Science.gov (United States)

    Gu, Shuang; Sushko, Oleksandr; Deery, Evelyne; Warren, Martin J; Pickersgill, Richard W

    2015-11-30

    CobK catalyzes the essential reduction of the precorrin ring in the cobalamin biosynthetic pathway. The crystal structure of CobK reveals that the enzyme, despite not having the signature sequence, comprises two Rossmann fold domains which bind coenzyme and substrate respectively. The two parallel β-sheets have swapped their last β-strands giving a novel sheet topology which is an interesting variation on the Rossmann-fold. The trapped ternary complex with coenzyme and product reveals five conserved basic residues that bind the carboxylates of the tetrapyrrole tightly anchoring the product. A loop, disordered in both the apoenzyme and holoenzyme structures, closes around the product further tightening binding. The structure is consistent with a mechanism involving protonation of C18 and pro-R hydride transfer from NADPH to C19 of precorrin-6A and reveals the interactions responsible for the specificity of CobK. The almost complete burial of the reduced precorrin product suggests a remarkable form of metabolite channeling where the next enzyme in the biosynthetic pathway triggers product release.

  7. Charge decay characteristics of silicon-oxide-nitride-oxide-silicon structure at elevated temperatures and extraction of the nitride trap density distribution

    Science.gov (United States)

    Kim, Tae Hun; Sim, Jae Sung; Lee, Jong Duk; Shin, Hyung Cheol; Park, Byung-Gook

    2004-07-01

    We investigated the charge decay characteristics of a silicon-oxide-nitride-oxide-silicon type nonvolatile memory at elevated temperatures. Based on the amphoteric trap model and the thermal emission model of the trapped charge, we propose an advanced charge decay model which includes the effect of the bottom oxide, and apply it to extraction of the trap density distribution in energy levels of the nitride layer. The samples prepared have nitride films deposited simultaneously and are classified into two groups according to the thickness of the bottom oxide. The trap density distributions extracted from two groups showed good consistency.

  8. Electronic Structure of Rare-Earth Metals. II. Positron Annihilation

    DEFF Research Database (Denmark)

    Williams, R. W.; Mackintosh, Allan

    1968-01-01

    The angular correlation of the photons emitted when positrons annihilate with electrons has been studied in single crystals of the rare-earth metals Y, Gd, Tb, Dy, Ho, and Er, and in a single crystal of an equiatomic alloy of Ho and Er. A comparison of the results for Y with the calculations...... of Loucks shows that the independent-particle model gives a good first approximation to the angular distribution, although correlation effects probably smear out some of the structure. The angular distributions from the heavy rare-earth metals are very similar to that from Y and can be understood...... qualitatively in terms of the relativistic augmented-plane-wave calculations by Keeton and Loucks. The angular distributions in the c direction in the paramagnetic phases are characterized by a rapid drop at low angles followed by a hump, and these features are associated with rather flat regions of Fermi...

  9. Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

    Energy Technology Data Exchange (ETDEWEB)

    Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

    2015-11-15

    A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

  10. Structural Model of RNA Polymerase II Elongation Complex with Complete Transcription Bubble Reveals NTP Entry Routes.

    Directory of Open Access Journals (Sweden)

    Lu Zhang

    2015-07-01

    Full Text Available The RNA polymerase II (Pol II is a eukaryotic enzyme that catalyzes the synthesis of the messenger RNA using a DNA template. Despite numerous biochemical and biophysical studies, it remains elusive whether the "secondary channel" is the only route for NTP to reach the active site of the enzyme or if the "main channel" could be an alternative. On this regard, crystallographic structures of Pol II have been extremely useful to understand the structural basis of transcription, however, the conformation of the unpaired non-template DNA part of the full transcription bubble (TB is still unknown. Since diffusion routes of the nucleoside triphosphate (NTP substrate through the main channel might overlap with the TB region, gaining structural information of the full TB is critical for a complete understanding of Pol II transcription process. In this study, we have built a structural model of Pol II with a complete transcription bubble based on multiple sources of existing structural data and used Molecular Dynamics (MD simulations together with structural analysis to shed light on NTP entry pathways. Interestingly, we found that although both channels have enough space to allow NTP loading, the percentage of MD conformations containing enough space for NTP loading through the secondary channel is twice higher than that of the main channel. Further energetic study based on MD simulations with NTP loaded in the channels has revealed that the diffusion of the NTP through the main channel is greatly disfavored by electrostatic repulsion between the NTP and the highly negatively charged backbones of nucleotides in the non-template DNA strand. Taken together, our results suggest that the secondary channel is the major route for NTP entry during Pol II transcription.

  11. Socio-spatial organization and kin structure in ocelots from integration of camera trapping and noninvasive genetics

    NARCIS (Netherlands)

    Rodgers, T.W.; Giacalone, J.; Heske, E.J.; Janecka, J.E.; Jansen, P.A.; Phillips, C.A.; Schooley, R.L.

    2015-01-01

    Kin selection theory predicts that under certain conditions animals will tolerate related individuals in their home ranges. We examined the relationship between spatiotemporal overlap and genetic relatedness in ocelots (Leopardus pardalis) to determine if kin selection plays a role in structuring

  12. Monopole HOMs Dumping in the LCLS-II 1.3 GHz Structure

    Energy Technology Data Exchange (ETDEWEB)

    Lunin, Andrei [Fermilab; Khabiboulline, Timergali [Fermilab; Solyak, Nikolay [Fermilab

    2017-05-01

    Developing an upgrade of Linac Coherent Light Source (LCLS-II) is currently underway. The central part of LCLS-II is a continuous wave superconducting RF (CW SRF) electron linac. High order modes (HOMs) excited in SRF structures by passing beam may deteriorate beam quality and affect beam stability. In this paper we report the simulation results of monopole High Order Modes (HOM) spectrum in the 1.3 GHz accelerating structure. Optimum parameters of the HOM feedthrough are suggested for minimizing RF losses on the HOM antenna tip and for preserving an efficiency of monopole HOMs damping simultaneously.

  13. High performance light trapping structures for Si-based photoelectronics fabricated by hybrid picosecond laser irradiation and chemical corrosion

    Science.gov (United States)

    Ji, Lingfei; Lv, Xiaozhan; Wu, Yan; Lin, Zhenyuan; Jiang, Yijian

    2015-03-01

    We propose the fabrication of two types high performance texturized antireflective structures on crystalline (100) silicon (c-Si) surface by hybrid picosecond laser scanning irradiation followed by chemical corrosion. The design and the fabrication with high controllable performance were studied. The hybrid method includes 1064 nm picosecond (ps) laser scanning to form micro-hole array and subsequently short-time alkaline corrosion. After ps laser processing, there is little reconsolidation and heat affect zone on the silicon surface, which is beneficial to achieve the precise chemical corrosion effect. Depending on the laser scanning intervals, scanning times and chemical corrosion time, a variety of surface texture morphologies, even a special micro-nano hierarchical structure in which finer nano-structures formed in the micro units of the texture, were achieved. Observing with SEM, the average diameter of the micro-holes in the micro-nano hierarchica is 25~30 μm, while the average size of the nano-level ladder-like structures on the micro-hole wall is from dozens to hundreds of nanometers. Comparing to the traditional laser texturing techniques for c-Si solar cell, the whole laser processing was carried out in an open air ambient without using etch mask and SF6/O2 plasma. The results show the reflectance value of the fabricated c-Si surfaces can reach as low as 6% (400 nm~1000 nm). This is a potential method for economical antireflective structures fabrication which is ideal for using in the high-efficiency silicon-based photoelectronic devices.

  14. High Resolution Crystal Structures of Streptococcus pneumoniae Nicotinamidase with Trapped Intermediates Provide Insights into Catalytic Mechanism and Inhibition by Aldehydes∥,‡

    Science.gov (United States)

    French, Jarrod B.; Cen, Yana; Sauve, Anthony A.; Ealick, Steven E.

    2010-01-01

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD+ in most prokaryotes, most single cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD+ homeostasis has increased interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD+ consuming enzymes, such as the NAD+-dependent deacetylases (sirtuins). Here, we report several high resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding while a trapped nicotinoyl-thioester complexed with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features including a metal ion that coordinates the substrate and the catalytically relevant water molecule, and an oxyanion hole which both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence for several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme. PMID:20853856

  15. High-resolution crystal structures of Streptococcus pneumoniae nicotinamidase with trapped intermediates provide insights into the catalytic mechanism and inhibition by aldehydes .

    Science.gov (United States)

    French, Jarrod B; Cen, Yana; Sauve, Anthony A; Ealick, Steven E

    2010-10-12

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD(+) in most prokaryotes and most single-cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD(+) homeostasis has stimulated interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD(+)-consuming enzymes, such as the NAD(+)-dependent deacetylases (sirtuins). Here, we report several high-resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding, while a trapped nicotinoyl thioester in a complex with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features, including a metal ion that coordinates the substrate and the catalytically relevant water molecule and an oxyanion hole that both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence of several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme.

  16. High-Resolution Crystal Structures of Streptococcus pneumoniae Nicotinamidase with Trapped Intermediates Provide Insights into the Catalytic Mechanism and Inhibition by Aldehydes

    Energy Technology Data Exchange (ETDEWEB)

    French, Jarrod B.; Cen, Yana; Sauve, Anthony A.; Ealick, Steven E. (Cornell); (Weill-Med)

    2010-11-11

    Nicotinamidases are salvage enzymes that convert nicotinamide to nicotinic acid. These enzymes are essential for the recycling of nicotinamide into NAD{sup +} in most prokaryotes and most single-cell and multicellular eukaryotes, but not in mammals. The significance of these enzymes for nicotinamide salvage and for NAD{sup +} homeostasis has stimulated interest in nicotinamidases as possible antibiotic targets. Nicotinamidases are also regulators of intracellular nicotinamide concentrations, thereby regulating signaling of downstream NAD{sup +}-consuming enzymes, such as the NAD{sup +}-dependent deacetylases (sirtuins). Here, we report several high-resolution crystal structures of the nicotinamidase from Streptococcus pneumoniae (SpNic) in unliganded and ligand-bound forms. The structure of the C136S mutant in complex with nicotinamide provides details about substrate binding, while a trapped nicotinoyl thioester in a complex with SpNic reveals the structure of the proposed thioester reaction intermediate. Examination of the active site of SpNic reveals several important features, including a metal ion that coordinates the substrate and the catalytically relevant water molecule and an oxyanion hole that both orients the substrate and offsets the negative charge that builds up during catalysis. Structures of this enzyme with bound nicotinaldehyde inhibitors elucidate the mechanism of inhibition and provide further details about the catalytic mechanism. In addition, we provide a biochemical analysis of the identity and role of the metal ion that orients the ligand in the active site and activates the water molecule responsible for hydrolysis of the substrate. These data provide structural evidence of several proposed reaction intermediates and allow for a more complete understanding of the catalytic mechanism of this enzyme.

  17. Structure and mode of action of cyclic lipopeptide pseudofactin II with divalent metal ions.

    Science.gov (United States)

    Janek, Tomasz; Rodrigues, Lígia R; Gudiña, Eduardo J; Czyżnikowska, Żaneta

    2016-10-01

    The interaction of natural lipopeptide pseudofactin II with a series of doubly charged metal cations was examined by matrix-assisted laser-desorption ionization-time of flight (MALDI-TOF) mass spectrometry and molecular modelling. The molecular modelling for metal-pseudofactin II provides information on the metal-peptide binding sites. Overall, Mg(2+), Ca(2+) and Zn(2+) favor the association with oxygen atoms spanning the peptide backbone, whereas Cu(2+) is coordinated by three nitrogens. Circular dichroism (CD) results confirmed that Zn(2+) and Cu(2+) can disrupt the secondary structure of pseudofactin II at high concentrations, while Ca(2+) and Mg(2+) did not essentially affect the structure of the lipopeptide. Interestingly, our results showed that the addition of Zn(2+) and Cu(2+) helped smaller micelles to form larger micellar aggregates. Since pseudofactin II binds metals, we tested whether this phenomena was somehow related to its antimicrobial activity against Staphylococcus epidermidis and Proteus mirabilis. We found that the antimicrobial effect of pseudofactin II was increased by supplementation of culture media with all tested divalent metal ions. Finally, by using Gram-positive and Gram-negative bacteria we showed that the higher antimicrobial activity of metal complexes of pseudofactin II is attributed to the disruption of the cytoplasmic membrane. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Synthesis, structure, and photoluminescence of ZnII and CdII coordination complexes constructed by structurally related 5,6-substituted pyrazine-2,3-dicarboxylate ligands

    Science.gov (United States)

    Li, Yun-Wu; Tao, Ying; Hu, Tong-Liang

    2012-08-01

    Aiming at exploring the effect of substituting groups of three structurally related ligands, 5,6-diethyl-pyrazine-2,3-dicarboxylic acid (H2L1), 5,6-diphenyl-pyrazine-2,3-dicarboxylic acid (H2L2), and dibenzo[f,h]quinoxaline-2,3-dicarboxylic acid (H2L3), seven new coordination polymers constructed from these three substituted dicarboxylate ligands, {[Zn(L1)(H2O)3]·2H2O}∞ (1), {[Cd2(L2ʹ)4(H2O)]·3H2O}∞ (2), [Zn(L2)(CH3OH)]∞ (3), {[Zn(L2)(H2O)2]·H2O}∞ (4), {[Zn(L2ʹ)]·H2O}∞ (5), [Zn2(L3)(DMF)4]∞(6), [Zn(L3)(2,2ʹ-bipy)(H2O)]∞(7), have been prepared and structurally characterized. 1 is a 1D chain structure in which ZnII ion is six-coordinated with octahedron geometry. 2 is also a 1D chain structure in which there are two crystallographically independent CdII ions in the asymmetric unit and exist transformative L2ʹ ligands in the resulting complex. 3 and 4 both possess 2D layer network with the same (4, 82) topology, while the two complexes take different coordination modes during the forming of the compounds. 5 has a 1D chain structure based on the transformative L2ʹ ligand in which ZnII ion is five-coordinated with bipyramidal geometry. 6 and 7 both have 1D chain structure constructed from L3 ligand. Thereinto, ZnII ion in 6 is five-coordinated by three oxygen atoms from two individual L3 ligands and two oxygen atoms from two DMF molecules. While in 7 there are also five coordination sites occupied by two carboxylate oxygen atoms from two L3 ligands. In addition, the compounds are characterized by elemental analysis, IR spectra. The luminescent properties of the compounds are also discussed and exhibit strong fluorescent emissions in the solid state.

  19. A magnetic particle micro-trap for large trapping surfaces

    KAUST Repository

    Gooneratne, Chinthaka P.

    2012-01-08

    Manipulation of micron-size magnetic particles of the superparamagnetic type contributes significantly in many applications like controlling the antibody/antigen binding process in immunoassays. Specifically, more target biomolecules can be attached/tagged and analyzed since the three dimensional structure of the magnetic particles increases the surface to volume ratio. Additionally, such biomolecular-tagged magnetic particles can be easily manipulated by an external magnetic field due to their superparamagnetic behavior. Therefore, magnetic particle- based immunoassays are extensively applied in micro-flow cytometry. The design of a square-loop micro-trap as a magnetic particle manipulator as well as numerical and experimental analysis is presented. Experimental results showed that the micro-trap could successfully trap and concentrate magnetic particles from a large to a small area with a high spatial range.

  20. The investigation of structure, chemical composition, hydrogen isotope trapping and release processes in deposition layers on surfaces exposed to DIII-D divertor plasma

    International Nuclear Information System (INIS)

    Buzhinskij, O.I.; Opimach, I.V.; Barsuk, V.A.; Arkhipov, I.I.; Whyte, D.; Wampler, W.R.

    1998-05-01

    The exposure of ATG graphite sample to DIII-D divertor plasma was provided by the DiMES (Divertor Material Evaluation System) mechanism. The graphite sample arranged to receive the parallel heat flux on a small region of the surface was exposed to 600ms of outer strike point plasma. The sample was constructed to collect the eroded material directed downward into a trapping zone onto s Si disk collector. The average heat flux onto the graphite sample during the exposure was about 200W/cm 2 , and the parallel heat flux was about 10 KW/cm 2 . After the exposure the graphite sample and Si collector disk were analyzed using SEM, NRA, RBS, Auger spectroscopy. IR and Raman spectroscopy. The thermal desorption was studied also. The deposited coating on graphite sample is amorphous carbon layer. Just upstream of the high heat flux zone the redeposition layer has a globular structure. The deposition layer on Si disk is composed also from carbon but has a diamond-like structure. The areal density of C and D in the deposited layer on Si disk varied in poloidal and toroidal directions. The maximum D/C areal density ratio is about 0.23, maximum carbon density is about 3.8 x 10 18 cm -2 , maximum D area density is about 3 x 10 17 cm 2 . The thermal desorption spectrum had a peak at 1,250K

  1. Coordination chemistry and solution structure of Fe(II)-peplomycin. Two possible coordination geometries.

    Science.gov (United States)

    Li, Yang; Lehmann, Teresa

    2012-06-01

    The solution structure of Fe(II)-peplomycin was determined from NMR data collected for this molecule. As found previously for Fe(II)- and Co(II)-bound bleomycin; the coordination sphere of the metal is composed of the primary and secondary amines in β-aminoalanine, the pyrimidine and imidazole rings in the pyrimidinylpropionamide, and β-hydroxyhistidine moieties, respectively, the amine nitrogen in β-hydroxyhistidine, and either the carbamoyl group in mannose or a solvent molecule. The two most discussed coordination geometries for the aforementioned ligands in metallo-bleomycins have been tested against the NMR data generated for Fe(II)-peplomycin. The interpretation of the experimental evidence obtained through molecular dynamics indicates that both geometries are equally likely in solution for this compound in the absence of DNA, but arguments are offered to explain why one of these geometries is preferred in the presence of DNA. Published by Elsevier Inc.

  2. Bloodmeal Host Congregation and Landscape Structure Impact the Estimation of Female Mosquito (Diptera: Culicidae) Abundance Using Dry Ice-Baited Traps

    Science.gov (United States)

    THIEMANN, TARA; NELMS, BRITTANY; REISEN, WILLIAM K.

    2011-01-01

    Vegetation patterns and the presence of large numbers of nesting herons and egrets significantly altered the number of host-seeking Culex tarsalis Coquillett (Diptera: Culicidae) collected at dry ice-baited traps. The numbers of females collected per trap night at traps along the ecotone of Eucalyptus stands with and without a heron colony were always greater or equal to numbers collected at traps within or under canopy. No Cx. tarsalis were collected within or under Eucaplytus canopy during the peak heron nesting season, even though these birds frequently were infected with West Nile virus and large number of engorged females could be collected at resting boxes. These data indicate a diversion of host-seeking females from traps to nesting birds reducing sampling efficiency. PMID:21661310

  3. Bloodmeal host congregation and landscape structure impact the estimation of female mosquito (Diptera: Culicidae) abundance using dry ice-baited traps.

    Science.gov (United States)

    Thiemann, Tara; Nelms, Brittany; Reisen, William K

    2011-05-01

    Vegetation patterns and the presence of large numbers of nesting herons and egrets significantly altered the number of host-seeking Culex tarsalis Coquillett (Diptera: Culicidae) collected at dry ice-baited traps. The numbers of females collected per trap night at traps along the ecotone of Eucalyptus stands with and without a heron colony were always greater or equal to numbers collected at traps within or under canopy. No Cx. tarsalis were collected within or under Eucaplytus canopy during the peak heron nesting season, even though these birds frequently were infected with West Nile virus and large number of engorged females could be collected at resting boxes. These data indicate a diversion of host-seeking females from traps to nesting birds reducing sampling efficiency.

  4. Synthesis, characterization and crystal structures of new Zinc(II) and Nickel(II) complexes containing morpholine moiety and their antibacterial studies

    Czech Academy of Sciences Publication Activity Database

    Goudarziafshar, H.; Rezaeivala, M.; Khosravi, F.; Abbasityula, Y.; Yousefi, S.; Özbek, N.; Eigner, Václav; Dušek, Michal

    2015-01-01

    Roč. 12, č. 1 (2015), 113-119 ISSN 1735-207X Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : crystal structure * morpholine moiety * antibacterial effects * zinc (ii) complex * nickel(ii) complex Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.300, year: 2015

  5. Synthesis, structure and fluorescence properties of a novel 3D Sr(II) coordination polymer

    Science.gov (United States)

    Tan, Yu-Hui; Xu, Qing; Gu, Zhi-Feng; Gao, Ji-Xing; Wang, Bin; Liu, Yi; Yang, Chang-Shan; Tang, Yun-Zhi

    2016-09-01

    Solvothermal reaction of 2,2‧-bipyridine-5,5‧-dicarboxylic acid (H2bpdc) and SrCl2 affords a novel coordination polymer [Sr(Hbpdc)2]n1. X-ray structure determination shows that 1 exhibits a novel three-dimensional network. The unique Sr II cation sits on a two-fold axis and coordinated by four O-atom donors from four Hbptc- ligands and four N-atom donors from two Hbptc- ligands in distorted dodecahedral geometry. In 1 each Sr II cation connects to six different Hbptc- ligands and each Hbptc- ligand bridges three different Sr II cations which results in the formation of a three-dimensional polymeric structure. Corresponding to the free ligand, the fluorescent emission of complex 1 display remarkable "Einstain" shifts, which may be attributed to the coordination interaction of Sr atoms, thus reduce the rigidity of pyridyl rings.

  6. Nonlinear Aerodynamic and Nonlinear Structures Interations (NANSI) Methodology for Ballute/Inflatable Aeroelasticity in Hypersonic Atmospheric Entry, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA proposes a phase II effort to fully develop a comprehensive methodology for aeroelastic predictions of the nonlinear aerodynamic/aerothermodynamic - structure...

  7. Blue-Detuned Magneto-Optical Trap

    Science.gov (United States)

    Jarvis, K. N.; Devlin, J. A.; Wall, T. E.; Sauer, B. E.; Tarbutt, M. R.

    2018-02-01

    We present the properties and advantages of a new magneto-optical trap (MOT) where blue-detuned light drives "type-II" transitions that have dark ground states. Using 87Rb, we reach a radiation-pressure-limited density exceeding 1 011 cm-3 and a temperature below 30 μ K . The phase-space density is higher than in normal atomic MOTs and a million times higher than comparable red-detuned type-II MOTs, making the blue-detuned MOT particularly attractive for molecular MOTs, which rely on type-II transitions. The loss of atoms from the trap is dominated by ultracold collisions between Rb atoms. For typical trapping conditions, we measure a loss rate of 1.8 (4 )×10-10 cm3 s-1 .

  8. Flow structure formation in an ion-unmagnetized plasma: The HYPER-II experiments

    Science.gov (United States)

    Terasaka, K.; Tanaka, M. Y.; Yoshimura, S.; Aramaki, M.; Sakamoto, Y.; Kawazu, F.; Furuta, K.; Takatsuka, N.; Masuda, M.; Nakano, R.

    2015-01-01

    The HYPER-II device has been constructed in Kyushu University to investigate the flow structure formation in an ion-unmagnetized plasma, which is an intermediate state of plasma and consists of unmagnetized ions and magnetized electrons. High density plasmas are produced by electron cyclotron resonance heating, and the flow field structure in an inhomogeneous magnetic field is investigated with a directional Langmuir probe method and a laser-induced fluorescence method. The experimental setup has been completed and the diagnostic systems have been installed to start the experiments. A set of coaxial electrodes will be introduced to control the azimuthal plasma rotation, and the effect of plasma rotation to generation of rectilinear flow structure will be studied. The HYPER-II experiments will clarify the overall flow structure in the inhomogeneous magnetic field and contribute to understanding characteristic feature of the intermediate state of plasma.

  9. Effect of small cage guests on hydrogen bonding of tetrahydrofuran in binary structure II clathrate hydrates.

    Science.gov (United States)

    Alavi, Saman; Ripmeester, John A

    2012-08-07

    Molecular dynamics simulations of the pure structure II tetrahydrofuran clathrate hydrate and binary structure II tetrahydrofuran clathrate hydrate with CO(2), CH(4), H(2)S, and Xe small cage guests are performed to study the effect of the shape, size, and intermolecular forces of the small cages guests on the structure and dynamics of the hydrate. The simulations show that the number and nature of the guest in the small cage affects the probability of hydrogen bonding of the tetrahydrofuran guest with the large cage water molecules. The effect on hydrogen bonding of tetrahydrofuran occurs despite the fact that the guests in the small cage do not themselves form hydrogen bonds with water. These results indicate that nearest neighbour guest-guest interactions (mediated through the water lattice framework) can affect the clathrate structure and stability. The implications of these subtle small guest effects on clathrate hydrate stability are discussed.

  10. Materials science in microelectronics II the effects of structure on properties in thin films

    CERN Document Server

    Machlin, Eugene

    2005-01-01

    The subject matter of thin-films - which play a key role in microelectronics - divides naturally into two headings: the processing / structure relationship, and the structure / properties relationship. Part II of 'Materials Science in Microelectronics' focuses on the latter of these relationships, examining the effect of structure on the following: Electrical properties Magnetic properties Optical properties Mechanical properties Mass transport properties Interface and junction properties Defects and properties Captures the importance of thin films to microelectronic development Examines the cause / effect relationship of structure on thin film properties.

  11. DNA binding and cleavage activity of a structurally characterized Ni(II)

    Indian Academy of Sciences (India)

    1375–1381. c Indian Academy of Sciences. DOI 10.1007/s12039-015-0900-4. DNA binding and cleavage activity of a structurally characterized Ni(II). Schiff base complex. SARAT CHANDRA KUMARa, ABHIJIT PALa, MERRY MITRAa,. V M MANIKANDAMATHAVANb, CHIA -HER LINc, BALACHANDRAN UNNI NAIRb,∗.

  12. Structural studies on a non toxic homologue of type II RIPs from ...

    Indian Academy of Sciences (India)

    Each domain carries a carbohydrate binding site in type II RIPS of known structure. BGSL has a sugar binding site only on one domain, thus impairing its interaction at the cell surface. The adenine binding site in the catalytic chain is defective. Thus, defects in sugar binding as well as adenine binding appear to contribute to ...

  13. A high-resolution structure of ligand-free human glutamate carboxypeptidase II

    Czech Academy of Sciences Publication Activity Database

    Bařinka, C.; Starková, Jana; Konvalinka, Jan; Lubkowski, J.

    F63, č. 3 (2007), s. 150-153 ISSN 1744-3091 R&D Projects: GA MŠk 1M0508 Institutional research plan: CEZ:AV0Z40550506 Keywords : human glutamate carboxypeptidase II * X-ray structure * prostate-cancer Subject RIV: CE - Biochemistry Impact factor: 0.645, year: 2007

  14. Engineering characterization of ground motion. Task II. Effects of ground motion characteristics on structural response considering localized structural nonlinearities and soil-structure interaction effects. Volume 2

    International Nuclear Information System (INIS)

    Kennedy, R.P.; Kincaid, R.H.; Short, S.A.

    1985-03-01

    This report presents the results of part of a two-task study on the engineering characterization of earthquake ground motion for nuclear power plant design. Task I of the study, which is presented in NUREG/CR-3805, Vol. 1, developed a basis for selecting design response spectra taking into account the characteristics of free-field ground motion found to be significant in causing structural damage. Task II incorporates additional considerations of effects of spatial variations of ground motions and soil-structure interaction on foundation motions and structural response. The results of Task II are presented in four parts: (1) effects of ground motion characteristics on structural response of a typical PWR reactor building with localized nonlinearities and soil-structure interaction effects; (2) empirical data on spatial variations of earthquake ground motion; (3) soil-structure interaction effects on structural response; and (4) summary of conclusions and recommendations based on Tasks I and II studies. This report presents the results of the first part of Task II. The results of the other parts will be presented in NUREG/CR-3805, Vols. 3 to 5

  15. Structure of the HIV-1 Full-Length Capsid Protein in a Conformationally Trapped Unassembled State Induced by Small-Molecule Binding

    Energy Technology Data Exchange (ETDEWEB)

    Du, Shoucheng; Betts, Laurie; Yang, Ruifeng; Shi, Haibin; Concel, Jason; Ahn, Jinwoo; Aiken, Christopher; Zhang, Peijun; Yeh, Joanne I. (Pitt); (Vanderbilt); (UNC)

    2012-11-26

    The capsid (CA) protein plays crucial roles in HIV infection and replication, essential to viral maturation. The absence of high-resolution structural data on unassembled CA hinders the development of antivirals effective in inhibiting assembly. Unlike enzymes that have targetable, functional substrate-binding sites, the CA does not have a known site that affects catalytic or other innate activity, which can be more readily targeted in drug development efforts. We report the crystal structure of the HIV-1 CA, revealing the domain organization in the context of the wild-type full-length (FL) unassembled CA. The FL CA adopts an antiparallel dimer configuration, exhibiting a domain organization sterically incompatible with capsid assembly. A small compound, generated in situ during crystallization, is bound tightly at a hinge site ('H site'), indicating that binding at this interdomain region stabilizes the ADP conformation. Electron microscopy studies on nascent crystals reveal both dimeric and hexameric lattices coexisting within a single condition, in agreement with the interconvertibility of oligomeric forms and supporting the feasibility of promoting assembly-incompetent dimeric states. Solution characterization in the presence of the H-site ligand shows predominantly unassembled dimeric CA, even under conditions that promote assembly. Our structure elucidation of the HIV-1 FL CA and characterization of a potential allosteric binding site provides three-dimensional views of an assembly-defective conformation, a state targeted in, and thus directly relevant to, inhibitor development. Based on our findings, we propose an unprecedented means of preventing CA assembly, by 'conformationally trapping' CA in assembly-incompetent conformational states induced by H-site binding.

  16. Shrew trap efficiency

    DEFF Research Database (Denmark)

    Gambalemoke, Mbalitini; Mukinzi, Itoka; Amundala, Drazo

    2008-01-01

    We investigated the efficiency of four trap types (pitfall, Sherman LFA, Victor snap and Museum Special snap traps) to capture shrews. This experiment was conducted in five inter-riverine forest blocks in the region of Kisangani. The total trapping effort was 6,300, 9,240, 5,280 and 5,460 trap......-nights for the pitfall, Sherman, Victor and Museum Special traps, respectively. In total, we captured 366 shrews. The use of pitfall traps yielded the highest trapping success (4.1) with at least 18 shrew species identified. Trapping success and the number of species collected was lower for the Sherman (0.6, at least 11...... species), Victor (0.6, at least 8 species) and Museum Special (0.5, at least 6 species) traps. Although Crocidura olivieri and C. denti were caught using all four trap types, captures with different trap types did not produce a sample with the same taxonomic composition. In agreement with previous studies...

  17. Structural, molecular orbital and optical characterizations of binuclear mixed ligand copper (II) complex of phthalate with N,N,N‧,N‧-tetramethylethylenediamine and its applications

    Science.gov (United States)

    Taha, A.; Farag, A. A. M.; Ammar, A. H.; Ahmed, H. M.

    2014-09-01

    A new binuclear mixed ligand complex, [Cu2(Phth)(Me4en)2(H2O)2(NO3)2]·H2O (where, Phth = phthalate, and (Me4en) = N,N,N‧,N‧tetramethylethylenediamine) was synthesized and characterized using analytical, spectral, magnetic, molar conductance, thermal gravimetric analysis (TGA), X-ray diffraction (XRD) and transmission electron microscope (TEM) measurements. The XRD data of Cu(II)-complex was analyzed on the basis of Williamson-Hall (W-H) and compared with TEM results. The results indicate that the complex is well crystalline and correspond to hexagonal crystal structure. Analysis of the absorption coefficient near the absorption edge reveals that the optical band gaps are indirect allowed transition with values of 1.17 and 1.78 eV. The d-d absorption bands of the complex (dissolved in various solvents) exhibit a color changes (solvatochromic). Specific and non-specific interactions of solvent molecules with the complex were investigated using Multiple Linear Regression Analysis (MLRA). Transient photocurrent characteristics of Cu(II)-complex/n-Si heterojunctions indicate that photocurrent under illumination increase with increasing of light intensity and explained by continuous distribution of traps. Structural parameters of the free ligands and their Cu(II) - complex were calculated on the basis of semi-empirical PM3 level and compared with the experimental data. The present copper (II) complex was screened for its antimicrobial activity against some Gram-positive and Gram-negative bacteria and fungus strain.

  18. Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles.

    Science.gov (United States)

    Aggarwal, Mayank; Kondeti, Bhargav; Tu, Chingkuang; Maupin, C Mark; Silverman, David N; McKenna, Robert

    2014-03-01

    Human carbonic anhydrases (CAs) are zinc metalloenzymes that catalyze the hydration and dehydration of CO2 and HCO3 (-), respectively. The reaction follows a ping-pong mechanism, in which the rate-limiting step is the transfer of a proton from the zinc-bound solvent (OH(-)/H2O) in/out of the active site via His64, which is widely believed to be the proton-shuttling residue. The decreased catalytic activity (∼20-fold lower with respect to the wild type) of a variant of CA II in which His64 is replaced with Ala (H64A CA II) can be enhanced by exogenous proton donors/acceptors, usually derivatives of imidazoles and pyridines, to almost the wild-type level. X-ray crystal structures of H64A CA II in complex with four imidazole derivatives (imidazole, 1--methylimidazole, 2--methylimidazole and 4-methylimidazole) have been determined and reveal multiple binding sites. Two of these imidazole binding sites have been identified that mimic the positions of the 'in' and 'out' rotamers of His64 in wild-type CA II, while another directly inhibits catalysis by displacing the zinc-bound solvent. The data presented here not only corroborate the importance of the imidazole side chain of His64 in proton transfer during CA catalysis, but also provide a complete structural understanding of the mechanism by which imidazoles enhance (and inhibit when used at higher concentrations) the activity of H64A CA II.

  19. Levitated superconductor ring trap (mini-RT) project - A new self-organized structure with strong plasma flow

    International Nuclear Information System (INIS)

    Ogawa, Y.; Himura, H.; Hishinuma, Y.

    2003-01-01

    Mahajan-Yoshida has theoretically developed a new relaxation state under the condition of a strong plasma flow, and proposed a possibility for confining high beta plasmas. In this self-organized state, two fluids (electron and ion) would relax to the condition given by the relation β + (V/V A ) 2 = const.. An internal coil device is suitable for studying a self-organized structure with strong plasma flow, because a strong toroidal flow is easily induced by introducing an appropriate radial electric field. We are constructing a Mini-RT device, which is equipping a floating coil with a high temperature superconductor (HTS) coil (R=0.15m, Ic=50kAturns). The magnetic field strength near the floating coil is around 0.1 T, and the plasma production with 2.45 GHz Electron Cyclotron Heating is planned. We are preparing several techniques to build up the radial electric field in the plasma such as the direct insertion of the electrode and so on. The utilization of direct orbit loss of high energy electrons produced by ECH might be an interesting method. The orbit calculation results show that the electrons with the energy of more than 10 keV would escape at the outer region of the plasma column, yielding the build-up of the radial electric field. The engineering aspect of the HTS coil is in progress. We have fabricated a small HTS coil (R=0.04 m and Ic= 2.6 kAturns), and succeeded in levitating it during four minutes with an accuracy of a few tens of micrometers. Since the HTS coil is excited by the external power supply, the persistent current switch for the HTS coil has been developed. The HTS coil system with the PCS coil has been fabricated and the excitation test has been carried out. We have succeeded in achieving a persistent current, and it is found that the decay constant of the coil current is evaluated to be around 40 hours and 6.5 hours at 20 K and 40 K, respectively. (author)

  20. Crystal Structure of [Bis(L-AlaninatoDiaqua]Nickel(II Dihydrate

    Directory of Open Access Journals (Sweden)

    Awni Khatib

    2009-01-01

    Full Text Available The title complex, [Ni(C3H6O2N2(H2O2]⋅2H2O, has been prepared from nickel(II chloride in aqueous solution by adding L-alanine and potassium hydroxide. It has been crystallized from aqueous solution, and its structure was determined by X-ray structure analysis. The nickel(II ion adopts distorted octahedral coordination geometry with two bidentate L-alanine molecules and two water molecules. The complex is neutral and dihydrated. The crystal structure shows the hydrogen bonding between water and amide hydrogens within the lattice, and each fragment of the complex contains two water molecules as hydrated water. The L-alaninato ligand skeleton of the compound adopts the most stable trans-III configuration in the solid state. The alternating two five-membered chelate rings are in the stable gauche conformation.

  1. Thermal-structural response of EBR-II major components under reactor operational transients

    International Nuclear Information System (INIS)

    Chang, L.K.; Lee, M.J.

    1983-01-01

    Until recently, the LMFBR safety research has been focused primarily on severe but highly unlikely accident, such as hypothetical-core-disruptive accidents (HCDA's), and not enough attention has been given to accident prevention, which is less severe but more likely sequence. The objective of the EBR-II operational reliability testing (ORT) is to demonstrate that the reactor can be designed and operated to prevent accident. A series of mild duty cycles and overpower transients were designed for accident prevention tests. An assessment of the EBR-II major plant components has been performed to assure structural integrity of the reactor plant for the ORT program. In this paper, the thermal-structural response and structural evaluation of the reactor vessel, the reactor-vessel cover, the intermediate heat exchanger (IHX) and the superheater are presented

  2. Nonlinear soil-structure interaction analysis of SIMQUAKE II. Final report

    International Nuclear Information System (INIS)

    Vaughan, D.K.; Isenberg, J.

    1982-04-01

    This report describes an analytic method for modeling of soil-structure interaction (SSI) for nuclear power plants in earthquakes and discusses its application to SSI analyses of SIMQUAKE II. The method is general and can be used to simulate a three-dimensional structural geometry, nonlinear site characteristics and arbitrary input ground shaking. The analytic approach uses the soil island concept to reduce SSI models to manageable size and cost. Nonlinear constitutive behavior of the soil is represented by the nonlinear, kinematic cap model. In addition, a debonding-rebonding soil-structure interface model is utilized to represent nonlinear effects which singificantly alter structural response in the SIMQUAKE tests. STEALTH, an explicit finite difference code, is used to perform the dynamic, soil-structure interaction analyses. Several two-dimensional posttest SSI analyses of model containment structures in SIMQUAKE II are performed and results compared with measured data. These analyses qualify the analytic method. They also show the importance of including debonding-rebonding at the soil-structure interface. Sensitivity of structural response to compaction characteristics of backfill material is indicated

  3. Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding.

    Science.gov (United States)

    Machonkin, Timothy E; Boshart, Monica D; Schofield, Jeremy A; Rodriguez, Meghan M; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W; Holland, Patrick L

    2014-09-15

    Metal complexes incorporating the tris(3,5-diphenylpyrazolyl)borate ligand (Tp(Ph2)) and ortho-dihalophenolates were synthesized and characterized in order to explore metal-halogen secondary bonding in biorelevant model complexes. The complexes Tp(Ph2)ML were synthesized and structurally characterized, where M was Fe(II), Co(II), or Ni(II) and L was either 2,6-dichloro- or 2,6-dibromophenolate. All six complexes exhibited metal-halogen secondary bonds in the solid state, with distances ranging from 2.56 Å for the Tp(Ph2)Ni(2,6-dichlorophenolate) complex to 2.88 Å for the Tp(Ph2)Fe(2,6-dibromophenolate) complex. Variable temperature NMR spectra of the Tp(Ph2)Co(2,6-dichlorophenolate) and Tp(Ph2)Ni(2,6-dichlorophenolate) complexes showed that rotation of the phenolate, which requires loss of the secondary bond, has an activation barrier of ~30 and ~37 kJ/mol, respectively. Density functional theory calculations support the presence of a barrier for disruption of the metal-halogen interaction during rotation of the phenolate. On the other hand, calculations using the spectroscopically calibrated angular overlap method suggest essentially no contribution of the halogen to the ligand-field splitting. Overall, these results provide the first quantitative measure of the strength of a metal-halogen secondary bond and demonstrate that it is a weak noncovalent interaction comparable in strength to a hydrogen bond. These results provide insight into the origin of the specificity of the enzyme 2,6-dichlorohydroquinone 1,2-dioxygenase (PcpA), which is specific for ortho-dihalohydroquinone substrates and phenol inhibitors.

  4. FINE-STRUCTURE Fe II* EMISSION AND RESONANT Mg II EMISSION IN z ∼ 1 STAR-FORMING GALAXIES

    International Nuclear Information System (INIS)

    Kornei, Katherine A.; Shapley, Alice E.; Martin, Crystal L.; Coil, Alison L.; Lotz, Jennifer M.; Weiner, Benjamin J.

    2013-01-01

    We present a study of the prevalence, strength, and kinematics of ultraviolet Fe II and Mg II emission lines in 212 star-forming galaxies at z ∼ 1 selected from the DEEP2 survey. We find Fe II* emission in composite spectra assembled on the basis of different galaxy properties, indicating that Fe II* emission is common at z ∼ 1. In these composites, Fe II* emission is observed at roughly the systemic velocity. At z ∼ 1, we find that the strength of Fe II* emission is most strongly modulated by dust attenuation, and is additionally correlated with redshift, star formation rate, and [O II] equivalent width, such that systems at higher redshifts with lower dust levels, lower star formation rates, and larger [O II] equivalent widths show stronger Fe II* emission. We detect Mg II emission in at least 15% of the individual spectra and we find that objects showing stronger Mg II emission have higher specific star formation rates, smaller [O II] linewidths, larger [O II] equivalent widths, lower dust attenuations, and lower stellar masses than the sample as a whole. Mg II emission strength exhibits the strongest correlation with specific star formation rate, although we find evidence that dust attenuation and stellar mass also play roles in the regulation of Mg II emission. Future integral field unit observations of the spatial extent of Fe II* and Mg II emission in galaxies with high specific star formation rates, low dust attenuations, and low stellar masses will be important for probing the morphology of circumgalactic gas

  5. Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

    Science.gov (United States)

    Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

    2003-01-01

    Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

  6. First principles electronic structure investigation of order of singlet and triplet states of oxyhemoglobin and analysis of possible influence of muon trapping

    International Nuclear Information System (INIS)

    Badu, S. R.; Pink, R. H.; Scheicher, R. H.; Dubey, Archana; Sahoo, N.; Nagamine, K.; Das, T. P.

    2010-01-01

    Interest in the possibility of magnetic character for oxyhemoglobin (OxyHb) has been recently stimulated by the observations of muon spin-lattice relaxation effects studied (Nagamine et al., Proc Jpn Acad Ser B Phys Biol Sci 83:120–126, 2007) with the muon-spin rotation (μSR) technique. In view of this, we have carried out first-principles electronic structure investigations involving Hartree–Fock theory combined with many body perturbation effects for the singlet and triplet states of OxyHb. Our results indicate that using two recent x-ray structural data (Paoli et al., J Mol Biol 256:775, 1996; Park et al., J Mol Biol 360:690, 2006) for OxyHb, for only Hartree–Fock theory without many-body effects included, the singlet state lies above the triplet state by energies of about 0.08 and 0.13 a.u. for the two structures in Paoli et al. (J Mol Biol 256:775, 1996) and Park et al. (J Mol Biol 360:690, 2006). Incorporation of many-body effects by the perturbation method reverses the order, with the triplet state located 0.18 and 0.14 a.u. above the singlet state for the structures in Paoli et al. (J Mol Biol 256:775, 1996) and Park et al. (J Mol Biol 360:690, 2006). Physical reasons for these relative orderings of the singlet and triplet states will be discussed. It is clear that OxyHb by itself would be in a singlet state at room temperature or below, since from our calculation, the triplet state lies about KT above the singlet state with T having the value of 44,098 K and 56,449 K for the two structural data in Paoli et al. (J Mol Biol 256:775, 1996) and Park et al. (J Mol Biol 360:690, 2006). As regards the muon spin-lattice relaxation effects obtained by recent μSR measurements (by Nagamine et al., Proc Jpn Acad Ser B Phys Biol Sci 83:120–126, 2007) at room temperature, the sensitive dependence of the singlet-triplet separation on many-body effects in our investigation suggests that it is possible that the singlet-triplet separation could be reversed or

  7. Synthesis, molecular structure, biological properties and molecular docking studies on Mn(II), Co(II) and Zn(II) complexes containing bipyridine-azide ligands.

    Science.gov (United States)

    Thamilarasan, Vijayan; Jayamani, Arumugam; Sengottuvelan, Nallathambi

    2015-01-07

    Metal complexes of the type Mn(bpy)2(N3)2 (1), Co(bpy)2(N3)2·3H2O (2) and Zn2(bpy)2(N3)4 (3) (Where bpy = 2,2-bipyridine) have been synthesized and characterized by elemental analysis and spectral (FT-IR, UV-vis) studies. The structure of complexes (1-3) have been determined by single crystal X-ray diffraction studies and the configuration of ligand-coordinated metal(II) ion was well described as distorted octahedral coordination geometry for Mn(II), Co(II) and distorted square pyramidal geometry for Zn(II) complexes. DNA binding interaction of these complexes (1-3) were investigated by UV-vis absorption, fluorescence circular dichroism spectral and molecular docking studies. The intrinsic binding constants Kb of complexes 1, 2 and 3 with CT-DNA obtained from UV-vis absorption studies were 8.37 × 10(4), 2.23 × 10(5) and 5.52 × 10(4) M(-1) respectively. The results indicated that the three complexes are able to bind to DNA with different binding affinity, in the order 2 > 1 > 3. Complexes (1-3) exhibit a good binding propensity to bovine serum albumin (BSA) proteins having relatively high binding constant values. Gel electrophoresis assay demonstrated the ability of the complexes 1-3 promote the cleavage ability of the pBR322 plasmid DNA in the presence of the reducing agent 3-mercaptopropionic acid (MPA) but with different cleavage mechanisms: the complex 3 cleaves DNA via hydrolytic pathway (T4 DNA ligase assay), while the DNA cleavage by complexes 1 and 2 follows oxidative pathway. The chemical nuclease activity follows the order: 2 > 1 > 3. The effects of various activators were also investigated and the nuclease activity efficacy followed the order MPA > GSH > H2O2 > Asc. The cytotoxicity studies of complexes 1-3 were tested in vitro on breast cancer cell line (MCF-7) and they found to be active. Copyright © 2014. Published by Elsevier Masson SAS.

  8. Ball-grid array architecture for microfabricated ion traps

    Science.gov (United States)

    Guise, Nicholas D.; Fallek, Spencer D.; Stevens, Kelly E.; Brown, K. R.; Volin, Curtis; Harter, Alexa W.; Amini, Jason M.; Higashi, Robert E.; Lu, Son Thai; Chanhvongsak, Helen M.; Nguyen, Thi A.; Marcus, Matthew S.; Ohnstein, Thomas R.; Youngner, Daniel W.

    2015-05-01

    State-of-the-art microfabricated ion traps for quantum information research are approaching nearly one hundred control electrodes. We report here on the development and testing of a new architecture for microfabricated ion traps, built around ball-grid array (BGA) connections, that is suitable for increasingly complex trap designs. In the BGA trap, through-substrate vias bring electrical signals from the back side of the trap die to the surface trap structure on the top side. Gold-ball bump bonds connect the back side of the trap die to an interposer for signal routing from the carrier. Trench capacitors fabricated into the trap die replace area-intensive surface or edge capacitors. Wirebonds in the BGA architecture are moved to the interposer. These last two features allow the trap die to be reduced to only the area required to produce trapping fields. The smaller trap dimensions allow tight focusing of an addressing laser beam for fast single-qubit rotations. Performance of the BGA trap as characterized with 40Ca+ ions is comparable to previous surface-electrode traps in terms of ion heating rate, mode frequency stability, and storage lifetime. We demonstrate two-qubit entanglement operations with 171Yb+ ions in a second BGA trap.

  9. Ball-grid array architecture for microfabricated ion traps

    International Nuclear Information System (INIS)

    Guise, Nicholas D.; Fallek, Spencer D.; Stevens, Kelly E.; Brown, K. R.; Volin, Curtis; Harter, Alexa W.; Amini, Jason M.; Higashi, Robert E.; Lu, Son Thai; Chanhvongsak, Helen M.; Nguyen, Thi A.; Marcus, Matthew S.; Ohnstein, Thomas R.; Youngner, Daniel W.

    2015-01-01

    State-of-the-art microfabricated ion traps for quantum information research are approaching nearly one hundred control electrodes. We report here on the development and testing of a new architecture for microfabricated ion traps, built around ball-grid array (BGA) connections, that is suitable for increasingly complex trap designs. In the BGA trap, through-substrate vias bring electrical signals from the back side of the trap die to the surface trap structure on the top side. Gold-ball bump bonds connect the back side of the trap die to an interposer for signal routing from the carrier. Trench capacitors fabricated into the trap die replace area-intensive surface or edge capacitors. Wirebonds in the BGA architecture are moved to the interposer. These last two features allow the trap die to be reduced to only the area required to produce trapping fields. The smaller trap dimensions allow tight focusing of an addressing laser beam for fast single-qubit rotations. Performance of the BGA trap as characterized with 40 Ca + ions is comparable to previous surface-electrode traps in terms of ion heating rate, mode frequency stability, and storage lifetime. We demonstrate two-qubit entanglement operations with 171 Yb + ions in a second BGA trap

  10. Trap style influences wild pig behavior and trapping success

    Science.gov (United States)

    Williams, B.L.; Holtfreter, R.W.; Ditchkoff, S.S.; Grand, J.B.

    2011-01-01

    Despite the efforts of many natural resource professionals, wild pig (Sus scrofa) populations are expanding in many areas of the world. Although many creative techniques for controlling pig populations are being explored, trapping has been and still is themost commonly usedmethod of population control formany public and private land managers. We conducted an observational study to examine the efficiency of 2 frequently used trap styles: a small, portable box-style trap and a larger, semi-permanent, corral-style trap.We used game cameras to examine patterns of trap entry by wild pigs around each style of trap, and we conducted a trapping session to compare trapping success between trap styles. Adult female and juvenile wild pigs entered both styles of trap more readily than did adult males, and adult males seemed particularly averse to entering box traps. Less than 10% of adult male visits to box traps resulted in entries, easily the least percentage of any class at any style of trap. Adult females entered corral traps approximately 2.2 times more often per visit than box traps and re-entered corral traps >2 times more frequently. Juveniles entered and reentered both box and corral traps at similar rates. Overall (all-class) entry-per-visit rates at corral traps (0.71) were nearly double that of box traps (0.37). Subsequent trapping data supported these preliminary entry data; the capture rate for corral traps was >4 times that of box traps. Our data suggest that corral traps are temporally and economically superior to box traps with respect to efficiency; that is, corral traps effectively trap more pigs per trap night at a lower cost per pig than do box traps. ?? 2011 The Wildlife Society.

  11. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    International Nuclear Information System (INIS)

    Koo, Bon Kweon

    2013-01-01

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN) 2 - as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes

  12. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    Energy Technology Data Exchange (ETDEWEB)

    Koo, Bon Kweon [Catholic Univ., of Daegu, Daegu (Korea, Republic of)

    2013-12-15

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN){sub 2}{sup -} as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes.

  13. STUDY ON SYNTHESIS AND CRYSTAL STRUCTURE OF TETRAKIS-(μ2-ACETATO-DIHYDRATE-DICOPPER(II

    Directory of Open Access Journals (Sweden)

    LI-HUA WANG

    2015-10-01

    Full Text Available A new binuclear Cu(II complex, tetrakis-(μ2-acetato-dihydrate-dicopper (II, has been prepared by the reaction of Cu(OAc2·H2O with 2-formyl-benzenesulfonate-hydrazine in the CH3CH2OH/H2O (v : v = 1 : 1. It was characterized by elemental analysis, IR and X-ray single crystal diffraction analysis. The crystal of the Cu(II complex belongs to monoclinic, space group C2/c with a = 13.162(3 Å, b = 8.5572(17 Å, c = 13.860(3 Å, β = 117.06(3 º, V = 1390.1(5 Å3, Z = 4, Dc = 1.889 μg·m-3, μ = 3.103 mm-1, F(000 = 792, and final R1 = 0.0548, wR2 = 0.1410. Two Cu(II centers are bridged by oxygen atoms of carboxylato groups. Each Cu(II center is five-coordinated with four O donor atoms of acetate and a O donor of coordinated water molecule. The molecules form three dimensional network structures by the inaction of π-π stacking and hydrogen bonds.

  14. Structural and IR-spectroscopic characterization of cadmium and lead(II) acesulfamates

    Energy Technology Data Exchange (ETDEWEB)

    Echeverria, Gustavo A.; Piro, Oscar E. [Univ. Nacional de La Plata (Argentina). Dept. de Fisica y Inst. IFLP (CONICET- CCT-La Plata); Parajon-Costa, Beatriz S.; Baran, Enrique J. [Univ. Nacional de La Plata (Argentina). Centro de Quimica Inorganica (CEQUINOR/CONICET- CCT-La Plata)

    2017-07-01

    Cadmium and lead(II) acesulfamate, Cd(C{sub 4}H{sub 4}NO{sub 4}S){sub 2} . 2H{sub 2}O and Pb(C{sub 4}H{sub 4}NO{sub 4}S){sub 2}, were prepared by the reaction of acesulfamic acid and the respective metal carbonates in aqueous solution, and characterized by elemental analysis. Their crystal structures were determined by single crystal X-ray diffraction methods. The Cd(II) compound crystallizes in the monoclinic space group P2{sub 1}/c with Z=4 and the corresponding Pb(II) salt in the triclinic space group P anti 1 with Z=2. In both salts, acesulfamate acts both as a bi-dentate ligand through its nitrogen and carbonyl oxygen atoms and also as a mono-dentate ligand through this same oxygen atom, giving rise to polymeric structures; in the Pb(II) salt the ligand also binds the cation through its sulfoxido oxygen atoms. The FTIR spectra of the compounds were recorded and are briefly discussed. Some comparisons with other related acesulfamate and saccharinate complexes are made.

  15. SYNTHESIS AND CRYSTAL STRUCTURE OF A Mg(II COMPLEX WITH 2,6-PYRIDINEDICARBOXYLIC ACID

    Directory of Open Access Journals (Sweden)

    XI-SHI TAI

    2015-05-01

    Full Text Available A Mg(II complex, [MgL·(H2O3]·2H2O (H2L = 2,6-pyridinedicarboxylic acid, has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction analysis. The Mg(II complex belongs to monoclinic, space group P21/n with a = 8.9318(18 Å, b = 10.002(2 Å, c = 13.290(3 Å, β = 96.86(3º, V= 1178.8(4 Å3, Z = 4, Dc = 1.575 mg·m-3, μ = 0.192 mm-1, F(000 = 584, and final R1 = 0.0349, ωR2 = 0.1212. Structural analysis shows that the Mg(II center is six-coordination with a NO5 distorted octahedral coordination environment. The Mg(II complex forms 1D chain structure by the interaction of hydrogen bonds and π-π stacking.

  16. Meta-Analysis of the Factor Structures of the Beck Depression Inventory-II.

    Science.gov (United States)

    Huang, Chiungjung; Chen, Jyun-Hong

    2015-08-01

    Two meta-analyses examined the factor structure of the Beck Depression Inventory-II (BDI-II). Study 1, which meta-analyzed 51 studies comprising 62 samples (N = 20,475) providing pattern matrices, determined that the two-factor solution comprising Cognitive and Somatic-Affective factors was supported for the full sample. The two-factor solution was also supported for subgroups of studies. As the factor structure varied somewhat between subgroups of studies, the strength of relationships between scale items and their underlying depressive symptoms varied. Hence, comparisons of mean BDI-II scores across subgroups can be misleading. Study 2 meta-analyzed 13 studies consisting of 16 samples (N = 5,128) providing covariance matrices among the 21 BDI-II items. The two-factor solution was again supported in Study 2. Nevertheless, the existence of a general depression factor was supported by the good fit of the one-factor model. © The Author(s) 2014.

  17. Neutral atom traps.

    Energy Technology Data Exchange (ETDEWEB)

    Pack, Michael Vern

    2008-12-01

    This report describes progress in designing a neutral atom trap capable of trapping sub millikelvin atom in a magnetic trap and shuttling the atoms across the atom chip from a collection area to an optical cavity. The numerical simulation and atom chip design are discussed. Also, discussed are preliminary calculations of quantum noise sources in Kerr nonlinear optics measurements based on electromagnetically induced transparency. These types of measurements may be important for quantum nondemolition measurements at the few photon limit.

  18. Structure and properties of the glandular surface in the digestive zone of the pitcher in the carnivorous plant Nepenthes ventrata and its role in insect trapping and retention.

    Science.gov (United States)

    Gorb, Elena; Kastner, Victoria; Peressadko, Andrei; Arzt, Eduard; Gaume, Laurence; Rowe, Nick; Gorb, Stanislav

    2004-08-01

    Carnivorous plants of the genus Nepenthes grow in nutrient-poor habitats and have evolved specialised trapping organs, known as pitchers. These are composed of different surface zones serving the functions of attraction, capture and digestion of insects, which represent a main source of nitrogen. To investigate the role of the glandular digestive zone in the trapping mechanism of the pitcher, structural, mechanical and physico-chemical studies were applied to N. ventrata and combined with insect behavioural experiments. It was found that the glandular surface is microscopically rough since it is regularly structured with multicellular glands situated in epidermal depressions. The presence of downward-directed 'hoods' over the upper part of glands and sloped depressions in the proximal direction of the pitcher causes a marked anisotropy of the surface. The glandular zone surface is composed of relatively stiff material (Young's modulus, 637.19+/-213.44 kPa). It is not homogeneous, in terms of adhesive properties, and contains numerous areas without adhesion as well as adhesive areas differing greatly in tenacity values (range, 1.39-28.24 kPa). The surface is readily wettable with water (contact angle, 31.9-36.0 degrees C) and has a high surface free energy (56.84-61.93 mN m(-1)) with a relatively high polar component (33.09-52.70 mN m(-1)). To examine the effect of the glandular secretion on attachment systems of insects having hairy and smooth adhesive pads, forces generated on different surfaces by Calliphora vicina flies and Pyrrhocoris apterus bugs, respectively, were measured. Flies attached equally well to both fresh and air-dried glandular surfaces whereas bugs generated a significantly lower force on the fresh glandular surface compared with the air-dried one. It is assumed that the contribution of the glandular surface to insect retention, due to its effect on insect attachment, differs depending on insect weight and the type of insect attachment system

  19. Structural Investigation in Solution of a series of five-Coordinate Bisphosphinoaryl Ruthenium(II) Complexes

    NARCIS (Netherlands)

    Koten, G. van; Dani, P.; Kink, G. van

    2000-01-01

    The structure of the ruthenium(II) complexes [RuCl{C6H2(CH2PPh2)2-2,6-R-4}(PPh3)] [R = H (1), Ph (2) or Br (3)] was investigated in solution using two-dimensional NMR techniques (1H-1H-, 13C-1H- and 31P-1H-correlation NMR spectroscopy and 1H NOESY). The 1H and 13C NMR spectra of the complexes 1-3

  20. Insights into the mechanism of bovine CD38/NAD+glycohydrolase from the X-ray structures of its Michaelis complex and covalently-trapped intermediates.

    Science.gov (United States)

    Egea, Pascal F; Muller-Steffner, Hélène; Kuhn, Isabelle; Cakir-Kiefer, Céline; Oppenheimer, Norman J; Stroud, Robert M; Kellenberger, Esther; Schuber, Francis

    2012-01-01

    Bovine CD38/NAD(+)glycohydrolase (bCD38) catalyses the hydrolysis of NAD(+) into nicotinamide and ADP-ribose and the formation of cyclic ADP-ribose (cADPR). We solved the crystal structures of the mono N-glycosylated forms of the ecto-domain of bCD38 or the catalytic residue mutant Glu218Gln in their apo state or bound to aFNAD or rFNAD, two 2'-fluorinated analogs of NAD(+). Both compounds behave as mechanism-based inhibitors, allowing the trapping of a reaction intermediate covalently linked to Glu218. Compared to the non-covalent (Michaelis) complex, the ligands adopt a more folded conformation in the covalent complexes. Altogether these crystallographic snapshots along the reaction pathway reveal the drastic conformational rearrangements undergone by the ligand during catalysis with the repositioning of its adenine ring from a solvent-exposed position stacked against Trp168 to a more buried position stacked against Trp181. This adenine flipping between conserved tryptophans is a prerequisite for the proper positioning of the N1 of the adenine ring to perform the nucleophilic attack on the C1' of the ribofuranoside ring ultimately yielding cADPR. In all structures, however, the adenine ring adopts the most thermodynamically favorable anti conformation, explaining why cyclization, which requires a syn conformation, remains a rare alternate event in the reactions catalyzed by bCD38 (cADPR represents only 1% of the reaction products). In the Michaelis complex, the substrate is bound in a constrained conformation; the enzyme uses this ground-state destabilization, in addition to a hydrophobic environment and desolvation of the nicotinamide-ribosyl bond, to destabilize the scissile bond leading to the formation of a ribooxocarbenium ion intermediate. The Glu218 side chain stabilizes this reaction intermediate and plays another important role during catalysis by polarizing the 2'-OH of the substrate NAD(+). Based on our structural analysis and data on active site

  1. Geometry and electronic structure of an impurity-trapped exciton in the Cs2GeF6 crystal doped with U4+. The 5f17s1 manifold

    International Nuclear Information System (INIS)

    Ordejon, B.; Seijo, L.; Barandiaran, Z.

    2007-01-01

    Complete text of publication follows: Excitons trapped at impurity centres in highly ionic crystals were first described by McClure and Pedrini [Phys. Rev. B 32, 8465 (1985)] as excited states consisting of a bound electron-hole pair with the hole localized on the impurity and the electron on nearby lattice sites, and a very short impurity-ligand bond length. In this work we present a detailed microscopic characterization of an impurity - trapped exciton in Cs 2 GeF 6 doped with U 4+ . Its electronic structure has been studied by means of CASSCF/CASPT2/SOCI relativistic ab initio model potential (AIMP) embedded-cluster calculations on (UF 6 ) 2- and (UF 6 Cs 8 ) 6+ clusters embedded in Cs 2 GeF 6 . The local geometry of the impurity-trapped exciton, the potential energy curves, and the multi electronic wavefunctions, have been obtained as direct, non-empirical results of the methods. The calculated excited states appear to be significantly delocalized outside the UF 6 volume and their U-F bond length turns out to be very short, closer to that of a pentavalent uranium defect than to that of a tetravalent uranium defect. The wavefunctions of these excited states show a dominant U 5f 1 7s 1 configuration character. This result has never been anticipated by simpler models and reveals the unprecedented ability of diffuse orbitals of f-element impurities to act as electron traps in ionic crystals

  2. Magnetic Relaxation in Aluminosilicate Structures Containing Manganese(II) and Gadolinium(III) Complexes

    Science.gov (United States)

    Sur, S. K.; Heinsbergen, J. F.; Bryant, R. G.

    Electron-spin-resonance spectra and nuclear-magnetic-relaxation-dispersion measurements are reported for several aluminosilicate structures to which manganese (II) and gadolinium(III) ions have been added in several structurally distinct ways. EPR spectra demonstrate that diffusion of the hexaaquomanganese(II) ion or the aquogadolinium(III) ion into the zeolite structures is facile, apparently displacing sodium ion or protons. The addition of a complexing agent such as ethylenediaminetetraacetic acid or diethylenetriaminepentaacetic acid to the metal-loaded zeolite then yields a complex which in the gadolinium case forms inside the zeolite but in the manganese(II) case forms largely outside the zeolite under our preparation conditions. For the intrazeolite complexes, the gadolinium system is stable to both low pH and high sodium concentrations. The field dependence of the water-proton relaxation displays strong paramagnetic effects that increase with increasing temperature, consistent with exchange limitations on the access of the water-proton spin system to the paramagnetic centers. The shape of the relaxation-dispersion curves demonstrates the importance of anisotropy in the metal-ion EPR spectrum, which leads to a considerable distribution of electron-spin Larmor frequencies and a consequent weak dependence of the nuclear-spin-relaxation rate on the magnetic-field strength.

  3. Synthesis, crystal structure of and DFT calculations on bisglycinato-bis[p-(hydroxymethylpyridine]nickel(II

    Directory of Open Access Journals (Sweden)

    FANG FANG JIAN

    2010-09-01

    Full Text Available The main aim of this study was to investigate the relationship between mIn tA new Ni(II complex of bisglycinato-bis[p-(hydroxylmethylpy-ridine] was synthesized and characterized by elemental analysis, IR, UV–Vis spectroscopy and X-ray single crystal diffraction analysis. The thermal stability of the title complex was also determined. The complex adopts a distorted octahedral geometry and possesses inversion symmetry with the Ni(II ion as the center of inversion. Density function theory (DFT calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compared with the experimental values and they supported each other. The NPA results indicate that the electronic transitions were mainly derived from the contribution of an intra-ligand (IL transition, a ligand-to-metal charge transfer (LMCT transition and a d-d transition. The electron structure calculations suggest that the central Ni(II ion uses its 4s and 3d orbitals to form covalent bonds with coordinated N and O atoms. The calculated bond orders are also consistent with the thermal decomposition results. Based on vibrational analysis, the thermodynamic properties of the title complex were predicted and the correlative equations between these thermodynamic properties and temperature are also reported.

  4. Ultra-Lightweight Nanocomposite Foams and Sandwich Structures for Space Structures Applications, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Space structures that are ultra-lightweight, and have gas barrier property, space durability, radiation resistance, EMI shielding, and high impact resistance are...

  5. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of 21Na with improved laser trapping techniques

    International Nuclear Information System (INIS)

    Rowe, Mary A.

    1999-01-01

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive 21 Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88in cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of 21 Na to the experiment. Efficient manipulation of the 21 Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of 21 Na. She measured the 3S 1/2 (F=1,m=0)-3S 1/2 (F=2,m=0) atomic level splitting of 21 Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms

  6. Investigations of the ground-state hyperfine atomic structure and beta decay measurement prospects of 21Na with improved laser trapping techniques

    Energy Technology Data Exchange (ETDEWEB)

    Rowe, Mary Anderson [Univ. of California, Berkeley, CA (United States)

    1999-05-01

    This thesis describes an experiment in which a neutral atom laser trap loaded with radioactive 21Na was improved and then used for measurements. The sodium isotope (half-life=22 sec) is produced on line at the 88 in. cyclotron at Lawrence Berkeley National Laboratory. The author developed an effective magnesium oxide target system which is crucial to deliver a substantive beam of 21Na to the experiment. Efficient manipulation of the 21Na beam with lasers allowed 30,000 atoms to be contained in a magneto-optical trap. Using the cold trapped atoms, the author measured to high precision the hyperfine splitting of the atomic ground state of 21Na. She measured the 3S1/2(F=1,m=0)-3S1/2(F=2,m=0) atomic level splitting of 21Na to be 1,906,471,870±200 Hz. Additionally, she achieved initial detection of beta decay from the trap and evaluated the prospects of precision beta decay correlation studies with trapped atoms.

  7. Complexation of 1,3-dimorpholinopropane with Hg(II) and Zn(II) salts: Synthese, crystal structures and antibacterial studies

    Czech Academy of Sciences Publication Activity Database

    Goudarziafshar, H.; Yousefi, S.; Abbasityula, Y.; Dušek, Michal; Eigner, Václav; Rezaeivala, M.; Özbek, N.

    2015-01-01

    Roč. 31, č. 6 (2015), s. 1076-1084 ISSN 1001-4861 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : crystal structure * 1,3-dimorpholinopropane * antibacterial activity * Hg(II) complex * Zn(II) complex Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 0.488, year: 2015

  8. OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, C.K.

    1976-03-01

    A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds.

  9. A temperature-dependent theory for HeII: Application to the liquid structure factor

    International Nuclear Information System (INIS)

    Chela-Flores, J.; Ghassib, H.B.

    1981-08-01

    A temperature-dependent theory is presented for HeII, which is based on both a gauge-theoretic formulation as well as a mean-field (Hartree) approach. A simple model calculation is then performed within this framework for the liquid structure factor of the system. In particular, explicit expressions are obtained for the low-momentum-transfer and low-temperature limits, which seem to conform with the available experimental data. Further, the curvature of the structure factor is predicted, under these circumstances, to be only mildly dependent on temperature. Throughout, we compare and contrast with other theoretical attempts, including Feynman's. (author)

  10. OR TEP-II: a FORTRAN Thermal-Ellipsoid Plot Program for crystal structure illustrations

    International Nuclear Information System (INIS)

    Johnson, C.K.

    1976-03-01

    A computer program is described for drawing crystal structure illustrations using a mechanical plotter. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids on the atomic sites. The program can produce stereoscopic pairs of illustrations which aid in the visualization of complex packing arrangements of atoms and thermal motion patterns. Interatomic distances, bond angles, and principal axes of thermal motion are also calculated to aid the structural study. The most recent version of the program, OR TEP-II, has a hidden-line-elimination feature to omit those portions of atoms or bonds behind other atoms or bonds

  11. Concept and structure of instrumentation and control of the Atucha II nuclear power plant

    International Nuclear Information System (INIS)

    Garzon, D.; Roca, J.L.

    1987-01-01

    The general structure of instrumentation and control of Atucha II nuclear power plant as well as the technologies used, are described: concepts of functional decentralization and physical centralization; concept of functional group and functional complex; description of the technologies used (physical support) in the project of plant instrumentation and control; description of the different automation levels on the basis of concepts of control interface, automatism, regulation, group and subgroup controls; principles of signal conditioning; concept of announcement of alarms and state: supervisory computer, description of HAS (Hard wired Alarm System) and CAS (Computer Alarm System); application of the above mentioned structure to the project of another type of plants. (Author)

  12. Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles

    Directory of Open Access Journals (Sweden)

    Mayank Aggarwal

    2014-03-01

    Full Text Available Human carbonic anhydrases (CAs are zinc metalloenzymes that catalyze the hydration and dehydration of CO2 and HCO3−, respectively. The reaction follows a ping-pong mechanism, in which the rate-limiting step is the transfer of a proton from the zinc-bound solvent (OH−/H2O in/out of the active site via His64, which is widely believed to be the proton-shuttling residue. The decreased catalytic activity (∼20-fold lower with respect to the wild type of a variant of CA II in which His64 is replaced with Ala (H64A CA II can be enhanced by exogenous proton donors/acceptors, usually derivatives of imidazoles and pyridines, to almost the wild-type level. X-ray crystal structures of H64A CA II in complex with four imidazole derivatives (imidazole, 1-methylimidazole, 2-methylimidazole and 4-methylimidazole have been determined and reveal multiple binding sites. Two of these imidazole binding sites have been identified that mimic the positions of the `in' and `out' rotamers of His64 in wild-type CA II, while another directly inhibits catalysis by displacing the zinc-bound solvent. The data presented here not only corroborate the importance of the imidazole side chain of His64 in proton transfer during CA catalysis, but also provide a complete structural understanding of the mechanism by which imidazoles enhance (and inhibit when used at higher concentrations the activity of H64A CA II.

  13. Coordination structure of adsorbed Zn(II) at Water-TiO2 interfaces

    Energy Technology Data Exchange (ETDEWEB)

    He, G.; Pan, G.; Zhang, M.; Waychunas, G.A.

    2011-01-15

    The local structure of aqueous metal ions on solid surfaces is central to understanding many chemical and biological processes in soil and aquatic environments. Here, the local coordination structure of hydrated Zn(II) at water-TiO{sub 2} interfaces was identified by extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) spectroscopy combined with density functional theory (DFT) calculations. A nonintegral coordination number of average {approx}4.5 O atoms around a central Zn atom was obtained by EXAFS analysis. DFT calculations indicated that this coordination structure was consistent with the mixture of 4-coordinated bidentate binuclear (BB) and 5-coordinated bidentate mononuclear (BM) metastable equilibrium adsorption (MEA) states. The BB complex has 4-coordinated Zn, while the monodentate mononuclear (MM) complex has 6-coordinated Zn, and a 5-coordinated adsorbed Zn was found in the BM adsorption mode. DFT calculated energies showed that the lower-coordinated BB and BM modes were thermodynamically more favorable than the higher-coordinated MM MEA state. The experimentally observed XANES fingerprinting provided additional direct spectral evidence of 4- and 5-coordinated Zn-O modes. The overall spectral and computational evidence indicated that Zn(II) can occur in 4-, 5-, and 6-oxygen coordinated sites in different MEA states due to steric hindrance effects, and the coexistence of different MEA states formed the multiple coordination environments.

  14. Synthesis, structural characterization, crystal structure and theoretical study of a Pd(II)-salen complex with propylene linkage

    Science.gov (United States)

    Azam, Mohammad; Al-Resayes, Saud I.; Soliman, Saied M.; Kruszynska, Agata Trzesowska; Kruszynski, Rafal

    2017-06-01

    A Pd(II)-salen complex derived from salen ligand is reported. The reported complex is investigated by microanalyses (C, H, N), ESI-MS spectrometry, FT-IR, 1H and 13C NMR and UV/Vis spectroscopic studies. In addition, crystal structure measurement study has also been carried out in order to confirm the structure of Pd(II)-salen complex. In order to explore the insights into the structural bonding of the studied complex, computational measurements has been carried out. Combined topology and NBO studies were made to explore the nature of Pdsbnd O and Pdsbnd N bonding in the complex. The natural charges showed that the transfers of the negative charge from the ligand to palladium atom is at 1.4157-1.4312 e. Atom in a molecule (AIM) analysis showed the electron density (ρ(r) > 0.1) and its Laplacian (∇2 ρ(r) > 0). These topological parameters showed that covalent bonding interactions are dominant in Pdsbnd N and Pdsbnd O bonds. However, Pdsbnd N bonds have more covalent characters than Pdsbnd O bonds, which is further confirmed by the ratio of local electron potential energy density to the local electron kinetic energy density (|V(r)|/G(r)) found to be higher for Pdsbnd N bonds (1.1683-1.1993) as compared to Pdsbnd O bonds (1.0689-1.0926). AIM and NBO reveal that shorter Pdsbnd N and Pdsbnd O bonds have higher interaction energies (Eint) and hence higher bond covalence.

  15. Precision photonic band structure calculation of Abrikosov periodic lattice in type-II superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Kokabi, Alireza; Zandi, Hesam; Khorasani, Sina [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of); Fardmanesh, Mehdi [School of Electrical Engineering, Sharif University of Technology, P.O. Box 11365-9363, Tehran (Iran, Islamic Republic of)], E-mail: fardmanesh@sharif.edu

    2007-09-01

    We have performed a numerical solution for band structure of an Abrikosov vortex lattice in type-II superconductors forming a periodic array in two dimensions for applications of incorporating the photonic crystals concept into superconducting materials with possibilities for optical electronics. The implemented numerical method is based on the extensive numerical solution of the Ginzburg-Landau equation for calculating the parameters of the two-fluid model and obtaining the band structure from the permittivity, which depends on the above parameters and the frequency. This is while the characteristics of such crystals highly vary with an externally applied static normal magnetic field, leading to nonlinear behavior of the band structure, which also has nonlinear dependence on the temperature. The similar analysis for every arbitrary lattice structure is also possible to be developed by this approach as presented in this work. We also present some examples and discuss the results.

  16. Torque and optical traps

    African Journals Online (AJOL)

    STORAGESEVER

    2008-12-29

    Dec 29, 2008 ... Optical traps are an important tool for research in the field of single molecule biophysics. Recent advances in optical trapping have extended their functionality from simple linear manipulation and measurement of forces, to now the ability to rotate objects and measure torques. This mini review summarizes ...

  17. Versatile electrostatic trap

    NARCIS (Netherlands)

    van Veldhoven, J.; Bethlem, H.L.; Schnell, M.; Meijer, G.

    2006-01-01

    A four electrode electrostatic trap geometry is demonstrated that can be used to combine a dipole, quadrupole, and hexapole field. A cold packet of ND315 molecules is confined in both a purely quadrupolar and hexapolar trapping field and additionally, a dipole field is added to a hexapole field to

  18. Novel RNA structural features of an alternatively splicing group II intron from Clostridium tetani.

    Science.gov (United States)

    McNeil, Bonnie A; Zimmerly, Steven

    2014-06-01

    Group II introns are ribozymes in bacterial and organellar genomes that function as self-splicing introns and as retroelements. Previously, we reported that the group II intron C.te.I1 of Clostridium tetani alternatively splices in vivo to produce five distinct coding mRNAs. Accurate fusion of upstream and downstream reading frames requires a shifted 5' splice site located 8 nt upstream of the usual 5' GUGYG motif. This site is specified by the ribozyme through an altered intron/exon-binding site 1 (IBS1-EBS1) pairing. Here we use mutagenesis and self-splicing assays to investigate in more detail the significance of the structural features of the C.te.I1 ribozyme. The shifted 5' splice site is shown to be affected by structures in addition to IBS1-EBS1, and unlike other group II introns, C.te.I1 appears to require a spacer between IBS1 and the GUGYG motif. In addition, the mechanism of 3' exon recognition is modified from the ancestral IIB mechanism to a IIA-like mechanism that appears to be longer than the typical single base-pair interaction and may extend up to 4 bp. The novel ribozyme properties that have evolved for C.te.I1 illustrate the plasticity of group II introns in adapting new structural and catalytic properties that can be utilized to affect gene expression. © 2014 McNeil and Zimmerly; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  19. The Usefulness of the APACHE II Score in Obstetric Critical Care: A Structured Review.

    Science.gov (United States)

    Ryan, Helen M; Sharma, Sumedha; Magee, Laura A; Ansermino, J Mark; MacDonell, Karen; Payne, Beth A; Walley, Keith R; von Dadelszen, Peter

    2016-10-01

    To assess the performance of the Acute Physiology and Chronic Health Evaluation II (APACHE II) mortality prediction model in pregnant and recently pregnant women receiving critical care in low-, middle-, and high-income countries during the study period (1985-2015), using a structured literature review. Ovid MEDLINE, Embase, Web of Science, and Evidence-Based Medicine Reviews, searched for articles published between 1985 and 2015. Twenty-five studies (24 publications), of which two were prospective, were included in the analyses. Ten studies were from high-income countries (HICs), and 15 were from low- and middle-income countries (LMICs). Median study duration and size were six years and 124 women, respectively. ICU admission complicates 0.48% of deliveries, and pregnant and recently pregnant women account for 1.49% of ICU admissions. One quarter were admitted while pregnant, three quarters of these for an obstetric indication and for a median of three days. The median APACHE II score was 10.9, with a median APACHE II-predicted mortality of 16.6%. Observed mortality was 4.6%, and the median standardized mortality ratio was 0.36 (interquartile range 0.23 to 0.73). The standardized mortality ratio was critical care, whether they reside in HICs or LMICs. There is a need for a pregnancy-specific outcome prediction model for these women. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  20. Scanning tunneling microscopy investigation of nano-structured α-K5PW11(M x OH2)O39(M = Mn(II), Co(II), Ni(II), and Zn(II)) Keggin heteropolyacid catalyst monolayers.

    Science.gov (United States)

    Choi, Jung Ho; Kang, Tae Hun; Bang, Yongju; Yoo, Jaekyeong; Jun, Jin Oh; Song, In Kyu

    2014-11-01

    Nano-structured α-K5PW11(M x OH2)O39 (M = Mn(II), Co(II), Ni(II), and Zn(II)) Keggin heteropolyacids (HPAs) were investigated by scanning tunneling microscopy (STM) and tunneling spectroscopy (TS) measurements in order to elucidate their redox property and oxidation catalysis. HPA molecules formed two-dimensional self-assembled monolayer arrays on highly oriented pyrolytic graphite (HOPG) surface. Furthermore, HPAs exhibited a distinctive current-voltage behavior referred to as negative differential resistance (NDR) phenomenon. The measured NDR peak voltage of HPAs was correlated with the reduction potential and the absorption edge energy determined by electrochemical method and UV-visible spectroscopy, respectively. NDR peak voltage of HPAs appeared at less negative voltage with increasing reduction potential and with decreasing UV-visible absorption edge energy. The correlations strongly suggested that NDR phenomenon was closely related to the redox property of HPAs. Vapor-phase oxidation of benzyl alcohol to benzaldehyde was carried out as a model reaction to track the oxidation catalysis of HPAs. NDR peak voltage appeared at less negative voltage with increasing yield for benzaldehyde.

  1. Changes in the molecular structure of a type II-S kerogen (Monterey Formation, USA) during sequential chemical degradation

    NARCIS (Netherlands)

    Sinninghe Damsté, J.S.; Hold, I.M.; Brussee, N.J.; Schouten, S.

    1998-01-01

    Flash pyrolysis and sequential chemical degradation were combined to study the molecular composition of an immature Type II-S kerogen from the Miocene Monterey Formation. Firstly, base hydrolysis was performed in order to hydrolyse ester bonds, in the second step aliphatic ethers were cleaved and in

  2. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Energy Technology Data Exchange (ETDEWEB)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca [Department of Chemical Engineering, McGill University, Montreal H3A 0C5 (Canada)

    2016-08-15

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  3. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Directory of Open Access Journals (Sweden)

    Thomas M. Vlasic

    2016-08-01

    Full Text Available This work uses density functional theory (DFT to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane, at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  4. New nano-complexes of Zn(II), Cu(II), Ni(II) and Co(II) ions; spectroscopy, thermal, structural analysis, DFT calculations and antimicrobial activity application

    Science.gov (United States)

    El-Shafiy, Hoda F.; Saif, M.; Mashaly, Mahmoud M.; Halim, Shimaa Abdel; Eid, Mohamed F.; Nabeel, A. I.; Fouad, R.

    2017-11-01

    This work presents synthesis, characterization, and application of several metal (II) complexes with (E)-2-hydroxy-N/-((thiophen-2-yl)methylene)benzohydrazide (H2L). Prepared complexes were identified by elemental, thermal, FT-IR, UV-Vis, 1H NMR, and XRD analysis, as well as molar conductivity and magnetic moment measurements. Changes in FT-IR and 1H NMR spectra of hydrazone ligand upon coordination indicated that the ligand behaves the same way as a monoanonic ligand with ONS donor sites. Kinetic parameters were determined for each thermal degradation stage of the ligand and its complexes using 'Coats-Redfern' method. All results confirm that all prepared compounds have 1:2 metal-to-ligand stoichiometry except Zn(II) complex, which has 1:1 metal-to-ligand stoichiometry. The antimicrobial activity for complexes was investigated. The antimicrobial activity results revealed that Zn(II) complex (1) has a good potency against gram positive bacteria (E. coli) and gram negative bacteria (P. vulgaris) in comparision with doxymycin standard, AT B3LYP/6-311G (d,p) level, Density Functional Theory (DFT) calculations were carried out to investigate the optimized structure of both, the ligand and the complexes. Total energy, energy of HOMO, and LUMO as well as Mullikan atomic charges were calculated. Dipole moment, orientation, and structure activity relationship were performed and discussed.DFT calculations, moreover, confirmed practical antimicrobial results.

  5. Rational assembly of soluble copper(II) phosphonates: synthesis, structure and magnetism of molecular tetranuclear copper(II) phosphonates.

    Science.gov (United States)

    Chandrasekhar, Vadapalli; Senapati, Tapas; Dey, Atanu; Sañudo, E Carolina

    2011-02-21

    The reactions of the dinuclear copper complexes [Cu(2)(L)(OAc)] [H(3)L = N,N'-(2-hydroxypropane-1,3-diyl)bis(salicylaldimine) or [Cu(2)(L')(OAc)] (H(3)L' = N,N'-(2-hydroxypropane-1,3-diyl)bis(4,5-dimethylsalicylaldimine)] with various phosphonic acids, RPO(3)H(2) (R = t-Bu, Ph, c-C(5)H(9), c-C(6)H(11) or 2,4,6-i-Pr(3)-C(6)H(2)), leads to the replacement of the acetate bridge affording tetranuclear copper(II) phosphonates, [Cu(4)(L)(2)(t-BuPO(3))](CH(3)OH)(2)(C(6)H(6)) (1), [Cu(4)(L)(2)(PhPO(3))(H(2)O)(2)(NMe(2)CHO)](H(2)O)(2) (2), [Cu(4)(L')(2)(C(5)H(9)PO(3))](CH(3)OH)(2) (3), [Cu(4)(L')(2)(C(6)H(11)PO(3)](MeOH)(4)(H(2)O)(2) (4) and [Cu(4)(L')(2)(C(30)H(46)P(2)O(5))](PhCH(3)) (5). The molecular structures of 1-4 reveal that a [RPO(3)](2-) ligand is involved in holding the four copper atoms together by a 4.211 coordination mode. In 5, an in situ formed [(RPO(2))(2)O](4-) ligand bridges two pairs of the dinuclear subunits. Magnetic studies on these complexes reveal that the phosphonate ligand is an effective conduit for magnetic interaction among the four copper centers present; a predominantly antiferromagnetic interaction is observed at low temperatures.

  6. Halide/pseudohalide complexes of cadmium(II) with benzimidazole: Synthesis, crystal structures and fluorescence properties

    Science.gov (United States)

    Zhao, Hai-Yan; Yang, Fu-Li; Li, Na; Wang, Xiao-Jing

    2017-11-01

    Two new dinuclear Cd(II) complexes, [CdL1Cl2]2·H2O (1) and [CdL1(N3)2]2·CH3OH (2) and one dicyanamide bridged one-dimensional polynuclear network [CdL1(μ1,5-dca)dca]n (3) of the potentially tridentate NNN-donor Schiff base 2-((1H-benzimidazol-2-yl-ethylimino)-methyl)pyridine (L1) and another dinucler Cd(II) complex [CdL2Cl(dca)]2 (4) of a similar NNN-donor Schiff base ligand 2-((1H-benzimidazol-2-yl-propylimino)-methyl)pyridine (L2), have been synthesized and characterized by elemental analyses, IR and single crystal X-ray crystallography. The ligands L1 and L2 are [1 + 1] condensation products of pyridine-2-carbaldehyde with 2-aminoethyl-1H-benzimidazole and 2-aminopropyl-1H-benzimidazole, respectively. In the complexes 1 and 4 the two Cd(II) centers are held together by the bridged chloride ligands, while in 2 the two Cd(II) centers are bridged by μ1,1-azide ions. Complex 3 has a one-dimensional infinite chain structure in which Cd(II) ions are bridged by single dicyanamide groups in end-to-end fashion. All the metal centers have a distorted octahedral geometry and H-bonding or π⋯π interactions are operative to bind the complex units in the solid state. Furthermore, these complexes have been investigated by thermogravimetric analyses and fluorescence spectra.

  7. Structural and evolutionary aspects of antenna chromophore usage by class II photolyases.

    Science.gov (United States)

    Kiontke, Stephan; Gnau, Petra; Haselsberger, Reinhard; Batschauer, Alfred; Essen, Lars-Oliver

    2014-07-11

    Light-harvesting and resonance energy transfer to the catalytic FAD cofactor are key roles for the antenna chromophores of light-driven DNA photolyases, which remove UV-induced DNA lesions. So far, five chemically diverse chromophores have been described for several photolyases and related cryptochromes, but no correlation between phylogeny and used antenna has been found. Despite a common protein topology, structural analysis of the distantly related class II photolyase from the archaeon Methanosarcina mazei (MmCPDII) as well as plantal orthologues indicated several differences in terms of DNA and FAD binding and electron transfer pathways. For MmCPDII we identify 8-hydroxydeazaflavin (8-HDF) as cognate antenna by in vitro and in vivo reconstitution, whereas the higher plant class II photolyase from Arabidopsis thaliana fails to bind any of the known chromophores. According to the 1.9 Å structure of the MmCPDII·8-HDF complex, its antenna binding site differs from other members of the photolyase-cryptochrome superfamily by an antenna loop that changes its conformation by 12 Å upon 8-HDF binding. Additionally, so-called N- and C-motifs contribute as conserved elements to the binding of deprotonated 8-HDF and allow predicting 8-HDF binding for most of the class II photolyases in the whole phylome. The 8-HDF antenna is used throughout the viridiplantae ranging from green microalgae to bryophyta and pteridophyta, i.e. mosses and ferns, but interestingly not in higher plants. Overall, we suggest that 8-hydroxydeazaflavin is a crucial factor for the survival of most higher eukaryotes which depend on class II photolyases to struggle with the genotoxic effects of solar UV exposure. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  8. Adsorption and desorption of Cd(II) onto titanate nanotubes and efficient regeneration of tubular structures

    International Nuclear Information System (INIS)

    Wang, Ting; Liu, Wen; Xu, Nan; Ni, Jinren

    2013-01-01

    Highlights: ► Satisfactory reuse of TNTs due to easy regeneration of tubular structures. ► TNTs regeneration using only 2% of NaOH needed for virgin TNTs preparation. ► Excellent regeneration attributed to steady TNTs skeleton and complex form of TNTs-OCd + OH − onto adsorbed TNTs. -- Abstract: Efficient regeneration of desorbed titanate nanotubes (TNTs) was investigated with cycled Cd(II) adsorption and desorption processes. After desorption of Cd (II) from TNTs using 0.1 M HNO 3 , regeneration could be simply achieved with only 0.2 M NaOH at ambient temperature, i.e. 2% of the NaOH needed for virgin TNTs preparation at 130 °C. The regenerated TNTs displayed similar adsorption capacity of Cd(II) even after six recycles, while significant reduction could be detected for desorbed TNTs without regeneration. The virgin TNTs, absorbed TNTs, desorbed TNTs and regenerated TNTs were systematically characterized. As results, the ion-exchange mechanism with Na + in TNTs was convinced with obvious change of -TiO(ONa) 2 by FTIR spectroscopy. The easy recovery of the damaged tubular structures proved by TEM and XRD was ascribed to asymmetric distribution of H + and Na + on the surface side and interlayer region of TNTs. More importantly, the cost-effective regeneration was found possibly related to complex form of TNTs-OCd + OH − onto the adsorbed TNTs, which was identified with help of X-ray photoelectron spectroscopy, and further indicated due to high relevance to an unexpected mole ratio of 1:1 between exchanged Na + and absorbed Cd(II)

  9. Stokes shift and fine-structure splitting in CdSe/CdTe invert type-II ...

    Indian Academy of Sciences (India)

    Using the atomistic tight-binding (TB) theory and configuration interaction (CI) description, it is showed that the Stokes shift and fine-structure splitting (FSS) in semiconductor core/shell nanocrystals are predominantly affected by the shell thickness and band profiles. CdSe/CdTe invert type-II and CdTe/CdSe type-II core/shell ...

  10. Structure, dynamics, and energetics of the primary photochemistry of photosystem II of oxygenic photosynthesis.

    Science.gov (United States)

    Diner, Bruce A; Rappaport, Fabrice

    2002-01-01

    Recent progress in two-dimensional and three-dimensional electron and X-ray crystallography of Photosystem II (PSII) core complexes has led to major advances in the structural definition of this integral membrane protein complex. Despite the overall structural and kinetic similarity of the PSII reaction centers to their purple non-sulfur photosynthetic bacterial homologues, the different cofactors and subtle differences in their spatial arrangement result in significant differences in the energetics and mechanism of primary charge separation. In this review we discuss some of the recent spectroscopic, structural, and mutagenic work on the primary and secondary electron transfer reactions in PSII, stressing what is experimentally novel, what new insights have appeared, and where questions of interpretation remain.

  11. Current transient spectroscopy for trapping analysis on Au-free AlGaN/GaN Schottky barrier diode

    Science.gov (United States)

    Hu, J.; Stoffels, S.; Lenci, S.; Bakeroot, B.; Venegas, R.; Groeseneken, G.; Decoutere, S.

    2015-02-01

    This paper presents a combined technique of high voltage off-state stress and current transient measurements to investigate the trapping/de-trapping characteristics of Au-free AlGaN/GaN Schottky barrier diodes. The device features a symmetric three-terminal structure with a central anode contact surrounded by two separate cathodes. Under the diode off-state stress conditions, the two separate cathodes were electrically shorted. The de-trapping dynamics was studied by monitoring the recovery of the two-dimensional electron gas (2DEG) current at different temperatures by applying 0.5 V at cathode 2 while grounding cathode 1. During the recovery, the anode contact acts as a sensor of changes in diode leakage current. This leakage variation was found to be mainly due to the barrier height variation. With this method, the energy level and capture cross section of different traps in the AlGaN/GaN Schottky barrier diode can be extracted. Furthermore, the physical location of different trapping phenomena is indicated by studying the variation of the diode leakage current during the recovery. We have identified two distinct trapping mechanisms: (i) electron trapping at the AlGaN surface in the vicinity of the Schottky contact which results in the leakage reduction (barrier height ϕB increase) together with RON degradation; (ii) the electron trapping in the GaN channel layer which partially depletes the 2DEG. The physical origin of the two different traps is discussed in the text.

  12. Research of composition and structure of complex Cd(II tetrafluoroborates with phenylenediamines

    Directory of Open Access Journals (Sweden)

    M.V. Shestakova

    2016-05-01

    Full Text Available Borofluoric acid and its various products, for example complex metals tetrafluoroborates, become widely used in electrochemical processes at refinement of metals, when receiving soldering fluxes. An interesting feature of tetrafluoroborate complexes of metals with organic ligands is that in these compounds the BF4- group has various nature of bond. Aim: The aim of this work is to confirm the established earlier dependence between basicity of organic ligand and structure of the coordination sphere of tetrafluoroborate complex. Materials and Methods: By preparative way the complex tetrafluoroborates Cd(II with isomeric o-, m-, p-phenylenediamine (PD are synthesized. The composition and the structure of the synthesized complex compounds are defined by series of physical and chemical methods of research. According to results of elemental, titrimetric and nuclear-absorbing analyses and without dependency on way of synthesis for m- and p-isomers the [Cd(PD2](BF42 bindings are implemented. In case of OPD use at synthesis without solvent the [Cd(OPD2](BF42 complex has been received. Results: Measurements results of solutions molar conductivity of bonds in dimethyl formamide demonstrate that complexes are the three-ionic electrolytes of the general structure of [Cd(PD4](BF42, and in case of OPD use – the [Cd(OPD2](BF42. Coordination centers of organic ligands and outer-sphere nature of tetrafluoroborate ion bond are defined by spectroscopy IR. Influence of provision of amino groups in diamine molecule on composition and structure of complexes is noted. Conclusions: The established structure of the coordination sphere of the Cd(II tetrafluoroborate complexes with isomeric phenylenediamines allows to draw conclusion about their tetrahedral configuration as such structure of coordination node is characteristic for this metal as complexing agent with 4 as coordination number.

  13. Diversity, mobility, and structural and functional evolution of group II introns carrying an unusual 3' extension

    Directory of Open Access Journals (Sweden)

    Tourasse Nicolas J

    2011-12-01

    Full Text Available Abstract Background Group II introns are widespread genetic elements endowed with a dual functionality. They are catalytic RNAs (ribozymes that are able of self-splicing and they are also mobile retroelements that can invade genomic DNA. The group II intron RNA secondary structure is typically made up of six domains. However, a number of unusual group II introns carrying a unique extension of 53-56 nucleotides at the 3' end have been identified previously in bacteria of the Bacillus cereus group. Methods In the present study, we conducted combined sequence comparisons and phylogenetic analyses of introns, host gene, plasmid and chromosome of host strains in order to gain insights into mobility, dispersal, and evolution of the unusual introns and their extension. We also performed in vitro mutational and kinetic experiments to investigate possible functional features related to the extension. Results We report the identification of novel copies of group II introns carrying a 3' extension including the first two copies in bacteria not belonging to the B. cereus group, Bacillus pseudofirmus OF4 and Bacillus sp. 2_A_57_CT2, an uncharacterized species phylogenetically close to B. firmus. Interestingly, the B. pseudofirmus intron has a longer extension of 70 bases. From sequence comparisons and phylogenetic analyses, several possible separate events of mobility involving the atypical introns could be identified, including both retrohoming and retrotransposition events. In addition, identical extensions were found in introns that otherwise exhibit little sequence conservation in the rest of their structures, with the exception of the conserved and catalytically critical domains V and VI, suggesting either separate acquisition of the extra segment by different group II introns or a strong selection pressure acting on the extension. Furthermore, we show by in vitro splicing experiments that the 3' extension affects the splicing properties differently in

  14. Mn(HPO3): A new manganese (II) phosphite with a condensed structure

    International Nuclear Information System (INIS)

    Chung, U-Chan; Mesa, Jose L.; Pizarro, Jose L.; Jubera, Veronique; Lezama, Luis; Arriortua, Maria I.; Rojo, Teofilo

    2005-01-01

    A new manganese (II) phosphite with the formula Mn(HPO 3 ) has been synthesised under mild hydrothermal conditions and autogenous pressure. Large pink coloured single crystals were obtained, allowing the resolution of the structure by x-ray diffraction. Mn(HPO 3 ) crystallises in the P2 1 /c monoclinic space group with a=8.036(3) A, b=8.240(3) A, c=10.410(3) A, β=124.73(3) deg. and Z=8. The structure consists of a three-dimensional, compact framework of edge sharing MnO 6 octahedra linked to phosphite groups via oxygens. The presence of the phosphite anion has been confirmed by IR spectroscopy. Mn(HPO 3 ) presents a high thermal stability limit of 580 deg. C, before rapid transformation to Mn 2 P 2 O 7 occurs. Photoluminescence and diffuse reflectance spectroscopy studies show the presence of high spin Mn(II) in significantly distorted octahedral coordination with Dq and Racah parameters of Dq=820, B=910 and C=3135 cm -1 . The ESR spectra, performed at different temperatures, are isotropic with a g-value of 2.00(1). Magnetic measurements indicate global antiferromagnetic interactions with a ferromagnetic transition at 15 K, attributed to a canting of the antiferromagneticaly aligned spins. - Graphical abstract: Crystal structure of Mn(HPO 3 )

  15. An integrated view of the 1987 Australian monsoon and its mesoscale convective systems. II - Vertical structure

    Science.gov (United States)

    Mapes, Brian; Houze, Robert A., Jr.

    1993-01-01

    The vertical structure of monsoon thermal forcing by precipitating convection is diagnosed in terms of horizontal divergence. Airborne Doppler-radar divergence profiles from nine diverse mesoscale convective systems (MCSs) are presented. The MCSs consisted of multicellular convective elements which in time gave rise to areas of stratiform precipitation. Each of the three basic building blocks of the MCSs - convective, intermediary, and stratiform precipitation areas - has a consistent, characteristic divergence profile. Convective areas have low-level convergence, with its peak at 2-4 km altitude, and divergence above 6 km. Intermediary areas have convergence aloft, peaked near 10 km, feeding into mean ascent high in the upper troposphere. Stratiform areas have mid-level convergence, indicating a mesoscale downdraught below the melting level, and a mesoscale updraught aloft. Rawinsonde composite divergence profiles agree with the Doppler data in at least one important respect: the lower-tropospheric convergence into the MCSs peaks 2-4-km above the surface. Rawinsonde vorticity profiles show that monsoonal tropical cyclones spin-up at these elevated levels first, then later descend to the surface. Rawinsonde observations on a larger, continental scale demonstrate that at large horizontal scales only the 'gravest vertical mode' of MCS heating is felt, while the effects of shallower components of the heating (or divergence) profiles are trapped near the heating, as predicted by geostrophic adjustment theory.

  16. Structure of the minor pseudopilin XcpW from the Pseudomonas aeruginosa type II secretion system

    Energy Technology Data Exchange (ETDEWEB)

    Franz, Laura P.; Douzi, Badreddine; Durand, Eric; Dyer, David H.; Voulhouxd, Romé; Forest, Katrina T. (CNRS-UMR); (CNRS-CRMD); (UW)

    2012-01-13

    Pseudomonas aeruginosa utilizes the type II secretion machinery to transport virulence factors through the outer membrane into the extracellular space. Five proteins in the type II secretion system share sequence homology with pilin subunits of type IV pili and are called the pseudopilins. The major pseudopilin X{sub cp}T{sub G} assembles into an intraperiplasmic pilus and is thought to act in a piston-like manner to push substrates through an outer membrane secretin. The other four minor pseudopilins, X{sub cp}U{sub H}, X{sub cp}V{sub I}, X{sub cp}W{sub J} and X{sub cp}X{sub K}, play less well defined roles in pseudopilus formation. It was recently discovered that these four minor pseudopilins form a quaternary complex that is presumed to initiate the formation of the pseudopilus and to localize to its tip. Here, the structure of X{sub cp}W{sub J} was refined to 1.85 {angstrom} resolution. The structure revealed the type IVa pilin fold with an embellished variable antiparallel {beta}-sheet as also found in the X{sub cp}W{sub J} homologue enterotoxigenic Escherichia coli G{sub sp}J{sub W} and the X{sub cp}U{sub H} homologue Vibrio cholerae E{sub ps}U{sub H}. It is proposed that the exposed surface of this sheet may cradle the long N-terminal 1 helix of another pseudopilin. The final 31 amino acids of the X{sub cp}W{sub J} structure are instrinsically disordered. Deletion of this unstructured region of X{sub cp}W{sub J} did not prevent type II secretion in vivo.

  17. Structural diversity of three Cu(II) compounds based on a new tripodal zwitterionic ligand: Syntheses, structures and properties

    Science.gov (United States)

    Zhou, Jie; Zhao, Jing-Song; Feng, Jing; Zhang, Xiao-Feng; Xu, Jian; Du, Lin; Xie, Ming-Jin; Zhao, Qi-Hua

    2018-03-01

    An exploration of reactions of 1,1‧,1″-(benzene-1,3,5-triyltris(methylene))tris(4-carboxypyridinium)-tribromide (H3LBr3) with Cu(II) salt under different pH conditions has led to the formation of three complexes, [Cu(HL)2(H2O)3]·4(ClO4)·3H2O (1), [Cu2(HL)(μ3-OH)(μ2-H2O)(H2O)2]·4(ClO4)·6H2O (2), and [Cu3(L)2Cl6(H2O)4]·4H2O (3). Single-crystal X-ray analyses revealed that complex 1 displays a discrete mononuclear structure with the ligand in a bowl-shaped configuration. Complex 2 possesses a tetranuclear 1D beaded chain structure. While complex 3 features a discrete trinuclear 'H-type' structure with the ligand in a chair-like configuration. The distinct compositions and structures of 1-3 are mainly ascribed to the different pH values of the reaction solution, the influences of anions, as well as the configurations which the zwitterion ligands adopt. The magnetic properties of 2, and the photoluminescence properties of 2, and 3 have been investigated. Moreover, powder X-ray diffraction, infrared spectroscopy, and elemental analysis were also performed.

  18. Carborane-containing urea-based inhibitors of glutamate carboxypeptidase II: Synthesis and structural characterization

    Czech Academy of Sciences Publication Activity Database

    Youn, S.; Kim, K.I.; Ptáček, Jakub; Ok, K.; Nováková, Zora; Kim, Y.; Koo, J.; Bařinka, Cyril; Byun, Y.

    2015-01-01

    Roč. 25, č. 22 (2015), s. 5232-5236 ISSN 0960-894X R&D Projects: GA ČR GAP301/12/1513; GA MŠk(CZ) ED1.1.00/02.0109 Grant - others:GA MŠk(CZ) CZ.1.07/2.3.00/30.0045 Institutional support: RVO:86652036 Keywords : Carborane * Glutamate carboxypeptidase II * X-ray crystal structure Subject RIV: FR - Pharmacology ; Medidal Chemistry Impact factor: 2.486, year: 2015

  19. Determination of Ni(II) crystal structure by powder x-ray diffraction ...

    African Journals Online (AJOL)

    X-ray powder diffraction pattern was used to determine the length of the unit cell, “a”, the lattice structure type, and the number of atoms per unit cell of Ni(II) crystal. The “a” value was determined to be 23.66 ± 0.005 Å, particle size of 34.87 nm, volume 13.24 Å and Strain value ε = 9.8 x 10-3. The cell search on PXRD patterns ...

  20. Crystal Structures, Properties and Reactivity of Selected Macrocyclic and Chelate Complexes of Ni(II)

    OpenAIRE

    Churchard, Andrew James

    2012-01-01

    In this dissertation we describe the structure, properties and decomposition reactions of a series of Ni(II) coordination complexes formed from reaction of the appropriate macrocyclic or chelating ligand with a simple nickel salt. The ligands used were 12aneS4 (1,4,7,10-tetrathiacyclododecane), 14aneS4 (1,4,8,11-tetrathiacyclotetradecane), cyclam (1,4,8,11-tetraazacyclotetradecane), dppe (1,2- (diphenylphosphino)ethane), and PP3 (tris-(2-(diphenylphosphino)ethyl)phosphine). The wo...

  1. Photometrical analysis of the Neck-Line structure of Comet Bennet 1970II

    International Nuclear Information System (INIS)

    Fulle, M.; Sedmak, G.

    1988-01-01

    The Kimura and Liu (1977) analysis of the motion in space of cometary dust tail grains, which furnished information on the size-dependence of the dust ejection velocity from the inner coma and the size distribution on a millimetric scale, is presently applied to the Neck-Line Structure (NLS) displayed by Comet Bennett 1970II at the begining of May, 1970. Attention is given to two photographs of the comet which have been analyzed by digital image processing in order to extract reliable photometric data; the strong excess of millimetric grains noted is in agreement with the Fulle (1987) results for preperihelion times. 24 references

  2. Structure and Ligand Selection of Hemoglobin II from Lucina pectinata*S⃞

    OpenAIRE

    Gavira, José A.; Camara-Artigas, Ana; De Jesús-Bonilla, Walleska; López-Garriga, Juan; Lewis, Ariel; Pietri, Ruth; Yeh, Syun-Ru; Cadilla, Carmen L.; García-Ruiz, Juan Manuel

    2008-01-01

    Lucina pectinata ctenidia harbor three heme proteins: sulfide-reactive hemoglobin I (HbILp) and the oxygen transporting hemoglobins II and III (HbIILp and HbIIILp) that remain unaffected by the presence of H2S. The mechanisms used by these three proteins for their function, including ligand control, remain unknown. The crystal structure of oxygen-bound HbIILp shows a dimeric oxyHbIILp where oxygen is tightly anchored to the heme through hydrogen bonds with Tyr3...

  3. Trans-ligand-dependent arrangement (bent or linear) of Pt II-bound dialkylcyanamide ligands: Molecular structure of trans-dichloro(dimethylcyanamide)(dimethyl sulfoxide)platinum(II)

    Science.gov (United States)

    Anisimova, Tatyana B.; Bokach, Nadezhda A.; Fritsky, Igor O.; Haukka, Matti

    2011-11-01

    The title compound, trans-[PtCl 2(NCNMe 2)(Me 2SO)], is the first example of the structurally characterized Pt II species having the nitrile and the sulfoxide ligands in the trans-position to each other. The most significant feature of this structure is the non-linear arrangement of the Pt sbnd N1 sbnd C1 fragment providing the rare case of the bent form of the dialkylcyanamide ligand.

  4. Electron transfer and atom exchange between aqueous Fe(II) and structural Fe(III) in clays. Role in U and Hg(II) transformations

    Energy Technology Data Exchange (ETDEWEB)

    Scherer, Michelle [Univ. of Iowa, Iowa City, IA (United States)

    2016-08-31

    During this project, we investigated Fe electron transfer and atom exchange between aqueous Fe(II) and structural Fe(III) in clay minerals. We used selective chemical extractions, enriched Fe isotope tracer experiments, computational molecular modeling, and Mössbauer spectroscopy. Our findings indicate that structural Fe(III) in clay minerals is reduced by aqueous Fe(II) and that electron transfer occurs when Fe(II) is sorbed to either basal planes and edge OH-groups of clay mineral. Findings from highly enriched isotope experiments suggest that up to 30 % of the Fe atoms in the structure of some clay minerals exhanges with aqueous Fe(II). First principles calculations using a small polaron hopping approach suggest surprisingly fast electron mobility at room temperature in a nontronite clay mineral and are consistent with temperature dependent Mössbauer data Fast electron mobility suggests that electrons may be able to conduct through the mineral fast enough to enable exchange of Fe between the aqueous phase and clay mineral structure. over the time periods we observed. Our findings suggest that Fe in clay minerals is not as stable as previously thought.

  5. 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid as linker for Co(II)/Ni(II)/Cu(II) coordination polymers: Synthesis, structures and properties

    Science.gov (United States)

    Wang, Duo-Zhi; Wang, Xin-Fang; Du, Jia-Qiang; Dong, Jun-Liang; Xie, Fei

    2018-02-01

    We report the synthesis and characterization of five transition metal coordination polymers (CPs) based on M(II) (M: Co, Ni and Cu), 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid (H2L) ligand. They are formulated as {[Co2(HL)2(H2O)3(SO4)]·H2O}n (1), {[Co2(HL)2(H2O)2]·SiF6}n (2), {[Ni2(HL)2(H2O)3(SO4)]·2H2O}n (3), {[Ni2(HL)2(H2O)4]·H2O·SiF6}n (4), {[Cu2(HL)2(H2O)2]·SiF6}n (5). The complexes 1-5 structure were characterized by single-crystal X-ray diffraction, elemental analyses, infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and thermogravimetric analyses (TGA). Complexes 1-5 are two-dimensional (2D) network type coordination polymers that 1-3, 5 crystallize in monoclinic system within the centrosymmetric space group P2(1)/c, and 4 in triclinic system P-1 space group, they show the same coordination modes (κ1-κ1)-(κ1)-(κ1)-μ3 in coordination polymers. Complexes 1 and 3 expand to three-dimensional framework by means of hydrogen bond interactions, and can be rationalized to be three-connected {63} topological network, while 2, 4, 5 exhibit the topological network with a four-connected {44·62} topological sql network. The luminescent properties (for complexes 1, 2) and UV diffuse reflectance (for complexes 1-5) in the solid state at room temperature were also investigated and discussed. Complexes 1-5 act as effective heterogeneous catalysts, under mild conditions, for the homocoupling reaction of 4-substituted aryl iodides bearing electron-donating groups (-CH3, -OCH3).

  6. Synthesis and Elucidation Structure of Tetrakis-diphenylaminecopper(II) Chloride Hexahydrate

    Science.gov (United States)

    Syaima, H.; Rahardjo, S. B.; Suciningrum, E.

    2017-11-01

    CuCl2·2H2O with diphenylamine formed a complex compound in 1:4-mole ratio of metal to the ligand in methanol. Its structural properties were investigated by employing metal content analysis by Atomic Absorption Spectroscopy (AAS), magnetic susceptibility, UV-vis and FTIR spectroscopy. The forming of the complex was indicated by shifting of UV-Vis spectra. The result of analysis Cu(II) in the complex showed empirical formula of the complex were Cu(diphenylamine)4Cl2(H2O)6. The electrical conductivity of complex showed the charge ratio of cation and anion = 2:1. Finally, the proposed formula of the complex was [Cu(diphenylamine)4]Cl2·6H2O. Based on infrared spectra, it was revealed that diphenylamine existed as monodentate bind to copper(II) through the functional group of N-H. The electronic spectral study of the complex showed three transition peaks on 861, 592, and 419 nm corresponding to the 2B1g → 2A1g, 2B1g → 2B2g dan 2B1g → 2Eg transitions. The complex was paramagnetic and indicated that ligands form square planar geometry around the Cu(II).

  7. Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes

    Science.gov (United States)

    Muthukkumar, M.; Kamal, C.; Venkatesh, G.; Kaya, C.; Kaya, S.; Enoch, Israel V. M. V.; Vennila, P.; Rajavel, R.

    2017-11-01

    Macrocyclic mononuclear ruthenium (II) complexes have been synthesized by condensation method [Ru (L1, L2, L3) Cl2] L1 = (C36 H31 N9), L2= (C42H36N8), L3= (C32H32 N8)]. These ruthenium complexes have been established by elemental analyses and spectroscopic techniques (Fourier transform infrared spectroscopy (FT-IR), 1H- nuclear magnetic resonance (NMR), 13C- NMR and Electrospray ionization mass spectrometry (ESI-MS)). The coordination mode of the ligand has been confirmed and the octahedral geometry around the ruthenium ion has been revealed. Binding affinity and binding mode of ruthenium (II) complexes with Bovine serum Albumin (BSA) have been characterized by Emission spectra analysis. UV-Visible and fluorescence spectroscopic techniques have also been utilized to examine the interaction between ligand and its complexes L1, L2, & L3 with BSA. Chemical parameters and molecular structure of Ru (II) complexes L1H, L2H, & L3H have been determined by DFT coupled with B3LYP/6-311G** functional in both the gaseous and aqueous phases.

  8. Crystal structure of the coordination polymer [FeIII2{PtII(CN4}3

    Directory of Open Access Journals (Sweden)

    Maksym Seredyuk

    2015-01-01

    Full Text Available The title complex, poly[dodeca-μ-cyanido-diiron(IIItriplatinum(II], [FeIII2{PtII(CN4}3], has a three-dimensional polymeric structure. It is built-up from square-planar [PtII(CN4]2− anions (point group symmetry 2/m bridging cationic [FeIIIPtII(CN4]+∞ layers extending in the bc plane. The FeII atoms of the layers are located on inversion centres and exhibit an octahedral coordination sphere defined by six N atoms of cyanide ligands, while the PtII atoms are located on twofold rotation axes and are surrounded by four C atoms of the cyanide ligands in a square-planar coordination. The geometrical preferences of the two cations for octahedral and square-planar coordination, respectively, lead to a corrugated organisation of the layers. The distance between neighbouring [FeIIIPtII(CN4]+∞ layers corresponds to the length a/2 = 8.0070 (3 Å, and the separation between two neighbouring PtII atoms of the bridging [PtII(CN4]2− groups corresponds to the length of the c axis [7.5720 (2 Å]. The structure is porous with accessible voids of 390 Å3 per unit cell.

  9. The Structure of the Young Star Cluster NGC 6231. II. Structure, Formation, and Fate

    Science.gov (United States)

    Kuhn, Michael A.; Getman, Konstantin V.; Feigelson, Eric D.; Sills, Alison; Gromadzki, Mariusz; Medina, Nicolás; Borissova, Jordanka; Kurtev, Radostin

    2017-12-01

    The young cluster NGC 6231 (stellar ages ˜2-7 Myr) is observed shortly after star formation activity has ceased. Using the catalog of 2148 probable cluster members obtained from Chandra, VVV, and optical surveys (Paper I), we examine the cluster’s spatial structure and dynamical state. The spatial distribution of stars is remarkably well fit by an isothermal sphere with moderate elongation, while other commonly used models like Plummer spheres, multivariate normal distributions, or power-law models are poor fits. The cluster has a core radius of 1.2 ± 0.1 pc and a central density of ˜200 stars pc-3. The distribution of stars is mildly mass segregated. However, there is no radial stratification of the stars by age. Although most of the stars belong to a single cluster, a small subcluster of stars is found superimposed on the main cluster, and there are clumpy non-isotropic distributions of stars outside ˜4 core radii. When the size, mass, and age of NGC 6231 are compared to other young star clusters and subclusters in nearby active star-forming regions, it lies at the high-mass end of the distribution but along the same trend line. This could result from similar formation processes, possibly hierarchical cluster assembly. We argue that NGC 6231 has expanded from its initial size but that it remains gravitationally bound.

  10. Synthesis, Crystal Structure, and Magnetic Properties of a New Mixed Metal (Co(II, Ni(II Cubane

    Directory of Open Access Journals (Sweden)

    Ramadan Mohamed Elmehdawi

    2017-02-01

    Full Text Available The mixed Co(II/Ni(II complex, [Co2.67Ni1.33L4(CH3COO2][BPh4]2·0.75H2O where HL = 4-(salicylaldimineantipyrine, was isolated as an orange solid from the reaction of 4-(salicylaldimineantipyrine, with mixed cobalt(II acetate and nickel(II acetate in ethanol. The complex was characterized by Frustrated Total Internal Reflection (FTIR, UltraViolet Visible spectroscopy (UV-Vis, X-ray single crystal diffraction, and by elemental analysis. The complex is composed of two symmetry independent cationic units, A and B. The two units are essentially isostructural; nevertheless, small differences exist between them. The units contain four metal atoms, arranged at the corners of a distorted cubane-like core alternately with phenoxy oxygen of the Schiff base. The overall eight corners occupied by metal ions in the asymmetric unit are shared between cobalt and nickel in a 5.33:2.67 ratio. Each metal divalent cation binds three coordinated sites from the corresponding tridentate Schiff base ligand, the fourth one is bound by the acetate oxygen, the fifth and the sixth donor sites come from the phenolate oxygens of other Schiff base ligands. Intermolecular hydrogen bonds join the complexes to the water molecules present in the crystal packing. The magnetic characterization was carried out for this new complex and for its isostructural counterpart containing only cobalt ions. The magnetic measurements for the cobalt(II/nickel(II mixed compound indicate either antiferromagnetic interactions among the two cubanes or an anisotropic contribution, whereas a ferromagnetic interaction is observed within the cubane, for both the complexes, as expected by geometrical considerations. A comparison between the magnetic properties of the pure cobalt(II derivative and similar systems discussed in literature, is presented.

  11. Innovation: the classic traps.

    Science.gov (United States)

    Kanter, Rosabeth Moss

    2006-11-01

    Never a fad, but always in or out of fashion, innovation gets rediscovered as a growth enabler every half dozen years. Too often, though, grand declarations about innovation are followed by mediocre execution that produces anemic results, and innovation groups are quietly disbanded in cost-cutting drives. Each managerial generation embarks on the same enthusiastic quest for the next new thing. And each generation faces the same vexing challenges- most of which stem from the tensions between protecting existing revenue streams critical to current success and supporting new concepts that may be crucial to future success. In this article, Harvard Business School professor Rosabeth Moss Kanter reflects on the four major waves of innovation enthusiasm she's observed over the past 25 years. She describes the classic mistakes companies make in innovation strategy, process, structure, and skills assessment, illustrating her points with a plethora of real-world examples--including AT&T Worldnet, Timberland, and Ocean Spray. A typical strategic blunder is when managers set their hurdles too high or limit the scope of their innovation efforts. Quaker Oats, for instance, was so busy in the 1990s making minor tweaks to its product formulas that it missed larger opportunities in distribution. A common process mistake is when managers strangle innovation efforts with the same rigid planning, budgeting, and reviewing approaches they use in their existing businesses--thereby discouraging people from adapting as circumstances warrant. Companies must be careful how they structure fledgling entities alongside existing ones, Kanter says, to avoid a clash of cultures and agendas--which Arrow Electronics experienced in its attempts to create an online venture. Finally, companies commonly undervalue and underinvest in the human side of innovation--for instance, promoting individuals out of innovation teams long before their efforts can pay off. Kanter offers practical advice for avoiding

  12. Ion Trap Quantum Computing

    Science.gov (United States)

    2011-12-01

    stored ions,” Adv. Atom Mol. Phys., vol. Volume 3, pp. 53–72 1968. [48] P. H. Dawson, Quadrupole Mass Spectometry and Its Applications, Melville, NY... DATE December 2011 3. REPORT TYPE AND DATES COVERED Master’s Thesis 4. TITLE AND SUBTITLE Ion trap Quantum Computing 5. FUNDING NUMBERS 6...researcher [30] that introduced the concept of ion traps in the 1950s. His experiments focused on separating atoms with different masses in order to

  13. Campylobacter jejuni fatty acid synthase II: Structural and functional analysis of [beta]-hydroxyacyl-ACP dehydratase (FabZ)

    Energy Technology Data Exchange (ETDEWEB)

    Kirkpatrick, Andrew S.; Yokoyama, Takeshi; Choi, Kyoung-Jae; Yeo, Hye-Jeong; (Houston)

    2009-08-14

    Fatty acid biosynthesis is crucial for all living cells. In contrast to higher organisms, bacteria use a type II fatty acid synthase (FAS II) composed of a series of individual proteins, making FAS II enzymes excellent targets for antibiotics discovery. The {beta}-hydroxyacyl-ACP dehydratase (FabZ) catalyzes an essential step in the FAS II pathway. Here, we report the structure of Campylobacter jejuni FabZ (CjFabZ), showing a hexamer both in crystals and solution, with each protomer adopting the characteristic hot dog fold. Together with biochemical analysis of CjFabZ, we define the first functional FAS II enzyme from this pathogen, and provide a framework for investigation on roles of FAS II in C. jejuni virulence

  14. Tracers of Chromospheric Structure. I. Observations of Ca II K and Hα in M Dwarfs

    Science.gov (United States)

    Walkowicz, Lucianne M.; Hawley, Suzanne L.

    2009-02-01

    We report on our observing program4This paper is based on observations obtained with the Apache Point Observatory 3.5 m telescope, which is owned and operated by the Astrophysical Research Consortium. Some of the data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation. to capture simultaneous spectra of Ca II and Balmer lines in a sample of nearby M3 dwarfs. Our goal is to investigate the chromospheric temperature structure required to produce these lines at the observed levels. We find a strong positive correlation between instantaneous measurements of Ca II K and the Balmer lines in active stars, although these lines may not be positively correlated in time-resolved measurements. The relationship between Hα and Ca II K remains ambiguous for weak and intermediate activity stars, with Hα absorption corresponding to a range of Ca II K emission. A similar relationship is also observed between Ca II K and the higher-order Balmer lines. As our sample consists of a single spectral type, correlations between these important chromospheric tracers cannot be ascribed to continuum effects, as suggested by other authors. These data confirm prior nonsimultaneous observations of the Hα line behavior with increasing activity, showing an initial increase in the Hα absorption with increasing Ca II K emission, prior to Hα filling in and eventually becoming a pure emission line in the most active stars. We also compare our optical measurements with archival UV and X-ray measurements, finding a positive correlation between the chromospheric and coronal emission for both high and intermediate activity stars. We compare our results with previous determinations of the active fraction of low-mass stars

  15. Combined EXAFS and DFT Structure Calculations Provide Structural Insights into the 1:1 Multi-Histidine Complexes of CuII, CuI and ZnII with the Tandem Octarepeats of the Mammalian Prion Protein

    Science.gov (United States)

    Pushie, M. Jake; Nienaber, Kurt H.; McDonald, Alex; Millhauser, Glenn L.; George, Graham N.

    2014-01-01

    The metal coordinating properties of the prion protein (PrP) have been the subject of intense focus and debate since the first reports of copper interaction with PrP just before the turn of the century. The picture of metal coordination to PrP has been improved and refined over the past decade, and yet the structural details of the various metal coordination modes have not been fully elucidated in some cases. Herein we employ X-ray absorption near edge spectroscopy as well as extended X-ray absorption fine structure (EXAFS) spectroscopy to structurally characterize the dominant 1:1 coordination modes for CuII, CuI and ZnII with an N-terminal fragment of PrP. The PrP fragment constitutes four tandem repeats representative of the mammalian octarepeat domain, designated OR4, which is also the most studied PrP fragment for metal interactions, making our findings applicable to a large body of previous work. Density functional theory (DFT) calculations provide additional structural and thermodynamic data, and candidate structures are used to inform EXAFS data analysis. The optimized geometries from DFT calculations are used to identify potential coordination complexes for multi-histidine coordination of CuII, CuI and ZnII in an aqueous medium, modeled using 4-methylimidazole to represent the histidine side chain. Through a combination of in silico coordination chemistry as well as rigorous EXAFS curve fitting, using full multiple scattering on candidate structures from DFT calculations, we have characterized the predominant coordination modes for the 1:1 complexes of CuII, CuI and ZnII with the OR4 peptide at pH 7.4 at atomic resolution, which are best represented as a square planar [CuII(His)4]2+, digonal [CuI(His)2]+ and tetrahedral [ZnII(His)3(OH2)]2+, respectively. PMID:25042361

  16. Search For Trapped Antihydrogen

    CERN Document Server

    Andresen, Gorm B.; Baquero-Ruiz, Marcelo; Bertsche, William; Bowe, Paul D.; Bray, Crystal C.; Butler, Eoin; Cesar, Claudio L.; Chapman, Steven; Charlton, Michael; Fajans, Joel; Friesen, Tim; Fujiwara, Makoto C.; Gill, David R.; Hangst, Jeffrey S.; Hardy, Walter N.; Hayano, Ryugo S.; Hayden, Michael E.; Humphries, Andrew J.; Hydomako, Richard; Jonsell, Svante; Jorgensen, Lars V.; Kurchaninov, Lenoid; Lambo, Ricardo; Madsen, Niels; Menary, Scott; Nolan, Paul; Olchanski, Konstantin; Olin, Art; Povilus, Alexander; Pusa, Petteri; Robicheaux, Francis; Sarid, Eli; Nasr, Sarah Seif El; Silveira, Daniel M.; So, Chukman; Storey, James W.; Thompson, Robert I.; van der Werf, Dirk P.; Wilding, Dean; Wurtele, Jonathan S.; Yamazaki, Yasunori

    2011-01-01

    We present the results of an experiment to search for trapped antihydrogen atoms with the ALPHA antihydrogen trap at the CERN Antiproton Decelerator. Sensitive diagnostics of the temperatures, sizes, and densities of the trapped antiproton and positron plasmas have been developed, which in turn permitted development of techniques to precisely and reproducibly control the initial experimental parameters. The use of a position-sensitive annihilation vertex detector, together with the capability of controllably quenching the superconducting magnetic minimum trap, enabled us to carry out a high-sensitivity and low-background search for trapped synthesised antihydrogen atoms. We aim to identify the annihilations of antihydrogen atoms held for at least 130 ms in the trap before being released over ~30 ms. After a three-week experimental run in 2009 involving mixing of 10^7 antiprotons with 1.3 10^9 positrons to produce 6 10^5 antihydrogen atoms, we have identified six antiproton annihilation events that are consist...

  17. Atom trap loss, elastic collisions, and technology

    Science.gov (United States)

    Booth, James

    2012-10-01

    The study of collisions and scattering has been one of the most productive approaches for modern physics, illuminating the fundamental structure of crystals, surfaces, atoms, and sub-atomic particles. In the field of cold atoms, this is no less true: studies of cold atom collisions were essential to the production of quantum degenerate matter, the formation of cold molecules, and so on. Over the past few years it has been my delight to investigate elastic collisions between cold atoms trapped in either a magneto-optical trap (MOT) or a magnetic trap with hot, background gas in the vacuum environment through the measurement of the loss of atoms from the trap. Motivated by the goal of creating cold atom-based technology, we are deciphering what the trapped atoms are communicating about their environment through the observed loss rate. These measurements have the advantages of being straightforward to implement and they provide information about the underlying, fundamental inter-atomic processes. In this talk I will present some of our recent work, including the observation of the trap depth dependence on loss rate for argon-rubidium collisions. The data follow the computed loss rate curve based on the long-range Van der Waals interaction between the two species. The implications of these findings are exciting: trap depths can be determined from the trap loss measurement under controlled background density conditions; observation of trap loss rate in comparison to models for elastic, inelastic, and chemical processes can lead to improved understanding and characterization of these fundamental interactions; finally the marriage of cold atoms with collision modeling offers the promise of creating a novel pressure sensor and pressure standard for the high and ultra-high vacuum regime.

  18. Nuclear Shell Structure and Beta Decay I. Odd A Nuclei II. Even A Nuclei

    Science.gov (United States)

    Mayer, M.G.; Moszkowski, S.A.; Nordheim, L.W.

    1951-05-01

    In Part I a systematics is given of all transitions for odd A nuclei for which sufficiently reliable data are available. The allowed or forbidden characters of the transitions are correlated with the positions of the initial and final odd nucleon groups in the nuclear shell scheme. The nuclear shells show definite characteristics with respect to parity of the ground states. The latter is the same as the one obtained from known spins and magnetic moments in a one-particle interpretation. In Part II a systematics of the beta transitions of even-A nuclei is given. An interpretation of the character of the transitions in terms of nuclear shell structure is achieved on the hypothesis that the odd nucleon groups have the same structure as in odd-A nuclei, together with a simple coupling rule between the neutron and proton groups in odd-odd nuclei.

  19. Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate

    Science.gov (United States)

    Worthy, Anna; Grosjean, Arnaud; Pfrunder, Michael C.; Xu, Yanan; Yan, Cheng; Edwards, Grant; Clegg, Jack K.; McMurtrie, John C.

    2018-01-01

    Single crystals are typically brittle, inelastic materials. Such mechanical responses limit their use in practical applications, particularly in flexible electronics and optical devices. Here we describe single crystals of a well-known coordination compound—copper(II) acetylacetonate—that are flexible enough to be reversibly tied into a knot. Mechanical measurements indicate that the crystals exhibit an elasticity similar to that of soft materials such as nylon, and thus display properties normally associated with both hard and soft matter. Using microfocused synchrotron radiation, we mapped the changes in crystal structure that occur on bending, and determined the mechanism that allows this flexibility with atomic precision. We show that, under strain, the molecules in the crystal reversibly rotate, and thus reorganize to allow the mechanical compression and expansion required for elasticity and still maintain the integrity of the crystal structure.

  20. Structural changes of the oxygen-evolving complex in photosystem II during the catalytic cycle.

    Science.gov (United States)

    Glöckner, Carina; Kern, Jan; Broser, Matthias; Zouni, Athina; Yachandra, Vittal; Yano, Junko

    2013-08-02

    The oxygen-evolving complex (OEC) in the membrane-bound protein complex photosystem II (PSII) catalyzes the water oxidation reaction that takes place in oxygenic photosynthetic organisms. We investigated the structural changes of the Mn4CaO5 cluster in the OEC during the S state transitions using x-ray absorption spectroscopy (XAS). Overall structural changes of the Mn4CaO5 cluster, based on the manganese ligand and Mn-Mn distances obtained from this study, were incorporated into the geometry of the Mn4CaO5 cluster in the OEC obtained from a polarized XAS model and the 1.9-Å high resolution crystal structure. Additionally, we compared the S1 state XAS of the dimeric and monomeric form of PSII from Thermosynechococcus elongatus and spinach PSII. Although the basic structures of the OEC are the same for T. elongatus PSII and spinach PSII, minor electronic structural differences that affect the manganese K-edge XAS between T. elongatus PSII and spinach PSII are found and may originate from differences in the second sphere ligand atom geometry.

  1. Structure of a novel class II phospholipase D: catalytic cleft is modified by a disulphide bridge.

    Science.gov (United States)

    de Giuseppe, Priscila Oliveira; Ullah, Anwar; Silva, Dilza Trevisan; Gremski, Luiza Helena; Wille, Ana Carolina Martins; Chaves Moreira, Daniele; Ribeiro, Andrea Senff; Chaim, Olga Meiri; Murakami, Mario Tyago; Veiga, Silvio Sanches; Arni, Raghuvir Krishnaswamy

    2011-06-17

    Phospholipases D (PLDs) are principally responsible for the local and systemic effects of Loxosceles envenomation including dermonecrosis and hemolysis. Despite their clinical relevance in loxoscelism, to date, only the SMase I from Loxosceles laeta, a class I member, has been structurally characterized. The crystal structure of a class II member from Loxosceles intermedia venom has been determined at 1.7Å resolution. Structural comparison to the class I member showed that the presence of an additional disulphide bridge which links the catalytic loop to the flexible loop significantly changes the volume and shape of the catalytic cleft. An examination of the crystal structures of PLD homologues in the presence of low molecular weight compounds at their active sites suggests the existence of a ligand-dependent rotamer conformation of the highly conserved residue Trp230 (equivalent to Trp192 in the glycerophosphodiester phosphodiesterase from Thermus thermophofilus, PDB code: 1VD6) indicating its role in substrate binding in both enzymes. Sequence and structural analyses suggest that the reduced sphingomyelinase activity observed in some class IIb PLDs is probably due to point mutations which lead to a different substrate preference. Copyright © 2011 Elsevier Inc. All rights reserved.

  2. Preparation, structural characterization, and catalytic performance of Pd(II) and Pt(II) complexes derived from cellulose Schiff base

    Science.gov (United States)

    Baran, Talat; Yılmaz Baran, Nuray; Menteş, Ayfer

    2018-05-01

    In this study, we reported production, characterization, and catalytic behavior of two novel heterogeneous palladium(II) and platinum(II) catalysts derived from cellulose biopolymer. In order to eliminate the use of toxic organic or inorganic solvents and to reduce the use of excess energy in the coupling reactions, we have developed a very simple, rapid, and eco-friendly microwave irradiation protocol. The developed microwave-assisted method of Suzuki cross coupling reactions produced excellent reaction yields in the presence of cellulose supported palladium and platinum (II) catalysts. Moreover, the catalysts easily regenerated after simple filtration, and they gave good reusability. This study revealed that the designed catalysts and method provide clean, simple, rapid, and impressive catalytic performance for Suzuki coupling reactions.

  3. Four Zn(II)/Cd(II)-3-amino-1,2,4-triazolate frameworks constructed by in situ metal/ligand reactions: Structures and fluorescent properties

    International Nuclear Information System (INIS)

    Chen Zilu; Li Xiaoling; Liang Fupei

    2008-01-01

    Four Cd(II) and Zn(II) complexes with the in situ-generated ligand of 3-amino-1,2,4-triazolate (AmTAZ - ) were isolated from the solvothermal reactions of the corresponding Cd(II) or Zn(II) salts with 5-amino-1H-1,2,4-triazole-3-carboxylic acid (AmTAZAc). Their structures were determined by single-crystal X-ray diffraction analysis. [Zn(AmTAZ)(CH 3 COO)] (1) presents a two-dimensional framework constructed from Zn(II) ions and μ 3 -AmTAZ - ligands. A remarkable feature of [Zn 4 (AmTAZ) 4 (SO 4 )(OH)(C 2 O 4 ) 0.5 ].2H 2 O (2) is the construction of the building units of octagonal cylinders which interact with each other by sharing one face or overlapping, resulting in the formation of a three-dimensional framework with three kinds of 1D channels. [Cd(AmTAZ)Br] (3) crystallizes in a chiral space group P2 1 2 1 2 1 , giving a homochiral three-dimensional framework with two types of helical channels (left- and right-handed). Different from the others, the 3-amino-1,2,4-triazole molecules in [Cd(AmTAZH)SO 4 ] (4) behave as neutral μ 2 -2,4-bridges to connect the two-dimensional CdSO 4 sheets into a three-dimensional framework. Of all, 2 and 3 display different fluorescent properties probably due to different metal ions, coordination environments and structural topologies. - Graphical abstract: The solvothermal reactions of Cd(II) and Zn(II) salts bearing different anions with 5-amino-1H-1,2,4-triazole-3-carboxylic acid (AmTAZAc) produced four Cd(II) and Zn(II) MOFs with the in situ-generated 3-amino-1,2,4-triazolate (AmTAZ - ) ion as ligand, which display different structural topologies and fluorescent properties. Display Omitted

  4. Synthesis, structure and some properties of a manganese(II) benzoate containing diimine

    Science.gov (United States)

    Paul, Pranajit; Roy, Subhadip; Sarkar, Sanjoy; Chowdhury, Shubhamoy; Purkayastha, R. N. Dutta; Raghavaiah, Pallepogu; McArdle, Patrick; Deb, Lokesh; Devi, Sarangthem Indira

    2015-12-01

    A new monomeric manganese(II) benzoate complex containing nitrogen donor 2,2‧-bipyridine, [Mn(OBz)2(bipy)(H2O)] (OBz = benzoate, bipy = 2,2‧-bipyridine) has been synthesized from aqueous methanol medium and characterized by analytical, spectroscopic and single crystal X-ray diffraction studies. The compound exhibits moderate to appreciable antimicrobial activity. The complex crystallizes in space group P21/n. Mn(II) atom is ligated by two N atoms of bipyridine, three O atoms from a monodentate and a bidentate benzoate ligand and a water molecule forming distorted octahedral structure. The coordinated water molecule forms intramolecular hydrogen bonds and links the monomer molecules into hydrogen bonded dimer. The hydrogen bonded dimers are involved in intermolecular C-H···O and π-π stacking interactions. Density functional theory (DFT) computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, the results are in compliance with the experimentally obtained structural and spectral data.

  5. Structural and functional insight into TAF1-TAF7, a subcomplex of transcription factor II D

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, Suparna; Lou, Xiaohua; Hwang, Peter; Rajashankar, Kanagalaghatta R.; Wang, Xiaoping; Gustafsson, Jan-Åke; Fletterick, Robert J.; Jacobson, Raymond H.; Webb, Paul [MDACC; (HMRI); (Cornell); (UCSF); (Houston)

    2014-07-01

    Transcription factor II D (TFIID) is a multiprotein complex that nucleates formation of the basal transcription machinery. TATA binding protein-associated factors 1 and 7 (TAF1 and TAF7), two subunits of TFIID, are integral to the regulation of eukaryotic transcription initiation and play key roles in preinitiation complex (PIC) assembly. Current models suggest that TAF7 acts as a dissociable inhibitor of TAF1 histone acetyltransferase activity and that this event ensures appropriate assembly of the RNA polymerase II-mediated PIC before transcriptional initiation. Here, we report the 3D structure of a complex of yeast TAF1 with TAF7 at 2.9 Å resolution. The structure displays novel architecture and is characterized by a large predominantly hydrophobic heterodimer interface and extensive cofolding of TAF subunits. There are no obvious similarities between TAF1 and known histone acetyltransferases. Instead, the surface of the TAF1–TAF7 complex contains two prominent conserved surface pockets, one of which binds selectively to an inhibitory trimethylated histone H3 mark on Lys27 in a manner that is also regulated by phosphorylation at the neighboring H3 serine. Our findings could point toward novel roles for the TAF1–TAF7 complex in regulation of PIC assembly via reading epigenetic histone marks.

  6. Controllable supramolecular structures and luminescent properties of unique trimeric Zn(II) 8-hydroxyquinolinates tuned by functional substituents.

    Science.gov (United States)

    Yuan, Guozan; Huo, Yanping; Nie, Xiaoli; Jiang, Hong; Liu, Bin; Fang, Xiaoming; Zhao, Fenghua

    2013-02-28

    We reported here the self-assembly of two supramolecular structures based on similar trimeric Zn(II) units that are built from novel 2-substituted 8-hydroxyquinoline ligands and coordination Zn(II) ions. The aggregation behavior of zinc salt and ligand in solution was investigated by a variety of techniques, including (1)H NMR, UV-vis and photoluminescence (PL). In the solid state, the supramolecular structures can be controlled by the substituted groups (-NO(2) and -F) via intermolecular interaction, such as π···π stacking, C-H···O, and C-F···F-C interactions. As a result, the two trimeric Zn(II) complexes exhibit disparate photophysical properties. The present research holds great promise in the development of novel multinuclear Zn(II) materials, and may contribute to the understanding of structure-property relationships.

  7. Trapping Dust to Form Planets

    Science.gov (United States)

    Kohler, Susanna

    2017-10-01

    Growing a planet from a dust grain is hard work! A new study explores how vortices in protoplanetary disks can assist this process.When Dust Growth FailsTop: ALMA image of the protoplanetary disk of V1247 Orionis, with different emission components labeled. Bottom: Synthetic image constructed from the best-fit model. [Kraus et al. 2017]Gradual accretion onto a seed particle seems like a reasonable way to grow a planet from a grain of dust; after all, planetary embryos orbit within dusty protoplanetary disks, which provides them with plenty of fuel to accrete so they can grow. Theres a challenge to this picture, though: the radial drift problem.The radial drift problem acknowledges that, as growing dust grains orbit within the disk, the drag force on them continues to grow as well. For large enough dust grains perhaps around 1 millimeter the drag force will cause the grains orbits to decay, and the particles drift into the star before they are able to grow into planetesimals and planets.A Close-Up Look with ALMASo how do we overcome the radial drift problem in order to form planets? A commonly proposed mechanism is dust trapping, in which long-lived vortices in the disk trap the dust particles, preventing them from falling inwards. This allows the particles to persist for millions of years long enough to grow beyond the radial drift barrier.Observationally, these dust-trapping vortices should have signatures: we would expect to see, at millimeter wavelengths, specific bright, asymmetric structures where the trapping occurs in protoplanetary disks. Such disk structures have been difficult to spot with past instrumentation, but the Atacama Large Millimeter/submillimeter Array (ALMA) has made some new observations of the disk V1247 Orionis that might be just what were looking for.Schematic of the authors model for the disk of V1247 Orionis. [Kraus et al. 2017]Trapped in a Vortex?ALMAs observations of V1247 Orionis are reported by a team of scientists led by Stefan

  8. Synthesis, NMR characterization, X-ray crystal structure of Co(II) Ni(II) and Cu(II) complexes of a pyridine containing self-assembling

    International Nuclear Information System (INIS)

    Ranjbar, M.; Taghavipour, M.; Moghimi, A.; Aghabozorg, H.

    2002-01-01

    In the recent years, the self-assembling systems have been attracted chemists. The intermolecular bond in such systems mainly consists of ion pairing and hydrogen bonding [1,2]. The reaction between self-assembling system liquid LH 2 (py dc=2,6-pyridinedicarboxylic acid and py da=2,6- pyridine diamin) with cobalt (II) nitrate, nickel (II) chloride, and copper (II) acetate in water leads to the formation of self- assemble coordination complexes, [py da.H] 2 [M(py dc) 2 ]. H 2 O, M=Co(II),Ni(II), and Cu(II). The characterization was performed using elemental analysis, ESI mass spectroscopy, 1 H and 13 C NMR and X-ray crystallography. The crystal systems are monoclinic with space group P2 1 /n and four molecules per unit cell. These complexes shows 13 C NMR resonances of cationic counter ion [(py dc,H)] + in DMSO- d 6 but no signal corresponding to the two coordinated ligands [py dc] 2- The metal atoms are six-coordinated with a distorted octahedral geometry. The two [py de] 2- units are almost perpendicular to each other

  9. Structure of the Ni(II) complex of Escherichia coli peptide deformylase and suggestions on deformylase activities depending on different metal(II) centres.

    Science.gov (United States)

    Yen, Ngo Thi Hai; Bogdanović, Xenia; Palm, Gottfried J; Kühl, Olaf; Hinrichs, Winfried

    2010-02-01

    Crystal structures of polypeptide deformylase (PDF) of Escherichia coli with nickel(II) replacing the native iron(II) have been solved with chloride and formate as metal ligands. The chloro complex is a model for the correct protonation state of the hydrolytic hydroxo ligand and the protonated status of the Glu133 side chain as part of the hydrolytic mechanism. The ambiguity that recently some PDFs have been identified with Zn(2+) ion as the active-site centre whereas others are only active with Fe(2+) (or Co(2+), Ni(2+) is discussed with respect to Lewis acid criteria of the metal ion and substrate activation by the CD loop.

  10. Structural Analysis of the Hg(II)-Regulatory Protein Tn501 MerR from Pseudomonas aeruginosa

    Science.gov (United States)

    Wang, Dan; Huang, Shanqing; Liu, Pingying; Liu, Xichun; He, Yafeng; Chen, Weizhong; Hu, Qingyuan; Wei, Tianbiao; Gan, Jianhua; Ma, Jing; Chen, Hao

    2016-09-01

    The metalloprotein MerR is a mercury(II)-dependent transcriptional repressor-activator that responds to mercury(II) with extraordinary sensitivity and selectivity. It’s widely distributed in both Gram-negative and Gram-positive bacteria but with barely detectable sequence identities between the two sources. To provide structural basis for the considerable biochemical and biophysical experiments previously performed on Tn501 and Tn21 MerR from Gram-negative bacteria, we analyzed the crystal structure of mercury(II)-bound Tn501 MerR. The structure in the metal-binding domain provides Tn501 MerR with a high affinity for mercury(II) and the ability to distinguish mercury(II) from other metals with its unique planar trigonal coordination geometry, which is adopted by both Gram-negative and Gram-positive bacteria. The mercury(II) coordination state in the C-terminal metal-binding domain is transmitted through the allosteric network across the dimer interface to the N-terminal DNA-binding domain. Together with the previous mutagenesis analyses, the present data indicate that the residues in the allosteric pathway have a central role in maintaining the functions of Tn501 MerR. In addition, the complex structure exhibits significant differences in tertiary and quaternary structural arrangements compared to those of Bacillus MerR from Gram-positive bacteria, which probably enable them to function with specific promoter DNA with different spacers between -35 and -10 elements.

  11. Controlling trapping potentials and stray electric fields in a microfabricated ion trap through design and compensation

    International Nuclear Information System (INIS)

    Charles Doret, S; Amini, Jason M; Wright, Kenneth; Volin, Curtis; Killian, Tyler; Ozakin, Arkadas; Denison, Douglas; Hayden, Harley; Pai, C-S; Slusher, Richart E; Harter, Alexa W

    2012-01-01

    Recent advances in quantum information processing with trapped ions have demonstrated the need for new ion trap architectures capable of holding and manipulating chains of many (>10) ions. Here we present the design and detailed characterization of a new linear trap, microfabricated with scalable complementary metal-oxide-semiconductor (CMOS) techniques, that is well-suited to this challenge. Forty-four individually controlled dc electrodes provide the many degrees of freedom required to construct anharmonic potential wells, shuttle ions, merge and split ion chains, precisely tune secular mode frequencies, and adjust the orientation of trap axes. Microfabricated capacitors on dc electrodes suppress radio-frequency pickup and excess micromotion, while a top-level ground layer simplifies modeling of electric fields and protects trap structures underneath. A localized aperture in the substrate provides access to the trapping region from an oven below, permitting deterministic loading of particular isotopic/elemental sequences via species-selective photoionization. The shapes of the aperture and radio-frequency electrodes are optimized to minimize perturbation of the trapping pseudopotential. Laboratory experiments verify simulated potentials and characterize trapping lifetimes, stray electric fields, and ion heating rates, while measurement and cancellation of spatially-varying stray electric fields permits the formation of nearly-equally spaced ion chains. (paper)

  12. Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II

    International Nuclear Information System (INIS)

    Boone, Christopher D.; Tu, Chingkuang; McKenna, Robert

    2014-01-01

    The structure of human carbonic anhydrase II in complex with cholate has been determined to 1.54 Å resolution. Elucidation of the novel inhibition mechanism of cholate will aid in the development of a nonsulfur-containing, isoform-specific therapeutic agent. The carbonic anhydrases (CAs) are a family of mostly zinc metalloenzymes that catalyze the reversible hydration/dehydration of CO 2 into bicarbonate and a proton. Human isoform CA II (HCA II) is abundant in the surface epithelial cells of the gastric mucosa, where it serves an important role in cytoprotection through bicarbonate secretion. Physiological inhibition of HCA II via the bile acids contributes to mucosal injury in ulcerogenic conditions. This study details the weak biophysical interactions associated with the binding of a primary bile acid, cholate, to HCA II. The X-ray crystallographic structure determined to 1.54 Å resolution revealed that cholate does not make any direct hydrogen-bond interactions with HCA II, but instead reconfigures the well ordered water network within the active site to promote indirect binding to the enzyme. Structural knowledge of the binding interactions of this nonsulfur-containing inhibitor with HCA II could provide the template design for high-affinity, isoform-specific therapeutic agents for a variety of diseases/pathological states, including cancer, glaucoma, epilepsy and osteoporosis

  13. Structure of the P{sub II} signal transduction protein of Neisseria meningitidis at 1.85 Å resolution

    Energy Technology Data Exchange (ETDEWEB)

    Nichols, Charles E. [Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Sainsbury, Sarah; Berrow, Nick S.; Alderton, David [The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Saunders, Nigel J. [The Bacterial Pathogenesis and Functional Genomics Group, The Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE (United Kingdom); Stammers, David K. [Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Owens, Raymond J., E-mail: ray@strubi.ox.ac.uk [The Oxford Protein Production Facility, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Division of Structural Biology, Henry Wellcome Building for Genomic Medicine, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom)

    2006-06-01

    The structure of the P{sub II} signal transduction protein of N. meningitidis at 1.85 Å resolution is described. The P{sub II} signal transduction proteins GlnB and GlnK are implicated in the regulation of nitrogen assimilation in Escherichia coli and other enteric bacteria. P{sub II}-like proteins are widely distributed in bacteria, archaea and plants. In contrast to other bacteria, Neisseria are limited to a single P{sub II} protein (NMB 1995), which shows a high level of sequence identity to GlnB and GlnK from Escherichia coli (73 and 62%, respectively). The structure of the P{sub II} protein from N. meningitidis (serotype B) has been solved by molecular replacement to a resolution of 1.85 Å. Comparison of the structure with those of other P{sub II} proteins shows that the overall fold is tightly conserved across the whole population of related proteins, in particular the positions of the residues implicated in ATP binding. It is proposed that the Neisseria P{sub II} protein shares functions with GlnB/GlnK of enteric bacteria.

  14. Structural elucidation of the hormonal inhibition mechanism of the bile acid cholate on human carbonic anhydrase II

    Energy Technology Data Exchange (ETDEWEB)

    Boone, Christopher D. [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States); Tu, Chingkuang [University of Florida, PO Box 100245, Gainesville, FL 32610 (United States); McKenna, Robert, E-mail: rmckenna@ufl.edu [University of Florida, PO Box 100267, Gainesville, FL 32610 (United States)

    2014-06-01

    The structure of human carbonic anhydrase II in complex with cholate has been determined to 1.54 Å resolution. Elucidation of the novel inhibition mechanism of cholate will aid in the development of a nonsulfur-containing, isoform-specific therapeutic agent. The carbonic anhydrases (CAs) are a family of mostly zinc metalloenzymes that catalyze the reversible hydration/dehydration of CO{sub 2} into bicarbonate and a proton. Human isoform CA II (HCA II) is abundant in the surface epithelial cells of the gastric mucosa, where it serves an important role in cytoprotection through bicarbonate secretion. Physiological inhibition of HCA II via the bile acids contributes to mucosal injury in ulcerogenic conditions. This study details the weak biophysical interactions associated with the binding of a primary bile acid, cholate, to HCA II. The X-ray crystallographic structure determined to 1.54 Å resolution revealed that cholate does not make any direct hydrogen-bond interactions with HCA II, but instead reconfigures the well ordered water network within the active site to promote indirect binding to the enzyme. Structural knowledge of the binding interactions of this nonsulfur-containing inhibitor with HCA II could provide the template design for high-affinity, isoform-specific therapeutic agents for a variety of diseases/pathological states, including cancer, glaucoma, epilepsy and osteoporosis.

  15. Structural characterization of a high affinity mononuclear site in the copper(II)-α-synuclein complex.

    Science.gov (United States)

    Bortolus, Marco; Bisaglia, Marco; Zoleo, Alfonso; Fittipaldi, Maria; Benfatto, Maurizio; Bubacco, Luigi; Maniero, Anna Lisa

    2010-12-29

    Human α-Synuclein (aS), a 140 amino acid protein, is the main constituent of Lewy bodies, the cytoplasmatic deposits found in the brains of Parkinson's disease patients, where it is present in an aggregated, fibrillar form. Recent studies have shown that aS is a metal binding protein. Moreover, heavy metal ions, in particular divalent copper, accelerate the aggregation process of the protein. In this work, we investigated the high affinity binding mode of truncated aS (1-99) (aS99) with Cu(II), in a stoichiometric ratio, to elucidate the residues involved in the binding site and the role of copper ions in the protein oligomerization. We used Electron Paramagnetic Resonance spectroscopy on the Cu(II)-aS99 complex at pH 6.5, performing both multifrequency continuous wave experiments and pulsed experiments at X-band. The comparison of 9.5 and 95 GHz data showed that at this pH only one binding mode is present. To identify the nature of the ligands, we performed Electron Spin Echo Envelope Modulation, Hyperfine Sublevel Correlation Spectroscopy, and pulsed Davies Electron-Nuclear Double Resonance (Davies-ENDOR) experiments. We determined that the EPR parameters are typical of a type-II copper complex, in a slightly distorted square planar geometry. Combining the results from the different pulsed techniques, we obtained that the equatorial coordination is {N(Im), N(-), H(2)O, O}, where N(im) is the imino nitrogen of His50, N(-) a deprotonated amido backbone nitrogen that we attribute to His50, H(2)O an exchangeable water molecule, and O an unidentified oxygen ligand. Moreover, we propose that the free amino terminus (Met1) participates in the complex as an axial ligand. The MXAN analysis of the XAS k-edge absorption data allowed us to independently validate the structural features proposed on the basis of the magnetic parameters of the Cu(II)-aS99 complex and then to further refine the quality of the proposed structural model.

  16. Cu(II) and Co(II) complexes of benzimidazole derivative: Structures, catecholase like activities and interaction studies with hydrogen peroxide

    Science.gov (United States)

    Kumari, Babli; Adhikari, Sangita; Matalobos, Jesús Sanmartín; Das, Debasis

    2018-01-01

    Present study describes the synthesis and single crystal X-ray structures of two metal complexes of benzimidazole derivative (PBI), viz. the Cu(II) complex, [Cu(PBI)2(NCS)]ClO4 (1) and a Co(II) complex, [Co(PBI)2(NCS)1.75Cl0.25] (2). The Cu(II) complex (1) shows catecholase like activity having Kcat = 1.84 × 104 h-1. Moreover, interactions of the complexes with hydrogen peroxide have been investigated using fluorescence spectroscopy. The interaction constant of 1 and 2 for H2O2 are 6.67 × 102 M-1 and 1.049 × 103 M-1 while their detection limits for H2O2 are 3.37 × 10-7 M and 2.46 × 10-7 M respectively.

  17. Syntheses, Structures, and Characterization of Two Novel Copper(II) and Cadmium(II) Compounds Based on Pyridyl Conjugated 1,2,3-Triazole

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Jinlong; Wang, Gaigai; Zhao, Hong [Southeast Univ., Nanjing (Korea, Republic of); Qu, Zhirong; Ma Huajun [Hangzhou Normal Univ., Hangzhou (China)

    2014-05-15

    Two new complexes with 5-methyl-1-(pyridine-3-yl)-1H-1,2,3-triazole-4-carboxylic acid ligand: [Cd(mptc){sub 2}(H{sub 2}O){sub 4}] and [Cu(mptc){sub 4}·2H{sub 2}O]{sub n} were prepared and their crystal structures were determined by single crystal X-ray diffraction analyses. In complex, the Cd(II) ions coordinates with the pyridyl nitrogen atom from the ligand, forming a mononuclear Cd(II) compound. Complex exhibits a novel two-dimensional (2D) polymer in which four ligands stabilize the Cu(II) atom. And the coordination involves one nitrogen atom of the triazole, one oxygen atom of the carboxylic acid and the pyridyl nitrogen atom. In addition, FT-IR and solid-state fluorescent emission spectroscopy of two compounds have been determined.

  18. Structure and function of tripeptidyl peptidase II, a giant cytosolic protease.

    Science.gov (United States)

    Rockel, Beate; Kopec, Klaus O; Lupas, Andrei N; Baumeister, Wolfgang

    2012-01-01

    Tripeptidyl peptidase II is the largest known eukaryotic peptidase. It has been described as a multi-purpose peptidase, which, in addition to its house-keeping function in intracellular protein degradation, plays a role in several vital cellular processes such as antigen processing, apoptosis, or cell division, and is involved in diseases like muscle wasting, obesity, and in cancer. Biochemical studies and bioinformatics have identified TPPII as a subtilase, but its structure is very unusual: it forms a large homooligomeric complex (6 MDa) with a spindle-like shape. Recently, the high-resolution structure of TPPII homodimers (300 kDa) was solved and a hybrid structure of the holocomplex built of 20 dimers was obtained by docking it into the EM-density. Here, we summarize our current knowledge about TPPII with a focus on structural aspects. This article is part of a Special Issue entitled: Proteolysis 50 years after the discovery of lysosome. Copyright © 2011 Elsevier B.V. All rights reserved.

  19. Synthesis, crystal structure and magnetic properties of a novel copper(II) complex with sulfoisophthalic acid

    Science.gov (United States)

    Kurc, Teresa; Videnova-Adrabinska, Veneta; Turowska-Tyrk, Ilona; Duczmal, Marek; Jerzykiewicz, Maria

    2013-12-01

    A new Cu(II) complex, [Cu2(μ2-OH2)2(HSIP)2(H2O)6] (H3SIP = 5-sulfoisophthalic acid), has been synthesized and characterized by single crystal X-ray diffraction, EPR spectroscopy (X- (9.5 GHz) and Q-band (35 GHz)) and magnetic measurements. The solid state structure of the complex consists of coordination dimers [Cu2(μ2-OH2)2(HSIP)2(H2O)6] which are hydrogen bonded into 3D network. The neighbouring metal ions form a rare example of centrosymetric dinuclear core [Cu2(μ2-OH2)2] with equatorial - axial positions of the bridging ligands. The coordination dimers are organized into inorganic monolayers via water-sulfonate hydrogen bond intractions, and further linked in 3D structure via carboxylic-carboxylic hydrogen bond intractions. The magnetic properties and EPR spectra are discussed in terms of crystal structure features. The X- and Q-band EPR spectra exhibit fine structure signals due to S = 1 and the simulated parameters indicate small zero field splitting parameter Dexp (-0.035 cm-1) dominated by Ddip (-0.031 cm-1). A usually forbidden ΔMs = 2 line of lower intensity is observed in the half field region at about 150 mT. The susceptibility data have been analyzed using a spin-ladder model with both ferromagnetic (rungs) and antiferromagnetic (legs) coupling.

  20. Antihydrogen formation and trapping

    CERN Document Server

    Madsen, Niels

    2014-01-01

    Antihydrogen, the bound state of a positron and an antiproton, is the only neutral pure antimatter system available to date, and as such provides an excellent testbed for probing fundamental symmetries between matter and antimatter. In this chapter we will concentrate on the physics issues that were addressed in order to achieve the first trapping of antihydrogen. Antihydrogen can be created by merging antiprotons and positrons in a Penning–Malmberg trap. However, traps for antihydrogen are at best about ∼50 μeV deep and, as no readily available cooling techniques exist, the antihydrogen must be formed trapped. Antiprotons are sourced from an accelerator and arrive with a typical energy of 5.3 MeV. The large numbers of positrons needed means that the self-potential of the positrons are of order 2–5 V. With such energetic ingredients a range of plasma control and diagnostic techniques must be brought to bear on the particles to succeed in making any antihydrogen cold enough to be trapped.

  1. Two interpenetrating Cu{sup II}/Ni{sup II}-coordinated polymers based on an unsymmetrical bifunctional N/O-tectonic: Syntheses, structures and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yong-Liang [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China); Wu, Ya-Pan [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Li, Dong-Sheng, E-mail: lidongsheng1@126.com [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Dong, Wen-Wen [College of Materials & Chemical Engineering, China Three Gorges University, Yichang 443002 (China); Zhou, Chun-Sheng [Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, Shang Luo University, Shang Luo 726000 (China)

    2015-03-15

    Two new interpenetrating Cu{sup II}/Ni{sup II} coordination polymers, based on a unsymmetrical bifunctional N/O-tectonic 3-(pyrid-4′-yl)-5-(4″-carbonylphenyl)-1,2,4-triazolyl (H{sub 2}pycz), ([Cu-(Hpycz){sub 2}]·2H{sub 2}O){sub n} (1) and ([Ni(Hpycz){sub 2}]·H{sub 2}O){sub n} (2), have been solvothermally synthesized and structure characterization. Single crystal X-ray analysis indicates that compound 1 shows 2-fold parallel interpenetrated 4{sup 4}-sql layers with the same handedness. The overall structure of 1 is achiral—in each layer of doubly interpenetrating nets, the two individual nets have the opposite handedness to the corresponding nets in the adjoining layers—while 2 features a rare 8-fold interpenetrating 6{sup 6}-dia network that belongs to class IIIa interpenetration. In addition, compounds 1 and 2 both show similar paramagnetic characteristic properties. - Graphical abstract: Two new Cu(II)/Ni(II) coordination polymers present 2D parallel 2-fold interpenetrated 4{sup 4}-sql layers and a rare 3D 8-fold interpenetrating 6{sup 6}-dia network. In addition, magnetic susceptibility measurements show similar paramagnetic characteristic for two complexes. - Highlights: • A new unsymmetrical bifunctional N/O-tectonic as 4-connected spacer. • A 2-fold parallel interpenetrated sql layer with the same handedness. • A rare 8-fold interpenetrating dia network (class IIIa)

  2. Crystal structure of myotoxin-II: a myotoxic phospholipase A2 - homologue from Bothrops moojeni venom

    International Nuclear Information System (INIS)

    Azevedo, W.F.; Ward, R.J.; Lombardi, F.R.; Arni, R.K.; Soares, A.M.; Giglio, J.R.; Fontes, M.R.M.

    1997-01-01

    Full text. Phospho lipases A2 (PLA 2 ; E C 3.1.1.4, phosphatides s n-2 acyl hydrolases) hydrolysis the s n-2 ester bond of phospholipids showing enhanced activity at lamellar or membrane surfaces. Intracellular PLA 2 s are involved at phospholipid metabolism and signal transduction, whereas extracellular PLA 2 s are found in mammalian pancreatic juices, the venoms of snakes, lizards and insects. Based on their high primary sequence similarity, extracellular PLA 2 s are separated into Classes I, II and III. Class II PLA 2 s are found in snake venoms of Crotalidae an Viperidae species, and include the sub-family of Lys PLA 2 s homologue. he coordination of the Ca 2+ ion in the PLA 2 calcium-binding loop includes and aspartate at position 49. In the catalytically active PLA 2 s, this calcium ion plays a critical role in the stabilization of the tetrahedral transition state intermediate in the catalytic mechanism. The conservative substitution Asp49-Lys results in a decreased calcium affinity with a concomitant loss of catalytic activity, and naturally occurring PLA 2 s-homologues showing the same substitution are catalytically inactive. However, the Lys PLA 2 s possess cytolytic and myotoxic activities and furthermore retain the ability to disrupt the integrity of both plasma membranes and model lipid layers by a ca 2+ -independent mechanism for which there is no evidence of lipid hydrolysis. Lys 49 PLA 2 homologues have been isolated from several Bothrops spp. venoms including B. moojeni. Therefore, in order to improve our understanding of the molecular basis of the myotoxic and Ca 2+ independent membrane damaging activities we have determined the crystal structure of MjTX-II, a Lys 49 homologue from the venom of B. moojeni. The model presented has been determined at 2.0 A resolution and refined to a crystallographic residual of 19.7% (R f ree=28.1%). (author)

  3. Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors

    Science.gov (United States)

    2015-01-01

    Structural coverage of the human kinome has been steadily increasing over time. The structures provide valuable insights into the molecular basis of kinase function and also provide a foundation for understanding the mechanisms of kinase inhibitors. There are a large number of kinase structures in the PDB for which the Asp and Phe of the DFG motif on the activation loop swap positions, resulting in the formation of a new allosteric pocket. We refer to these structures as “classical DFG-out” conformations in order to distinguish them from conformations that have also been referred to as DFG-out in the literature but that do not have a fully formed allosteric pocket. We have completed a structural analysis of almost 200 small molecule inhibitors bound to classical DFG-out conformations; we find that they are recognized by both type I and type II inhibitors. In contrast, we find that nonclassical DFG-out conformations strongly select against type II inhibitors because these structures have not formed a large enough allosteric pocket to accommodate this type of binding mode. In the course of this study we discovered that the number of structurally validated type II inhibitors that can be found in the PDB and that are also represented in publicly available biochemical profiling studies of kinase inhibitors is very small. We have obtained new profiling results for several additional structurally validated type II inhibitors identified through our conformational analysis. Although the available profiling data for type II inhibitors is still much smaller than for type I inhibitors, a comparison of the two data sets supports the conclusion that type II inhibitors are more selective than type I. We comment on the possible contribution of the DFG-in to DFG-out conformational reorganization to the selectivity. PMID:25478866

  4. The Use of Camera Traps in Wildlife

    Directory of Open Access Journals (Sweden)

    Yasin Uçarlı

    2013-11-01

    Full Text Available Camera traps are increasingly used in the abundance and density estimates of wildlife species. Camera traps are very good alternative for direct observation in case, particularly, steep terrain, dense vegetation covered areas or nocturnal species. The main reason for the use of camera traps is eliminated that the economic, personnel and time loss in a continuous manner at the same time in different points. Camera traps, motion and heat sensitive, can take a photo or video according to the models. Crossover points and feeding or mating areas of the focal species are addressed as a priority camera trap set locations. The population size can be finding out by the images combined with Capture-Recapture methods. The population density came out the population size divided to effective sampling area size. Mating and breeding season, habitat choice, group structures and survival rates of the focal species can be achieved from the images. Camera traps are very useful to obtain the necessary data about the particularly mysterious species with economically in planning and conservation efforts.

  5. Thermoelectrically cooled water trap

    Science.gov (United States)

    Micheels, Ronald H [Concord, MA

    2006-02-21

    A water trap system based on a thermoelectric cooling device is employed to remove a major fraction of the water from air samples, prior to analysis of these samples for chemical composition, by a variety of analytical techniques where water vapor interferes with the measurement process. These analytical techniques include infrared spectroscopy, mass spectrometry, ion mobility spectrometry and gas chromatography. The thermoelectric system for trapping water present in air samples can substantially improve detection sensitivity in these analytical techniques when it is necessary to measure trace analytes with concentrations in the ppm (parts per million) or ppb (parts per billion) partial pressure range. The thermoelectric trap design is compact and amenable to use in a portable gas monitoring instrumentation.

  6. Structural effects of the lone pair on lead(II), and parallels with the coordination geometry of mercury(II). Does the lone pair on lead(II) form H-bonds? Structures of the lead(II) and mercury(II) complexes of the pendant-donor macrocycle DOTAM (1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane).

    Science.gov (United States)

    Hancock, Robert D; Reibenspies, Joseph H; Maumela, Hulisani

    2004-05-03

    The synthesis and structures of [Pb(DOTAM)](ClO4)2.4.5H2O (1) and [Hg(DOTAM)](ClO4)2.0.5CH3OH.1.5H2O (2) are reported, where DOTAM is 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane. Compound 1 is triclinic, space group P, a = 12.767(3) A, b = 13.528(2) A, c = 18.385(3) A, alpha = 101.45(2) degrees, beta = 93.32(2) degrees, gamma = 90.53(2) degrees, Z = 4, R = 0.0500. Compound 2 is monoclinic, space group Cc, a = 12.767(3) A, b = 13.528(2) A, c = 18.385(3) A, beta = 101.91(2) degrees, Z = 4, R = 0.0381. The Pb(II) ion in 1 has an average Pb-N = 2.63 A to four N-donors from the macrocyclic ring, and four O-donors (average Pb-O = 2.77 A) from the amide pendant donors of the macrocycle, with a water molecule placed with Pb-O = 3.52 A above the proposed site of the lone pair (Lp) on Pb. The Hg(II) in 2 appears to be only six-coordinate, with four Hg-N bond lengths averaging 2.44 A, and two Hg-O from pendant amide donors at 2.41 A. The other two amide donors appear to be noncoordinating, with Hg-O distances of 2.74 and 2.82 A. A water situated 3.52 A above the proposed site of the lone pair on Pb(II) in 1 is oriented in such a way that it might be thought to be forming a Pb-Lp.H-O-H hydrogen bond. It is concluded that that this is not an H-bond, but that the presence of the lone pair allows a closer approach of the hydrogens to Pb than would be true otherwise. The structural analogy in the VSEPR sense between Pb(II), which has the 5d(10)6s(2) outer electron structure, and the Hg(II) ion, which has the 5d10 structure, is examined. The tendency of Hg(II) toward linear coordination, with two short Hg-L bonds (L = ligand) at 180 degrees to each other, and other donor groups at roughly 90 degrees to this and at much longer bond distances, is paralleled by Pb(II). One of the short Hg-L bonds is replaced in the Pb(II) structures by the lone pair (Lp), which is opposite the short Pb-L bond, or in some cases 2-4 shorter Pb-L bonds.

  7. Synthesis, structural characterization, cytotoxic properties and DNA binding of a dinuclear copper(II) complex.

    Science.gov (United States)

    Ferreira, B J M Leite; Brandão, P; Meireles, M; Martel, Fátima; Correia-Branco, Ana; Fernandes, Diana M; Santos, T M; Félix, V

    2016-08-01

    In this study a novel dinuclear copper(II) complex with adenine and phenanthroline has been synthesized and its structure determined by single crystal X-ray diffraction. In the dinuclear complex [Cu₂(μ-adenine)₂(phen)₂(H2O)2](NO3)4·0.5H2O (phen=1,10-phenanthroline) (1) the two Cu(II) centres exhibit a distorted square pyramidal coordination geometry linked by two nitrogen donors from adenine bridges leading to a Cu-Cu distance of 3.242(3)Å. Intramolecular and intermolecular π⋯π interactions as well as an H-bonding network were observed. The antitumor capacity of the complex has been tested in vitro against human cancer cell lines, cervical carcinoma (HeLa) and colorectal adenocarcinoma (Caco-2), by metabolic tests, using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-tetrazolium bromide as reagent. The complex 1 has remarkable low IC50 values of 0.87±0.06μM (HeLa) and 0.44±0.06μM (Caco-2), when compared with values for cisplatin against the same cell lines. The interaction of complex 1 with calf thymus DNA (CT DNA) was further investigated by absorption and fluorescence spectroscopic methods. A binding constant of 5.09×10(5)M(-1) was obtained from UV-vis absorption studies. Copyright © 2016 Elsevier Inc. All rights reserved.

  8. A new zinc(II supramolecular square: Synthesis, crystal structure, thermal behavior and luminescence

    Directory of Open Access Journals (Sweden)

    Wang Xiu-Yan

    2015-01-01

    Full Text Available A new square-shaped Zn(II complex, namely, [Zn4(L4(phen4]•6H2O (1 (L = 2-hydroxynicotinate and phen = 1,10- phenanthroline, has been synthesized under hydrothermal condition. The crystal of 1 belongs to triclinic, space group P -1 with a = 10.773(2 Å, b = 12.641(3 Å, c = 13.573(3 Å, α = 107.44(3º, β = 102.66(3º, γ = 93.89(3°, C72H56N12O18Zn4, Mr = 1638.77, V = 1702.8(6 Å3 , Z = 1, Dc = 1.598 g/cm3 , S = 1.045, μ(MoKα = 1.475 mm-1 , F(000 = 836, R = 0.0472 and wR = 0.0919. In 1, four L ligands bridge four Zn(II atoms to form a square-shaped structure, where four phen ligands are respectively located on four corners of the square. The π-π stacking interactions extend the adjacent squares into a 1D supramolecular chain. The thermal behavior of 1 has been characterized. Moreover, its solid state luminescence property has been studied at room temperature.

  9. Dimeric and different polymeric copper(II) salicylates - Crystal structure and spectral properties

    Science.gov (United States)

    Puchoňová, Miroslava; Mazúr, Milan; Moncol, Ján; Růžičková, Zdeňka; Valigura, Dušan

    2017-06-01

    The small differences in synthesis condition led to formation of four new copper(II) salicylatocomplexes - two differently polymeric [Cu(4-MeOSal)2(μ-H2O)2]n1, [Cu(μ-3,5-Br2Sal)2(H2O)2]n2 and two dimeric [Cu(5-MeSal)2(MeOH)]2ṡ2MeOH 3 [Cu(4-MeSal)2(EtOH)2]24 compounds, where 4-MeOSal = 4-methoxysalicylate, 3,5-Br2Sal = 3, 5-dibromsalicylate, 5-MeSal = 5-methylsalicylate, and 4-MeSal = 4-methoxysalicylate monoanion. Complexes were characterized by elemental analysis, UV-Vis, infrared, EPR spectra and single crystal X-ray analysis. Spectral properties are in good agreement with structural information. Intermolecular interactions are responsible for building supramolecular structure. The complexes 1 and 2 build up 2D supramolecular structures by the O-H⋯O hydrogen bonds formation while the complexes 3 and 4 are forming 1D supramolecular chain of paddle wheel units and coordinated solvent molecules.

  10. Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study

    CERN Document Server

    Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica

    2003-01-01

    Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...

  11. Subunits of the Schizosaccharomyces pombe RNA polymerase II: enzyme purification and structure of the subunit 3 gene.

    OpenAIRE

    Azuma, Y; Yamagishi, M; Ishihama, A

    1993-01-01

    To improve our understanding of the structure and function of eukaryotic RNA polymerase II, we purified the enzyme from the fission yeast Schizosaccharomyces pombe. The highly purified RNA polymerase II contained more than eleven polypeptides. The sizes of the largest the second-, and the third-largest polypeptides as measured by SDS-polyacrylamide gel electrophoresis were about 210, 150, and 40 kilodaltons (kDa), respectively, and are similar to those of RPB1, 2, and 3 subunits of Saccharomy...

  12. Stokes shift and fine-structure splitting in CdSe / CdTe invert type-II ...

    Indian Academy of Sciences (India)

    Worasak Sukkabot

    2018-01-09

    Jan 9, 2018 ... that the Stokes shift and fine-structure splitting (FSS) in semiconductor core/shell nanocrystals are predominantly affected by the shell thickness and band profiles. CdSe/CdTe invert type-II and CdTe/CdSe type-II core/shell nanocrystals are used as the simulated candidates in order to obtain the different ...

  13. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  14. Crystal structure of dichlorido(1,2-phenylenediamine-κ2N,N′platinum(II

    Directory of Open Access Journals (Sweden)

    Yosuke Konno

    2017-07-01

    Full Text Available The PtII atom in the title compound, [PtCl2{(C6H4(NH22}], lies on a twofold rotation axis and has a slightly distorted square-planar coordination environment defined by two N atoms of an 1,2-phenylenediamine ligand and two Cl− ions. In the crystal, the planar complex molecules are stacked parallel to the c axis, resulting in a columnar structure. In a column, an infinite almost straight Pt...Pt chain is formed, suggesting weak metal–metal interactions [Pt...Pt = 3.3475 (8 Å]. The crystal packing is stabilized by a three-dimensional N—H...Cl hydrogen-bonding network between the amino groups and the Cl ligands of adjacent molecules.

  15. Crystal structure of bis{μ-2-[(dimethylaminomethyl]ferroceneselenolato}bis[chloridopalladium(II

    Directory of Open Access Journals (Sweden)

    Esther M. Takaluoma

    2014-10-01

    Full Text Available The dinuclear title compound, [PdCl{Se[(C5H5Fe(C5H32CH2N(CH32]}]2 was obtained by the reaction of [PdCl2(NCPh2] with 2-[(N,N′-dimethylaminomethyl]ferroceneselenolate and the crystals for the structure determination were grown from a mixture of THF and n-hexane. Both PdII atoms are coordinated by the bridging Se atoms and by the amino N atoms of the bidentate 2-[(N,N′-dimethylaminomethyl]ferroceneselenolate ligand, as well as by Cl atoms, and show a distorted square-planar coordination. The angle between the Pd—Se—Se planes of the two Pd atoms is 149.31 (3°. Weak Cl...H hydrogen bonds link the binuclear complexes into a three-dimensional network.

  16. Synthesis, crystal structure, DNA binding and molecular docking studies of zinc(II) carboxylates

    Science.gov (United States)

    Muhammad, Niaz; Ikram, Muhammad; Wadood, Abdul; Rehman, Sadia; Shujah, Shaukat; Erum; Ghufran, Mehreen; Rahim, Shahnaz; Shah, Muzamil; Schulzke, Carola

    2018-02-01

    New zinc(II) carboxylate complexes [Zn(3-F-C6H4CH2COO)2]n (1), [Zn3(3-F-C6H4CH2COO)6(Phen)2] (2) and [Zn3(3-F-C6H4CH2COO)6(bipy)2] (3) were synthesized and characterized by atomic absorption, single crystal structural analysis and IR studies. Complex 1 crystallizes as a coordination polymer constituting a web of μ - η1,η1 carboxylate bridged tetrahedral zinc centers. Complexes 2 and 3 comprise trinuclear zinc centers with two terminal fivefold coordinated slightly distorted square-pyramidal and central sixfold coordinated octahedral zinc centers. The complexes were also assessed for their DNA binding ability by UV/- Vis spectroscopy and their behavior rationalized theoretically by molecular docking studies. A DNA binding study has shown groove binding interactions with the complexes.

  17. Synthesis, structural characterization and cytotoxic activity of two new organoruthenium(II complexes

    Directory of Open Access Journals (Sweden)

    SANJA GRGURIC-SIPKA

    2008-06-01

    Full Text Available Two new p-cymene ruthenium(II complexes containing as additional ligands N-methylpiperazine ([(η6-p-cymeneRuCl2(CH3NH(CH24NH]PF6, complex 1 or vitamin K3-thiosemicarbazone ([(η6-p-cymeneRuCl2(K3tsc], complex 2 were synthesized starting from [(η6-p-cymene2RuCl2]2 and the corresponding ligand. The complexes were characterized by elemental analysis, IR, electronic absorption and NMR spectroscopy. The X-ray crystal structure determination of complex 1 revealed “piano-stool” geometry. The differences in the cytotoxic activity of the two complexes are discussed in terms of the ligand present.

  18. Superconductivity in a copper(II)-based coordination polymer with perfect kagome structure

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xing; Liu, Liyao; Xu, Wei; Zhu, Daoben [Beijing National Laboratory for Molecular Sciences, Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing (China); University of Chinese Academy of Sciences, Beijing (China); Zhang, Shuai [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing (China); Yu, Lei [Department of Chemistry, University of Kentucky, Lexington, KY (United States); Chen, Genfu [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing (China); University of Chinese Academy of Sciences, Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)

    2018-01-02

    A highly crystalline copper(II) benzenehexathiolate coordination polymer (Cu-BHT) has been prepared. The two-dimensional kagome structure has been confirmed by powder X-ray diffraction, high-resolution transmission electron microscopy, and high-resolution scanning transmission electron microscopy. The as-prepared sample exhibits bulk superconductivity at about 0.25 K, which is confirmed by the zero resistivity, AC magnetic susceptibility, and specific heat measurements. Another diamagnetic transition at about 3 K suggests that there is a second superconducting phase that may be associated with a single layer or few layers of Cu-BHT. It is the first time that superconductivity has been observed in a coordination polymer. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Crystal structure of dichloridobis(N,N′-dimethylthiourea-κSmercury(II

    Directory of Open Access Journals (Sweden)

    Muhammad Ashraf Shaheen

    2015-09-01

    Full Text Available The molecular structure of the title compound, [HgCl2(C3H8N2S2], has point group symmetry 2, with the twofold rotation axis passing through the HgII atom. The latter is coordinated by two Cl atoms and two N,N′-dimethylthiourea (Dmtu ligands through their S atoms, defining a distorted tetrahedral coordination sphere with bond angles in the range 102.47 (4–118.32 (4°. Intra- and intermolecular hydrogen bonds of the type N—H...Cl with S(6 and R22(12 ring motifs are present. The intermolecular contacts make up polymeric chains extending parallel to [101].

  20. Structural and bioinformatic characterization of an Acinetobacter baumannii type II carrier protein

    International Nuclear Information System (INIS)

    Allen, C. Leigh; Gulick, Andrew M.

    2014-01-01

    The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented. Microorganisms produce a variety of natural products via secondary metabolic biosynthetic pathways. Two of these types of synthetic systems, the nonribosomal peptide synthetases (NRPSs) and polyketide synthases (PKSs), use large modular enzymes containing multiple catalytic domains in a single protein. These multidomain enzymes use an integrated carrier protein domain to transport the growing, covalently bound natural product to the neighboring catalytic domains for each step in the synthesis. Interestingly, some PKS and NRPS clusters contain free-standing domains that interact intermolecularly with other proteins. Being expressed outside the architecture of a multi-domain protein, these so-called type II proteins present challenges to understand the precise role they play. Additional structures of individual and multi-domain components of the NRPS enzymes will therefore provide a better understanding of the features that govern the domain interactions in these interesting enzyme systems. The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented here. Comparison with the closest structural homologs of other carrier proteins identifies the requirements for a conserved glycine residue and additional important sequence and structural requirements within the regions that interact with partner proteins

  1. Structural and bioinformatic characterization of an Acinetobacter baumannii type II carrier protein

    Energy Technology Data Exchange (ETDEWEB)

    Allen, C. Leigh; Gulick, Andrew M., E-mail: gulick@hwi.buffalo.edu [University at Buffalo, Buffalo, NY 14203 (United States)

    2014-06-01

    The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented. Microorganisms produce a variety of natural products via secondary metabolic biosynthetic pathways. Two of these types of synthetic systems, the nonribosomal peptide synthetases (NRPSs) and polyketide synthases (PKSs), use large modular enzymes containing multiple catalytic domains in a single protein. These multidomain enzymes use an integrated carrier protein domain to transport the growing, covalently bound natural product to the neighboring catalytic domains for each step in the synthesis. Interestingly, some PKS and NRPS clusters contain free-standing domains that interact intermolecularly with other proteins. Being expressed outside the architecture of a multi-domain protein, these so-called type II proteins present challenges to understand the precise role they play. Additional structures of individual and multi-domain components of the NRPS enzymes will therefore provide a better understanding of the features that govern the domain interactions in these interesting enzyme systems. The high-resolution crystal structure of a free-standing carrier protein from Acinetobacter baumannii that belongs to a larger NRPS-containing operon, encoded by the ABBFA-003406–ABBFA-003399 genes of A. baumannii strain AB307-0294, that has been implicated in A. baumannii motility, quorum sensing and biofilm formation, is presented here. Comparison with the closest structural homologs of other carrier proteins identifies the requirements for a conserved glycine residue and additional important sequence and structural requirements within the regions that interact with partner proteins.

  2. Investigation of non-corrin cobalt(II)-containing sites in protein structures of the Protein Data Bank.

    Science.gov (United States)

    Abriata, Luciano Andres

    2013-04-01

    Protein X-ray structures with non-corrin cobalt(II)-containing sites, either natural or substituting another native ion, were downloaded from the Protein Data Bank and explored to (i) describe which amino acids are involved in their first ligand shells and (ii) analyze cobalt(II)-donor bond lengths in comparison with previously reported target distances, CSD data and EXAFS data. The set of amino acids involved in Co(II) binding is similar to that observed for catalytic Zn(II) sites, i.e. with a large fraction of carboxylate O atoms from aspartate and glutamate and aromatic N atoms from histidine. The computed Co(II)-donor bond lengths were found to depend strongly on structure resolution, an artifact previously detected for other metal-donor distances. Small corrections are suggested for the target bond lengths to the aromatic N atoms of histidines and the O atoms of water and hydroxide. The available target distance for cysteine (Scys) is confirmed; those for backbone O and other donors remain uncertain and should be handled with caution in refinement and modeling protocols. Finally, a relationship between both Co(II)-O bond lengths in bidentate carboxylates is quantified.

  3. Extraction of carrier mobility and interface trap density in InGaAs metal oxide semiconductor structures using gated Hall method

    Science.gov (United States)

    Chidambaram, Thenappan

    III-V semiconductors are potential candidates to replace Si as a channel material in next generation CMOS integrated circuits owing to their superior carrier mobilities. Low density of states (DOS) and typically high interface and border trap densities (Dit) in high mobility group III-V semiconductors provide difficulties in quantification of Dit near the conduction band edge. The trap response above the threshold voltage of a MOSFET can be very fast, and conventional Dit extraction methods, based on capacitance/conductance response (CV methods) of MOS capacitors at frequencies properties of III-V interfaces is an ambiguity of determination of electron density in the MOSFET channel. Traditional evaluation of carrier density by integration of the C-V curve, gives incorrect values for D it and mobility. Here we employ gated Hall method to quantify the D it spectrum at the high-K oxide/III-V semiconductor interface for buried and surface channel devices using Hall measurement and capacitance-voltage data. Determination of electron density directly from Hall measurements allows for obtaining true mobility values.

  4. Nuclear structure studies in the xenon and radon region and the discovery of a new radon isotope by Penning-trap mass spectrometry

    CERN Document Server

    Neidherr, Dennis

    2010-01-01

    Nowadays high-precision mass measurements based on Penning traps allow a deep insight into the fundamental properties of nucleonic matter. To this end, the cyclotron frequency of an ion confined in a strong, homogeneous magnetic field B is determined. At the ISOLTRAP mass spectrometer at ISOLDE / CERN the masses of short-lived radioactive nuclei with half-lives down to several ten ms can be measured with an uncertainty in the order of 10$^{-8}$and below. ISOLTRAP consists of an RFQ cooler and buncher to cool and accumulate the ions coming from ISOLDE and a double Penning-trap system to first clean the ion samples and finally perform the mass measurements. Within this thesis the masses of neutron rich xenon and radon isotopes, namely $^{138-146}$Xe and $^{223-229}$Rn were determined, eleven of them for the first time. $^{229}$Rn was even discovered in this experiment and its half-life could be determined to roughly 12$^{+1.2}_{-1.3}$ s. Since the mass reflects all interactions inside the nucleus it is a unique...

  5. Mechanical trapping of particles in granular media

    Science.gov (United States)

    Kerimov, Abdulla; Mavko, Gary; Mukerji, Tapan; Al Ibrahim, Mustafa A.

    2018-02-01

    throat sizes of the densest structural arrangements of spherical particles and geometrical Delaunay tessellation analysis of the pore space of host granular media. Our results suggest simple relations between the host particle size and trapping features. These relationships can be potentially used to describe both the dynamics of the mechanical trapping process and the geometrical properties of the host granular media.

  6. Atom exchange between aqueous Fe(II) and structural Fe in clay minerals.

    Science.gov (United States)

    Neumann, Anke; Wu, Lingling; Li, Weiqiang; Beard, Brian L; Johnson, Clark M; Rosso, Kevin M; Frierdich, Andrew J; Scherer, Michelle M

    2015-03-03

    Due to their stability toward reductive dissolution, Fe-bearing clay minerals are viewed as a renewable source of Fe redox activity in diverse environments. Recent findings of interfacial electron transfer between aqueous Fe(II) and structural Fe in clay minerals and electron conduction in octahedral sheets of nontronite, however, raise the question whether Fe interaction with clay minerals is more dynamic than previously thought. Here, we use an enriched isotope tracer approach to simultaneously trace Fe atom movement from the aqueous phase to the solid ((57)Fe) and from the solid into the aqueous phase ((56)Fe). Over 6 months, we observed a significant decrease in aqueous (57)Fe isotope fraction, with a fast initial decrease which slowed after 3 days and stabilized after about 50 days. For the aqueous (56)Fe isotope fraction, we observed a similar but opposite trend, indicating that Fe atom movement had occurred in both directions: from the aqueous phase into the solid and from the solid into aqueous phase. We calculated that 5-20% of structural Fe in clay minerals NAu-1, NAu-2, and SWa-1 exchanged with aqueous Fe(II), which significantly exceeds the Fe atom layer exposed directly to solution. Calculations based on electron-hopping rates in nontronite suggest that the bulk conduction mechanism previously demonstrated for hematite1 and suggested as an explanation for the significant Fe atom exchange observed in goethite2 may be a plausible mechanism for Fe atom exchange in Fe-bearing clay minerals. Our finding of 5-20% Fe atom exchange in clay minerals indicates that we need to rethink how Fe mobility affects the macroscopic properties of Fe-bearing phyllosilicates and its role in Fe biogeochemical cycling, as well as its use in a variety of engineered applications, such as landfill liners and nuclear repositories.

  7. Effects of citrate on hexavalent chromium reduction by structural Fe(II) in nontronite

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaolei; Dong, Hailiang; Yang, Xuewei; Kovarik, Libor; Chen, Yu; Zeng, Qiang

    2018-02-01

    Iron-bearing clay minerals and organic matter are two important components in natural environments that influence hexavalent chromium (Cr(VI)) reduction. Previous studies have shown that organic ligands could influence Cr(VI) reduction by aqueous Fe2+ and pyrite. However, the effects of organic ligands on Cr(VI) reduction by structural Fe(II) in clays are not well understood. In this study, the effects of citrate on Cr(VI) reduction by nontronite (NAu-2) were investigated under near neutral pH condition (pH=6). Our results showed that the presence of citrate decreased the rate but increased the amount of Cr(VI) reduction by structural Fe(II) in NAu-2. The decreased reaction rate was likely due to competitive sorption of citrate and polyanionic dichromate (Cr2O7- ), because sorption of dichromate appeared to be the first step for subsequent Cr(VI) reduction. The increased amount of Cr(VI) reduction in the presence of citrate was likely because citrate provided additional reducing power through ligand-metal electron transfer in the presence of soluble Fe 3+ derived from dissolution of reduced NAu-2. Soluble Cr(III)-citrate complex was the possible form of reduced chromium when citrate was present. In contrast, nanometer-sized Cr2O3 particles were the product of Cr(VI) reduction by reduced NAu-2 without citrate. Our study highlights the importance of organic ligands on Cr(VI) reduction and immobilization when iron-bearing clay minerals are applied to treat Cr(VI) contaminant in organic matter rich environments.

  8. Relationships between chemical structure and rat repellency. II. Compounds screened between 1950 and 1960

    Science.gov (United States)

    Bowles, W.A.; Adomaitis, V.A.; DeWitt, J.B.; Pratt, J.J.

    1974-01-01

    Over 4,600 compounds, chiefly organic types, were evaluated using both a food acceptance test (Part A) and a barrier penetration bioassay (Part B), to correlate relationships between chemical structure and rodent repellency.These chemicals are indexed and classified according to the functional groups present and to the degree of substitution within their molecular structures. The results of reduction in foot consumption for each compound appraised are calculated and their K values listed in Table I.The repellent activities of the functional groups represented, alone or in combinations, are expressed in Table II by a Functional Group Repellency Index. A ranking of these indices suggests that acyclic and heteroyclic compounds containing tri- or pentavalent nitrogen would be a parent compound of choice for synthesizing novel repellents. Other molecular arrangements, spatial configurations and combinations of functional groups are compared.There were 123 active, interesting or promising compounds included in the 699 having K values of 85 or greater, which were selected for the barrier appraisal study. These chemicals were formulated in selective solvents at several concentrations and applied to burlap. Small foot bags were fashioned using the fabric impregnated with the candidate formulation, and exposed to rodent attack following storage periods of varying intervals. The results of these tests are listed in Table III. Again, those compounds containing nitrogen in the functional groupings indicated a high order of effectiveness. Several commercial patents covering rodent repellents were issued using the data from the food acceptance and barrier studies.Organizations and cooperators which supplied samples for the program are listed in Appendix I. The Wiswesser cipher for compounds in Table I is used in Appendix II to facilitate location of chemicals by sample code number as they appear under the index headings, and for computer storage and analysis.

  9. Relationships between chemical structure and rat repellency: II. compounds screened between 1950 and 1960

    Science.gov (United States)

    Bowles, Walter A.; Adomaitis, V.A.; DeWitt, J.B.; Pratt, J.J.

    1974-01-01

    Over 4,600 compounds, chiefly organic types, were evaluated using both a food acceptance test (Part A) and a barrier penetration bioassay (Part B), to correlate relationships between chemical structure and rodent repellency. These chemicals are indexed and classified according to the functional groups present and to the degree of substitution within their molecular structures. The results of reduction in food consumption for each compound appraised are calculated and their K values listed in Table 1. The repellent activities of the functional groups represented, alone or in combinations, are expressed in Table II by a Functional Group Repellency Index.. A ranking of these indices suggests that acyclic and heteroyclic compounds containing tri- or pentavalent nitrogen would be a parent compound of choice for synthesizing novel repellents. Other molecular arrangements, spatial configurations and combinations of functional groups are compared. There were 123 active, interesting or promising compounds included in the 699 having K values of 85 or greater, which were selected for the barrier appraisal study. These chemicals were formulated in selective solvents at several concentrations and applied to burlap. Small food bags were fashioned using the fabric impregnated with the candidate formulation, and exposed to rodent attack following storage periods of varying intervals. The results of these tests are listed in Table III. Again, those compounds containing nitrogen in the functional groupings indicated a high order of effectiveness. Several commercial patents covering rodent repellents were issued using the data from the food acceptance and barrier studies. Organizations and cooperators which supplied samples for the program are listed in Appendix I. The Wiswesser cipher for compounds in Table I is used in Appendix II to facilitate location of chemicals by sample code number as they appear under the index headings, and for computer storage and analysis.

  10. Structure and Ligand Selection of Hemoglobin II from Lucina pectinata*S⃞

    Science.gov (United States)

    Gavira, José A.; Camara-Artigas, Ana; De Jesús-Bonilla, Walleska; López-Garriga, Juan; Lewis, Ariel; Pietri, Ruth; Yeh, Syun-Ru; Cadilla, Carmen L.; García-Ruiz, Juan Manuel

    2008-01-01

    Lucina pectinata ctenidia harbor three heme proteins: sulfide-reactive hemoglobin I (HbILp) and the oxygen transporting hemoglobins II and III (HbIILp and HbIIILp) that remain unaffected by the presence of H2S. The mechanisms used by these three proteins for their function, including ligand control, remain unknown. The crystal structure of oxygen-bound HbIILp shows a dimeric oxyHbIILp where oxygen is tightly anchored to the heme through hydrogen bonds with Tyr30(B10) and Gln65(E7). The heme group is buried farther within HbIILp than in HbILp. The proximal His97(F8) is hydrogen bonded to a water molecule, which interacts electrostatically with a propionate group, resulting in a Fe-His vibration at 211 cm-1. The combined effects of the HbIILp small heme pocket, the hydrogen bonding network, the His97 trans-effect, and the orientation of the oxygen molecule confer stability to the oxy-HbIILp complex. Oxidation of HbILp Phe(B10) → Tyr and HbIILp only occurs when the pH is decreased from pH 7.5 to 5.0. Structural and resonance Raman spectroscopy studies suggest that HbIILp oxygen binding and transport to the host bacteria may be regulated by the dynamic displacements of the Gln65(E7) and Tyr30(B10) pair toward the heme to protect it from changes in the heme oxidation state from FeII to FeIII. PMID:18203714

  11. Interface/border trap characterization of Al{sub 2}O{sub 3}/AlN/GaN metal-oxide-semiconductor structures with an AlN interfacial layer

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Shenghou; Yang, Shu; Tang, Zhikai; Jiang, Qimeng; Liu, Cheng; Chen, Kevin J., E-mail: eekjchen@ust.hk [Department of Electronic and Computer Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon (Hong Kong); Wang, Maojun [Institute of Microelectronics, Peking University, Beijing 100871 (China); Shen, Bo [School of Physics, Peking University, Beijing 100871 (China)

    2015-02-02

    We report the interface characterization of Al{sub 2}O{sub 3}/AlN/GaN MOS (metal-oxide-semiconductor) structures with an AlN interfacial layer. A thin monocrystal-like interfacial layer (AlN) is formed at the Al{sub 2}O{sub 3}/GaN to effectively block oxygen from the GaN surface and prevent the formation of detrimental Ga-O bonds. The suppression of Ga-O bonds is validated by X-ray photoelectron spectroscopy of the critical interface. Frequency-dispersion in C-V characteristics has been significantly reduced, owing to improved interface quality. Furthermore, using the conventional conductance method suitable for extracting the interface trap density D{sub it} in MOS structures, D{sub it} in the device with AlN was determined to be in the range of 10{sup 11}–10{sup 12 }eV{sup −1 }cm{sup −2}, showing one order of magnitude lower than that without AlN. Border traps near the gate-dielectric/GaN interface were identified and shown to be suppressed by the AlN interfacial layer as well.

  12. Redesigning octopus traps

    Directory of Open Access Journals (Sweden)

    Eduarda Gomes

    2014-06-01

    In order to minimise the identified problems in the actual traps, the present work proposes a new design with the aim of reducing the volume and weight during transport, and also during onshore storage. Alternative materials to avoid corrosion and formation of encrustations were also proposed.

  13. Ultrahigh-performance liquid chromatography-ion trap mass spectrometry characterization of the steroidal saponins of Dioscorea panthaica Prain et Burkill and its application for accelerating the isolation and structural elucidation of steroidal saponins.

    Science.gov (United States)

    Wang, Weihao; Zhao, Ye; Jing, Wenguang; Zhang, Jun; Xiao, Hui; Zha, Qin; Liu, An

    2015-03-01

    Dioscorea panthaica is a traditional Chinese medicinal herb used in the treatment of various physiological conditions, including cardiovascular disease, gastropathy and hypertension. Steroidal saponins (SS) are the main active ingredients of this herb and have effects on myocardial ischemia and cancer. The phytochemical evaluation of SS is both time-consuming and laborious, and the isolation and structural determination steps can be especially demanding. For this reason, the development of new methods to accelerate the processes involved in the identification, isolation and structural elucidation of SS is highly desirable. In this study, a new ultrahigh performance liquid chromatography-ion trap mass spectrometry (UHPLC-IT/MS(n)) method has been developed for the identification of the SS in D. panthaica Prain et Burkill. Notably, the current method can distinguish between spirostanol and furostanol-type compounds based on the fragmentation patterns observed by electrospray ionization-ion trap mass spectrometry (ESI-IT/MS(n)) analysis. UHPLC-IT/MS(n) was used to conduct a detailed investigation of the number, structural class and order of the sugar moieties in the sugar chains of the SS present in D. panthaica. The established fragmentation features were used to analyze the compounds found in the 65% ethanol fraction of the water extracts of D. panthaica. Twenty-three SS were identified, including 11 potential new compounds and six groups of isomers. Two of these newly identified SS were selected as representative examples, and their chemical structures were confirmed by (1)H and (13)C NMR analyses. This newly developed UHPLC-IT/MS(n) method therefore allowed for the efficient identification, isolation and structural determination of the SS in D. panthaica. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Two functionally different follicular dendritic cells in secondary lymphoid follicles of mouse spleen, as revealed by CR1/2 and FcR gamma II-mediated immune-complex trapping

    NARCIS (Netherlands)

    Yoshida, K.; van den Berg, T. K.; Dijkstra, C. D.

    1993-01-01

    The capacity to trap immune complexes (IC) was examined using purified peroxidase-antiperoxidase IgG on frozen sections of mouse spleen. In the absence of serum, binding of IC was confined to macrophages in the red pulp. However, when IC were applied in the presence of fresh mouse serum as a source

  15. Trapping metastable chromium atoms in a crossed optical dipole trap

    Science.gov (United States)

    Beaufils, Q.; Chicireanu, R.; Pouderous, A.; Laburthe-Tolra, B.; Maréchal, E.; Vernac, L.; Keller, J.-C.; Gorceix, O.

    We report the fast accumulation of up to 1 million 52Cr metastable atoms in a mixed trap formed by the superposition of a quadrupolar magnetic trap and a strongly confining optical trap. The cloud is at a temperature of 100 μK with a peak density of 1018 atoms/m3, which is a promising starting point to reach quantum degeneracy by forced evaporation in an optical trap.

  16. Reduction of mercury(II) by tropical river humic substances (Rio Negro)-Part II. Influence of structural features (molecular size, aromaticity, phenolic groups, organically bound sulfur).

    Science.gov (United States)

    Rocha, Julio Cesar; Sargentini, Ezio; Zara, Luiz Fabricio; Rosa, André Henrique; Dos Santos, Ademir; Burba, Peter

    2003-12-04

    The influence of structural features of tropical river humic substances (HS) on their capability to reduce mercury(II) in aqueous solutions was studied. The HS investigated were conventionally isolated from Rio Negro water-Amazonas State/Brazil by means of the collector XAD 8. In addition, the isolated HS were on-line fractionated by tangential-flow multistage ultrafiltration (nominal molecular-weight cut-offs: 100, 50, 30, 10, 5 kDa) and characterized by potentiometry and UV/VIS spectroscopy. The reduction of Hg(II) ions to elemental Hg by size-fractions of Rio Negro HS was assessed by cold-vapor AAS (CVAAS). UV/VIS spectrometry revealed that the fractions of high molecular-size (F(1)>100 kDa and F(2): 50-100 kDa) have a higher aromaticity compared to the fractions of small molecular-size (F(5): 5-10 kDa, F(6): F(2)>F(1)>F(3)>F(4)>F(6)). Accordingly, Hg(II) ions were preferably reduced by HS molecules having a relatively high ratio of phenolic/carboxylic groups and a small concentration of sulfur. From these results a complex 'competition' between reduction and complexation of mercury(II) by aquatic HS occurring in tropical rivers such as the Rio Negro can be suggested.

  17. Reaction of Pb(II) and Zn(II) with Ethyl Linoleate To Form Structured Hybrid Inorganic–Organic Complexes: A Model for Degradation in Historic Paint Films

    Energy Technology Data Exchange (ETDEWEB)

    MacDonald, Margaret G.; Palmer, Michael R.; Suchomel, Matthew R.; Berrie, Barbara H. (NGA); (Bordeaux)

    2016-09-23

    To investigate soap formation in drying oils in historic paints, the reaction between metal acetates (K+, Zn2+, Pb2+) and ethyl linoleate (EL) was studied using optical microscopy, X-ray powder diffraction, and electron microscopy. Pb(II) and Zn(II) react rapidly with EL to form highly structured, spherulitic, luminescent crystallites that aggregate. Evidence from Fourier transform infrared (FTIR) and scanning electron microscopy/energy dispersive X-ray analysis and high-resolution synchrotron powder X-ray diffraction indicates that these are organic–inorganic hybrid complexes or coordination polymers. FTIR absorbance peaks at ca. 1540 cm–1 for Pb(II) and ca. 1580 cm–1 for Zn(II) are consistent with the formation of carboxylate complexes. The complexes formed offer insight into the degradation processes observed in oil paint films, suggesting that soap formation is rapid when metal ions are solubilized and can occur with unsaturated fatty acids that are present in fresh oils. These complexes may account for the atypical luminescence observed in lead-containing cured oil paint films.

  18. Structure of the Hydrated Platinum(II) Ion And the Cis-Diammine-Platinum(II) Complex in Acidic Aqueous Solution: An EXAFS Study

    Energy Technology Data Exchange (ETDEWEB)

    Jalilehvand, F.; Laffin, L.J.

    2009-05-18

    Careful analysis of Pt L{sub 3}-edge extended X-ray absorption fine structure (EXAFS) spectra shows that the hydrated platinum(II) ion in acidic (HClO{sub 4}) aqueous solution binds four water molecules with the Pt-O bond distance 2.01(2) {angstrom} and one (or two) in the axial position at 2.39(2) {angstrom}. The weak axial water coordination is in accordance with the unexpectedly small activation volume previously reported for water exchange in an interchange mechanism with associative character. The hydrated cis-diammineplatinum(II) complex has a similar coordination environment with two ammine and two aqua ligands strongly bound with Pt-O/N bond distances of 2.01(2) {angstrom} and, in addition, one (or two) axial water molecule at 2.37(2) {angstrom}. This result provides a new basis for theoretical computational studies aiming to connect the function of the anticancer drug cis-platin to its ligand exchange reactions, where usually four-coordinated square planar platinum(II) species are considered as the reactant and product. {sup 195}Pt NMR spectroscopy has been used to characterize the Pt(II) complexes.

  19. Controlling the efficiency of trapping in treelike fractals.

    Science.gov (United States)

    Wu, Bin; Zhang, Zhongzhi

    2013-07-14

    Efficiently controlling the trapping process, especially the trapping efficiency, is central in the study of trap problem in complex systems, since it is a fundamental mechanism for diverse other dynamic processes. Thus, it is of theoretical and practical significance to study the control technique for trapping problem. In this paper, we study the trapping problem in a family of proposed directed fractals with a deep trap at a central node. The directed fractals are a generalization of previous undirected fractals by introducing the directed edge weights dominated by a parameter. We characterize all the eigenvalues and their degeneracies for an associated matrix governing the trapping process. The eigenvalues are provided through an exact recursive relation deduced from the self-similar structure of the fractals. We also obtain the expressions for the smallest eigenvalue and the mean first-passage time (MFPT) as a measure of trapping efficiency, which is the expected time for the walker to first visit the trap. The MFPT is evaluated according to the proved fact that it is approximately equal to reciprocal of the smallest eigenvalue. We show that the MFPT is controlled by the weight parameter by modifying which the MFPT can scale superlinealy, linearly, or sublinearly with the system size. Thus, this work paves a way to delicately controlling the trapping process in the fractals.

  20. Tuning the structural and optical properties of gold/silver nanoalloys prepared by laser ablation in liquids for ultra-sensitive spectroscopy and optical trapping

    Directory of Open Access Journals (Sweden)

    F. Neri

    2011-09-01

    Full Text Available The plasmon resonance of metallic Au/Ag alloys in the colloidal state was tuned from 400 nm to 500 nm using a laser irradiated technique, performed directly in the liquid state. Interesting optical nonlinearities, trapping effects and spectroscopic enhancements were detected as function of gold concentration in the nanoalloys. In particular a reduction of the limiting threshold was observed by increasing the gold amount. The SERS activity of the Au/Ag alloys was tested in liquid and in solid state in presence of linear carbon chains as probe molecules. The dependence of the increased Raman signals on the nanoparticle Au/Ag atomic ratio is presented and discussed. Finally preliminary studies and prospects for optical and Raman tweezers experiments are discussed.

  1. On the modular structure of the genus-one Type II superstring low energy expansion

    Energy Technology Data Exchange (ETDEWEB)

    D’Hoker, Eric [Department of Physics and Astronomy,University of California, Los Angeles, CA 90095 (United States); Green, Michael B. [Department of Applied Mathematics and Theoretical Physics,Wilberforce Road, Cambridge CB3 0WA (United Kingdom); Vanhove, Pierre [Institut des Hautes Études Scientifiques, Le Bois-Marie, 35 route de Chartres,F-91440 Bures-sur-Yvette (France); Institut de physique théorique, Université Paris Saclay, CEA, CNRS,F-91191 Gif-sur-Yvette (France)

    2015-08-11

    The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order D{sup 10}R{sup 4} are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

  2. New palladium(II) hydrazone complexes: Synthesis, structure and biological evaluation.

    Science.gov (United States)

    Ayyannan, Ganesan; Mohanraj, Maruthachalam; Raja, Gunasekaran; Bhuvanesh, Nanjan; Nandhakumar, Raju; Jayabalakrishnan, Chinnasamy

    2016-10-01

    Two new palladium(II) complexes of 4-hydoxy-benzoic acid (5-bromo-2-hydroxy-benzylidene)-hydrazide (H2L) (1) with triphenylphosphine and triphenylarsine as coligand have been synthesized and characterized by the aid of various spectral techniques. The structure of the ligand and complexes was confirmed by single crystal X-ray diffraction studies. The hydrazone ligand acts as a tridendate ligand with ONO as the donor sites and is preferably found in the enol form in all the complexes. The structural analysis of 2 and 3 confirms the square planar geometry of the two complexes. The DNA binding of these complexes and ligand calf thymus DNA (CT-DNA) was investigated by using various methods, which revealed that the compounds interacted with CT-DNA through intercalation. Binding properties of the free ligand and its complexes with bovine serum albumin (BSA) protein have been investigated using UV-visible and fluorescence spectroscopic methods which indicated the stronger binding nature of the palladium complexes to BSA than the free hydrazone ligand. In addition, concentration dependent free radical scavenging potential of all the synthesized compounds (1-3) was also carried out under in vitro conditions. Further, the in vitro cytotoxicity of the compounds was examined on a HeLa and MCF-7 cell lines, which revealed that complex 2 exhibited a superior cytotoxicity than complex 3 and ligand 1. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Structural Dynamics of the Oxygen-Evolving Complex of Photosystem II in Water-Splitting Action.

    Science.gov (United States)

    Wilson, Andrew J; Jain, Prashant K

    2018-04-17

    Oxygenic photosynthesis in nature occurs via water splitting catalyzed by the oxygen-evolving complex (OEC) of photosystem II. To split water, the OEC cycles through a sequence of oxidation states (S i , i = 0-4), the structural mechanism of which is not fully understood under physiological conditions. We monitored the OEC in visible-light-driven water-splitting action by using in situ, aqueous-environment surface-enhanced Raman scattering (SERS). In the unexplored low-frequency region of SERS, we found dynamic vibrational signatures of water binding and splitting. Specific snapshots in the dynamic SERS correspond to intermediate states in the catalytic cycle, as determined by density functional theory and isotopologue comparisons. We assign the previously ambiguous protonation configuration of the S 0 -S 3 states and propose a structural mechanism of the OEC's catalytic cycle. The findings address unresolved questions about photosynthetic water splitting and introduce spatially resolved, low-frequency SERS as a chemically sensitive tool for interrogating homogeneous catalysis in operando.

  4. On the modular structure of the genus-one Type II superstring low energy expansion

    Science.gov (United States)

    D'Hoker, Eric; Green, Michael B.; Vanhove, Pierre

    2015-08-01

    The analytic contribution to the low energy expansion of Type II string amplitudes at genus-one is a power series in space-time derivatives with coefficients that are determined by integrals of modular functions over the complex structure modulus of the world-sheet torus. These modular functions are associated with world-sheet vacuum Feynman diagrams and given by multiple sums over the discrete momenta on the torus. In this paper we exhibit exact differential and algebraic relations for a certain infinite class of such modular functions by showing that they satisfy Laplace eigenvalue equations with inhomogeneous terms that are polynomial in non-holomorphic Eisenstein series. Furthermore, we argue that the set of modular functions that contribute to the coefficients of interactions up to order are linear sums of functions in this class and quadratic polynomials in Eisenstein series and odd Riemann zeta values. Integration over the complex structure results in coefficients of the low energy expansion that are rational numbers multiplying monomials in odd Riemann zeta values.

  5. Three-Dimensional Electronic Structure of the Type-II Weyl Semimetal WTe_{2}.

    Science.gov (United States)

    Di Sante, Domenico; Das, Pranab Kumar; Bigi, C; Ergönenc, Z; Gürtler, N; Krieger, J A; Schmitt, T; Ali, M N; Rossi, G; Thomale, R; Franchini, C; Picozzi, S; Fujii, J; Strocov, V N; Sangiovanni, G; Vobornik, I; Cava, R J; Panaccione, G

    2017-07-14

    By combining bulk sensitive soft-x-ray angular-resolved photoemission spectroscopy and first-principles calculations we explored the bulk electron states of WTe_{2}, a candidate type-II Weyl semimetal featuring a large nonsaturating magnetoresistance. Despite the layered geometry suggesting a two-dimensional electronic structure, we directly observe a three-dimensional electronic dispersion. We report a band dispersion in the reciprocal direction perpendicular to the layers, implying that electrons can also travel coherently when crossing from one layer to the other. The measured Fermi surface is characterized by two well-separated electron and hole pockets at either side of the Γ point, differently from previous more surface sensitive angle-resolved photoemission spectroscopy experiments that additionally found a pronounced quasiparticle weight at the zone center. Moreover, we observe a significant sensitivity of the bulk electronic structure of WTe_{2} around the Fermi level to electronic correlations and renormalizations due to self-energy effects, previously neglected in first-principles descriptions.

  6. Testing and Analysis of a Composite Non-Cylindrical Aircraft Fuselage Structure . Part II; Severe Damage

    Science.gov (United States)

    Przekop, Adam; Jegley, Dawn C.; Lovejoy, Andrew E.; Rouse, Marshall; Wu, Hsi-Yung T.

    2016-01-01

    The Environmentally Responsible Aviation Project aimed to develop aircraft technologies enabling significant fuel burn and community noise reductions. Small incremental changes to the conventional metallic alloy-based 'tube and wing' configuration were not sufficient to achieve the desired metrics. One airframe concept identified by the project as having the potential to dramatically improve aircraft performance was a composite-based hybrid wing body configuration. Such a concept, however, presented inherent challenges stemming from, among other factors, the necessity to transfer wing loads through the entire center fuselage section which accommodates a pressurized cabin confined by flat or nearly flat panels. This paper discusses a finite element analysis and the testing of a large-scale hybrid wing body center section structure developed and constructed to demonstrate that the Pultruded Rod Stitched Efficient Unitized Structure concept can meet these challenging demands of the next generation airframes. Part II of the paper considers the final test to failure of the test article in the presence of an intentionally inflicted severe discrete source damage under the wing up-bending loading condition. Finite element analysis results are compared with measurements acquired during the test and demonstrate that the hybrid wing body test article was able to redistribute and support the required design loads in a severely damaged condition.

  7. Impact of monovalent cations on soil structure. Part II. Results of two Swiss soils

    Science.gov (United States)

    Farahani, Elham; Emami, Hojat; Keller, Thomas

    2018-01-01

    In this study, we investigated the impact of adding solutions with different potassium and sodium concentrations on dispersible clay, water retention characteristics, air permeability, and soil shrinkage behaviour using two agricultural soils from Switzerland with different clay content but similar organic carbon to clay ratio. Three different solutions (including only Na, only K, and the combination of both) were added to soil samples at three different cation ratio of soil structural stability levels, and the soil samples were incubated for one month. Our findings showed that the amount of readily dispersible clay increased with increasing Na concentrations and with increasing cation ratio of soil structural stability. The treatment with the maximum Na concentration resulted in the highest water retention and in the lowest shrinkage capacity. This was was associated with high amounts of readily dispersible clay. Air permeability generally increased during incubation due to moderate wetting and drying cycles, but the increase was negatively correlated with readily dispersible clay. Readily dispersible clay decreased with increasing K, while readily dispersible clay increased with increasing K in Iranian soil (Part I of our study). This can be attributed to the different clay mineralogy of the studied soils (muscovite in Part I and illite in Part II).

  8. Crystal structures and thermodynamics/kinetics of Zn(II) coordination polymers with helical chains

    International Nuclear Information System (INIS)

    He, Tian; Yue, Ke-Fen; Zhao, Yi-xing; Chen, San-Ping; Zhou, Chun-sheng; Yan, Ni

    2016-01-01

    Solvothermal reactions of Zn(II) acetates and four V-shaped carboxylates ligands in the presence of 1,4-Bis(2-methyl-imidazol-1-yl)butane afforded four interesting Zn(II) coordination polymers with helical chains, namely, {[Zn(bib)(atibdc)]·2H 2 O} n (1), {[Zn(bib)(atbip)]·H 2 O} n (2), [Zn(bib)(2,2′-tda)]} n (3) and {[Zn(bib)(5-tbipa)]·EtOH} n (4), (H 2 atibdc=5-amino-2,4,6-triiodoisophthalic acid, H 2 atbip=5-amino-2,4,6-tribromoisophthalic acid, 2,2′-H 2 tad=2,2′-thiodiacetic acid, 5-H 2 tbipa=5-tert-butyl-isophthalic acid). 1 reveals a 3D chiral framework with three kinds of helical chains along a, b and c axis. 2 shows a 2D step-type chiral framework with right-handed helical chains. 3 displays a wavelike 2D layer network possessing alternate left- and right-handed helical chains. 4 presents a four-connected 3D framework with zigzag and meso-helical chains. The different spacers and substituent group of carboxylic acid ligands may lead to the diverse network structures of 1–4. The fluorescent properties of complexes 1−4 were studied. In addition, the thermal decompositions properties of 1–4 were investigated by simultaneous TG/DTG–DSC technique. The apparent activation energy E and the pre-exponential factor (A) of skeleton collapse for the complexes 1–4 are calculated by the integral Kissinger's method and Ozawa–Doyle's method. The activation energy E (E 1 =209.658 kJ·mol −1 , E 2 =250.037 kJ mol −1 , E 3 =225.300 kJ mol −1 , E 4 =186.529 kJ·mol −1 ) demonstrates that the reaction rate of the melting decomposition is slow. The thermodynamic parameters (ΔH ‡ , ΔG ‡ and ΔS ‡ ) at the peak temperatures of the DTG curves were also calculated. ΔG ‡ >0 indicates that the skeleton collapse is not spontaneous. ΔH d >0 suggests that the skeleton collapse is endothermic, corresponding to the intense endothermic peak of the DSC curve. The structural stability could be illustrated from the point of thermodynamics and

  9. Structural relationships among the multiple forms of DNA-dependent RNA polymerase II from cultured parsley cells

    International Nuclear Information System (INIS)

    Link, G.; Bogorad, L.; Kidd, G.H.; Richter, G.

    1978-01-01

    DNA-dependent RNA polymerase II (or B) was purified from cultured parsley cells, and its molecular structure was examined in detail. Upon centrifugation through glycerol gradients, RNA polymerase II sediments as a single band with an apparent sedimentation constant of 15S. No contamination with RNA polymerases I or III could be detected when the activity of purified RNA polymerase II was assayed in the presence of high concentrations of α-amanitin. Analysis of purified RNA polymerase II be nondenaturing and denaturing polyacrylamide gel electrophoresis revealed that this enzyme exists in multiple forms. They were designated II(O), II(A), and II(B). It is suggested that each form has a subunit of Mr = 140000 as well as smaller polypeptides in common. They differ, however, in the molecular weights of their largest subunits which is 220000 in form II(O), 200000 in form II(A), and 180000 in form II(B). These large subunits were labelled with 125 I, digested with trypsin, and tryptic digests were compared by two-dimensional analysis on thin-layer plates (Elder et al. (1977) J. Biol. Chem. 252, 6510-6515). Fingerprints of tryptic digests from the polypeptides with Mr = 220000, Mr = 200000, and Mr = 180000 were similar. It is, therefore, suggested that these subunits are stucturally related. A tryptic digest was also produced from the subunit with Mr = 140000. Its fingerprint was found to yield a considerably different distribution of peptides as compared to those from the three large subunits. (orig.) [de

  10. A live-trap and trapping technique for fossorial mammals

    African Journals Online (AJOL)

    injuries, the trauma involved in such capture does not promote acclimatization ... involved in the evolution of trap design for use in various field conditions and live capture of other fossorial mammals are discussed. Materials and Methods. Constructing the .... work of setting traps halved by placing only one trap instead of the ...

  11. Nuclear structure studies in the xenon and radon region and the discovery of a new radon isotope by Penning trap mass spectrometry

    International Nuclear Information System (INIS)

    Neidherr, Dennis

    2010-01-01

    Nowadays high-precision mass measurements based on Penning traps allow a deep insight into the fundamental properties of nucleonic matter. To this end, the cyclotron frequency ν c =qB=(2πm) of an ion confined in a strong, homogeneous magnetic field B is determined. At the ISOLTRAP mass spectrometer at ISOLDE / CERN the masses of short-lived radioactive nuclei with half-lives down to several ten ms can be measured with an uncertainty in the order of 10 -8 and below. ISOLTRAP consists of an RFQ cooler and buncher to cool and accumulate the ions coming from ISOLDE and a double Penning trap system to first clean the ion samples and finally perform the mass measurements. Within this thesis the masses of neutron rich xenon and radon isotopes, namely 138-146 Xe and 223-229 Rn were determined, eleven of them for the first time. 229 Rn was even discovered in this experiment and its half-life could be determined to 12 -1.3 +1.2 s. Since the mass reflects all interactions inside the nucleus it is a unique fingerprint of the nuclide of interest. One of these interactions, the proton-neutron interaction, leads for example to the onset of deformation. The aim of this thesis is to investigate a possible connection be- tween collective effects in nuclei, like the onset of deformation, and double-differences of binding energies, so called δV pn values. Especially in the here presented areas these δV pn values show a very unusual behavior and can not be explained with simple orbital overlapping arguments. One explanation could be the occurrence of octupolar deformation in these regions, which is usually probed with other experimental techniques. However, a quantitative description of the influence of such type of deformation on δV pn is still not possible with modern theories. (orig.)

  12. Nuclear structure studies in the xenon and radon region and the discovery of a new radon isotope by Penning trap mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Neidherr, Dennis

    2010-04-28

    Nowadays high-precision mass measurements based on Penning traps allow a deep insight into the fundamental properties of nucleonic matter. To this end, the cyclotron frequency {nu}{sub c}=qB=(2{pi}m) of an ion confined in a strong, homogeneous magnetic field B is determined. At the ISOLTRAP mass spectrometer at ISOLDE / CERN the masses of short-lived radioactive nuclei with half-lives down to several ten ms can be measured with an uncertainty in the order of 10{sup -8} and below. ISOLTRAP consists of an RFQ cooler and buncher to cool and accumulate the ions coming from ISOLDE and a double Penning trap system to first clean the ion samples and finally perform the mass measurements. Within this thesis the masses of neutron rich xenon and radon isotopes, namely {sup 138-146}Xe and {sup 223-229}Rn were determined, eleven of them for the first time. {sup 229}Rn was even discovered in this experiment and its half-life could be determined to 12{sub -1.3}{sup +1.2} s. Since the mass reflects all interactions inside the nucleus it is a unique fingerprint of the nuclide of interest. One of these interactions, the proton-neutron interaction, leads for example to the onset of deformation. The aim of this thesis is to investigate a possible connection be- tween collective effects in nuclei, like the onset of deformation, and double-differences of binding energies, so called {delta}V{sub pn} values. Especially in the here presented areas these {delta}V{sub pn} values show a very unusual behavior and can not be explained with simple orbital overlapping arguments. One explanation could be the occurrence of octupolar deformation in these regions, which is usually probed with other experimental techniques. However, a quantitative description of the influence of such type of deformation on {delta}V{sub pn} is still not possible with modern theories. (orig.)

  13. Syntheses and crystal structures of two heterometallic iodoplumbates containing mixed-valence copper(I/II).

    Science.gov (United States)

    Fan, Le Qing; Zhu, Xiao Tong

    2017-12-01

    Mixed-valence copper(I/II) atoms have been introduced successfully into a Pb/I skeleton to obtain two heterometallic iodoplumbates, namely poly[bis(tetra-n-butylammonium) [bis(μ 3 -dimethyldithiocarbamato)dodeca-μ 3 -iodido-hexa-μ 2 -iodido-tetracopper(I)copper(II)hexalead(II)

  14. Thermal and hydraulic analyses of the System 81 cold traps

    Energy Technology Data Exchange (ETDEWEB)

    Kim, K.

    1977-06-15

    Thermal and hydraulic analyses of the System 81 Type I and II cold traps were completed except for thermal transients analysis. Results are evaluated, discussed, and reported. Analytical models were developed to determine the physical dimensions of the cold traps and to predict the performance. The FFTF cold trap crystallizer performances were simulated using the thermal model. This simulation shows that the analytical model developed predicts reasonably conservative temperatures. Pressure drop and sodium residence time calculations indicate that the present design will meet the requirements specified in the E-Specification. Steady state temperature data for the critical regions were generated to assess the magnitude of the thermal stress.

  15. Optical trapping of gold aerosols

    DEFF Research Database (Denmark)

    Schmitt, Regina K.; Pedersen, Liselotte Jauffred; Taheri, S. M.

    2015-01-01

    Aerosol trapping has proven challenging and was only recently demonstrated.1 This was accomplished by utilizing an air chamber designed to have a minimum of turbulence and a laser beam with a minimum of aberration. Individual gold nano-particles with diameters between 80 nm and 200 nm were trapped...... in air using a 1064 nm laser. The positions visited by the trapped gold nano-particle were quantified using a quadrant photo diode placed in the back focal plane. The time traces were analyzed and the trapping stiffness characterizing gold aerosol trapping determined and compared to aerosol trapping...... of nanometer sized silica and polystyrene particles. Based on our analysis, we concluded that gold nano-particles trap more strongly in air than similarly sized polystyrene and silica particles. We found that, in a certain power range, the trapping strength of polystyrene particles is linearly decreasing...

  16. New strategies for the synthesis of naphthoquinones employing Cu(II) complexes: Crystal structures and cytotoxicity

    Science.gov (United States)

    Azeredo, Nathália F. B.; Souza, Fabrícia P.; Demidoff, Felipe C.; Netto, Chaquip D.; Resende, Jackson A. L. C.; Franco, Roberto W. A.; Colepicolo, Pio; Ferreira, Ana M. C.; Fernandes, Christiane

    2018-01-01

    The syntheses, physico-chemical characterization and cytotoxicity toward three human cell lines (standard and resistant sarcoma cells, and fibroblast) of a new copper(II) complex [Cu(HBPA)(L1)Cl]·3H2O 2 are reported. Complex 2 was obtained through the reaction between the ligand stilbene-quinone (HL1) and Cu[HBPA]Cl21, where HBPA = 2-hydroxybenzyl-2pyridylmethylamine. The synthesis of HL1 was performed in high yield through Heck reaction on PEG-400. X-ray diffraction and solution studies (UV-Vis, EPR, ESI(+)-MS and ESI(+)-MS/MS) were performed for complex 2, in which the copper(II) center is coordinated to the quinone in its deprotonated form, to the ligand HBPA and to a chloro ligand. Similar reaction employing CuCl2·2H2O, instead of Cu[HBPA]Cl21 and HL1, has resulted in the obtainment of a furano-o-naphtoquinone (L2) with 99% selectivity, suggesting a new methodology to cyclize the ligand HL1. In order to obtain the analogous para-isomer (L3), and to evaluate the isomerism influence on cytotoxicity activity, a cyclization reaction of HL1 with NBS (N-bromosuccinimide) was also performed, which resulted in the obtainment of L2 (8%) and L3 (13%). X-ray diffraction studies were performed for L2 and complex 2, and the description of their structure elucidated. Results from MTT assay revealed that complex 2 is more active against sarcoma cell lines (MES-SA/Dx5 and MES-SA) than both the free ligand HL1 and complex 1, reducing cell viability to less than 50 μmol L-1. L2 was the most active in the series, presenting cytotoxicity against resistant MES-SA/Dx5 and its standard MES-SA cell line, respectively, three and ten times higher than the current drug doxorubicin.

  17. Genetic structure and evolution of the Vps25 family, a yeast ESCRT-II component

    Directory of Open Access Journals (Sweden)

    Slater Ruth

    2006-08-01

    Full Text Available Abstract Background Vps25p is the product of yeast gene VPS25 and is found in an endosomal sorting complex required for transport (ESCRT-II, along with Vps22p and Vps36p. This complex is essential for sorting of ubiquitinated biosynthetic and endosomal cargoes into endosomes. Results We found that VPS25 is a highly conserved and widely expressed eukaryotic gene, with single orthologs in chromalveolate, excavate, amoebozoan, plant, fungal and metazoan species. Two paralogs were found in Trichomonas vaginalis. An ortholog was strikingly absent from the Encephalitozoon cuniculi genome. Intron positions were analyzed in VPS25 from 36 species. We found evidence for five ancestral VPS25 introns, intron loss, and single instances of intron gain (a Paramecium species and intron slippage (Theileria species. Processed pseudogenes were identified in four mammalian genomes, with a notable absence in the mouse genome. Two retropseudogenes were found in the chimpanzee genome, one more recently inserted, and one evolving from a common primate ancestor. The amino acid sequences of 119 Vps25 orthologs are aligned, compared with the known secondary structure of yeast Vps25p, and used to carry out phylogenetic analysis. Residues in two amino-terminal PPXY motifs (motif I and II, involved in dimerization of Vps25p and interaction with Vps22p and Vps36p, were closely, but not absolutely conserved. Specifically, motif I was absent in Vps25 homologs of chromalveolates, euglenozoa, and diplomonads. A highly conserved carboxy-terminal lysine was identified, which suggests Vps25 is ubiquitinated. Arginine-83 of yeast Vps25p involved in Vps22p interaction was highly, but not absolutely, conserved. Human tissue expression analysis showed universal expression. Conclusion We have identified 119 orthologs of yeast Vps25p. Expression of mammalian VPS25 in a wide range of tissues, and the presence in a broad range of eukaryotic species, indicates a basic role in eukaryotic cell

  18. Crystal structure of the pilotin from the enterohemorrhagic Escherichia coli type II secretion system

    Science.gov (United States)

    Korotkov, Konstantin V.; Hol, Wim G. J.

    2013-01-01

    Bacteria contain several sophisticated macromolecular machineries responsible for translocating proteins across the cell envelope. One prominent example is the type II secretion system (T2SS), which contains a large outer membrane channel, called the secretin. These gated channels require specialized proteins, so-called pilotins, to reach and assemble in the outer membrane. Here we report the crystal structure of the pilotin GspS from the T2SS of enterohemorrhagic Escherichia coli (EHEC), an important pathogen that can cause severe disease in cases of food poisoning. In this four-helix protein, the straight helix α2, the curved helix α3 and the bent helix α4 surround the central N-terminal helix α1. The helices of GspS create a prominent groove, mainly formed by side chains of helices α1, α2 and α3. In the EHEC GspS structure this groove is occupied by extra electron density which is reminiscent of an α-helix and corresponds well with a binding site observed in a homologous pilotin. The residues forming the groove are well conserved among homologs, pointing to a key role of this groove in this class of T2SS pilotins. At the same time, T2SS pilotins in different species can be entirely different in structure, and the pilotins for secretins in non-T2SS machineries have yet again unrelated folds, despite a common function. It is striking that a common complex function, such as targeting and assembling an outer membrane multimeric channel, can be performed by proteins with entirely different folds. PMID:23458689

  19. Structural Iron (II) of Basaltic Glass as an Energy Source for Zetaproteobacteria in an Abyssal Plain Environment, Off the Mid Atlantic Ridge.

    Science.gov (United States)

    Henri, Pauline A; Rommevaux-Jestin, Céline; Lesongeur, Françoise; Mumford, Adam; Emerson, David; Godfroy, Anne; Ménez, Bénédicte

    2015-01-01

    To explore the capability of basaltic glass to support the growth of chemosynthetic microorganisms, complementary in situ and in vitro colonization experiments were performed. Microbial colonizers containing synthetic tholeitic basaltic glasses, either enriched in reduced or oxidized iron, were deployed off-axis from the Mid Atlantic Ridge on surface sediments of the abyssal plain (35°N; 29°W). In situ microbial colonization was assessed by sequencing of the 16S rRNA gene and basaltic glass alteration was characterized using Scanning Electron Microscopy, micro-X-ray Absorption Near Edge Structure at the Fe-K-edge and Raman microspectroscopy. The colonized surface of the reduced basaltic glass was covered by a rind of alteration made of iron-oxides trapped in a palagonite-like structure with thicknesses up to 150 μm. The relative abundance of the associated microbial community was dominated (39% of all reads) by a single operational taxonomic unit (OTU) that shared 92% identity with the iron-oxidizer Mariprofundus ferrooxydans PV-1. Conversely, the oxidized basaltic glass showed the absence of iron-oxides enriched surface deposits and correspondingly there was a lack of known iron-oxidizing bacteria in the inventoried diversity. In vitro, a similar reduced basaltic glass was incubated in artificial seawater with a pure culture of the iron-oxidizing M. ferrooxydans DIS-1 for 2 weeks, without any additional nutrients or minerals. Confocal Laser Scanning Microscopy revealed that the glass surface was covered by twisted stalks characteristic of this iron-oxidizing Zetaproteobacteria. This result supported findings of the in situ experiments indicating that the Fe(II) present in the basalt was the energy source for the growth of representatives of Zetaproteobacteria in both the abyssal plain and the in vitro experiment. In accordance, the surface alteration rind observed on the reduced basaltic glass incubated in situ could at least partly result from their activity.

  20. Structural iron (II of basaltic glass as an energy source for Zetaproteobacteria in an abyssal plain environment, off the Mid Atlantic Ridge

    Directory of Open Access Journals (Sweden)

    Pauline Audrey Henri

    2016-01-01

    Full Text Available To explore the capability of basaltic glass to support the growth of chemosynthetic microorganisms, complementary in situ and in vitro colonization experiments were performed. Microbial colonizers containing synthetic tholeitic basaltic glasses, either enriched in reduced or oxidized iron, were deployed off-axis from the Mid Atlantic Ridge on surface sediments of the abyssal plain (35°N; 29°W. In situ microbial colonization was assessed by sequencing of the 16S rRNA gene and basaltic glass alteration was characterized using Scanning Electron Microscopy, micro-X-ray Absorption Near Edge Structure at the Fe-K-edge and Raman microspectroscopy. The colonized surface of the reduced basaltic glass was covered by a rind of alteration made of iron-oxides trapped in a palagonite-like structure with thicknesses up to 150 µm. The relative abundance of the associated microbial community was dominated (39% of all reads by a single operational taxonomic unit (OTU that shared 92% identity with the iron-oxidizer Mariprofundus ferrooxydans PV-1. Conversely, the oxidized basaltic glass showed the absence of iron-oxides enriched surface deposits and correspondingly there was a lack of known iron-oxidizing bacteria in the inventoried diversity. In vitro, a similar reduced basaltic glass was incubated in artificial seawater with a pure culture of the iron-oxidizing M. ferrooxydans DIS-1 for 2 weeks, without any additional nutrients or minerals. Confocal Laser Scanning Microscopy revealed that the glass surface was covered by twisted stalks characteristic of this iron-oxidizing Zetaproteobacteria. This result supported findings of the in situ experiments indicating that the Fe(II present in the basalt was the energy source for the growth of representatives of Zetaproteobacteria in both the abyssal plain and the in vitro experiment. In accordance, the surface alteration rind observed on the reduced basaltic glass incubated in situ could at least partly result from

  1. Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

    Directory of Open Access Journals (Sweden)

    Zong-Li Ren

    2018-03-01

    Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

  2. Feedback trap using optical force

    Science.gov (United States)

    Jun, Yonggun; Pak, Hyuk Kyu

    Recently, the feedback trap using electrophoretic force (ABEL trap) has been used in the experimental study of non-equilibrium thermodynamics such as Landauer's erasure principle. This trap can trap and manipulate a small particle in solution by canceling the Brownian fluctuations. Here, we propose a simple way to control a bead using optical force with feedback and show the dynamics of a single particle in the virtual potential.

  3. Cu(II) and Ni(II) 4-cyanobenzoate complexes with nicotinamide: Synthesis, spectral, structural and optical characterization and thermal behavior

    Science.gov (United States)

    Özbek, Füreya Elif; Sertçelik, Mustafa; Yüksek, Mustafa; Necefoğlu, Hacali; Çelik, Raziye Çatak; Nayir, Gamze Yılmaz; Hökelek, Tuncer

    2017-12-01

    Two new copper(II) and nickel(II) complexes [M(NCsbnd C6H4COO)2(C6H6N2O)2(H2O)2] (where M:Cu and Ni) have been synthesized and characterized by elemental analysis, FT-IR and UV-Vis spectroscopy, spectroscopic ellipsometer (SE), X-ray crystallography, thermal analysis and molar conductivity. X-ray measurements showed that both of the complexes crystallized in triclinic system with the space group P-1. The isostructure complexes have distorted octahedral geometry around the metal atom center. In both of the crystal structures, the metal atoms are coordinated by two nitrogen atoms from two different nicotinamide ligands, two carboxyl oxygen atoms from two different 4-cyanobenzoate anions and two oxygen atoms from two different water molecules. From the linear absorption spectra and spectroscopic ellipsometer measurements, it was observed that these complexes showed different optical behaviors.

  4. Photonic crystals for light trapping in solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Gjessing, Jo

    2012-07-25

    Solar energy is an abundant and non-polluting source of energy. Nevertheless, the installation of solar cells for energy production is still dependent on subsidies in most parts of the world. One way of reducing the costs of solar cells is to decrease their thickness. This will reduce material consumption and, at the same time, unlock the possibility of using cheaper lower quality solar cell material. However, a thinner solar cell will have a higher optical loss due to insufficient absorption of long wavelength light. Therefore, light-trapping must be improved in order to make thin solar cells economically viable. In this thesis I investigate the potential for light-trapping in thin silicon solar cells by the use of various photonic crystal back-side structures. The first structure I study consists of a periodic array of cylinders in a configuration with a layer of silicon oxide separating the periodic structure from the rear metal reflector. This configuration reduces unwanted parasitic absorption in the reflector and the thickness of the oxide layer provides a new degree of freedom for improving light trapping from the structure. I use a large-period and a small-period approximation to analyze the cylinder structure and to identify criteria that contributes to successful light-trapping. I explore the light-trapping potential of various periodic structures including dimples, inverted pyramids, and cones. The structures are compared in an optical model using a 20 m thick Si slab. I find that the light trapping potential differs between the structures, that the unit cell dimensions for the given structure is more important for light trapping than the type of structure, and that the optimum lattice period does not differ significantly between the different structures. The light-trapping effect of the structures is investigated as a function on incidence angle. The structures provide good light trapping also under angles of incidence up to 60 degrees. The behavior

  5. Photonic crystals for light trapping in solar cells

    International Nuclear Information System (INIS)

    Gjessing, Jo

    2012-01-01

    Solar energy is an abundant and non-polluting source of energy. Nevertheless, the installation of solar cells for energy production is still dependent on subsidies in most parts of the world. One way of reducing the costs of solar cells is to decrease their thickness. This will reduce material consumption and, at the same time, unlock the possibility of using cheaper lower quality solar cell material. However, a thinner solar cell will have a higher optical loss due to insufficient absorption of long wavelength light. Therefore, light-trapping must be improved in order to make thin solar cells economically viable. In this thesis I investigate the potential for light-trapping in thin silicon solar cells by the use of various photonic crystal back-side structures. The first structure I study consists of a periodic array of cylinders in a configuration with a layer of silicon oxide separating the periodic structure from the rear metal reflector. This configuration reduces unwanted parasitic absorption in the reflector and the thickness of the oxide layer provides a new degree of freedom for improving light trapping from the structure. I use a large-period and a small-period approximation to analyze the cylinder structure and to identify criteria that contributes to successful light-trapping. I explore the light-trapping potential of various periodic structures including dimples, inverted pyramids, and cones. The structures are compared in an optical model using a 20 m thick Si slab. I find that the light trapping potential differs between the structures, that the unit cell dimensions for the given structure is more important for light trapping than the type of structure, and that the optimum lattice period does not differ significantly between the different structures. The light-trapping effect of the structures is investigated as a function on incidence angle. The structures provide good light trapping also under angles of incidence up to 60 degrees. The behavior

  6. Structural and EPR studies on single-crystal and polycrystalline samples of copper(II) and cobalt(II) complexes with N2S2-based macrocyclic ligands.

    Science.gov (United States)

    Tamayo, Abel; Casabó, Jaume; Escriche, Lluís; González, Pablo; Lodeiro, Carlos; Rizzi, Alberto C; Brondino, Carlos D; Passeggi, M C G; Kivekäs, Raikko; Sillanpää, Reijo

    2007-07-09

    The properties of Cu(II) and Co(II) complexes with oxygen- or nitrogen-containing macrocycles have been extensively studied; however, less attention has been paid to the study of complexes containing sulfur atoms in the first coordination sphere. Herein we present the interaction between these two metal ions and two macrocyclic ligands with N2S2 donor sets. Cu(II) and Co(II) complexes with the pyridine-containing 14-membered macrocycles 3,11-dithia-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (L) and 7-(9-anthracenylmethyl)-3,11-dithia-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (L1) have been synthesized. The X-ray structural analysis of {[Co(ClO4)(H2O)(L)][Co(H2O)2(L)]}(ClO4)3 shows two different metal sites in octahedral coordination. The EPR spectra of powdered samples of this compound are typical of distorted six-coordinated Co(II) ions in a high-spin (S=3/2) configuration, with the ground state being S=1/2 (g1=5.20, g2=3.20, g3=1.95). The EPR spectrum of [Cu(ClO4)(L)](ClO4) was simulated assuming an axial g tensor (g1=g2=2.043, g3=2.145), while that of [Cu(ClO4)(L1)](ClO4) slightly differs from an axial symmetry (g1=2.025, g2=2.060, g3=2.155). These results are compatible with a Cu(II) ion in square-pyramidal coordination with N2S2 as basal ligands. Single-crystal EPR experiment performed on [Cu(ClO4)(L1)](ClO4) allowed determining the eigenvalues of the molecular g tensor associated with the copper site, as well as the two possible orientations for the tensor. On the basis of symmetry arguments, an assignment in which the eigenvectors are nearly along the Cu(II)-ligand bonds is chosen.

  7. Escaping the tolerance trap

    International Nuclear Information System (INIS)

    Hammoudeh, S.; Madan, V.

    1994-01-01

    In order to examine the implications of the weakening of OPEC's responsiveness in adjusting its production levels, this paper explicitly incorporates rigidity in the quantity adjustment mechanism, thereby extending previous research which assumed smooth quantity adjustments. The rigidity is manifested in a tolerance range for the discrepancy between the declared target price and that of the market. This environment gives rise to a 'tolerance trap' which impedes the convergence process and inevitably brings the market to a standstill before its reaches the targeted price and revenue objectives. OPEC's reaction to the standstill has important implications for the achievement of the target-based equilibrium and for the potential collapse of the market price. This paper examines OPEC's policy options in the tolerance trap and reveals that the optional policy in order to break this impasse and move closer to the equilibrium point is gradually to reduce output and not to flood the market. (Author)

  8. Trapped Ion Qubits

    Energy Technology Data Exchange (ETDEWEB)

    Maunz, Peter Lukas Wilhelm

    2017-04-01

    Qubits can be encoded in clock states of trapped ions. These states are well isolated from the environment resulting in long coherence times [1] while enabling efficient high-fidelity qubit interactions mediated by the Coulomb coupled motion of the ions in the trap. Quantum states can be prepared with high fidelity and measured efficiently using fluorescence detection. State preparation and detection with 99.93% fidelity have been realized in multiple systems [1,2]. Single qubit gates have been demonstrated below rigorous fault-tolerance thresholds [1,3]. Two qubit gates have been realized with more than 99.9% fidelity [4,5]. Quantum algorithms have been demonstrated on systems of 5 to 15 qubits [6–8].

  9. The n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside: Syntheses, crystal structure, physical properties and stability constants of their complexes with Cu(II), Ni(II) and VO(II)

    Science.gov (United States)

    Barabaś, Anna; Madura, Izabela D.; Marek, Paulina H.; Dąbrowska, Aleksandra M.

    2017-11-01

    The structure, conformation and configuration of the n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside (BAra-nPr) were determined by 1H NMR, 13C NMR, and IR spectroscopy, as well as by optical rotation. The crystal structure was confirmed by single-crystal X-ray diffraction studies at room temperature. The compound crystallizes in P21 space group symmetry of the monoclinic system. The molecule has a 4C1 chair conformation with azide group in the equatorial position both in a solution as well as in the crystal. The spatial arrangement of azide group is compared to other previously determined azidosugars. The hydrogen bonds between the hydroxyl group of sugar molecules lead to a ribbon structure observed also for the ethyl homolog. The packing of ribbons is dependent on the alkyl substituent length and with the elongation changes from pseudohexagonal to lamellar. Acidity constants for the n-propyl 3-azido-2,3-dideoxy-β-D-arabino-hexopyranoside (BAra-nPr) in an aqueous solution were evaluated by the spectrophotometric and potentiometric titrations methods. Title compound exhibit blue absorption with the maximum wavelengths in the range of 266 nm and 306 nm. Based on these measurements we showed equilibria existing in a particular solution and a distribution of species which have formed during the titration. We also investigated interactions between Cu(II), Ni(II) and VO(II) and title compound (as ligand L) during complexometric titration. On these bases we identified that in [CuII-BAra-nPr]2+ the ratio of the ligand L to metal ion M(II) was 3:1, while in [NiII-BAra-nPr]2+ and [VOII-BAra-nPr]2+ complexes 2:1 ratios were found. The cumulative stability constants (as log β) occurring in an aqueous solution for the complexes of BAra-nPr with Cu(II), Ni(II) and VO(IV) were 14.57; 11.71 and 4.20, respectively.

  10. Progress Towards a Practical Multicell Positron Trap

    Science.gov (United States)

    Danielson, J. R.

    2013-10-01

    The physics and technology of positron confinement is central to a range of applications at the forefront of antimatter science. Progress in this area has been driven by the development of a suite of novel non-neutral plasma techniques whereby up to 4 ×109 positrons have now been trapped and stored. However the next generation of experiments will require orders of magnitude more positrons. This talk describes techniques to increase storage capacity to >=1012 using a novel multi-cell trap architecture. Plasmas will be stored in separate Penning-Malmberg traps (``cells'') arranged in parallel off the magnetic axis to maximize use of the magnetic field volume while minimizing the required confinement voltages. Experiments with electrons in a test structure will be described to explore the basic physics and technology of the multicell concept and to set the design of a 21-cell trap for 1012 positrons. Over 50% of a trapped plasma has been injected into an off-axis cell, and hour-long confinement of 2 ×108 particles has been achieved using rotating electric fields. Experiments are under way to identify the limits of the injection process and demonstrate confinement >1010 particles in a single off-axis cell using kilovolt confinement potentials. In collaboration with N. C. Hurst, C. J. Baker, and C. M. Surko. This work is supported by U.S. DTRA and the U.S. DOE/NSF plasma partnership.

  11. Sediment Trapping in Estuaries

    Science.gov (United States)

    Burchard, Hans; Schuttelaars, Henk M.; Ralston, David K.

    2018-01-01

    Estuarine turbidity maxima (ETMs) are generated by a large suite of hydrodynamic and sediment dynamic processes, leading to longitudinal convergence of cross-sectionally integrated and tidally averaged transport of cohesive and noncohesive suspended particulate matter (SPM). The relative importance of these processes for SPM trapping varies substantially among estuaries depending on topography, fluvial and tidal forcing, and SPM composition. The high-frequency dynamics of ETMs are constrained by interactions with the low-frequency dynamics of the bottom pool of easily erodible sediments. Here, we use a transport decomposition to present processes that lead to convergent SPM transport, and review trapping mechanisms that lead to ETMs at the landward limit of the salt intrusion, in the freshwater zone, at topographic transitions, and by lateral processes within the cross section. We use model simulations of example estuaries to demonstrate the complex concurrence of ETM formation mechanisms. We also discuss how changes in SPM trapping mechanisms, often caused by direct human interference, can lead to the generation of hyperturbid estuaries.

  12. Immobilized Cu (II)—Amino Acid Complexes as Prospective Highly Efficient Catalytic Materials: Synthesis, Structural Characterization and Catalytic Activities

    Science.gov (United States)

    Pálinkó, István; Ordasi, Adrien; Kiss, János T.; Labádi, Imre

    2008-11-01

    In this work the covalent anchoring of N-or C-protected Cu(II)—L-tyrosine complexes onto a swellable resin or surface-modified silica gel is described. Experimental conditions (solvents, the availability of ligands) of the synthesis were varied; the structures (by IR spectroscopy) and the superoxide dismutase activities of the anchored complexes were studied.

  13. Diiodo{N,N´-bis(2,3,4-trimethoxybenzaldehyde)-ethylenediimine}mercury(II): synthesis and crystal structure

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Fejfarová, Karla; Dušek, Michal

    2013-01-01

    Roč. 39, č. 1 (2013), s. 68-71 ISSN 1070-3284 Institutional support: RVO:68378271 Keywords : mercury (II) * Schiff base * single crystal * structure analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.629, year: 2013

  14. Geometric and structural-functional transformation of the heart in patients with hypertension stage II with smoking status

    Directory of Open Access Journals (Sweden)

    V. V. Syvolap

    2014-02-01

    Full Text Available Peculiarities of structure-geometric and functional state of the myocardium in patients with hypertension stage II depending on smoking status are still need to be studied. Smoking in this group of patients is associated with a greater degree of the left atrium dilatation, left ventricular hypertrophy, diastolic tension, as well as violations of the process of diastolic pressure.

  15. Two new layer structures of zinc(II) or strontium(II) diphosphonates based on N,N-dimethylaminomethane-1,1-diphosphonate ligand

    Science.gov (United States)

    Sun, Yu-Hui; Du, Zi-Yi; Zhou, Zhong-Gao; Zhang, Shi-Yong; Xu, Guo-Hai; Xie, Yong-Rong

    2011-05-01

    Hydrothermal reactions of Zn 2+ or Sr 2+ ion with N,N-dimethylaminomethane-1,1-diphosphonic acid (H 4L) afforded two new layered metal diphosphonates, namely, [Zn 2(H 2L) 2]·2H 2O ( 1) and [Sr 3(H 2L) 2(H 3L) 2(H 2O) 2]·2H 2O ( 2). The layer structure in 1 features a square-grid unit with Zn1O 6 octahedra acting as nodes, which tetradentately traps one Zn2 ion inside it. On the other hand, the layer architecture of 2 exhibits an unusual corner-sharing Sr 3O 17 tri-polyhedra unit; and such trimer unit is edge-shared with two neighboring trimers, which further chelate a third trimer to form a square-grid ring with two aqua molecules residing in it. The diphosphonate ligand in the two compounds manifests diversified coordination modes accompanying with a cooperative coordination effect of its two closely linked phosphonate moieties.

  16. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kessentini, A., E-mail: kessentiniabir@gmail.com [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Belhouchet, M. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Suñol, J.J. [Departamento De Fisica, Universita de Girona, Compus Montilivi, Girona 17071 (Spain); Abid, Y. [Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Mhiri, T. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia)

    2014-05-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R{sub 1}=0.029 and wR{sub 2}=0.080. The crystal lattice is composed of discrete [CuCl{sub 4}]{sup 2−} tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl{sub 4} anions. - Highlights: • A new hybrid compound (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm.

  17. Structural oxidation state studies of the manganese cluster in the oxygen evolving complex of photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Wenchuan [Univ. of California, Berkeley, CA (United States)

    1994-11-01

    X-ray absorption spectroscopy (XAS) was performed on Photosystem II (PSII)-enriched membranes prepared from spinach to explore: (1) the correlation between structure and magnetic spin state of the Mn cluster in the oxygen evolving complex (OEC) in the S2 state; and (2) the oxidation state changes of the Mn cluster in the flash-induced S-states. The structure of the Mn cluster in the S2 state with the g~4 electron paramagnetic resonance (EPR) signal (S2-g4 state) was compared with that in the S2 state with multiline signal (S2-MLS state) and the S1 state. The S2-g4 state has a higher XAS inflection point energy than that of the S1 state, indicating the oxidation of Mn in the advance from the S1 to the S2-g4 state. Differences in the edge shape and in the extended X-ray absorption fine structure (EXAFS) show that the structure of the Mn cluster in the S2-g4 state is different from that in the S2-MLS or the S1 state. In the S2-g4 state, the second shell of backscatterers from the Mn absorber contains two Mn-Mn distances of 2.73 Å and 2.85 Å. Very little distance disorder exists in the second shell of the S1 or S2-MLS states. The third shell of the S2-g4 state at about 3.3 Å also contains increased heterogeneity relative to that of the S2-MLS or the S1 state. Various S-states were prepared at room-temperature by saturating, single-turnover flashes. The flash-dependent oscillation in the amplitude of the MLS was used to characterize the S-state composition and to construct "pure" S-state Mn K-edge spectra. The edge position shifts to higher energy by 1.8 eV upon the S1 → S2 transition.

  18. Responses of coffee berry borer, Hypothenemus hampei (Ferrari)(Coleoptera: Scolytidae), to vertical distribution of methanol: ethanol traps.

    Science.gov (United States)

    Uemura-Lima, Daliana H; Ventura, Maurício U; Mikami, Adriana Y; Silva, Flávia C Da; Morales, Lauro

    2010-01-01

    Captures of the coffee berry borer (CBB) Hypothenemus hampei (Ferrari) were assessed in traps in the field. IAPAR designed traps [plastic bottles (2 L) lured with methanol:ethanol (1:1) in a vessel] were placed either at 0.5, 1.0 and 1.5m high from the ground or simultaneously tested in the 2004 fructification season. Traps placed at the three heights trapped 5.5 times more CBB than the others, mostly at the traps placed at 0.5 m (75%). Treatments using the IAPAR designed trap placed at 1.2 m high; IAPAR trap with a white plastic plate above (IAPAR modified I) at 1.2 m high; IAPAR at 0.5 m high and two additional vessels at 1.0 and 1.5m high (IAPAR modified II) and T-163 trap [three red plastic cups (300 ml) and a red plastic plate as a cover] lured with M:E (1:1) at 1.2m height were compared in the vegetative (2005) and fructification (2006) periods. IAPAR modified II (dispenser vessels placed at 0.5, 1.0 and 1.5 m) trapped more beetles than the remaining types (2.72 times more beetles than IAPAR design); and IAPAR modified I traps trapped more beetles than T 163 and IAPAR traps in the vegetative period. In the reproductive period, IAPAR modified II trapped less beetles than IAPAR and IAPAR modified I. In 2007 vegetative season, IAPAR modified II trap were compared with IAPAR trap and trapped 2.8 times more beetles. The positive responses to a vertical distribution of the volatile attractants in the vegetative period of the planting allow the development of more efficient trapping systems for CBB.

  19. Precise and low-cost monitoring of plum curculio (Coleoptera: Curculionidae) pest activity in pyramid traps with cameras.

    Science.gov (United States)

    Selby, R D; Gage, S H; Whalon, M E

    2014-04-01

    Incorporating camera systems into insect traps potentially benefits insect phenology modeling, nonlethal insect monitoring, and research into the automated identification of traps counts. Cameras originally for monitoring mammals were instead adapted to monitor the entrance to pyramid traps designed to capture the plum curculio, Conotrachelus nenuphar (Herbst) (Coleoptera: Curculionidae). Using released curculios, two new trap designs (v.I and v.II) were field-tested alongside conventional pyramid traps at one site in autumn 2010 and at four sites in autumn 2012. The traps were evaluated on the basis of battery power, ease-of-maintenance, adaptability, required-user-skills, cost (including labor), and accuracy-of-results. The v.II design fully surpassed expectations, except that some trapped curculios were not photographed. In 2012, 13 of the 24 traps recorded every curculio entering the traps during the 18-d study period, and in traps where some curculios were not photographed, over 90% of the omissions could be explained by component failure or external interference with the motion sensor. Significantly more curculios entered the camera traps between 1800 and 0000 hours. When compared with conventional pyramid traps, the v.I traps collected a similar number of curculios. Two observed but not significant trends were that the v.I traps collected twice as many plum curculios as the v.II traps, while at the same time the v.II traps collected more than twice as many photos per plum curculio as the v.I traps. The research demonstrates that low-cost, precise monitoring of field insect populations is feasible without requiring extensive technical expertise.

  20. Copper(ii) mixed-ligand polypyridyl complexes with doxycycline - structures and biological evaluation.

    Science.gov (United States)

    Abosede, Olufunso O; Vyas, Nilima A; Singh, Sushma B; Kumbhar, Avinash S; Kate, Anup; Kumbhar, Anupa A; Khan, Ayesha; Erxleben, Andrea; Smith, Peter; de Kock, Carmen; Hoffmann, Frank; Obaleye, Joshua A

    2016-02-21

    Mixed-ligand Cu(ii) complexes of the type [Cu(doxycycline)(L)(H2O)2](NO3)2, where doxycycline = [4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide] and L = 2,2'-bipyridine (bpy, 1), 1,10-phenanthroline (phen, 2), dipyrido[3,2-d:2',3'-f]quinoxaline (dpq, 3) and dipyrido[3,2-a:2',3'-c]phenazine (dppz, 4) have been synthesised and characterised by structural, analytical, and spectral methods. The single-crystal X-ray structures of 1 and 2 exhibited two different geometries, distorted square-pyramidal and octahedral respectively as well as different coordination modes of doxycycline. Complexes 2-4 exhibit prominent plasmid DNA cleavage at significantly low concentrations probably by an oxidative mechanism. Matrix Metalloproteinase (MMP-2) inhibition studies revealed that all complexes inhibit MMP-2 similar to doxycycline which is a well-known MMP inhibitor with 3 being the most potent. IC50 values of doxycycline and 1-4 against MCF-7 (human breast cancer) and HeLa cell lines were almost equal in which 3 showed the highest efficiency (IC50 = 0.46 ± 0.05 μM), being consistent with its increased MMP inhibition potency. The antimalarial activities of these complexes against the chloroquine-sensitive Plasmodium falciparum NF54 and chloroquine-resistant Plasmodium falciparum Dd2 strains reveal that complex 3 exhibited a higher activity than artesunate drug against the chloroquine-resistant Dd2 strain.

  1. Neutron scattering studies of domain structures in type-II superconductor niobium

    Energy Technology Data Exchange (ETDEWEB)

    Reimann, Tommy; Schulz, Michael [Heinz Maier-Leibnitz Zentrum (MLZ), TU Muenchen, Garching (Germany); Physikdepartment E21, TU Muenchen, Garching (Germany); Muehlbauer, Sebastian [Heinz Maier-Leibnitz Zentrum (MLZ), TU Muenchen, Garching (Germany); Gruenzweig, Christian [Paul-Scherrer-Institut, Villigen (Switzerland); Boeni, Peter [Physikdepartment E21, TU Muenchen, Garching (Germany)

    2014-07-01

    In the intermediate mixed state (IMS) of a type II superconductor (SC), the sample splits up into Meissner domains and Shubnikov domains which carry the vortex lattice (VL). A detailed investigation of these domain patterns offers the possibility to study general characteristics of domain nucleation and morphology as well as the physical properties of vortex-vortex and vortex-pinning interactions. In this talk we show that ultra small angle neutron scattering (USANS) can be used for the identification of VL properties. We have studied the VL domain morphology in a Nb single crystal disc that exhibit strong vortex pinning. USANS is sensitive to structures with sizes up to 20 microns and is therefore capable to probe IMS domains which is not possible with the commonly used small angle neutron scattering (SANS). Furthermore, USANS averages over the whole sample and hence probes the bulk of the material in contrast to magneto optical methods. Our investigation on the IMS of Nb reveals a preferred domain size with a strong dependence on magnetic field and sample thickness. Surprisingly, the average domain size is nearly independent of the temperature in a field cooled measurement giving some hint on the nature of field expulsion in the IMS of samples with significant pinning.

  2. Measuring sunscreen protection against solar-simulated radiation-induced structural radical damage to skin using ESR/spin trapping: development of an ex vivo test method.

    Science.gov (United States)

    Haywood, Rachel; Volkov, Arsen; Andrady, Carima; Sayer, Robert

    2012-03-01

    The in vitro star system used for sunscreen UVA-testing is not an absolute measure of skin protection being a ratio of the total integrated UVA/UVB absorption. The in vivo persistent-pigment-darkening method requires human volunteers. We investigated the use of the ESR-detectable DMPO protein radical-adduct in solar-simulator-irradiated skin substitutes for sunscreen testing. Sunscreens SPF rated 20+ with UVA protection, reduced this adduct by 40-65% when applied at 2 mg/cm(2). SPF 15 Organic UVA-UVB (BMDBM-OMC) and TiO(2)-UVB filters and a novel UVA-TiO(2) filter reduced it by 21, 31 and 70% respectively. Conventional broad-spectrum sunscreens do not fully protect against protein radical-damage in skin due to possible visible-light contributions to damage or UVA-filter degradation. Anisotropic spectra of DMPO-trapped oxygen-centred radicals, proposed intermediates of lipid-oxidation, were detected in irradiated sunscreen and DMPO. Sunscreen protection might be improved by the consideration of visible-light protection and the design of filters to minimise radical leakage and lipid-oxidation.

  3. Effect of interface and bulk traps on the C-V characterization of a LPCVD-SiNx/AlGaN/GaN metal-insulator-semiconductor structure

    Science.gov (United States)

    Bao, Qilong; Huang, Sen; Wang, Xinhua; Wei, Ke; Zheng, Yingkui; Li, Yankui; Yang, Chengyue; Jiang, Haojie; Li, Junfeng; Hu, Anqi; Yang, Xuelin; Shen, Bo; Liu, Xinyu; Zhao, Chao

    2016-06-01

    Silicon nitride (SiNx) film grown by low-pressure chemical vapor deposition (LPCVD) is utilized as a gate dielectric for AlGaN/GaN metal-insulator-semiconductor high-electron-mobility transistors (MIS-HEMTs). Trap distribution at the gate-dielectric/III-nitrides interface is characterized by a temperature-dependent ac-capacitance technique. The extracted interface state density D it decreases from 2.92 × 1013 to 1.59 × 1012 cm-2 eV-1 as the energy level depth (E C-E T) increases from 0.29 to 0.50 eV, and then levels off to E C-E T = 0.80 eV. Capacitance-mode deep level transient spectroscopy (C-DLTS) and energy band diagram simulations reveal that deep levels with E C-E T > 0. 83 eV are responsible for the dispersion of capacitances at high temperature (>125 °C) and low frequencies (<1 kHz). A high-resolution transmission electron microscope (TEM) reveals that re-oxidation of the RCA-treated AlGaN barrier surface may be responsible for the relatively high density of shallow states at the LPCVD-SiNx/III-nitride interface.

  4. Structure determination of enalapril maleate form II from high-resolution X-ray powder diffraction data.

    Science.gov (United States)

    Kiang, Y-H; Huq, Ashfia; Stephens, Peter W; Xu, Wei

    2003-09-01

    The crystal structure of polymorphic Form II of enalapril maleate, a potent angiotensin-converting enzyme inhibitor, was determined from high-resolution X-ray diffraction data using the direct space method. Enalapril maleate Form II crystallizes in space group P2(1)2(1)2(1), Z = 4, with unit cell parameters a = 33.9898(3) A, b = 11.2109(1) A, c = 6.64195(7) A, and V = 2530.96(5) A(3). By treating the molecules as rigid bodies and using the bond lengths and angles obtained from the X-ray single crystal structures of Form I, which were solved almost 20 years ago, the total degrees of freedom of enalapril maleate were reduced from 25 to 12. This reduction in total degrees of freedom allowed the simulated annealing to complete within a reasonable computation time. In the crystal structure of Form II, the crystal packing, hydrogen-bonding pattern, and conformation of enalapril maleate resemble those in the structure of Form I. The crystal packing and conformation of enalapril maleate in the two polymorphic forms may explain the similarity of the thermal properties, (13)C nuclear magnetic resonance, Fourier transform infrared, and Raman spectra of Forms I and II. In both structures, the conformations of the main peptide chains, which are considered responsible for binding the active angiotensin-converting enzyme sites, remain largely unchanged. Lattice energy calculation showed that Form II is slightly more stable than Form I by 3.5 kcal/mole. Copyright 2003 Wiley-Liss, Inc. and the American Pharmacists Association

  5. Synthesis and Characterization of Cu(II), Co(II) and Ni(II) Complexes of Trithiocyanuric Acid: The Structure of {N,N'-Bis(3-Aminopropyl)-1,3-Propanediamine}-(Trithiocyanurato)Nickel(II)

    Czech Academy of Sciences Publication Activity Database

    Kopel, P.; Trávníček, Zdeněk; Kvítek, L.; Černošek, Z.; Wrzeszcz, G.; Marek, J.

    2003-01-01

    Roč. 56, č. 1 (2003), s. 1-11 ISSN 0095-8972 R&D Projects: GA ČR GA203/00/0152; GA AV ČR IBS5038351 Institutional research plan: CEZ:AV0Z5038910 Keywords : Copper(II) * cobalt(II) and nickel(II) complexes * Trithiocyanuric acid Subject RIV: CE - Biochemistry Impact factor: 0.841, year: 2003

  6. Four unprecedented cobalt(II) and cadmium(II) metal-organic frameworks based on a rigid tricarboxylate ligand: Synthesis, crystal structures, magnetic and fluorescence properties

    Science.gov (United States)

    Liu, Yaru; Liu, Lan; Zhang, Xiao; Wu, Jie

    2018-03-01

    A Co(II) MOF {[Co3(L)2(H2O)4](DMF)2}n (1) and three Cd(II) MOFs [Cd3(L)2(H2O)7]n (2), [Cd3(L)2(H2O)11]n (3) and [Cd3(L)2(DMF)2(H2O)]n (4) are synthesized based on the promising multifunctional tricarboxylate ligand 6-(3, 5-dicarboxyl phenyl) nicotinic acid (H3L). 1 exhibits a 3D framework with 1D channels which contains opposite-handedness helical chains based on the trinuclear Co(II) clusters. 2-4 are obtained depend on different reaction conditions. 2 displays a 3D framework, which is composed of two kinds of 2D layers linked with each other. 3 shows a rare tongue-and-groove-type bilayer structure. And 4 is an interesting 3D framework containing infinite 1D inorganic Cdsbnd Osbnd Cd chains. In these MOFs, the H3L ligand shows the versatile coordination modes and strong coordination ability. Furthermore, the magnetic and solid-state luminescent properties of the MOFs have been investigated.

  7. Structural characterization of copper(II) binding to α-synuclein: Insights into the bioinorganic chemistry of Parkinson's disease

    Science.gov (United States)

    Rasia, Rodolfo M.; Bertoncini, Carlos W.; Marsh, Derek; Hoyer, Wolfgang; Cherny, Dmitry; Zweckstetter, Markus; Griesinger, Christian; Jovin, Thomas M.; Fernández, Claudio O.

    2005-01-01

    The aggregation of α-synuclein (AS) is characteristic of Parkinson's disease and other neurodegenerative synucleinopathies. We demonstrate here that Cu(II) ions are effective in accelerating AS aggregation at physiologically relevant concentrations without altering the resultant fibrillar structures. By using numerous spectroscopic techniques (absorption, CD, EPR, and NMR), we have located the primary binding for Cu(II) to a specific site in the N terminus, involving His-50 as the anchoring residue and other nitrogen/oxygen donor atoms in a square planar or distorted tetragonal geometry. The carboxylate-rich C terminus, originally thought to drive copper binding, is able to coordinate a second Cu(II) equivalent, albeit with a 300-fold reduced affinity. The NMR analysis of AS–Cu(II) complexes reveals the existence of conformational restrictions in the native state of the protein. The metallobiology of Cu(II) in Parkinson's disease is discussed by a comparative analysis with other Cu(II)-binding proteins involved in neurodegenerative disorders. PMID:15767574

  8. Trapped ghosts: a new class of wormholes

    Energy Technology Data Exchange (ETDEWEB)

    Bronnikov, Kirill A [Center of Gravitation and Fundamental Metrology, VNIIMS, Ozyornaya St. 46, Moscow 119361 (Russian Federation); Sushkov, Sergey V, E-mail: kb20@yandex.r, E-mail: sergey_sushkov@mail.r [Department of General Relativity and Gravitation, Kazan State University, Kremlyovskaya St. 18, Kazan 420008 (Russian Federation)

    2010-05-07

    We construct examples of static, spherically symmetric wormhole solutions in general relativity with a minimally coupled scalar field phi whose kinetic energy is negative in a restricted region of space near the throat (of arbitrary size) and positive far away from it. Thus in such configurations a 'ghost' is trapped in the strong-field region, which may in principle explain why no ghosts are observed under usual conditions. Some properties of general wormhole models with the phi field are revealed: it is shown that (i) trapped-ghost wormholes are only possible with nonzero potentials V(phi); (ii) in wormholes with two asymptotically flat regions, a nontrivial potential V(phi) has an alternate sign and (iii) a wormhole with two asymptotically flat regions which is mirror symmetric with respect to its throat has necessarily a zero Schwarzschild mass at both asymptotics.

  9. Syntheses and Crystal Structures of Mercury(II) and Copper(II) Complexes of an 18-Membered NS{sub 4}-Macrocycle

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Eunji; Lee, Shim Sung [Gyeongsang National University, Jinju (Korea, Republic of)

    2015-01-15

    An 18-membered NS{sub 4}-macrocycle was employed, and its complexation behaviors with hard and soft metal ions were investigated. Reactions of L with mercury(II) nitrate and thiocyanate afforded endocyclic mononuclear complexes [Hg(L)(NO{sub 3}){sub 2}] (1) and [Hg(L)(SCN){sub 2}] (2), respectively, with anion coordinations. In the nitrato complex 1, the mercury(II) center is six-coordinate, being bound to three S donors and one pyridine N atom in L, and the coordination sphere is completed by two monodentate nitrate ions from both sides of the macrocyclic plane adopting a distorted octahedral geometry. The thiocyanato complex 2, which contains two crystallographically independent but almost isostructural complex units is five-coordinate, being bound to NS{sub 2} donors in L and two monodentate thiocyanate ions on the same side of the bound macrocycle unlike 1, adopting a distorted square pyramidal geometry. Reaction of L with CuCl{sub 2} 2H{sub 2}O yielded a dark-green bis(macrocycle) trinuclear complex, [Cu{sub 3}(L){sub 2}Cl{sub 6}] 0.5CH{sub 2}Cl{sub 2} (3), in which two endocyclic monocopper (II) complex units are linked by an exocyclic one Cu and two bridging Cl atoms. In 3, interestingly, the local coordination environments of the three copper(II) atoms are different, with four, five, or six coordination, adopting a distorted square pyramidal, tetrahedral, or octahedral geometry, respectively. From these results, it is found that the ditopic ligand L reacts with both soft and hard metal-ion species to give diverse types of endocyclic complexes whose structures are also dependent on the anions used.

  10. Al2O3 influence on structural, elastic, thermal properties of Yb(3+) doped Ba-La-tellurite glass: evidence of reduction in self-radiation trapping at 1μm emission.

    Science.gov (United States)

    Balaji, S; Biswas, K; Sontakke, A D; Gupta, G; Ghosh, D; Annapurna, K

    2014-12-10

    Ba-La-tellurite glasses doped with Yb(3+) ions have been prepared through melt quenching technique by modifying their composition with the inclusion of varied concentration of Al2O3 to elucidate its effects on glass structural, elastic, thermal properties and Yb(3+) ion NIR luminescence performance. The FTIR spectral analysis indicates Al2O3 addition is promoting the conversion of BOs from NBOs which have been generated during the process of depolymerisation of main glass forming TeO4 units. The elastic properties of the glass revealed an improved rigidity of the glass network on addition of Al2O3. In concurrence to this, differential thermal analysis showed an increase in glass transition temperature with improved thermal stability factor. Also, Yb(3+) fluorescence dynamics demonstrated that, Al2O3 inclusion helps in restraining the detrimental radiation trapping of ∼1μm emission. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Role of adsorbed arsenic and structural aluminum on Fe(II) retention and transformation of ferrihydrite (Invited)

    Science.gov (United States)

    Sharma, R.; Masue-Slowey, Y.; Fendorf, S. E.

    2009-12-01

    Arsenic is a wide-spread toxin contaminating water from both natural (as in the case of South and Southeast Asia) and anthropogenic sources. Its high affinity for soil solids helps to regulate the deleterious impacts of this toxic element on ecosystem and human health. Iron (hydr)oxides are of particular importance in controlling dissolved concentrations of arsenic, making the behavior of these substrates crucial to understanding the transport and ultimate fate of arsenic. Ferrihydrite is one of the most active forms of Fe (hydr)oxides, and aluminum-substituted ferrihydrite is a common form of this phase in soils and sediment. Sorption of Fe(II) catalyzes the transformation of the thermodynamically unstable ferrihydrite to more thermodynamically stable Fe (hydr)oxides. Although the process of ferrihydrite transformation has been extensively studied, the role of structural aluminum and adsorbed arsenic on the Fe(II)-catalyzed transformation of ferrihydrite is unknown. Hence, the objective of this study was to compare how ferrihydrite and aluminum-substituted ferrihydrite differ in their retention of Fe(II) and the resulting transformation rates and products in the presence and absence of arsenic. Sand coated with ferrihydrite and aluminum-ferrihydrite (with and without adsorbed arsenic) was packed into columns and flow of circumneutral groundwater solution containing 0.2 to 4 mM Fe(II) was initiated. Breakthrough of Fe(II) was monitored using the ferrozine colorimetric assay to determine Fe(II) retention in the solid phase. The solid phase was characterized using Fe K-edge X-ray absorption spectroscopy and scanning electron microscopy. Structural aluminum limits Fe(II) sorption, and, as a consequence, the extent of the aluminum-substituted ferrihydrite transformation is much less than that of ferrihydrite. Adsorbed As further decreases Fe(II) retention on aluminum-ferrihydrite. In contrast, Fe(II) retention on ferrihydrite is enhanced in the presence of arsenic due

  12. Electronic traps in OLED transport layers: influence of doping and accelerated aging

    Science.gov (United States)

    Steiger, Juergen; Karg, Siegfried; von Seggern, Heinz

    2001-02-01

    The methods of thermally stimulated currents (TSC) and thermally stimulated luminescence (TSL) were employed to reveal the trap structure of the most prominent organic semiconductors materials such as tris-8-(hydroxyquinoline) (Alq3), N-N'-di(1-naphtyl)-N-N'-diphenylbenzidine ((alpha) -NPD), and 4,4',4'-tris-(N-2-naphtyl)-N-phenylamino- triphenylamine (1-Naph-DATA). The energetic trap depths and a lower limit of the trap densities were derived for all investigated materials by means of the initial-rise method and curve fitting techniques. Typical activation energies range between 0.1 and 0.6 eV and trap concentrations differ between 1014 and 1017 cm-3. Most materials exhibit trap levels with a single activation energy, however, in Alq3 a brought distribution of trap depths will be reported. In addition, the polarity of the dominant trap levels was determined by a comparison of TSC spectra from optically and electrically filled traps. Besides the trap detection and characterization the effect of doping and accelerated aging on the trap structure will be shown. TSC and TSL results on rubrene doped Alq3 reveals a characteristic shift in the trap depth indicating new rubrene related trapping site. The effect of aging on the trap structure of organic semiconductors in 'potentially harmful' atmospheres such as oxygen and humidity and their correlation to I-V characteristics will also be reported.

  13. Tetracarboxylate-based Co(II), Ni(II) and Cu(II) three-dimensional coordination polymers: syntheses, structures and magnetic properties.

    Science.gov (United States)

    Su, Shengqun; Guo, Zhiyong; Li, Guanghua; Deng, Ruiping; Song, Shuyan; Qin, Chao; Pan, Chengling; Guo, Huadong; Cao, Feng; Wang, Song; Zhang, Hongjie

    2010-10-14

    Methylenediisophthalic acid (H(4)MDIP), as semi-rigid 'V'-shaped carboxylate ligands, react with CoO, NiO and Cu(NO(3))(2)·3H(2)O to give three novel coordination polymers [H(3)O](2)[Co(3)(MDIP)(2)]·2DMF (1), [Ni(2)(HMDIP)(μ(2)-OH)(H(2)O)(3)(DMF)]·4H(2)O·DMF (2) and [Cu(3)(MDIP)(μ(2)-OH)(2)(H(2)O)(4)]·6.5H(2)O (3) (DMF = N,N'-dimethylformamide). All compounds have been characterized by thermogravimetric analysis, IR spectroscopy, elemental and single-crystal X-ray diffraction analyses. Complex 1 is an unusual open anionic framework that is defined as the metal-organic replica of fluorite. Both 2 and 3 features a 3D open framework with one-dimensional elliptical channels and R- and L-helical chains, and their resulting frameworks can be rationalized as crb and pts topology respectively. An interesting feature of complex 3 is the presence of the linear Cu(3) units that is formed by carboxylate and μ(2)-hydroxyl groups linking three Cu(II) metal centers. Magnetic investigations indicate that ferromagnetic couplings are dominant in the three compounds.

  14. Structural elucidation of the polysaccharide moiety of a glycopeptide (GLPCW-II) from Ganoderma lucidum fruiting bodies.

    Science.gov (United States)

    Ye, LiBin; Zhang, JingSong; Ye, XiJun; Tang, QingJiu; Liu, YanFang; Gong, ChunYu; Du, XiuJui; Pan, YingJie

    2008-03-17

    A water-soluble glycopeptide (GLPCW-II) was isolated from the fruiting bodies of Ganoderma lucidum by DEAE-Sepharose Fast-Flow and Sephacryl S-300 High Resolution Chromatography. The glycopeptide had a molecular weight of 1.2x10(4)Da (determined by HPLC), and consisted of approximately 90% carbohydrate and approximately 8% protein as determined using the phenol-sulfuric acid method and the BCA protein assay reagent kit, respectively. The polysaccharide moiety was composed mainly of D-Glc, L-Fuc, and D-Gal in the ratio of 1.00:1.09:4.09. To facilitate structure-activity studies, the structure of the GLPCW-II polysaccharide moiety was elucidated using 1H and 13C NMR spectroscopy including COSY, TOCSY, HMBC, HSQC, and ROESY, combined with GC-MS of methylated derivatives, and shown to consist of repeating units with the following structure: [Formula: see text].

  15. Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach

    International Nuclear Information System (INIS)

    Hofer, Thomas S.; Rode, Bernd M.; Randolf, Bernhard R.

    2005-01-01

    Structural properties of the hydrated Ba(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be 9.3, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Ba(II) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion-ligand motions as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes and rate constants were also analyzed and the ligand exchange rate constant for the first shell was determined as k = 5.3 x 10 10 s -1

  16. Performance improvement of charge trap flash memory by using a composition-modulated high-k trapping layer

    International Nuclear Information System (INIS)

    Tang Zhen-Jie; Li Rong; Yin Jiang

    2013-01-01

    A composition-modulated (HfO 2 ) x (Al 2 O3) 1−x charge trapping layer is proposed for charge trap flash memory by controlling the Al atom content to form a peak and valley shaped band gap. It is found that the memory device using the composition-modulated (HfO 2 ) x (Al 2 O 3 ) 1−x as the charge trapping layer exhibits a larger memory window of 11.5 V, improves data retention even at high temperature, and enhances the program/erase speed. Improvements of the memory characteristics are attributed to the special band-gap structure resulting from the composition-modulated trapping layer. Therefore, the composition-modulated charge trapping layer may be useful in future nonvolatile flash memory device application. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  17. Synthesis, crystal structures, molecular docking and urease inhibition studies of Ni(II) and Cu(II) Schiff base complexes

    Science.gov (United States)

    Sangeeta, S.; Ahmad, K.; Noorussabah, N.; Bharti, S.; Mishra, M. K.; Sharma, S. R.; Choudhary, M.

    2018-03-01

    [Ni(L)2] 1 and [Cu(L)2] 2 [HL = 2-((E)-(2-methoxyphenylimino)methyl)-4,6-dichlorophenol] Schiff base complexes have been successfully synthesized and were characterized by FT-IR, UV-Vis, fluorescence spectroscopy and thermogravimetric analysis. The crystal structures of the two complexes were determined through X-ray crystallography. Its inhibitory activity against Helicobacter pylori urease was evaluated in vitro and showed strong inhibitory activity against H. pylori urease compared with acetohydroxamic acid (IC50 = 42.12 μmolL-1), which is a positive reference. A docking analysis using the AutoDock 4.0 program could explain the inhibitory activity of the complex against urease.

  18. Palladium(II)-Stabilized Pyridine-2-Diazotates: Synthesis, Structural Characterization, and Cytotoxicity Studies.

    Science.gov (United States)

    Tskhovrebov, Alexander G; Vasileva, Anna A; Goddard, Richard; Riedel, Tina; Dyson, Paul J; Mikhaylov, Vladimir N; Serebryanskaya, Tatiyana V; Sorokoumov, Viktor N; Haukka, Matti

    2018-02-05

    Well-defined diazotates are scarce. Here we report the synthesis of unprecedented homoleptic palladium(II) diazotate complexes. The palladium(II)-mediated nitrosylation of 2-aminopyridines with NaNO 2 results in the formation of metal-stabilized diazotates, which were found to be cytotoxic to human ovarian cancer cells.

  19. Functional and structural analysis of photosystem II core complexes from spinach with high oxygen evolution capacity

    NARCIS (Netherlands)

    Haag, Elisabeth; Irrgang, Klaus-D.; Boekema, Egbert J.; Renger, Gernot

    1990-01-01

    Oxygen-evolving photo system II core complexes were prepared from spinach by solubilizing photosystem II membrane fragments with dodecyl-β-D-maltoside. The core complexes consist of the intrinsic 47-kDa, 43-kDa, D1 and D2 polypeptides, the two subunits of cytochrome b559 and the extrinsic 33-kDa

  20. Coordination-organometallic hybrid materials based on the trinuclear M(II)-Ru(II) (M=Ni and Zn) complexes: Synthesis, structural characterization, luminescence and electrochemical properties

    Science.gov (United States)

    Pawal, S. B.; Lolage, S. R.; Chavan, S. S.

    2018-02-01

    A new series of trinuclear complexes of the type Ni[R-C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (1a-c) and Zn[Rsbnd C6H4Ndbnd CH(O)C6H3Ctbnd CRu(dppe)2Cl]2 (2a-c) have been prepared from the reaction of trans-[RuCl(dppe)2Ctbnd Csbnd C6H3(OH)(CHO)] (1) with aniline, 4-nitroaniline and 4-methoxyaniline (R1-3) in presence of nickel acetate and zinc acetate in CH2Cl2/MeOH (1:1) mixture. The structural properties of the complexes have been characterized by elemental analyses and spectroscopic techniques viz. FTIR, UV-Visible, 1H NMR and 31P NMR spectral studies. The crystal structure and morphology of the hybrid complexes was investigated with the help of X-ray powder diffraction (XRPD), Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM). The thermal properties of 1a-c and 2a-c were studied by thermogravimetric (TG) analysis. The electrochemical behaviour of the complexes reveals that all complexes displayed a quasireversible redox behaviour corresponding to Ru(II)/Ru(III) and Ni(II)/Ni(III) couples for 1a-c and only Ru(II)/Ru(III) couple for 2a-c. All complexes are emissive in solution at room temperature revealing the influence of substituents and solvent polarity on emission properties of the complexes.

  1. Atlas of fine structures of dynamic spectra of solar type IV-dm and some type II radio bursts

    International Nuclear Information System (INIS)

    Slottje, C.

    1982-01-01

    The author presents an atlas of spectral fine structures of solar radio bursts of types IV and II around 1 m wavelength, as obtained with a multichannel spectrograph at Dwingeloo. The structures form largely a collection of observations of these events during late 1968 through 1974, thus covering almost entirely the declining branch of solar cycle 20. The spectrograph has an extra enhanced contrast output with properties quite different from those of the commonly used swept frequency spectrographs. The corresponding instrumental characteristics and effects are discussed. A classification of fine structures and an analysis of their statistical properties and of those of the pertinent radio events are also given. (Auth.)

  2. Exploring the water-binding pocket of the type II dehydroquinase enzyme in the structure-based design of inhibitors.

    Science.gov (United States)

    Blanco, Beatriz; Sedes, Antía; Peón, Antonio; Otero, José M; van Raaij, Mark J; Thompson, Paul; Hawkins, Alastair R; González-Bello, Concepción

    2014-04-24

    Structural and computational studies to explore the WAT1 binding pocket in the structure-based design of inhibitors against the type II dehydroquinase (DHQ2) enzyme are reported. The crystal structures of DHQ2 from M. tuberculosis in complex with four of the reported compounds are described. The electrostatic interaction observed between the guanidinium group of the essential arginine and the carboxylate group of one of the inhibitors in the reported crystal structures supports the recently suggested role of this arginine as the residue that triggers the release of the product from the active site. The results of the structural and molecular dynamics simulation studies revealed that the inhibitory potency is favored by promoting interactions with WAT1 and the residues located within this pocket and, more importantly, by avoiding situations where the ligands occupy the WAT1 binding pocket. The new insights can be used to advantage in the structure-based design of inhibitors.

  3. The Honey Trap

    DEFF Research Database (Denmark)

    Wagner, Michael

    Michael F. Wagner: The Honey Trap –The democratization of leisure through automobilism The automobile has achieved a central position in modern everyday life as an essential artefact to mobility. This raises the question how automobiles have been mediated for mass consumption? The central thesis...... demonstrates the manner in which automobilism in Denmark was invented, constructed, represented, and appropriated as a leisure culture after 1900 through a mediation and consumption junction that was initiated and promoted by FDM. This is basically the story of unlimited access to Sunday driving or the daytrip...

  4. Atom trap trace analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O' Connor, T. P.; Young, L.

    2000-05-25

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual {sup 85}Kr and {sup 81}Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10{sup {minus}11} and 10{sup {minus}13}, respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications.

  5. Electronic Structure and Oxidation State Changes in the Mn (4) Ca Cluster of Photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Yano, J.; Pushkar, Y.; Messinger, J.; Bergmann, U.; Glatzel, P.; Yachandra, V.K.; /SLAC

    2012-08-17

    Oxygen-evolving complex (Mn{sub 4}Ca cluster) of Photosystem II cycles through five intermediate states (S{sub i}-states, i = 0-4) before a molecule of dioxygen is released. During the S-state transitions, electrons are extracted from the OEC, either from Mn or alternatively from a Mn ligand. The oxidation state of Mn is widely accepted as Mn{sub 4}(III{sub 2},IV{sub 2}) and Mn{sub 4}(III,IV{sub 3}) for S{sub 1} and S{sub 2} states, while it is still controversial for the S{sub 0} and S{sub 3} states. We used resonant inelastic X-ray scattering (RIXS) to study the electronic structure of Mn{sub 4}Ca complex in the OEC. The RIXS data yield two-dimensional plots that provide a significant advantage by obtaining both K-edge pre-edge and L-edge-like spectra (metal spin state) simultaneously. We have collected data from PSII samples in the each of the S-states and compared them with data from various inorganic Mn complexes. The spectral changes in the Mn 1s2p{sub 3/2} RIXS spectra between the S-states were compared to those of the oxides of Mn and coordination complexes. The results indicate strong covalency for the electronic configuration in the OEC, and we conclude that the electron is transferred from a strongly delocalized orbital, compared to those in Mn oxides or coordination complexes. The magnitude for the S{sub 0} to S{sub 1}, and S{sub 1} to S{sub 2} transitions is twice as large as that during the S{sub 2} to S{sub 3} transition, indicating that the electron for this transition is extracted from a highly delocalized orbital with little change in charge density at the Mn atoms.

  6. Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex

    Science.gov (United States)

    Gilewska, Agnieszka; Masternak, Joanna; Kazimierczuk, Katarzyna; Trynda, Justyna; Wietrzyk, Joanna; Barszcz, Barbara

    2018-03-01

    In order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2‧-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV-Vis and 1H, 13C NMR spectroscopies. X-ray analysis have confirmed that the compound crystallized in the monoclinic group Cc as an inversion twin. The asymmetric unit contains two symmetrically independent cationic complexes [RuCl(L1)(η6-p-cymene)]+ whose charge is balanced by two PF6- counterions. The shape of each cationic coordination polyhedral can be described as a distorted dodecahedron and shows a typical piano-stool geometry. In addition, an analysis of the crystal structure and the Hirshfeld surface analysis were used to detect and visualize important hydrogen bonds and intermolecular interaction. Moreover, the antiproliferative behavior of the obtained complex was assayed against three human cells: MV-4-11, LoVo, MCF-7 and BALB/3T3 - normal mice fibroblast cells. To predict a binding mode, a potential interaction of ruthenium complex with calf thymus DNA (CT-DNA) has been explored using UV absorption and circular dichroism (CD).

  7. α-Calcium calmodulin kinase II modulates the temporal structure of hippocampal bursting patterns.

    Directory of Open Access Journals (Sweden)

    Jeiwon Cho

    Full Text Available The alpha calcium calmodulin kinase II (α-CaMKII is known to play a key role in CA1/CA3 synaptic plasticity, hippocampal place cell stability and spatial learning. Additionally, there is evidence from hippocampal electrophysiological slice studies that this kinase has a role in regulating ion channels that control neuronal excitability. Here, we report in vivo single unit studies, with α-CaMKII mutant mice, in which threonine 305 was replaced with an aspartate (α-CaMKII(T305D mutants, that indicate that this kinase modulates spike patterns in hippocampal pyramidal neurons. Previous studies showed that α-CaMKII(T305D mutants have abnormalities in both hippocampal LTP and hippocampal-dependent learning. We found that besides decreased place cell stability, which could be caused by their LTP impairments, the hippocampal CA1 spike patterns of α-CaMKII(T305D mutants were profoundly abnormal. Although overall firing rate, and overall burst frequency were not significantly altered in these mutants, inter-burst intervals, mean number of intra-burst spikes, ratio of intra-burst spikes to total spikes, and mean intra-burst intervals were significantly altered. In particular, the intra burst intervals of place cells in α-CaMKII(T305D mutants showed higher variability than controls. These results provide in vivo evidence that besides its well-known function in synaptic plasticity, α-CaMKII, and in particular its inhibitory phosphorylation at threonine 305, also have a role in shaping the temporal structure of hippocampal burst patterns. These results suggest that some of the molecular processes involved in acquiring information may also shape the patterns used to encode this information.

  8. Novel copper(II) complexes with hydrazides and heterocyclic bases: Synthesis, structure and biological studies.

    Science.gov (United States)

    Paixão, Drielly A; Marzano, Ivana M; Jaimes, Edgar H L; Pivatto, Marcos; Campos, Débora L; Pavan, Fernando R; Deflon, Victor M; Maia, Pedro Ivo da S; Da Costa Ferreira, Ana M; Uehara, Isadora A; Silva, Marcelo J B; Botelho, Françoise V; Pereira-Maia, Elene C; Guilardi, Silvana; Guerra, Wendell

    2017-07-01

    Five new copper(II) complexes of the type [Cu(NO)(NN)(ClO 4 ) 2 ], in which NO=4-fluorophenoxyacetic acid hydrazide (4-FH) or 4-nitrobenzoic hydrazide (4-NH) and NN=1,10-phenanthroline (phen), 4-4'-dimethoxy-2-2'-bipyridine (dmb) or 2,2-bipyridine (bipy) were synthesized and characterized using various spectroscopic methods. The X-ray structural analysis of one representative compound indicates that the geometry around the copper ion is distorted octahedron, in which the ion is coordinated to hydrazide via the terminal nitrogen and the carbonyl oxygen, and to heterocyclic bases via their two nitrogen atoms. Two perchlorate anions occupy the apical positions, completing the coordination sphere. The cytotoxic activity of compounds was investigated in three tumor cell lines (K562, MDA-MB-231 and MCF-7). Concerning K562 cell line, the complexes with 1,10-phenanthroline exhibit high cytotoxic activity and are more active than carboplatin, free ligands and [Cu(phen) 2 ] 2+ . Considering the cytotoxicity results, further investigations for the compounds [Cu(4-FH)(phen)(ClO 4 ) 2 ] I and [Cu(4-NH)(phen)(ClO 4 ) 2 ]∙H 2 O III were performed. Flow cytometric analysis revealed that these complexes induce apoptotic cell death in MDA-MB-231 cell line and bind to DNA with K values of 4.38×10 4 and 2.62×10 4 , respectively. These compounds were also evaluated against wild type Mycobacterium tuberculosis (ATCC 27294) and exhibited antimycobacterial activity, displayed MIC values lower than those of the corresponding free ligands. Copyright © 2017 Elsevier Inc. All rights reserved.

  9. HEMODYNAMIC AND STRUCTURAL MODIFICATIONS IN CONTINUOUS INFUSION WITH ANGIOTENSIN. II. AN EXPERIMENTAL STUDY

    Directory of Open Access Journals (Sweden)

    Minela Aida Maranduca

    2011-09-01

    Full Text Available The renin-angiotensin-aldosterone system (RAAS is a hormonal system which contributes to the regulation of both arterial pressure and extra cellular fluids volume. The increase of RAAS, especially at angiotensin II (Ang II level, affects the target organs and increases the risk of cardio-vascular issues, by increasing arterial pressure and through the direct effect of Ang II upon the vascular endothelium and the renal and cardiac tissue. Ang II reduces the renal capacity of sodium excretion and initiates a set of events which increase arterial pressure. Increase of arterial pressure is necessary for re-establishing sodium excretion, being realized by the pressure-natriuresis relationship. Arterial hypertension affects the target organs (heart, kidneys and leads to a vicious circle which contributes to maintaining a high arterial pressure. Materials and Method: Male Wistar rats subjected on a normal diet, received either a sham operation (n=9 or continuous angiotensin II (Ang II infusion (300ng/kgc/ min subcutaneously, via mini pumps. Water ingestion and systolic blood pressure were measured for 14 days, after which the animals were sacrificed under anesthesia with ketamin, and the xylasin body weight, water ingestion, heart mass, right and left ventricular mass, right and left kidney mass were measured. Results: After 14 days of Ang II infusion, bodily weight decreased, systolic blood pressure increased, heart and left ventricular mass indexed to body weight were significantly enhanced compared with the sham group, and kidneys mass indexed to body weight was similar in the two groups.

  10. The range of attraction for light traps catching Culicoides biting midges (Diptera: Ceratopogonidae)

    DEFF Research Database (Denmark)

    Kirkeby, Carsten; Græsbøll, Kaare; Stockmarr, Anders

    2013-01-01

    Background Culicoides are vectors of e.g. bluetongue virus and Schmallenberg virus in northern Europe. Light trapping is an important tool for detecting the presence and quantifying the abundance of vectors in the field. Until now, few studies have investigated the range of attraction of light...... traps. Methods Here we test a previously described mathematical model (Model I) and two novel models for the attraction of vectors to light traps (Model II and III). In Model I, Culicoides fly to the nearest trap from within a fixed range of attraction. In Model II Culicoides fly towards areas...... collections obtained from two novel experimental setups in the field where traps were placed in different configurations. Results Results showed that overlapping ranges of attraction of neighboring traps extended the shared range of attraction. Model I did not fit data from any of the experimental setups...

  11. Atomic structure of recombinant thaumatin II reveals flexible conformations in two residues critical for sweetness and three consecutive glycine residues.

    Science.gov (United States)

    Masuda, Tetsuya; Mikami, Bunzo; Tani, Fumito

    2014-11-01

    Thaumatin, an intensely sweet-tasting protein used as a sweetener, elicits a sweet taste at 50 nM. Although two major variants designated thaumatin I and thaumatin II exist in plants, there have been few dedicated thaumatin II structural studies and, to date, data beyond atomic resolution had not been obtained. To identify the detailed structural properties explaining why thaumatin elicits a sweet taste, the structure of recombinant thaumatin II was determined at the resolution of 0.99 Å. Atomic resolution structural analysis with riding hydrogen atoms illustrated the differences in the direction of the side-chains more precisely and the electron density maps of the C-terminal regions were markedly improved. Though it had been suggested that the three consecutive glycine residues (G142-G143-G144) have highly flexible conformations, G143, the central glycine residue was successfully modelled in two conformations for the first time. Furthermore, the side chain r.m.s.d. values for two residues (R67 and R82) critical for sweetness exhibited substantially higher values, suggesting that these residues are highly disordered. These results demonstrated that the flexible conformations in two critical residues favoring their interaction with sweet taste receptors are prominent features of the intensely sweet taste of thaumatin. Copyright © 2014 Elsevier B.V. and Société française de biochimie et biologie Moléculaire (SFBBM). All rights reserved.

  12. Synthesis, structures and magnetic properties of two chiral mixed-valence iron(ii,iii) coordination networks.

    Science.gov (United States)

    Xue, Yun-Shan; Tan, Xu; Zhou, Mengjie; Mei, Hua; Xu, Yan

    2017-12-21

    Two rare chiral mixed-valence iron(ii,iii) coordination networks d-and l-{[Fe II FeO(BTC) 3 (DEF) 3 ]·0.5H 2 O} n (d-1 and l-1) (H 3 BTC = 1,3,5-benzenetricarboxylic acid; DEF = N,N-diethylformamide) have been synthesized without any chiral auxiliary under the solvothermal conditions and structurally characterized by single crystal X-ray crystallography. Structural analysis indicates that these two polymers d-1 and l-1 are enantiomers. The only difference between d-1 and l-1 is that the framework of compound l-1 consists of left-handed double helical chains, while d-1 consists of right-handed double helical chains. Two distinct subunits (SBUs), {(μ 3 -O)Fe(COO) 6 (DEF) 3 } and {Fe II (COO) 6 }, are observed in both structures simultaneously. The integration of two distinct SBUs leads to a trinodal (3,3,6)-connected net with an unusual structural topology. Interestingly, despite the achiral nature of H 3 BTC, the resulting framework exhibits rare chiral helical channels. The experiments show that dodecatungstosilic acid acts as a catalyst which could increase the conversion of the initial reactant. The magnetic studies indicate antiferromagnetic interactions between Fe 3+ ions. Additionally, the luminescence studies revealed that the compound exhibited strong photoluminescence emissions at room temperature with a peak at 457 nm, owing to the strong interactions between organic linkers and metal clusters.

  13. Selectivity of penaeid trap nets used in south eastern Australia

    Directory of Open Access Journals (Sweden)

    Matt K. Broadhurst

    2004-09-01

    Full Text Available Two experiments were done to estimate the selectivity of commercial and modified trap-net configurations in New South Wales (NSW, southeastern Australia. In the first experiment, a commercial trap net made entirely from 25 mm mesh and designed for use in shallow water was alternatively fished with a fine-meshed (9.5 mm netting trap net (used as a control. In the second experiment, two trap-net configurations designed for use in deeper water and comprising the same anterior section (made from 25 mm mesh, but with different bunts made from (i the conventional 25 mm mesh and (ii 31 mm mesh were alternately fished against the control. Both of the conventional trap nets (comprising 25 mm mesh throughout had low amounts of bycatch and similarly selected eastern king Penaeus plebejus, greasyback Metapenaeus bennettae and school prawns Metapenaeus macleayi across narrow selection ranges (< 3.4 mm and at 50% retention lengths (between 18.53 and 21.50 mm that were larger than the average commercially-accepted sizes (15-17 mm CL. Analyses of the selectivities and relative efficiencies of the trap-net configurations comprising the 25 and 31 mm bunts showed no benefit, in terms of maintaining prawn catches and reducing unwanted bycatch, associated with increasing mesh size in these gears. The utility of trap nets for selectively harvesting penaeids is discussed. We conclude that this type of fishing gear appears to have few deleterious impacts.

  14. Red trap colour of the carnivorous plant Drosera rotundifolia does not serve a prey attraction or camouflage function.

    Science.gov (United States)

    Foot, G; Rice, S P; Millett, J

    2014-01-01

    The traps of many carnivorous plants are red in colour. This has been widely hypothesized to serve a prey attraction function; colour has also been hypothesized to function as camouflage, preventing prey avoidance. We tested these two hypotheses in situ for the carnivorous plant Drosera rotundifolia. We conducted three separate studies: (i) prey attraction to artificial traps to isolate the influence of colour; (ii) prey attraction to artificial traps on artificial backgrounds to control the degree of contrast and (iii) observation of prey capture by D. rotundifolia to determine the effects of colour on prey capture. Prey were not attracted to green traps and were deterred from red traps. There was no evidence that camouflaged traps caught more prey. For D. rotundifolia, there was a relationship between trap colour and prey capture. However, trap colour may be confounded with other leaf traits. Thus, we conclude that for D. rotundifolia, red trap colour does not serve a prey attraction or camouflage function.

  15. Biogenic Calcium Carbonate with Hierarchical Organic-Inorganic Composite Structure Enhancing the Removal of Pb(II) from Wastewater.

    Science.gov (United States)

    Zhou, Xueli; Liu, Weizhen; Zhang, Jian; Wu, Can; Ou, Xinwen; Tian, Chen; Lin, Zhang; Dang, Zhi

    2017-10-18

    Calcium carbonate from geological sources (geo-CaCO 3 , e.g., calcite, aragonite) is used extensively in removing heavy metals from wastewater through replacement reaction. However, geo-CaCO 3 has an intrinsically compact crystalline structure that results in low efficiency in pollutant removal and thus its use may produce enormous sludge. In this work, biogenic calcium carbonate (bio-CaCO 3 ) derived from oyster shells was used to remove Pb(II) from wastewater and found to significantly outperform geo-CaCO 3 (calcite). The thermodynamics study revealed that the maximum adsorption capacity of bio-CaCO 3 for Pb(II) was three times that of geo-CaCO 3 , reaching up to 1667 mg/g. The kinetics study disclosed that the dissolution kinetics and the rate of intraparticle diffusion of bio-CaCO 3 were faster than those of geo-CaCO 3 . Extensive mechanism research through X-ray powder diffraction (XRD), scanning electron microscopy (SEM), N 2 adsorption/desorption test and mercury intrusion porosimetry showed that the hierarchical porous organic-inorganic hybrid structure of bio-CaCO 3 expedited the dissolution of CaCO 3 to provide abundant CO 3 2- active sites and facilitated the permeation and diffusion of Pb(II) into the bulk solid phases. In addition, Fourier transform infrared spectroscopy (FTIR) study, X-ray photoelectron spectroscopy (XPS) analysis, and the examination of Pb(II) removal ability of bio-CaCO 3 after calcination indicated that the organic functional groups of bio-CaCO 3 also facilitated the immobilization of Pb(II) into CaCO 3 particles, although the major contribution was from the hierarchical porous structure of bio-CaCO 3 .

  16. Identification of Virulence Factors in Nematode-Trapping Fungi - Insights from Genomics, Transcriptomics and Proteomics

    OpenAIRE

    Andersson, Karl-Magnus

    2013-01-01

    Nematode-trapping fungi are soil-living organisms with the unique ability to capture and infect free-living nematodes. The interest in studying these fungi arises from their potential use as biological control agents for plant- and animal-parasitic nematodes. To enter the parasitic stage, nematode-trapping fungi develop different kinds of trapping structures. In order to understand more about the evolution of parasitism in the nematode-trapping fungi and to identify virulence factors in these...

  17. Development and characterization of type-II semiconductor structures for the tuning region in tunable laser diodes; Entwicklung und Charakterisierung von Typ-II-Heterostrukturen fuer die Abstimmregion in abstimmbaren Laserdioden

    Energy Technology Data Exchange (ETDEWEB)

    Roesel, G.

    2005-04-01

    In this thesis the most important criteria for the design of type-II superlattices for a tuning layer in tunable laser diodes are stated. For the experimental realization and verification of the theoretical results different type-II heterostructures were fabricated and characterized. These structures thereby differ mainly in the reached band discontinuities.

  18. Ultrasonic Additive Manufacturing for Multifunctional Structural Materials with Embedded Capabilities, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — This Phase II development program will utilize a novel new 3D printing process to produce multifunction aluminum parts with integrated health monitoring sensors. In...

  19. Hyperfine interactions and structures of ferrous hydroxide and green rust II in sulfated aqueous media

    International Nuclear Information System (INIS)

    Olowe, A.A.; Genin, J.M.R.; Bauer, P.

    1988-01-01

    A sulfated ferrous hydroxide is obtained by mixing NaOH with melanterite depending on the R = [SO 4 -- ]/[OH - ] ratio and leading by oxidation to the green rust II transient compound. Hyperfine parameters are presented. (orig.)

  20. Space Qualified Non-Destructive Evaluation and Structural Health Monitoring Technology, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Encouraged by Phase I accomplishments, the proposed Phase II program will significantly mature and align the development of a Space Qualified Non-Destructive...

  1. Crystal structures of two platinum(II complexes containing ethyl eugenoxyacetate and 2-aminopyridine

    Directory of Open Access Journals (Sweden)

    Hai Le Thi Hong

    2017-04-01

    Full Text Available In the title complexes, trans-(2-aminopyridine-κNdichlorido{4-ethoxycarbonylmethoxy-3-methoxy-1-[(2,3-η-prop-2-en-1-yl]benzene}platinum(II, [PtCl2(C5H6N2(C14H18O4], (I, and (2-aminopyridine-κNchlorido{5-ethoxycarbonylmethoxy-4-methoxy-1-[(2,3-η-prop-2-en-1-yl]phenyl-κC1}platinum(II, [Pt(C14H17O4Cl(C5H6N2], (II, the central PtII metal atom displays a distorted square-planar coordination, with the PtII atom coordinated by the pyridine N atom, the C=C double bond of the eugenol ligand and two Cl atoms for (I or one Cl atom and a C atom of the phenyl ring for (II. The allyl fragment in (I is disordered, with population parameters 0.614 (14 and 0.386 (14 for the two positions of the central C atom. The least-squares planes through the two aromatic ring systems make a dihedral angle of 51.10 (13° for (I and 78.5 (2° for (II. Intramolecular N—H...O and N—H...π interactions occur in (I. In (I, inversion dimers formed by C—H...Cl interactions are further linked into chains parallel to the b axis by C—H...O hydrogen bonds. Both aromatic rings are involved in π–π interactions, with centroid-to-centroid distances of 3.508 (3 and 3.791 (3 Å. In (II, inversion dimers form chains parallel to the b axis by C—H...O interactions.

  2. Structural, thermal, biological and semiconducting properties of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and VO(IV) complexes of Schiff base derived from resdiacetophenone and S-benzyldithiocarbazate

    International Nuclear Information System (INIS)

    Makode, J.T.; Bhadange, S.G.; Aswar, A.S.

    2003-01-01

    A series of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and VO(IV) complexes with Schiff base derived from resdiacetophenone and S-benzyldithiocarbazate have been synthesized and characterized by elemental analysis, magnetic moment, IR and electronic spectral studies and thermal analysis. The Schiff base functions as a binucleating tridentate chelating agent and coordinates via the deprotonated phenolic oxygen, azomethine nitrogen and thioenolate sulphur atoms to the metal ion favouring the formation of bimetallic complexes. From dynamic TG data, activation energy and other kinetic parameters have been computed using Freeman-Carroll-Wentworth and Coats-Redfern methods. Electrical conductivity of the complexes have also been studied between 313-473 in pellet forms and the complexes are found to exhibit semiconducting behaviour. The antimicrobial activity of the ligand and its complexes have been screened against various microorganisms and all of them found to be moderately active against the organisms. (author)

  3. Synthesis, crystal structures, spectral, thermal and antimicrobial properties of new Zn(II) 5-iodo- and 5-bromosalicylates

    Science.gov (United States)

    Košická, Petra; Győryová, Katarína; Smolko, Lukáš; Gyepes, Róbert; Hudecová, Daniela

    2018-03-01

    Two new analogous zinc(II) complexes containing 5-iodo- and 5-bromosalicylate ligands, respectively, were prepared in single-crystal form and characterized by IR spectroscopy, thermal analysis and elemental analysis. The solid-state structures of prepared complexes were determined by single crystal X-ray crystallography. Both complexes are isostructural and their crystal structures composed of neutral molecules [Zn(5-Xsal)2(H2O)2] (where X = Br, I, sal = salicylato). Central Zn(II) atom is in both complexes coordinated by six oxygen atoms, four of which are from two chelate bonded 5-halosalicylates and remaining two from coordinated water molecules. The found chelate binding mode is in line with the Δ values calculated from IR spectral data. Antimicrobial activity of prepared complexes was studied against selected bacteria, yeast and filamentous fungi. Obtained results indicate that 5-iodosalicylate complex is more antimicrobially active than its 5-bromo substituted analogue.

  4. SMase II, a new sphingomyelinase D from Loxosceles laeta venom gland: molecular cloning, expression, function and structural analysis.

    Science.gov (United States)

    de Santi Ferrara, Guilherme I; Fernandes-Pedrosa, Matheus de F; Junqueira-de-Azevedo, Inácio de L M; Gonçalves-de-Andrade, Rute M; Portaro, Fernanda C V; Manzoni-de-Almeida, Daniel; Murakami, Mário T; Arni, Raghuvir K; van den Berg, Carmen W; Ho, Paulo L; Tambourgi, Denise V

    2009-06-01

    Sphingomyelinase D (SMase D) present in the venoms of Loxosceles spiders is the principal component responsible for local and systemic effects observed in the loxoscelism. By using "expressed sequencing tag", it was possible to identify, in a L. laeta venom gland library, clones containing inserts coding for proteins with similarity to SMase D. One of these clones was expressed and the recombinant protein compared with the previously characterized SMase I from L. laeta, in terms of their biological, biochemical and structural properties. The new recombinant protein, SMase II, possesses all the biological properties ascribed to the whole venom and SMase I. SMase II shares 40% and 77% sequence similarity with SMase I and Lb3, respectively; the latter, a SMase D isoform from L. boneti, catalytically inactive. Molecular modeling and molecular dynamics simulations were employed to understand the structural basis, especially the presence of an additional disulfide bridge, in an attempt to account for the observed differences in SMases D activity.

  5. Synthesis, structural characterization and evaluation of catalytic and antimicrobial properties of new mononuclear Ag(I), Mn(II), Cu(II) and Pt(IV) complexes

    Science.gov (United States)

    Ali, Omyma A. M.; Abd El-Wahab, Zeinab H.; Ismail, Basmh A.

    2017-07-01

    New mononuclear complexes of composition [AgL(H2O)2]NO3·H2O, [MnL2Cl(H2O)]Cl.3½H2O, [CuL2Cl2].½H2O and [PtLCl3(H2O)]Cl·2H2O {where L was 1-(2-furylmethylene)-N-(3-phenylallylidene) methanamine} were synthesized and characterized by different techniques. From the analytical data, the stoichiometry of the complexes were 1:1 for Ag(I) and Pt(IV) complexes and 1:2 (M:L) for Mn(II) and Cu(II) complexes. Conductance data indicated that all complexes are electrolytic in nature while, Cu(II) complex was non-electrolyte. Spectroscopic data suggested that the ligand behaves as a neutral bidentate ligand towards the central metal ion with azomethine nitrogen and furan oxygen atoms as coordination sites. Tetrahedral structure has been proposed for Ag(I) complex, whereas the other complexes possess six coordinated octahedral geometry. TG-DTG study was done to track the thermal behavior of the complexes and the thermodynamic parameters were computed from the thermal data using Coats - Redfern method. The catalytic activity of the metal complexes was evaluated in the decomposition reaction of hydrogen peroxide at 313-333 K temperature range. The data reveal that metal complexes are effective in catalyzing the hydrogen peroxide decomposition and the decomposition percentage increased with temperature. The agar well diffusion technique was used to test the growth inhibition of the ligand and its complexes against different species of bacteria and fungi. The metal complexes are more potent in inhibiting the growth of microorganisms than the ligand and in some cases, the complexes were closed to and more active than the standard species.

  6. Structural myocardial changes in chronic heart failure of II functional class based on overweight and abdominal obesity

    Directory of Open Access Journals (Sweden)

    V. Z. Netyazhenko

    2014-04-01

    Full Text Available Abstract. 153 patients with CHF of II functional class, with normal weight, overweight and abdominal obesity I-III degrees Examined. Studied structural myocardial changes at CHF depending on the degree of excess weight. Structural changes of the heart, the extent and type of myocardial hypertrophy of left ventricle depending on the availability of overweight and obesity were revealed. Actuality. Chronic heart failure (CHF is characterized by a high mortality rate and frequency of hospitalization of patients, a significant decline in their quality of life and significant financial burden. CHF is a medical and social problem that a certain dominant in the near future all over the world, because the average life expectancy of patients with the diagnosis ranges from 1,7 to 7 years and the long-term observation is evidence of the increased risk of death, that 5 year more than four times the initial value. The main etiological factors of occurrence, progression and adverse exit of CHF are age, coronary heart disease (CHD, arterial hypertension, valvular heart disease, diabetes and obesity. In general, structural changes of heart in obesity can be divided into the following main components: left ventricle hypertrophy, changes in the structural composition of cardiac tissue, heart obesity, change of the sizes of the right ventricle and left atrium (PL, valvular heart disease. Research objective: to establish the structural changes of CHF of II functional class depending on the availability of overweight and abdominal type of obesity various degrees. Material and methods: 153 patients with CHF of II functional class were examined. Etiological factors of development CHF were hypertensive disease, chronic forms of CAD and the combination of these pathologies. The diagnosis of CHF installed according to WHO criteria, the European society of cardiology and the Association of cardiologists of Ukraine, and classified according to functional classification of

  7. New fluorescent azo-Schiff base Cu(II) and Zn(II) metal chelates; spectral, structural, electrochemical, photoluminescence and computational studies

    Science.gov (United States)

    Purtas, Fatih; Sayin, Koray; Ceyhan, Gokhan; Kose, Muhammet; Kurtoglu, Mukerrem

    2017-06-01

    A new Schiff base containing azo chromophore group obtained by condensation of 2-hydroxy-4-[(E)-phenyldiazenyl]benzaldehyde with 3,4-dimethylaniline (HL) are used for the syntheses of new copper(II) and zinc(II) chelates, [Cu(L)2], and [Zn(L)2], and characterized by physico-chemical and spectroscopic methods such as 1H and 13C NMR, IR, UV.-Vis. and elemental analyses. The solid state structure of the ligand was characterized by single crystal X-ray diffraction study. X-ray diffraction data was then used to calculate the harmonic oscillator model of aromaticity (HOMA) indexes for the rings so as to investigate of enol-imine and keto-amine tautomeric forms in the solid state. The phenol ring C10-C15 shows a considerable deviation from the aromaticity with HOMA value of 0.837 suggesting the shift towards the keto-amine tautomeric form in the solid state. The analytical data show that the metal to ligand ratio in the chelates was found to be 1:2. Theoretical calculations of the possible isomers of the ligand and two metal complexes are performed by using B3LYP method. Electrochemical and photoluminescence properties of the synthesized azo-Schiff bases were also investigated.

  8. Linear Ion Trap for the Mars Organic Molecule Analyzer

    Science.gov (United States)

    Brinckerhoff, William; Arevalo, Ricardo; Danell, Ryan; van Amerom, Friso; Pinnick, Veronica; Li, Xiang; Hovmand, Lars; Getty, Stephanie; Mahaffy, Paul; Goesmann, Fred; Steininger, Harald

    2014-05-01

    The 2018 ExoMars rover mission includes the Mars Organic Molecule Analyzer (MOMA) investigation. MOMA will examine the chemical composition of samples acquired from depths of up to two meters below the martian surface, where organics may be protected from radiative and oxidative degradation. When combined with the complement of instruments in the rover's Pasteur Payload, MOMA has the potential to reveal the presence of a wide range of organics preserved in a variety of mineralogical environments, and to begin to understand the structural character and potential origin of those compounds. MOMA includes a linear, or 2D, ion trap mass spectrometer (ITMS) that is designed to analyze molecular composition of (i) gas evolved from pyrolyzed powder samples and separated on a gas chromatograph and (ii) ions directly desorbed from solid samples at Mars ambient pressure using a pulsed laser and a fast-valve capillary ion inlet system. This "dual source" approach gives MOMA unprecedented breadth of detection over a wide range of molecular weights and volatilities. Analysis of nonvolatile, higher-molecular weight organics such as carboxylic acids and peptides even in the presence of significant perchlorate concentrations is enabled by the extremely short (~1 ns) pulses of the desorption laser. Use of the ion trap's tandem mass spectrometry mode permits selective focus on key species for isolation and controlled fragmentation, providing structural analysis capabilities. The flight-like engineering test unit (ETU) of the ITMS, now under construction, will be used to verify breadboard performance with high fidelity, while simultaneously supporting the development of analytical scripts and spectral libraries using synthetic and natural Mars analog samples guided by current results from MSL. ETU campaign data will strongly advise the specifics of the calibration applied to the MOMA flight model as well as the science operational procedures during the mission.

  9. Practical aspects of trapped ion mass spectrometry, 5 applications of ion trapping devices

    CERN Document Server

    March, Raymond E

    2009-01-01

    Examines ion/neutral and ion/ion reactions, ion spectroscopy, and the structural characterization of proteins and peptides using quadropole ion trap mass spectrometry, Fourier transform - ion cyclotron resonance (FT-ICR) mass spectrometry, and traveling wave ion mobility mass spectrometry.

  10. Structural and catalytic characterization of a heterovalent Mn(II)Mn(III) complex that mimics purple acid phosphatases.

    Science.gov (United States)

    Smith, Sarah J; Riley, Mark J; Noble, Christopher J; Hanson, Graeme R; Stranger, Robert; Jayaratne, Vidura; Cavigliasso, Germán; Schenk, Gerhard; Gahan, Lawrence R

    2009-11-02

    The binuclear heterovalent manganese model complex [Mn(II)Mn(III)(L1)(OAc)(2)] ClO(4) x H(2)O (H(2)L1 = 2-(((3-((bis(pyridin-2-ylmethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)-methyl)phenol) has been prepared and studied structurally, spectroscopically, and computationally. The magnetic and electronic properties of the complex have been related to its structure. The complex is weakly antiferromagnetically coupled (J approximately -5 cm(-1), H = -2J S(1) x S(2)) and the electron paramagnetic resonance (EPR) and magnetic circular dichroism (MCD) spectra identify the Jahn-Teller distortion of the Mn(III) center as predominantly a tetragonal compression, with a significant rhombic component. Electronic structure calculations using density functional theory have confirmed the conclusions derived from the experimental investigations. In contrast to isostructural M(II)Fe(III) complexes (M = Fe, Mn, Zn, Ni), the Mn(II)Mn(III) system is bifunctional possessing both catalase and hydrolase activities, and only one catalytically relevant pK(a) (= 8.2) is detected. Mechanistic implications are discussed.

  11. Structural analysis and differentiation of reducing and nonreducing neutral model starch oligosaccharides by negative-ion electrospray ionization ion-trap mass spectrometry

    Czech Academy of Sciences Publication Activity Database

    Čmelík, Richard; Chmelík, Josef

    2010-01-01

    Roč. 291, 1-2 (2010), s. 33-40 ISSN 1387-3806 R&D Projects: GA MŠk 2B06037 Institutional research plan: CEZ:AV0Z40310501 Keywords : structural analysis * oligosaccharides * electrospray mass spectrometry Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.009, year: 2010

  12. Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

    Science.gov (United States)

    Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

    2018-05-01

    Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

  13. Segmented trapped vortex cavity

    Science.gov (United States)

    Grammel, Jr., Leonard Paul (Inventor); Pennekamp, David Lance (Inventor); Winslow, Jr., Ralph Henry (Inventor)

    2010-01-01

    An annular trapped vortex cavity assembly segment comprising includes a cavity forward wall, a cavity aft wall, and a cavity radially outer wall there between defining a cavity segment therein. A cavity opening extends between the forward and aft walls at a radially inner end of the assembly segment. Radially spaced apart pluralities of air injection first and second holes extend through the forward and aft walls respectively. The segment may include first and second expansion joint features at distal first and second ends respectively of the segment. The segment may include a forward subcomponent including the cavity forward wall attached to an aft subcomponent including the cavity aft wall. The forward and aft subcomponents include forward and aft portions of the cavity radially outer wall respectively. A ring of the segments may be circumferentially disposed about an axis to form an annular segmented vortex cavity assembly.

  14. Solution structure of human insulin-like growth factor II; recognition sites for receptors and binding proteins.

    OpenAIRE

    Terasawa, H; Kohda, D; Hatanaka, H; Nagata, K; Higashihashi, N; Fujiwara, H; Sakano, K; Inagaki, F

    1994-01-01

    The three-dimensional structure of human insulin-like growth factor II was determined at high resolution in aqueous solution by NMR and simulated annealing based calculations. The structure is quite similar to those of insulin and insulin-like growth factor I, which consists of an alpha-helix followed by a turn and a strand in the B-region and two antiparallel alpha-helices in the A-region. However, the regions of Ala1-Glu6, Pro31-Arg40 and Thr62-Glu67 are not well-defined for lack of distanc...

  15. Synthesis, structure and magnetic properties of cobalt(II) and copper(II) coordination polymers assembled by phthalate and 4-methylimidazole

    International Nuclear Information System (INIS)

    Baca, S.G.; Malinovskii, S.T.; Franz, Patrick; Ambrus, Christina; Stoeckli-Evans, Helen; Gerbeleu, Nicolae; Decurtins, Silvio

    2004-01-01

    New coordination polymers [M(Pht)(4-MeIm) 2 (H 2 O)] n (M=Co (1), Cu (2); Pht 2- =dianion of o-phthalic acid; 4-MeIm=4-methylimidazole) have been synthesized and characterized by IR spectroscopy, X-ray crystallography, thermogravimetric analysis and magnetic measurements. The crystal structures of 1 and 2 are isostructural and consist of [M(4-MeIm) 2 (H 2 O)] building units linked in infinite 1D helical chains by 1,6-bridging phthalate ions which also act as chelating ligands through two O atoms from one carboxylate group in the case of 1. In complex 1, each Co(II) atom adopts a distorted octahedral N 2 O 4 geometry being coordinated by two N atoms from two 4-MeIm, three O atoms of two phthalate residues and one O atom of a water molecule, whereas the square-pyramidal N 2 O 3 coordination of the Cu(II) atom in 2 includes two N atoms of N-containing ligands, two O atoms of two carboxylate groups from different Pht, and a water molecule. An additional strong O-H↑··O hydrogen bond between a carboxylate group of the phthalate ligand and a coordinated water molecule join the 1D helical chains to form a 2D network in both compounds. The thermal dependences of the magnetic susceptibilities of the polymeric helical Co(II) chain compound 1 were simulated within the temperature range 20-300 K as a single ion case, whereas for the Cu(II) compound 2, the simulations between 25 and 300 K, were made for a linear chain using the Bonner-Fisher approximation. Modelling the experimental data of compound 1 with MAGPACK resulted in: g=2.6, vertical bar D vertical bar=62 cm -1 . Calculations using the Bonner-Fisher approximation gave the following result for compound 2: g=2.18, J=-0.4 cm -1

  16. Coligand-directed synthesis of five Co(II)/Ni(II) coordination polymers with a neutral tetradentate ligand: syntheses, crystal structures, and properties.

    Science.gov (United States)

    Qin, Ling; Wang, Zhong-Jie; Wang, Ting; Zheng, He-Gen; Chen, Jin-Xi

    2014-09-07

    The solvothermal reactions of 1,1'-oxybis[3,5-di-4-pyridine]-benzene (L) and transition metal cations (Co and Ni) afford five novel coordination polymers in the presence of flexible bridging ligands (4,4'-H2nba = 4,4'-dicarboxydiphenylamine, H2cam = d-camphoric acid, 4,4'-H2sdb = 4,4'-sulfonyldibenzoic acid, H2chdc = 1,4-trans-cyclohexanedicarboxylic acid), namely {[Co2L2(OH)2(nba)]·2DMF}n (), {[CoL(cam)(H2O)]}n (), {[Co3(L)(4,4'-sdb)3(H2O)]·1.5CH3CN·4H2O}n (), {[Ni3(L)(4,4'-sdb)3(H2O)]·1.5CH3CN·4H2O}n (), and {[Ni2L2(chdc)2(H2O)2]·(H2O)3}n () (DMF = N,N-dimethylformamide). Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectroscopy, and powder X-ray diffraction. Complex reveals a 2-fold interpenetrating three-dimensional (3D) framework with the Schläfli symbol {4·8·10(4)}{4·8·10} topology. Compound crystallizes in the achiral space group with the d-camphorate ligand racemized. Compounds and reveal similar structure with the {3·4(4)·6}{3(2)·4(8)·5(9)·6(9)} topology based on a linear trinuclear building block M3(OOCR)6 (M = Co(ii) or Ni(ii)). Compound is a wavy sheet, where both carboxylate and L ligands act as bidentate ligands. Moreover, UV-Visible absorption spectra of complexes , and the magnetic properties of have been investigated.

  17. A Novel 3D Printer to Support Additive Manufacturing of Gradient Metal Alloy Structures, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Gradient metal alloy structures possess multi-functional properties that conventional monolithic metal counterparts do not have. Such structures can potentially...

  18. Structure and dynamics of hydrated Fe(II) and Fe(III) ions. Quantum mechanical and molecular mechanical simulations

    International Nuclear Information System (INIS)

    Remsungnen, T.

    2002-11-01

    Classical molecular dynamics (MD) and combined em ab initio quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations have been performed to investigate structural, dynamical and energetical properties of Fe(II), and Fe(III) transition metal ions in aqueous solution. In the QM/MM-MD simulations the ion and its first hydration sphere were treated at the Hartree-Fock ab initio quantum mechanical level, while ab initio generated pair plus three-body potentials were employed for the remaining system. For the classical MD simulation the pair plus three-body potential were employed for all ion-water interactions. The coordination number of the first hydration shell is 100 % of 6 in both cases. The number of waters in the second hydration shell obtained from classical simulations are 13.4 and 15.1 for Fe(II) and Fe(III), respectively, while QM/MM-MD gives the values of 12.4 and 13.4 for Fe(II) and Fe(III). The energies of hydration obtained from MD and QM/MM-MD for Fe(II) are 520 and 500 kcal/mol, and for Fe(III) 1160 and 1100 kcal/mol respectively. The mean residence times of water in the second shell obtained from QM/MM-MD are 24 and 48 ps for Fe(II) and Fe(III), respectively. In contrast to the data obtained from classical MD simulation, the QM/MM-MD values are all in good agreement with the experimental data available. These investigations and results clearly indicate that many-body effects are essential for the proper description of all properties of the aqueous solution of both Fe(II) and Fe(III) ions. (author)

  19. Seven new Zn(II)/Cd(II) coordination polymers with 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid: Synthesis, structures and properties

    Science.gov (United States)

    Wang, Xin-Fang; Zhou, Sheng-Bin; Du, Ceng-Ceng; Wang, Duo-Zhi; Jia, Dianzeng

    2017-08-01

    Using a new simi-rigid multitopic ligand 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid (H2L), seven new coordination polymers [Zn3(L)2(μ2-OH)2]n (1), {[Zn2(HL)2(H2O)2]·SiF6}n (2), [Zn(HL)(SCN)]n (3), {[Zn2(HL)2(SO4)]·(4,4‧-bpy)}n (4) [4,4‧-bpy =4,4‧-bipyridine], {[Zn(HL)2]·2H2O}n (5), {[Cd(HL)2]·2H2O}n (6) and [Cd2(HL)2(H2O)2(SO4)]n (7) have been successfully obtained from H2L ligand under solvothermal conditions and structurally characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and IR spectroscopy. In addition, UV-vis diffuse-reflectance spectra demonstrate wide band gaps. Complex 1 features a 3D topological net of {412·63} with the stoichiometry (6-c), contains 1D channels with the accessible solvent volume of 42.1%. 3, 4, 5 and 6 have a 1D chain structure, 5 and 6 further assemble to form 2D sheet and 3D supramolecular frameworks by hydrogen-bonding interactions, respectively. Complexes 2 and 7 possess a 2D layered structure, and the 2D supramolecular network of 2 can be rationalized to be four-connected {44·62} topological sql network with the dinuclear units, while 7 shows a 3-nodal 2D net with a point symbol of {63}. Moreover, the fluorescent emission, fluorescence lifetimes of 1-7 have been investigated and discussed. Interesting enough, complex 1 showed high efficiency for catalyzing the Knoevenagel condensation reaction between 4-substituted aromatic aldehydes and malononitrile as selective heterogeneous catalyst. The CPs combining catalytic and fluorescent properties could further meet the requirement as a multifunctional material. Seven new Zn(II)/Cd(II) coordination polymers with simi-rigid multitopic ligand, [(2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid) (H2L)] have been successfully obtained and structurally characterized by single-crystal X-ray diffraction, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and IR

  20. Injection into electron plasma traps

    International Nuclear Information System (INIS)

    Gorgadze, Vladimir; Pasquini, Thomas A.; Fajans, Joel; Wurtele, Jonathan S.

    2003-01-01

    Computational studies and experimental measurements of plasma injection into a Malmberg-Penning trap reveal that the number of trapped particles can be an order of magnitude higher than predicted by a simple estimates based on a ballistic trapping model. Enhanced trapping is associated with a rich nonlinear dynamics generated by the space-charge forces of the evolving trapped electron density. A particle-in-cell simulation is used to identify the physical mechanisms that lead to the increase in trapped electrons. The simulations initially show strong two-stream interactions between the electrons emitted from the cathode and those reflected off the end plug of the trap. This is followed by virtual cathode oscillations near the injection region. As electrons are trapped, the initially hollow longitudinal phase-space is filled, and the transverse radial density profile evolves so that the plasma potential matches that of the cathode. Simple theoretical arguments are given that describe the different dynamical regimes. Good agreement is found between simulation and theory

  1. Electromagnetic trapping of neutral atoms

    International Nuclear Information System (INIS)

    Metcalf, H.J.

    1986-01-01

    Cooling and trapping of neutral atoms is a new branch of applied physics that has potential for application in many areas. The authors present an introduction to laser cooling and magnetic trapping. Some basic ideas and fundamental limitations are discussed, and the first successful experiments are reviewed. Trapping a neutral object depends on the interaction between an inhomogeneous electromagnetic field and a multiple moment that results in the exchange of kinetic for potential energy. In neutral atom traps, the potential energy must be stored as internal atomic energy, resulting in two immediate and extremely important consequences. First, the atomic energy levels will necessarily shift as the atoms move in the trap, and, second, practical traps for ground state neutral atoms atr necessarily very shallow compared to thermal energy. This small depth also dictates stringent vacuum requirements because a trapped atom cannot survive a single collision with a thermal energy background gas molecule. Neutral trapping, therefore, depends on substantial cooling of a thermal atomic sample and is inextricably connected with the cooling process

  2. Quantum computing with trapped ions

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, R.J.

    1998-01-01

    The significance of quantum computation for cryptography is discussed. Following a brief survey of the requirements for quantum computational hardware, an overview of the ion trap quantum computation project at Los Alamos is presented. The physical limitations to quantum computation with trapped ions are analyzed and an assessment of the computational potential of the technology is made.

  3. Structural and Biochemical Characterization of the Type II Fructose-1,6-bisphosphatase GlpX from Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Brown, G.; Singer, A.; Lunin, V. V.; Proudfoot, M.; Skarina, T.; Flick, R.; Kochinyan, S.; Sanishvili, R.; Joachimiak, A.; Edwards, A. M.; Savchenko, A.; Yakunin, A. F.

    2009-02-06

    Gluconeogenesis is an important metabolic pathway, which produces glucose from noncarbohydrate precursors such as organic acids, fatty acids, amino acids, or glycerol. Fructose-1,6-bisphosphatase, a key enzyme of gluconeogenesis, is found in all organisms, and five different classes of these enzymes have been identified. Here we demonstrate that Escherichia coli has two class II fructose-1,6-bisphosphatases, GlpX and YggF, which show different catalytic properties. We present the first crystal structure of a class II fructose-1,6-bisphosphatase (GlpX) determined in a free state and in the complex with a substrate (fructose 1,6-bisphosphate) or inhibitor (phosphate). The crystal structure of the ligand-free GlpX revealed a compact, globular shape with two {alpha}/{beta}-sandwich domains. The core fold of GlpX is structurally similar to that of Li{sup +}-sensitive phosphatases implying that they have a common evolutionary origin and catalytic mechanism. The structure of the GlpX complex with fructose 1,6-bisphosphate revealed that the active site is located between two domains and accommodates several conserved residues coordinating two metal ions and the substrate. The third metal ion is bound to phosphate 6 of the substrate. Inorganic phosphate strongly inhibited activity of both GlpX and YggF, and the crystal structure of the GlpX complex with phosphate demonstrated that the inhibitor molecule binds to the active site. Alanine replacement mutagenesis of GlpX identified 12 conserved residues important for activity and suggested that Thr{sup 90} is the primary catalytic residue. Our data provide insight into the molecular mechanisms of the substrate specificity and catalysis of GlpX and other class II fructose-1,6-bisphosphatases.

  4. EBR-II Cover Gas Cleanup System upgrade process control system structure

    International Nuclear Information System (INIS)

    Carlson, R.B.; Staffon, J.D.

    1992-01-01

    The Experimental Breeder Reactor II (EBR-II) Cover Gas Cleanup System (CGCS) control system was upgraded in 1991 to improve control and provide a graphical operator interface. The upgrade consisted of a main control computer, a distributed control computer, a front end input/output computer, a main graphics interface terminal, and a remote graphics interface terminal. This paper briefly describes the Cover Gas Cleanup System and the overall control system; describes the main control computer hardware and system software features in more detail; and, then, describes the real-time control tasks, and how they interact with each other, and how they interact with the operator interface task

  5. Structural, MALDI-TOF-MS, magnetic and spectroscopic studies of new dinuclear copper(II), cobalt(II) and zinc(II) complexes containing a biomimicking μ-OH bridge.

    Science.gov (United States)

    Núñez, Cristina; Bastida, Rufina; Macías, Alejandro; Valencia, Laura; Neuman, Nicolás I; Rizzi, Alberto C; Brondino, Carlos D; González, Pablo J; Capelo, José Luis; Lodeiro, Carlos

    2010-12-28

    The Py(2)N(4)S(2) octadentate coordinating ligand afforded dinuclear cobalt, copper and zinc complexes and the corresponding mixed metal compounds. The overall geometry and bonding modes have been deduced on the basis of elemental analysis data, MALDI-TOF-MS, IR, UV-vis and EPR spectroscopies, single-crystal X-Ray diffraction, conductivity and magnetic susceptibility measurements. In the copper and zinc complexes, a μ-hydroxo bridge links the two metal ions. In both cases, the coordination geometry is distorted octahedral. Magnetic and EPR data reveal weakly antiferromagnetic high spin Co(II) ions, compatible with a dinuclear structure. The magnetic characterization of the dinuclear Cu(II) compound indicates a ferromagnetically coupled dimer with weak antiferromagnetic intermolecular interactions. The intra-dimer ferromagnetic behaviour was unexpected for a Cu(II) dimer with such μ-hydroxo bridging topology. We discuss the influence on the magnetic properties of non-covalent interactions between the bridging moiety and the lattice free water molecules.

  6. Structurally Characterized Solvent-Induced Homotrinuclear Cobalt(II N2O2-Donor Bisoxime-Type Complexes

    Directory of Open Access Journals (Sweden)

    Xiu-Yan Dong

    2018-03-01

    Full Text Available Four new solvent-induced Co(II complexes with chemical formulae [{CoL(μ2-OAc(MeOH}2Co] (1, [{CoL(μ2-OAc(EtOH}2Co] (2, [{CoL(μ2-OAc(Py}2Co] (3 and [{CoL(μ2-OAc(DMF}2Co] (4 (H2L = 4-nitro-4′-chloro-2,2′-[(1,3-propylenedioxybis(nitrilomethylidyne]diphenol have been synthesized and characterized by elemental analyses, FT–IR, UV–Vis spectra and single-crystal X-ray diffraction. Each of the prepared complexes, crystallizing in the space groups P–1 (1 and 4, P21/n (2 and P21/c (3, consists of three Co(II atoms, two completely deprotonated (L2− units, two μ2-acetato ligands and two coordinated solvent molecules. Although the four complexes 1–4 were synthesized in different solvents, it is worthwhile that the Co(II atoms in the four complexes 1–4 adopt hexa–coordinated with slightly distorted octahedral coordination geometries, and the ratio of the ligand H2L to Co(II atoms is 2:3. The complexes 2–4 possess a self-assembled infinite 1D, 2D and 1D supramolecular structures via the intermolecular hydrogen bonds, respectively. Magnetic measurement was performed in the complex 3.

  7. Crystal Structure of [Bis(DIMETHYLFORMAMIDE Bis (2,2’-PYRIDYLQUINOLINE Iron (II] Bis-(TETRAPHENYLBORATE

    Directory of Open Access Journals (Sweden)

    Bohari M. Yamin

    2009-11-01

    Full Text Available The goal of this research is to obtain single crystal and structural information of iron(II complex with 2,(2'-pyridylquinoline(pq ligands. The reaction of iron(II salt with 2,(2'-pyridylquinoline ligand and sodiumtetraphenylborate in the molar ratio of 1:3:2 in methanol-N,N-dimethylformamide(dmf solution results in an iron(IIcomplex. The formula of the [Fe(pq2(dmf2](BPh42 complex has been obtained from the iron(II and C, H, N contents.Single crystal of [Fe(pq2(dmf2](BPh42 suitable for X-ray investigation was obtained by evaporation of the complexsolution in N,N-dimethylformamide at room temperature after 24 hours. This compound crystallizes in monoclinicsystem with C2/c space group, a = 27.950(4, b = 14.169(7, c = 17.717(9 Å and b = 105.669(11°. The structureconsist of iron(II is chelated by two pq ligands through the N atoms and two dmf molecules in a six-coordinationenvironment. The charge of the [Fe(pq2(dmf2]2+ cation is balanced by two tetraphenylborate (BPh4- anions.

  8. Structural Definition of Trehalose 6-Monomycolates and Trehalose 6,6'-Dimycolates from the Pathogen Rhodococcus equi by Multiple-Stage Linear Ion-Trap Mass Spectrometry with Electrospray Ionization

    Science.gov (United States)

    Hsu, Fong-Fu; Wohlmann, Jens; Turk, John; Haas, Albert

    2011-12-01

    The cell wall of the pathogenic bacterium Rhodococcus equi ( R. equi) contains abundant trehalose monomycolate (TMM) and trehalose dimycolate (TDM), the glycolipids bearing mycolic acids. Here, we describe multiple-stage (MS n ) linear ion-trap (LIT) mass spectrometric approaches toward structural characterization of TMM and TDM desorbed as [M + Alk]+ (Alk = Na, Li) and as [M + X]- (X = CH3CO2, HCO2) ions by electrospray ionization (ESI). Upon MS n ( n = 2, 3, 4) on the [M + Alk]+ or the [M + X]- adduct ions of TMM and TDM, abundant structurally informative fragment ions are readily available, permitting fast assignment of the length of the meromycolate chain and of the α-branch on the mycolyl residues. In this way, structures of TMM and TDM isolated from pathogenic R. equi strain 103 can be determined. Our results indicate that the major TMM and TDM molecules possess 6, and/or 6'-mycolyl groups that consist of mainly C14 and C16 α-branches with meromycolate branches ranging from C18 to C28, similar to the structures of the unbound mycolic acids found in the cell envelope. Up to 60 isobaric isomers varying in chain length of the α-branch and of the meromycolate backbone were observed for some of the TDM species in the mixture. This mass spectrometric approach provides a direct method that affords identification of various TMM and TDM isomers in a mixture of which the complexity of this lipid class has not been previously reported using other analytical methods.

  9. Synthesis, Crystal Structure, Spectroscopic Properties and Potential Biological Activities of Salicylate‒Neocuproine Ternary Copper(II Complexes

    Directory of Open Access Journals (Sweden)

    Lenka Kucková

    2015-01-01

    Full Text Available Mixed ligand copper(II complexes containing derivatives of salicylic acid and heterocyclic ligands with nitrogen donor atoms have been the subject of various studies and reviews. In this paper, synthesis and characterization of the ternary copper(II complexes of neocuproine (2,9-dimethyl-1,10-phenanthroline, Neo and salicylate ligands (Sal are reported. In addition, the crystal structures of ([Cu(H2O(5-Cl-Sal(Neo] (1, [Cu(μ-Sal(Neo]2 (2, Cu2(μ-5-Cl-Sal(5-Cl-HSal2(Neo2]·EtOH (3 were determined. In order to compare structural and biological properties of the prepared complexes, spectroscopic and biological studies were performed. Results of X-ray diffraction show that prepared complexes form three types of crystal structures in a given system: monomeric, dimeric and dinuclear complex. The preliminary study on the DNA cleavage activity has shown that the complexes under study behave as the chemical nucleases in the presence of added hydrogen peroxide with slight differences in the activity (1 > 2 > 3. The complexes 1 and 2 exhibited nuclease activity itself indicating the interaction of complexes with the DNA. It has been proposed that the enhanced destructive effect of the complexes 1 and 2 on the DNA is a result of two possible mechanisms of action: (i the conversion of closed circular DNA (form I to the nicked DNA (form II caused by the copper complex itself and (ii damage of DNA by Reactive Oxygen Species (ROS—products of the interaction of copper with hydrogen peroxide by means of Fenton reaction (hydroxyl radicals. Thus the biological activity of the prepared Cu(II complexes containing derivatives of salicylic acid and phenanthroline molecules is substantiated by two independent mechanisms. While derivatives of salicylic acids in the coordination sphere of copper complexes are responsible for radical-scavenging activity (predominantly towards superoxide radical anion, the presence of chelating ligand 2,9-dimethyl-1,10-phenanthroline

  10. Electromagnetic trapping of cold atoms

    International Nuclear Information System (INIS)

    Balykin, V.I.; Minogin, V.G.; Letokhov, V.S.

    2000-01-01

    This review describes the methods of trapping cold atoms in electromagnetic fields and in the combined electromagnetic and gravity fields. We discuss first the basic types of the dipole radiation forces used for cooling and trapping atoms in the laser fields. We outline next the fundamentals of the laser cooling of atoms and classify the temperature limits for basic laser cooling processes. The main body of the review is devoted to discussion of atom traps based on the dipole radiation forces, dipole magnetic forces, combined dipole radiation-magnetic forces, and the forces combined of the dipole radiation-magnetic and gravity forces. Physical fundamentals of atom traps operating as waveguides and cavities for cold atoms are also considered. The review ends with the applications of cold and trapped atoms in atomic, molecular and optical physics. (author)

  11. Theory of drift and trapped-electron instabilities

    International Nuclear Information System (INIS)

    Chen, L.; Cheng, C.Z.; Frieman, E.A.

    1978-08-01

    This paper deals with the theoretical investigation of low-frequency drift and trapped-particle instabilities in systems with magnetic shear, by analytic and numerical procedures and by computer simulations. In particular, results are presented for calculations which demonstrate: (1) the stability of both collisionless and dissipative drift eigenmodes at long radial wavelengths (k/sub r/rho/sub i/ less than 1) in a sheared slab (one-dimensional) geometry; (2) the presence and structure of drift and trapped-electron eigenmodes in an axisymmetric toroidal (two-dimensional) geometry; and (3) the nonlinear evolution and resultant anomalous transport from trapped-electron instabilities

  12. Syntheses and solid state structures of zinc (II) complexes with Bi ...

    Indian Academy of Sciences (India)

    BIAO) (1). However, complexes 1b, 2b and 3b were obtained by the treatment of ZnBr2 and neutral ligands ... Zinc(II); iminoacenathenone; penta- and tetra- coordinated; metallacycle; chelating ligands; ..... with a layer of light mineral oil and.

  13. Reinforced soil structures. Volume II, Summary of research and systems information

    Science.gov (United States)

    1989-11-01

    Volume II was essentially prepared as an Appendix of supporting information for Volume I. This volume contains much of the supporting theory and a summary of the research used to verify the design approach contained in Volume I, as well as general in...

  14. Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

    Czech Academy of Sciences Publication Activity Database

    Mirtamizdoust, B.; Roodsari, M.S.; Shaabani, B.; Dušek, Michal; Fejfarová, Karla

    2016-01-01

    Roč. 15, č. 3 (2016), s. 257-266 ISSN 1024-1221 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : mercury (II) iodide * coordination polymer * square planar * tetrahedral geometry * density functional calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.565, year: 2016

  15. Investigating the Theoretical Structure of the DAS-II Core Battery at School Age Using Bayesian Structural Equation Modeling

    Science.gov (United States)

    Dombrowski, Stefan C.; Golay, Philippe; McGill, Ryan J.; Canivez, Gary L.

    2018-01-01

    Bayesian structural equation modeling (BSEM) was used to investigate the latent structure of the Differential Ability Scales-Second Edition core battery using the standardization sample normative data for ages 7-17. Results revealed plausibility of a three-factor model, consistent with publisher theory, expressed as either a higher-order (HO) or a…

  16. Synthesis, Crystal Structure, and Cytotoxic Activity of a Novel Eight-Coordinated Dinuclear Ca(II-Schiff Base Complex

    Directory of Open Access Journals (Sweden)

    Xi-Shi Tai

    2016-09-01

    Full Text Available A novel eight-coordinated dinuclear Ca(II complex, [Ca2(L2(H2O10]·H2O (L = 4-formylbenzene-1,3-disulfonate-3-pyridinecarboxylic hydrazone (1, was synthesized by the reaction of 3-pyridinecarboxylic hydrazide, disodium 4-formylbenzene-1,3-disulfonate, and Ca(ClO42·4H2O in ethanol-water solution (v:v = 3:1 at 50 °C. Complex 1 was characterized by elemental analysis, IR, 1H-NMR, 13C-NMR, and X-ray single crystal diffraction analysis. Dinuclear Ca(II complex 1 belongs to triclinic, space group P-1 with a = 7.186(3 Å, b = 11.978(5 Å, c = 12.263(5 Å, α = 90.318(5°, β = 91.922(5°, γ = 96.797(5°, V = 1047.5(8 Å3, Z = 1, Dc = 1.685 mg·m−3, μ = 0.572 mm−1, F(000 = 552, and final R1 = 0.0308, ωR2 = 0.0770. Dinuclear Ca(II molecules form a 1D chained structure by π–π stacking interaction. The 1D chains form a 3D framework structure by the π–π stacking interaction and hydrogen bonds. The in vitro cytotoxic activity activity of 1 against HL-60 and MLTC-1 was also investigated.

  17. Electronic structural changes of Mn in the oxygen-evolving complex of photosystem II during the catalytic cycle.

    Science.gov (United States)

    Glatzel, Pieter; Schroeder, Henning; Pushkar, Yulia; Boron, Thaddeus; Mukherjee, Shreya; Christou, George; Pecoraro, Vincent L; Messinger, Johannes; Yachandra, Vittal K; Bergmann, Uwe; Yano, Junko

    2013-05-20

    The oxygen-evolving complex (OEC) in photosystem II (PS II) was studied in the S0 through S3 states using 1s2p resonant inelastic X-ray scattering spectroscopy. The spectral changes of the OEC during the S-state transitions are subtle, indicating that the electrons are strongly delocalized throughout the cluster. The result suggests that, in addition to the Mn ions, ligands are also playing an important role in the redox reactions. A series of Mn(IV) coordination complexes were compared, particularly with the PS II S3 state spectrum to understand its oxidation state. We find strong variations of the electronic structure within the series of Mn(IV) model systems. The spectrum of the S3 state best resembles those of the Mn(IV) complexes Mn3(IV)Ca2 and saplnMn2(IV)(OH)2. The current result emphasizes that the assignment of formal oxidation states alone is not sufficient for understanding the detailed electronic structural changes that govern the catalytic reaction in the OEC.

  18. Synthesis, crystal structures and antitumor activities of copper(II) complexes with a 2-acetylpyrazine isonicotinoyl hydrazone ligand

    Science.gov (United States)

    Xu, Jun; Zhou, Tao; Xu, Zhou-Qing; Gu, Xin-Nan; Wu, Wei-Na; Chen, Hong; Wang, Yuan; Jia, Lei; Zhu, Tao-Feng; Chen, Ru-Hua

    2017-01-01

    Five complexes, [Cu(L)2]·4.5H2O (1), [Cu(HL)2](NO3)2·CH3OH (2) {[Cu2(L)2(NO3)(H2O)2]·(NO3)}n (3), [Cu2(HL)2(SO4)2]·2CH3OH (4) and [Cu4(L)4Cl4]·5H2O (5) based on HL (where HL = 2-acetylpyrazine isonicotinoyl hydrazone) have been synthesized and characterized by X-ray diffraction analyses. The counter anion and organic base during the synthesis procedure influence the structures of the complexes efficiently, which generate five complexes as mono-, bi-, tetra-nuclear and one-dimensional structures. The antitumor activities of the complexes 1-5 (except for complex 3 with the poor solubility) against the Patu8988 human pancreatic cancer, ECA109 human esophagus cancer and SGC7901 human gastric cancer cell lines are screened by MTT assay. The results indicate that the chelation of Cu(II) with the ligand is responsible for the observed high cytotoxicity of the copper(II) complexes and the 1:2 copper species 1 and 2 demonstrate lower antitumor activities than that of the 1:1 copper species 4 and 5. In addition, the in vitro apoptosis inducing activity of the copper(II) complex 5 against SGC7901 cell line is determined. And the results show that the complex can bring about apoptosis of the cancerous cells in vitro.

  19. Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes

    Science.gov (United States)

    Seyfi, S.; Alizadeh, R.; Darvish Ganji, M.; Amani, V.

    2018-02-01

    Binuclear palladium(II) complexes with metal-metal (d8-d8) bonding interaction were synthesized by reactions of the 1-methyl-1H-1,2,3,4-tetrazole-5-thiol (Hmtzt) or a mixture of Hmtzt and 1,3-propanediamine (1,3-pda) ligands. Complex [Pd2(μ-mtzt)4]·2CH3CN (1) was synthesized by the reaction of Pd(OAc)2 with Hmtzt dissolved in acetonitrile and complex [Pd2(μ-mtzt)2(mtzt)2(1,3-pda)] (2) was synthesized by reaction of a mixture of Hmtzt and 1,3-propanediamine (dissolved in methanol) with PdCl2 (dissolved in acetonitrile) and were identified through elemental analysis, IR, UV-Vis, 1H NMR, luminescence spectroscopy as well as single-crystal X-ray diffraction method. A single-crystal of complex 1 shows that two Pd(II) centers are linked together by four bridging tetrazole ligands providing a paddle wheel-like arrangement. Also a crystal structure of complex 2 shows that this complex possesses a symmetric structure in which one Pd atom is tetra-coordinated by four sulfur atoms to forms PdS4 and other Pd atom is tetra-coordinated by four nitrogen to forms PdN4 coordination sphere. Density functional theory (DFT) was performed in this study for the Hmtzt ligand and binuclear palladium(II) complexes (1) and (2). The DFT calculation shows PdII-PdII bond lengths of 2.831 and 3.086 Å in complex 1 and 2, respectively which are close to the observed bond lengths of 2.802(11) and 3.0911(17) Å from single-crystal X-ray structure. The optimized geometry of the complexes is shown good agreement by X-ray data. Structural properties and molecular descriptors including bond lengths, bond angles, chemical hardness, dipole moment, HOMO-LUMO energy levels, electron transfer were analyzed. The IR spectroscopy was performed using VEDA4 software and UV-Vis spectra were analyzed using time-dependent density functional theory (TD-DFT) method. The theoretical and experimental data were also compared with each other.

  20. Synthesis, spectral and luminescence study, crystal structure determination and DFT calculation of binuclear palladium(II) complexes.

    Science.gov (United States)

    Seyfi, S; Alizadeh, R; Darvish Ganji, M; Amani, V

    2018-02-05

    Binuclear palladium(II) complexes with metal-metal (d 8 -d 8 ) bonding interaction were synthesized by reactions of the 1-methyl-1H-1,2,3,4-tetrazole-5-thiol (Hmtzt) or a mixture of Hmtzt and 1,3-propanediamine (1,3-pda) ligands. Complex [Pd 2 (μ-mtzt) 4 ]·2CH 3 CN (1) was synthesized by the reaction of Pd(OAc) 2 with Hmtzt dissolved in acetonitrile and complex [Pd 2 (μ-mtzt) 2 (mtzt) 2 (1,3-pda)] (2) was synthesized by reaction of a mixture of Hmtzt and 1,3-propanediamine (dissolved in methanol) with PdCl 2 (dissolved in acetonitrile) and were identified through elemental analysis, IR, UV-Vis, 1 H NMR, luminescence spectroscopy as well as single-crystal X-ray diffraction method. A single-crystal of complex 1 shows that two Pd(II) centers are linked together by four bridging tetrazole ligands providing a paddle wheel-like arrangement. Also a crystal structure of complex 2 shows that this complex possesses a symmetric structure in which one Pd atom is tetra-coordinated by four sulfur atoms to forms PdS 4 and other Pd atom is tetra-coordinated by four nitrogen to forms PdN 4 coordination sphere. Density functional theory (DFT) was performed in this study for the Hmtzt ligand and binuclear palladium(II) complexes (1) and (2). The DFT calculation shows Pd II -Pd II bond lengths of 2.831 and 3.086Å in complex 1 and 2, respectively which are close to the observed bond lengths of 2.802(11) and 3.0911(17)Å from single-crystal X-ray structure. The optimized geometry of the complexes is shown good agreement by X-ray data. Structural properties and molecular descriptors including bond lengths, bond angles, chemical hardness, dipole moment, HOMO-LUMO energy levels, electron transfer were analyzed. The IR spectroscopy was performed using VEDA4 software and UV-Vis spectra were analyzed using time-dependent density functional theory (TD-DFT) method. The theoretical and experimental data were also compared with each other. Copyright © 2017 Elsevier B.V. All rights reserved.