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  1. Crystal structures of [Mn(bdc(Hspar2(H2O0.25]·2H2O containing MnO6+1 capped trigonal prisms and [Cu(Hspar2](bdc·2H2O containing CuO4 squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate

    Directory of Open Access Journals (Sweden)

    Zhe An

    2016-01-01

    Full Text Available The syntheses and crystal structures of 0.25-aqua(benzene-1,4-dicarboxylato-κ2O,O′bis(sparfloxacin-κ2O,O′manganese(II dihydrate, [Mn(C8H4O4(C19H22F2N4O32(H2O0.25]·2H2O or [Mn(bdc(Hspar2(H2O0.25]·2H2O, (I, and bis(sparfloxacin-κ2O,O′copper(II benzene-1,4-dicarboxylate dihydrate, [Cu(C19H22F2N4O32](C8H4O4·2H2O or [Cu(Hspar2](bdc·2H2O, (II, are reported (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate. The Mn2+ ion in (I is coordinated by two O,O′-bidentate Hspar neutral molecules (which exist as zwitterions and an O,O′-bidentate bdc dianion to generate a distorted MnO6 trigonal prism. A very long bond [2.580 (12 Å] from the Mn2+ ion to a 0.25-occupied water molecule projects through a square face of the prism. In (II, the Cu2+ ion lies on a crystallographic inversion centre and a CuO4 square-planar geometry arises from its coordination by two O,O′-bidentate Hspar molecules. The bdc dianion acts as a counter-ion to the cationic complex and does not bond to the metal ion. The Hspar ligands in both (I and (II feature intramolecular N—H...O hydrogen bonds, which close S(6 rings. In the crystals of both (I and (II, the components are linked by N—H...O, O—H...O and C—H...O hydrogen bonds, generating three-dimensional networks.

  2. Structural morphology of gypsum (CaSO 4·2H 2O), brushite (CaHPO 4·2H 2O) and pharmacolite (CaHAsO 4·2H 2O)

    Science.gov (United States)

    Heijnen, W. M. M.; Hartman, P.

    1991-01-01

    A uniform description of the crystal structures of gypsum ( CaSO4·2 H2O), brushite ( CaHPO4·2 H2O) and pharmacolite ( CaHAsO4·2 H2O) is presented. From these structures, a PBC analysis leads to the following F forms: {020}, {011}, {⦶1}11 {120} and {⦶1}22 (for brushite and pharmacolite the counterfaces ( ⦶h⦶k⦶l) are included). Attachment energies of the gypsum F faces have been calculated in an electrostatic point charge model for various charge distributions in the water molecule and in the sulphate ion. The theoretical habits are all platy or tabular {020} with {120}, {011} and {⦶1}11, the latter being smaller than {011}, in disagreement with observation. Arguments are given that {011} can grow in layers {built1}/{2}d 011, and therefore faster, at a supersaturation for which {⦶1}11 cannot grow in half layers, thus removing the discrepancy between theory and experiment. The curious triangular or trapeziumlike habit of brushite has been related to its crystal structure. The polar habit is ascribed to different adsorption of water and cosolutes on opposite faces. The most important forms are {020} with {⦶1}20, 11{⦶1} and {111}, the latter being an S form. Its appearance is ascribed to a habit change.

  3. Recent advances in the chemistry of SmI(2)-H(2)O.

    Science.gov (United States)

    Sautier, Brice; Procter, David J

    2012-01-01

    Recent work from our laboratories has shown SmI(2)-H(2)O to be a versatile, readily-accessible and non-toxic reductant that is more powerful than SmI(2). This review describes the reduction of functional groups that were previously thought to lie beyond the reach of SmI(2) and complexity-generating cyclisations and cyclisation cascades triggered by the reduction of the ester carbonyl group with SmI(2)-H(2)O.

  4. An empirical solvus for CO 2-H 2O-2.6 wt% salt

    Science.gov (United States)

    Hendel, Eva Marie; Hollister, Lincoln S.

    1981-02-01

    The solvus in the system CO 2-H 2O-2.6 wt% NaCl-equivalent was determined by measuring temperature of homogenization in fluid inclusions which contained variable CO 2/H 2O but the same amount of salt dissolved in the aqueous phase at room temperature. The critical point of the solvus is at 340 ± 5° C, at pressures between 1 and 2 kbar; this is about 65°C higher than for the pure CO 2-H 2O system. The solvus is assymetrical, with a steeper H 2O-rich limb and with the critical point at mole fraction of water between 0.65 and 0.8.

  5. Synthesis and Crystal Structure of a Cyano-bridged Bimetallic Complex [La(betaine)2(H2O)6Fe(CN)6]·2H2O

    Institute of Scientific and Technical Information of China (English)

    LIANG Shu-Hui; CHE Yun-Xia; ZHENG Ji-Min

    2005-01-01

    The title complex [La(betaine)2(H2O)6Fe(CN)6](2H2O (betaine = (CH3)3NCH2CO2) has been synthesized and characterized by X-ray single-crystal structure analysis. The crystal crystallizes in monoclinic, space group P21/n with a = 15.793(5), b = 8.927(3), c = 22.257(7) (A), β = 110.147(5)°, C16H38FeLaN8O12, Mr = 729.31, Z = 4, V = 2946.0(15) (A)3, Dc = 1.640 g/m3, μ(MoKα) = 1.988 mm-1, F(000) =1476, R = 0.0388 and wR = 0.0827 for 4237 observed reflections (I > 2σ(I)). The La3+ ion is nine-coordinated by one cyano nitrogen atom and eight oxygen atoms of two betaine and six water molecules. Each complex molecule is connected to form a 3D network structure by some O-H…O and O-H…N hydrogen bonds.

  6. Synthesis and Structure of a Novel Compound [Cu2(EDTA)(Py)2(H2O)2]·2H2O

    Institute of Scientific and Technical Information of China (English)

    TANG Ding-Xing; ZHAO Yun

    2005-01-01

    A novel compound [Cu2(EDTA)(Py)2(H2O)2]·2H2O was synthesized by the reaction of CuSO4(5H2O with H4EDTA in pyridine/water (V/V = 1/4) solvent, and characterized by elemental analysis, IR spectrum and X-ray single-crystal diffraction. It crystallizes in the monoclinic system, space group P21/n with a = 1.26974(6), b = 0.67949(3), c = 1.48548(3) nm, β = 91.454(2)o, V = 1.28122(9) nm3, Z = 2, Dc = 1.673 g/cm3, Mr = 645.56, F(000) = 664, μ(MoKα) = 1.729 mm-1, the final R = 0.0353 and wR = 0.0832 for 1920 observed reflections (I > 2((I)). The compound is a centrosymmetric binuclear molecule with bridged EDTA group. Each Cu(II) atom is linked to two oxygen atoms and one nitrogen atom of EDTA, one oxygen atom of water and one nitrogen atom of pyridine to form a distorted square pyramidal environment. There exist face-to-face π-π stacking interactions between pyridine rings from neighboring molecule with the interplanar distance of 0.3670 nm and hydrogen bonding between EDTA and water molecules.

  7. High purity H2/H2O/Ni/SZ electrodes at 500º C

    DEFF Research Database (Denmark)

    Høgh, Jens Valdemar Thorvald; Hansen, Karin Vels; Norrman, Kion

    2013-01-01

    of stabilized zirconia (SZ) with 10, 13 and 18 mol% yttria and one with 6 mol% scandia plus 4 mol% yttria were studied at open circuit voltage at 400-500 C in mixtures of H2/H2O over 46 days. The polarization resistances (Rp) for all samples increased significantly during the first 10-20 days at 500 C...

  8. Relaxation phenomena in CsCoCl3·2 H2O

    NARCIS (Netherlands)

    Flokstra, J.; Gerritsma, G.J.; Vermeulen, A.J.W.A; Botterman, A.C.

    1973-01-01

    Dynamic susceptibility measurements have been performed on a single crystal of CsCoCl3·2H2O at liquid temperatures by means of a Hartshorn mutual inductance bridge. At the magnetic phase transition a maximum in τabs(H) has been observed. A jump in τabs(T) has been found at the λ-point of liquid heli

  9. Preparation and Molecular Structure of (SCZ)(TNPG)·2H2O

    Institute of Scientific and Technical Information of China (English)

    CHEN Hong-Yan; ZHANG Tong-Lai; ZHANG Jian-Guo

    2005-01-01

    The (SCZ)(TNPG)·2H2O prepared by mixing semicarbazide (SCZ) and trinitrophloroglucinol (TNPG) was characterized by elemental analysis and IR measurement, and its crystal structure was determined by X-ray single-crystal diffraction analysis.The crystal belongs to triclinic,0.93966(19), c = 1.1925(2) nm, α = 67.48(3), β = 77.56(3), γ = 78.93(3)°, V = 0.6908(2) nm3, Z = 2,Dc = 1.789 g/cm3, Mr = 373.23, F(000) = 384, S = 0.999 andt(MoKα) = 0.172 mm-1.The final R and wR are 0.0394 and 0.1057 for 1724 observed reflections with I > 2σ(I).It is concluded that (SCZ)(TNPG) 2H2O is an ionic compound composed of a cation SCZ+, an anion TNPG- and two water molecules.The TNPG anion and SCZ+ cation are bonded together by electrostatic attraction and hydrogen bonds, and the compound structure is stable.The thermal decomposition of (SCZ)(TNPG) 2H2O was studied by using TG-DTG and DSC techniques with a heating rate of 10 ℃/min, showing the compound contains one endothermic process of dehydrating stage and two intensive exothermic decomposition stages.The enthalpy of exothermic decomposition reaction is 452.31 kJ/mol.

  10. Redetermination of [EuCl2(H2O6]Cl

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    Frank Tambornino

    2014-06-01

    Full Text Available The crystal structure of the title compound, hexaaquadichloridoeuropium(III chloride, was redetermined with modern crystallographic methods. In comparison with the previous study [Lepert et al. (1983. Aust. J. Chem. 36, 477–482], it could be shown that the atomic coordinates of some O atoms had been confused and now were corrected. Moreover, it was possible to freely refine the positions of the H atoms and thus to improve the accurracy of the crystal structure. [EuCl2(H2O6]Cl crystallizes with the GdCl3·6H2O structure-type, exhibiting discrete [EuCl2(H2O6]+ cations as the main building blocks. The main blocks are linked with isolated chloride anions via O—H...Cl hydrogen bonds into a three-dimensional framework. The Eu3+ cation is located on a twofold rotation axis and is coordinated in the form of a Cl2O6 square antiprism. One chloride anion coordinates directly to Eu3+, whereas the other chloride anion, situated on a twofold rotation axis, is hydrogen bonded to six octahedrally arranged water molecules.

  11. The application of 2H2O to measure skeletal muscle protein synthesis

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    Fluckey James D

    2010-04-01

    Full Text Available Abstract Skeletal muscle protein synthesis has generally been determined by the precursor:product labeling approach using labeled amino acids (e.g., [13C]leucine or [13C]-, [15N]-, or [2H]phenylalanine as the tracers. Although reliable for determining rates of protein synthesis, this methodological approach requires experiments to be conducted in a controlled environment, and as a result, has limited our understanding of muscle protein renewal under free-living conditions over extended periods of time (i.e., integrative/cumulative assessments. An alternative tracer, 2H2O, has been successfully used to measure rates of muscle protein synthesis in mice, rats, fish and humans. Moreover, perturbations such as feeding and exercise have been included in these measurements without exclusion of common environmental and biological factors. In this review, we discuss the principle behind using 2H2O to measure muscle protein synthesis and highlight recent investigations that have examined the effects of feeding and exercise. The framework provided in this review should assist muscle biologists in designing experiments that advance our understanding of conditions in which anabolism is altered (e.g., exercise, feeding, growth, debilitating and metabolic pathologies.

  12. Modeling Ice Giant Interiors Using Constraints on the H2-H2O Critical Curve

    Science.gov (United States)

    Bailey, E.; Stevenson, D. J.

    2015-12-01

    We present a range of models of Uranus and Neptune, taking into account recent experimental data (Bali, 2013) implying the location of the critical curve of the H2-H2O system at pressures up to 2.6 GPa. The models presented satisfy the observed total mass of each planet and the radius at the observed 1-bar pressure level. We assume the existence of three regions at different depths: an outer adiabatic envelope composed predominately of H2 and He, with a helium mass fraction 0.26, a water-rich layer including varied amounts of rock and hydrogen, and a chemically homogeneous rock core. Using measured rotation rates of Uranus and Neptune, and a density profile obtained for each model using constituent equations of state and the assumption of hydrostatic equilibrium, we calculate the gravitational harmonics J2 and J4 for comparison with observed values as an additional constraint. The H2-H2O critical curve provides information about the nature of the boundary between the outer, hydrogen-rich envelope and underlying water-rich layer. The extrapolated critical curve for hydrogen-water mixtures crosses the adiabat of the outer atmospheric shell in these models at two depths, implying a shallow outer region of limited miscibility, an intermediate region between ~90 and 98 percent of the total planet radius within which hydrogen and water can mix in all proportions, and another, deeper region of limited miscibility at less than ~90 percent of the total planet radius. The pressure and temperature of the gaseous adiabatic shell at the depth of the shallowest extent of the water-rich layer determines whether a gradual compositional transition or an ocean surface boundary may exist at depth in these planets. To satisfy the observed J2, the outer extent of the water-rich layer in these models must be located between approximately 80 and 85 percent of the total planet radius, within the deep region of limited H2-H2O miscibility, implying an ocean surface is possible within the

  13. Optical properties of synthetic crystals of brushite (CaHPO 4·2H 2O)

    Science.gov (United States)

    Lundager Madsen, Hans E.

    2008-02-01

    The principal refractive indices of brushite (CaHPO 4·2H 2O) crystals for sodium light, 589 nm, have been determined by a combination of several methods: microscopic interferometry, retardation measurements with an Ehringhaus 6 λ compensator, and determination of the angle 2 V between optic axes from the measurements of extinction directions using a spindle stage and evaluating the data with the computer program EXCALIBRW. The following values were found: n α=1.54089, n β=1.54620, n γ=1.55191, and 2 V=88.2°. The standard deviations of the three indices lie in the range 7-8×10 -5. The results are regarded valuable in connection with studies of crystal growth kinetics in biological mineralization and related fields.

  14. Magnesium cinnamate complex, [Mg(cinn)2(H2O)2]n; structural, spectroscopic, thermal, biological and pharmacokinetical characteristics

    Science.gov (United States)

    Puszyńska-Tuszkanow, Mariola; Zierkiewicz, Wiktor; Grabowski, Tomasz; Daszkiewicz, Marek; Maciejewska, Gabriela; Adach, Anna; Kucharska-Ziembicka, Katarzyna; Wietrzyk, Joanna; Filip-Psurska, Beata; Cieślak-Golonka, Maria

    2017-04-01

    The composition and structure of the magnesium complex with cinnamic acid, [Mg(cinn)2(H2O)2]n(1), were determined using single crystal X-ray diffraction data, IR, NMR spectroscopies, thermal and mass spectrometry analysis. Magnesium cinnamate complex, like the isostructural cobalt(II) species reported in the literature, appears to belong to the group of coordination polymers forming layered solids with pseudooctahedral coordination around the metal centre and Osbnd Csbnd O bridging units. The vibrational assignments of the experimental spectra of the complex (1) were performed on the basis of the DFT results obtained for the [Mg(cinn)4(H2O)2]2- ion, serving as a model. The complex was found to exhibit a very low cytotoxicity against neoplastic: A549 (lung), MCF-7 (breast), P388 (murine leukemia) and normal BALB3T3 (mouse fibroblasts) cell lines. In silico pharmacokinetical parameter calculations for (1) and seven known magnesium complexes with carboxylic acids: lactic, malic, glutamic, hydroaspartic and aspartic allowed for comparison of their potential bioavailability. Magnesium cinnamate complex appeared to exhibit a superior lipophilic property that suggests an optimal pharmacokinetics profile.

  15. 负电水氨混合团簇[ (NH3)2(H2O)4]-的DFT研究%THE IVESTIGATION OF ELECTRONEGATIVE WATER- AMMONIA MIXED CLUSTER [ ( NH3 )2 ( H2O )4 ]- BY DFT

    Institute of Scientific and Technical Information of China (English)

    朱磊; 胡维军

    2012-01-01

    We conduct the structural optimization and frequency calculation for one added electron cluster [ (NH3)2(H2O)4] - by the theory method of DFT/BLYP and the basis group with the dispersion function. The binding energy,vibration spectrum and dipole moment are calculated, also the binding fashion and the distribution area of electron are analysed. For the sake of contrast,the neutral cluster (NH3)2(H2O)4 by the same method is calculated, and then the relation and difference between negative and neutral clusters are investigated.%采用DFT/BLYP理论方法和添加额外弥散函数的基组6-31(3+)(1+)G**对包含一个额外电子的[(NH3)2(H2O)4]-团簇进行了结构优化和频率分析.计算了[(NH3)2(H2O)4]-的结合能,振动谱和偶极矩,对电子的束缚方式和电子分布区域也进行了分析.为了比较,还用相同方法对中性团簇(NH3)2(H2O)4进行了计算,进而研究了负电与中性团簇的联系与区别.

  16. Equilibrium of hydroxyl complex ions in Pb2+-H2O system

    Institute of Scientific and Technical Information of China (English)

    WANG Yun-yan; CHAI Li-yuan; CHANG Hao; PENG Xiao-yu; SHU Yu-de

    2009-01-01

    The thermodynamics equilibrium principle was used to construct the diagrams for the concentration of complex ions (pc) vs pH, the distribution ratio of lead hydroxyl complex ions (αn) vs pH, and the conditional solubility product of Pb(OH)2 vs pH in the Pb2+-H2O system. The relationship between the equilibrium concentration of each kind of lead hydroxyl complex ions in equilibrium with Pb(OH)2(s) and pH value was shown in the system. The minimum solubility of lead is at the pH value of 10.096-10.997. The distribution ratio of each kind of the lead hydroxyl complex ions is determined as a function of the pH value and the total lead concentration ([Pb]T). The diagram for the conditional solubility product, pKSP vs pH, shows that each kind of lead hydroxyl complex ions existing in the system is dependent upon an optimized pH value at the established concentration of [Pb]T, and that pKSP reaches the minimum at the pH value of 10.3-11.2. The results can provide a theoretical basis for removing lead ions from wastewater by the neutralization and hydrolyzation technology.

  17. The H2O2-H2O Hypothesis: Extremophiles Adapted to Conditions on Mars?

    Science.gov (United States)

    Houtkooper, Joop M.; Schulze-Makuch, Dirk

    2007-08-01

    The discovery of extremophiles on Earth is a sequence of discoveries of life in environments where it had been deemed impossible a few decades ago. The next frontier may be the Martian surface environment: could life have adapted to this harsh environment? What we learned from terrestrial extremophiles is that life adapts to every available niche where energy, liquid water and organic materials are available so that in principle metabolism and propagation are possible. A feasible adaptation mechanism to the Martian surface environment would be the incorporation of a high concentration of hydrogen peroxide in the intracellular fluid of organisms. The H2O2-H2O hypothesis suggests the existence of Martian organisms that have a mixture of H2O2 and H2O instead of salty water as their intracellular liquid (Houtkooper and Schulze-Makuch, 2007). The advantages are that the freezing point is low (the eutectic freezes at 56.5°C) and that the mixture is hygroscopic. This would enable the organisms to scavenge water from the atmosphere or from the adsorbed layers of water molecules on mineral grains, with H2O2 being also a source of oxygen. Moreover, below its freezing point the H2O2-H2O mixture has the tendency to supercool. Hydrogen peroxide is not unknown to biochemistry on Earth. There are organisms for which H2O2 plays a significant role: the bombardier beetle, Brachinus crepitans, produces a 25% H2O2 solution and, when attacked by a predator, mixes it with a fluid containing hydroquinone and a catalyst, which produces an audible steam explosion and noxious fumes. Another example is Acetobacter peroxidans, which uses H2O2 in its metabolism. H2O2 plays various other roles, such as the mediation of physiological responses such as cell proliferation, differentiation, and migration. Moreover, most eukaryotic cells contain an organelle, the peroxisome, which mediates the reactions involving H2O2. Therefore it is feasible that in the course of evolution, water-based organisms

  18. Synthesis and Crystal Structure of the Bioinorganic Complex [Sb(Hedta]·2H2O

    Directory of Open Access Journals (Sweden)

    Di Li

    2014-01-01

    Full Text Available The antimony(III complex [Sb(Hedta]·2H2O was synthesized with ethylenediaminetetraacetic acid (H4edta and antimonous oxide as main raw materials in aqueous solution. The composition and structure of the complex were characterized by elemental analysis, infrared spectra, single crystal X-ray diffraction, X-ray powder diffraction, thermogravimetry, and differential scanning calorimetry. The crystal structure of the antimony(III complex belongs to orthorhombic system, space group Pna2(1, with cell parameters of a=18.4823(18 Å, b=10.9408(12 Å, c=7.3671(5 Å, V=1489.7(2 Å3, Z=4, and Dc=1.993 g cm−3. The Sb(III ion is five-coordinated by two amido N atoms and three carboxyl O atoms from a single Hedta3− ligand, forming a distorted trigonal bipyramid geometry. The thermal decomposition processes of the complex include dehydration, oxidation, and pyrolysis of the ligand, and the last residue is Sb2O3 at the temperature of 570°C.

  19. Refinements in an Mg/MgH2/H2O-Based Hydrogen Generator

    Science.gov (United States)

    Kindler, Andrew; Huang, Yuhong

    2010-01-01

    Some refinements have been conceived for a proposed apparatus that would generate hydrogen (for use in a fuel cell) by means of chemical reactions among magnesium, magnesium hydride, and steam. The refinements lie in tailoring spatial and temporal distributions of steam and liquid water so as to obtain greater overall energy-storage or energy-generation efficiency than would otherwise be possible. A description of the prior art is prerequisite to a meaningful description of the present refinements. The hydrogen-generating apparatus in question is one of two versions of what was called the "advanced hydrogen generator" in "Fuel-Cell Power Systems Incorporating Mg-Based H2 Generators" (NPO-43554), NASA Tech Briefs, Vol. 33, No. 1 (January 2009), page 52. To recapitulate: The apparatus would include a reactor vessel that would be initially charged with magnesium hydride. The apparatus would exploit two reactions: The endothermic decomposition reaction MgH2-->Mg + H2, which occurs at a temperature greater than or equal to 300 C, and The exothermic oxidation reaction MgH2 + H2O MgO + 2H2, which occurs at a temperature greater than or equal to 330 C.

  20. Redetermination of metarossite, CaV5+2O6·2H2O

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    Anaïs Kobsch

    2016-09-01

    Full Text Available The crystal structure of metarossite, ideally CaV2O6·2H2O [chemical name: calcium divanadium(V hexaoxide dihydrate], was first determined using precession photographs, with fixed isotropic displacement parameters and without locating the positions of the H atoms, leading to a reliability factor R = 0.11 [Kelsey & Barnes (1960. Can. Mineral. 6, 448–466]. This communication reports a structure redetermination of this mineral on the basis of single-crystal X-ray diffraction data of a natural sample from the Blue Cap mine, San Juan County, Utah, USA (R1 = 0.036. Our study not only confirms the structural topology reported in the previous study, but also makes possible the refinement of all non-H atoms with anisotropic displacement parameters and all H atoms located. The metarossite structure is characterized by chains of edge-sharing [CaO8] polyhedra parallel to [100] that are themselves connected by chains of alternating [VO5] trigonal bipyramids parallel to [010]. The two H2O molecules are bonded to Ca. Analysis of the displacement parameters show that the [VO5] chains librate around [010]. In addition, we measured the Raman spectrum of metarossite and compared it with IR and Raman data previously reported. Moreover, heating of metarossite led to a loss of water, which results in a transformation to the brannerite-type structure, CaV2O6, implying a possible dehydration pathway for the compounds M2+V2O6·xH2O, with M = Cu, Cd, Mg or Mn, and x = 2 or 4.

  1. Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures.

    Science.gov (United States)

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2011-05-26

    Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

  2. Adsorbed Layers of D2, H2, O2, and 3He on Graphite Studied by Neutron Scattering

    DEFF Research Database (Denmark)

    Nielsen, Mourits; McTague, J. P.; Ellenson, W. D.

    1977-01-01

    The phase diagrams of adsorbed monolayers of D2, H2, O2, and 3He on graphite have been measured by neutron diffraction. H2 and D2-layers have a registered √3 structure at low coverages, and at monolayer completion they have a dense triangular structure, which is incommensurate with the substrate....

  3. Magnetic Properties of a Three-dimensional Supramolecular Complex[Co(hmt)2(SCN)2(H2O)2][Co(SCN)2(H2O)4](H2O)2%三维超分子配合物[Co(hmt)2(SCN)2(H2O)2][Co(SCN)2(H2O)4](H2O)2的磁性质(英文)

    Institute of Scientific and Technical Information of China (English)

    李纲; 李金鹏; 王翠红; 李林科; 侯红卫

    2002-01-01

    Supramolecular complex [Co(hmt)2(SCN)2(H2O)2][Co(SCN)2(H2O)4](H2O)2 (hmt =hexamethylenetetramine) is prepared according to previous literature. The determination of variable-temperature magnetic susceptibilities (5~300 K) shows that the magnetic behavior obeys the Curie-Weiss law over the whole temperature range. In this compound weak antiferromagnetic coupling can be observed.%参照文献制备了三维超分子配合物[Co(hmt)2(SCN)2(H2O)2][Co(SCN)2(H2O)4](H2O)2, 测试了该化合物在5~300 K范围内的变温磁化率.结果表明,其磁行为在测定的温度范围内遵守Curie-Weiss定律, 金属离子之间存在弱的反铁磁偶合.

  4. Production of 34S-labeled gypsum (Ca34SO4.2H2O Produção de gesso (Ca34SO4.2H2O, marcado com 34S

    Directory of Open Access Journals (Sweden)

    Alexssandra Luiza Rodrigues Molina Rossete

    2006-08-01

    Full Text Available Agricultural gypsum (CaSO4.2H2O stands out as an effective source of calcium and sulfur, and to control aluminum saturation in the soil. Labeled as 34S it can elucidate important aspects of the sulfur cycle. Ca34SO4.2H2O was obtained by chemical reaction between Ca(OH2 and H2(34SO4, performed under slow agitation. The acid was produced by ion exchange chromatography using the Dowex 50WX8 cation exchange resin and a Na2(34SO4 eluting solution. After precipitation, the precipitate was separated and dried in a ventilated oven at 60ºC. From 2.2 L H2SO4 0.2 mol L-1 and 33.6 g Ca(OH2, 73.7 ± 0.6 g Ca34SO4.2H2O were produced on average in the tests, representing a mean yield of 94.6 ± 0.8%, with 98% purity. The 34SO2 gas was obtained from Ca34SO4.2H2O in the presence of NaPO3 in a high vacuum line and was used for the isotopic determination of S in an ATLAS-MAT model CH-4 mass spectrometer.O gesso agrícola (CaSO4.2H2O destaca-se como fonte eficiente de cálcio e enxofre e na redução da saturação de alumínio no solo. O 34S como traçador isotópico pode elucidar aspectos importantes no ciclo do enxofre. Para tanto o Ca34SO4.2H2O foi obtido por reação química entre o Ca(OH2 e solução de H2(34SO4, realizada sob agitação lenta. O ácido foi produzido por cromatografia de troca iônica, utilizando resina catiônica Dowex 50WX8 e solução eluente de Na2(34SO4. Após a precipitação foi separado o precipitado e realizada a secagem em estufa ventilada à temperatura de 60ºC. Nos testes, a partir de 2,2 L de H2SO4 0,2 mol L-1 e 33,6 g de Ca(OH2, foram produzidos em média 73,7 ± 0,6 g de Ca34SO4.2H2O representando um rendimento médio de 94,6 ± 0,8%, com pureza de 98%. A partir do Ca34SO4.2H2O na presença de NaPO3, em linha de alto vácuo, obteve-se o gás 34SO2 utilizado para a determinação isotópica do S no espectrômetro de massas ATLAS-MAT modelo CH-4.

  5. Synthesis and the crystal and molecular structure of the silver(I)-germanium(IV) polymeric complex with citrate anions {[Ag2Ge(H Cit)2(H2O)2] • 2H2O} n

    Science.gov (United States)

    Sergienko, V. S.; Martsinko, E. E.; Seifullina, I. I.; Churakov, A. V.; Chebanenko, E. A.

    2016-03-01

    The synthesis and X-ray diffraction study of compound {[Ag2Ge(H Cit)2(H2O)2] • 2H2O} n , where H4 Cit is the citric acid, are performed. In the polymeric structure, the H Cit 3- ligand fulfils the tetradentate chelate-μ4-bridging (3Ag, Ge) function (tridentate with respect to Ge and Ag atoms). The Ge atom is octahedrally coordinated by six O atoms of two H Cit 3-ligands. The coordination polyhedron of the Ag atom is an irregular five-vertex polyhedron [four O atoms of four H Cit 3- ligands and the O(H2O) atom]. An extended system of O-H···O hydrogen bonds connects complex molecules into a supramolecular 3D-framework.

  6. The solubilities of calcite, aragonite and vaterite in CO2-H2O solutions between 0 and 90°C, and an evaluation of the aqueous model for the system CaCO3-CO2-H2O

    Science.gov (United States)

    Plummer, L. Niel; Busenberg, Eurybiades

    1982-01-01

    Calculations based on approximately 350 new measurements (CaT-PCO2) of the solubilities of calcite, aragonite and vaterite in CO2-H2O solutions between 0 and 90°C indicate the following values for the log of the equilibrium constants KC, KA, and KV respectively, for the reaction CaCO3(s) = Ca2+ + CO2−3: 

  7. Hydrothermal Synthesis and Structure of a Mixed-valence Polyoxotungstate Decorated by Copper(I) Coordination Group, [Cu(en)2H2O]2[{Cu(en)2}HPW12O40]·2H2O

    Institute of Scientific and Technical Information of China (English)

    LI Zhen; LIN Bi-Zhou; HAN Guo-Hua; GENG Feng; LIU Pei-De

    2005-01-01

    A complex [Cu(en)2H2O]2[{Cu(en)2}HPW12O40]·2H2O (C12H57Cu3N12O44PW12, Mr = 3501.49) has been synthesized under hydrothermal conditions and its crystal structure was determined by X-ray diffraction.It crystallizes in the orthorhombic system, space group Pbca with a = 21.680(4), b = 20.680(4), c = 26.120(5) (A), V = 11711(4) (A)3, Dc = 3.972 g/cm3, Z = 8, μ(MoKa) = 24.661 mm-1, F(000) = 12440, the final R = 0.0527 and wR = 0.1416 for 11527 observed reflec- tions with I > 2σ(I).The crystal structure is composed of [{Cu(en)2}HPW12O40]2- anions, discrete [Cu(en)2H2O]+ complex cations and crystal water molecules, which are held together into a three- dimensional network through hydrogen-bonding interactions.The anionic [{Cu(en)2}HPW12O40]2- is formed by the mixed valance {HPWVI11WVO40}3- Keggin unit covalently linked by a {Cu(en)2}+ group.

  8. Chemical synthesis and characterization of hydrous tin oxide (SnO2:H2O) thin films

    Indian Academy of Sciences (India)

    S N Pusawale; P R Deshmukh; C D Lokhande

    2011-10-01

    In the present investigation, we report chemical synthesis of hydrous tin oxide (SnO2:H2O) thin films by successive ionic layer adsorption and reaction (SILAR) method at room temperature (∼300 K). The films are characterized for their structural and surface morphological properties. The formation of nanocrystalline SnO2 with porous and agglomerated particle morphology is revealed from X-ray diffraction (XRD) and scanning electron microscopy (SEM) studies, respectively. The Fourier transform infrared spectroscopy (FTIR) study confirmed the formation of Sn–O phase and hydrous nature of the deposited film. Static water contact angle studies showed the hydrophilic nature of SnO2:H2O thin film. Electrical resistivity showed the semiconducting behaviour with room temperature electrical resistivity of 105 cm. The electrochemical properties studied in 0.5 M Na2SO4 electrolyte showed a specific capacitance of 25 F g-1 at 5 mVs-1 scan rate.

  9. Preparation and Study of Thermal Decomposition Mechanism of Zn(Thr)(AcO)2·2H2O

    Institute of Scientific and Technical Information of China (English)

    JIAO,Bao-Juan(焦宝娟); ZHAO,Feng-Qi(赵凤起); MENG,Xiang-Xin(孟祥鑫); HU,Rong-Zu(胡荣祖); GAO,Sheng-Li(高胜利)

    2004-01-01

    The complex of Zn(AcO)2·2H2O and threonine was prepared in the mixture solvent of water-acetone, the cominvestigated by XRD, IR, TG-DTG and DSC methods. The result of TG-DTG shows that the thermal decomposition processes of the complex can be divided into three stages, which were dehydration (Ⅰ), partial decomposition (Ⅱ)pre-exponential factor A was 1.4125 × 1017 s-1, and that of ligand-losting process was nucleation and growth empirical kinetics model equations of the investigated processes were proposed.

  10. Synthesis and Crystal Structure of a New Potassium Yttrium Diphosphate Dihydrate KYP2O7·2H2O

    Institute of Scientific and Technical Information of China (English)

    Férid M. Horchani-Naifer K

    2008-01-01

    The dihydrated potassium yttrium diphosphate, KYP2O7·2H2O, has been synthe-sized for the first time. Single-crystal XRD study has allowed the determination of its structure and correct formula. It crystallizes in the monoclinic system, space group P21/c, with the cell parameters a = 7.7069(3), b = 10.5801(4), c = 10.0204(5) ?, β = 93.24(3)°, V = 815.76(6) ?3, Z = 4, Mr = 337.98, F(000) = 656, Dc = 2.752 g/cm3 and μ = 8.073 mm-1. The single-crystal structure was solved from 1856 unique reflections with the final R = 0.0365 and wR = 0.0772, refined with 119 parameters. The atomic arrangement of KYP2O7·2H2O is built by the P2O7 groups, the YO7 and the KO10 polyhedrons which are connected by corner and edge-sharing to form a three-dimensional framework. Water molecules are directly bonded to the Y and K atoms, and they are located in channels running along the a direction.

  11. Degradation of Pentachlorophenol in Aqueous Solution by the UV/ZrO 2 /H 2 O 2 Photocatalytic Process

    Directory of Open Access Journals (Sweden)

    Mohammad Reza Samarghandi

    2015-12-01

    Full Text Available Pentachlorophenol (PCP, which is one of the resistant phenolic compounds, has been classified in the category of EPA’s priority pollutants due to its high toxicity and carcinogenic potential. Therefore, its removal from water and wastewater is very important. Various methods have been studied for removing the compound, among which advanced oxidation processes (AOPs have attracted much attention because of ease of application and high efficiency. Thus the aim of this study was to investigate the efficiency of the UV/ZrO2/H2O2 process, as an AOP, for PCP removal from aquatic environments. The effects of several parameters such as ultraviolet (UV exposure time, initial PCP concentration, pH, concentration of zirconium dioxide (ZrO2 nanoparticles, and H2O2 concentration were studied. Kinetics of the reaction was also detected. The concentration of the stated materials in the samples was determined using a spectrophotometer at 500 nm. The results showed that the highest efficiency (approximately 100% was reached at optimized conditions of pH 6, contact time of 30 minutes, initial PCP concentration of 20 mg/L, the nanoparticles concentration of 0.1 g/L and H2O2 concentration of 14.7 mM/L. Also, the process followed the first order kinetics reaction. The obtained results illustrated that the UV/ZrO2/H2O2 process has a high ability in removing PCP.

  12. Kinetics of HO2 + HO2 -> H2O2 + O2: Implications for Stratospheric H2O2

    Science.gov (United States)

    Christensen, L. E.; Okumura, M.; Sander, S. P.; Salawitch, R. J.; Toon, G. C.; Sen, B.; Blavier, J.-F.; Jucks, K. W.

    2002-05-01

    The reaction HO2 + HO2 -> H2O2 + O2refid="df01" type="formula">(1) has been studied at 100 Torr and 222 K to 295 K. Experiments employing photolysis of Cl2/CH3OH/O2/N2 and F2/H2/O2/N2 gas mixtures to produce HO2 confirmed that methanol enhanced the observed reaction rate. At 100 Torr, zero methanol, k1 = (8.8 +/- 0.9) 10-13 × exp[(210 +/- 26)/T] cm3 molecule-1 s-1 (2σ uncertainties), which agrees with current recommendations at 295 K but is nearly 2 times slower at 231 K. The general expression for k1, which includes the dependence on bath gas density, is k1 = (1.5 +/- 0.2) × 10-12 × exp[(19 +/- 31)/T] + 1.7 × 10-33 × [M] × exp[1000/T], where the second term is taken from the JPL00-3 recommendation. The revised rate largely accounts for a discrepancy between modeled and measured [H2O2] in the lower to middle stratosphere.

  13. CO2-H2O和CO2-H2O-NaCl体系的相平衡研究进展%Progress in the Study on the Phase Equilibria of the CO2-H2O and CO2-H2O-NaCl Systems

    Institute of Scientific and Technical Information of China (English)

    吉远辉; 吉晓燕; 冯新; 刘畅; 吕玲红; 陆小华

    2007-01-01

    To study the feasibility of CO2 geological sequestration, it is needed to understand the complicated multiple-phase equilibrium and the densities of aqueous solution with CO2 and multi-ions under wide geological conditions (273.15 473.15K, 0-60MPa), which are also essential for designing separation equipments in chemical or oil-related industries.For this purpose, studies on the relevant phase equilibria and densities are reviewed and analyzed and the method to improve or modify the existing model is suggested in order to obtain more reliable predictions in a wide temperature and pressure range.Besides, three different models (the electrolyte non random twoliquid (ELECNRTL), the electrolyte NRTL combining with Helgeson model (ENRTL-HG), Pitzer activity coefficient model combining with Helgeson model (PITZ-HG) are used to calculate the vapor-liquid phase equilibrium of CO2-H2O and CO2-H2O-NaCl systems.For CO2-H2O system, the calculation results agree with the experimental data very well at low and medium pressure (0-20MPa), but there are great discrepancies above 20MPa.For the water content at 473.15K, the calculated results agree with the experimental data quite well.For the CO2-H2O-NaCl system, the PITZ-HG model show better results than ELECNRTL and ENRTL-HG models at the NaCI concentration of 0.52mol·L-1.Bur for the NaCl concentration of 3.997mol·L-1,using the ELECNRTL and ENRTL-HG models gives better results than using the PITZ-HG model.It is shown that available experimental data and the thermodynamic calculations can satisfy the needs of the calculation of the sequestration capacity in the temperature and pressure range for disposal of CO2 in deep saline aquifers.More experimental data and more accurate thermodynamic calculations are needed in high temperature and pressure ranges (above 398.15K and 31.5MPa).

  14. One-step Solid-state Synthesis and Characterization of Two Kinds of ZnC2O4·2H2O Hollow Nanostructures

    Institute of Scientific and Technical Information of China (English)

    CAO Ya-Li; LIU Lang; JIA Dian-Zeng; XIN Xin-Quan

    2005-01-01

    Two kinds of zinc oxalate dihydrate (ZnC2O4·2H2O) hollow nanostructures were synthesized successfully by a simple one-step solid-state reaction. ZnC2O4·2H2O hollow nanospheres were obtained via grinding zinc acetate and oxalic acid, while ZnC2O4·2H2O hollow nanochains were generated by the analogous reaction under the presence of a surfactant PEG 400. The as-prepared samples were characterized by XRD, TEM, HRTEM, SEM, IR and TG/DTA.

  15. Synthesis, Characterization and Crystal Structure of a Three-dimensional Coordination Polymer {[Cd(1,5-nds)(Him)2(H2O)]·2H2O}n

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    A novel cadmium(Ⅱ) coordination polymer {[Cd(1,5-nds)(Him)2(H2O)]·2H2O}n (1,5-nds = naphthalene-1,5-disulfonate and Him = imidazole) was synthesized based on the reaction of cadmium oxide and 1,5-naphthalenedisulfonic acid firstly, and then mixed with imidazole in methanol medium. Its structure was characterized by elemental analysis, IR and TGA, respectively. The crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P, with a = 8.5420(10), b = 10.2570(10), c = 13.361(2)(A), α = 100.704 (2), β = 100.195(2), γ = 108.873(3)°, C16H20Cd N4O9S2, Mr = 588.91, V = 1.0524(2) nm3, Dc = 1.858 g/cm3, Z = 2, F(000) = 592, μ= 1.294 mm-1, R = 0.0397 and wR = 0.1007 for 3180 observed reflections (I > 2σ(I)). Structural analysis shows that the cadmiun atom is coordinated with four oxygen atoms from three 1,5-nds and one water molecule together with two nitrogen atoms from two imidazoles, giving a distorted octahedral coordination geometry. The molecules are linked to form a two-dimensional coordination polymer based on bridging ligands of naphthalene-1,5-disulfonate anions, the sheets of which are then interacted via hydrogen bonds, leading to a three-dimensional network structure.

  16. Synthesis and Crystal Structure of [{Cd(hmbdc)(H2O)3}·2H2O]n

    Institute of Scientific and Technical Information of China (English)

    HU Yue-Hua; WANG Yan; WANG Zuo-Wei; LI Yi-Zhi; ZHENG He-Gen

    2007-01-01

    A novel coordination polymer [{Cd(hmbdc)(H2O)3}·2H2O]n (hmbdc=5-hydroxy- isophthalic acid) has been synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c, with a=9.599(3), b=18.699(5), c=7.557(2) (A), β= 108.198(4)°, V=1288.6(6) (A)3, Z=4, Mr=382.60, Dc=1.972 g/cm3, F(000)=760, μ=1.740, the final R=0.0555 and wR=0.0995 for 1732 observed reflections with Ⅰ > 2σ(Ⅰ). The structural analysis shows that the intermolecular hydrogen bonds and π-π interactions result in a three-dimensional supramolecular framework.

  17. Structure and Dynamics of Forsterite-scCO2/H2O Interfaces as a Function of Water Content

    Energy Technology Data Exchange (ETDEWEB)

    Kerisit, Sebastien N.; Weare, John H.; Felmy, Andrew R.

    2012-05-01

    Molecular dynamics (MD) simulations of forsterite surfaces in contact with supercritical carbon dioxide (scCO2) fluids of varying water content were performed to determine the partition of water between the scCO2 fluid and the mineral surface, the nature of CO2 and H2O bonding at the interface, and the regions of the interface that may be conducive to HxCO3(2-x)- formation. Calculations of the free energy of the associative adsorption of water onto the (010) forsterite surface from the scCO2 phase indicated that the formation of a water film up to three-monolayer thick can be exothermic even for water contents below the water saturation concentration of the scCO2 fluid. In MD simulations of scCO2/H2O mixtures in contact with the (010) forsterite surface, H2O was found to readily displace CO2 at the surface and, therefore, CO2 directly contacted the surface only for water coverages below two monolayers. For thicker water films, a two-monolayer hydration layer formed that CO2 could not penetrate. Simulations of the hydroxylated (010) surface and of the (011) surface suggested that this conclusion can be extended to forsterite surfaces with different surface structures and/or compositions. The density, diffusion, and degree of hydration of CO2 as well as the extent of CO2/H2O mixing at the interface were all predicted to depend strongly on the thickness of the water-rich film, i.e., on the water content of the scCO2 fluid.

  18. Structure and dynamics of forsterite-scCO2/H2O interfaces as a function of water content

    Science.gov (United States)

    Kerisit, Sebastien; Weare, John H.; Felmy, Andrew R.

    2012-05-01

    Molecular dynamics (MD) simulations of forsterite surfaces in contact with supercritical carbon dioxide (scCO2) fluids of varying water content were performed to determine the partition of water between the scCO2 fluid and the mineral surface, the nature of CO2 and H2O bonding at the interface, and the regions of the interface that may be conducive to HCO3(2-x)- formation. Calculations of the free energy of the associative adsorption of water onto the (0 1 0) forsterite surface from the scCO2 phase indicated that the formation of a water film up to three-monolayer thick can be exothermic even for water contents below the water saturation concentration of the scCO2 fluid. In MD simulations of scCO2/H2O mixtures in contact with the (0 1 0) forsterite surface, H2O was found to readily displace CO2 at the surface and, therefore, CO2 directly contacted the surface only for water coverages below two monolayers. For thicker water films, a two-monolayer hydration layer formed that CO2 could not penetrate. The MD simulations thus suggest that, in the presence of sufficient water, HCO3(2-x)- formation occurs in the water films and not via direct reaction of CO2 with the forsterite surface. Simulations of the hydroxylated (0 1 0) surface and of the (0 1 1) surface suggested that this conclusion can be extended to forsterite surfaces with different surface structures and/or compositions. The density, diffusion, and degree of hydration of CO2 as well as the extent of CO2/H2O mixing at the interface were all predicted to depend strongly on the thickness of the water-rich film, i.e., on the water content of the scCO2 fluid.

  19. Elucidating Protactinium Hydrolysis: The Relative Stabilities of PaO2(H2O)(+) and PaO(OH)2(+).

    Science.gov (United States)

    Dau, Phuong D; Wilson, Richard E; Gibson, John K

    2015-08-03

    It is demonstrated that the gas-phase oxo-exchange of PaO2(+) with water is substantially faster than that of UO2(+), indicating that the Pa-O bonds are more susceptible to activation and formation of the bis-hydroxide intermediate, PaO(OH)2(+). To elucidate the nature of the water adduct of PaO2(+), hydration of PaO2(+) and UO2(+), as well as collision induced dissociation (CID) and ligand-exchange of the water adducts of PaO2(+) and UO2(+), was studied. The results indicate that, in contrast to UO2(H2O)(+), the protactinium oxo bis-hydroxide isomer, PaO(OH)2(+), is produced as a gas-phase species close in energy to the hydrate isomer, PaO2(H2O)(+). CID behavior similar to that of Th(OH)3(+) supports the assignment as PaO(OH)2(+). The gas-phase results are consistent with the spontaneous hydrolysis of PaO2(+) in aqueous solution, this in contrast to later AnO2(+) (An = U, Np, Pu), which forms stable hydrates in both solution and gas phase. In view of the known propensity for Th(IV) to hydrolyze, and previous gas-phase studies of other AnO2(+), it is concluded that the stabilities of oxo-hydroxides relative to oxide hydrates decreases in the order: Th(IV) > Pa(V) > U(V) > Np(V) > Pu(V). This trend suggests increasing covalency and decreasing ionicity of An-O bonds upon proceeding across the actinide series.

  20. Cy2NH2NO3SnBu2Cl2•H2O AND Cy2NH2NO3SnPh2Cl2•2H2O: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    ABDOU MBAYE

    2014-11-01

    Full Text Available On allowing Cy2NH2NO3 to react with SnBu2Cl2 and SnPh2Cl2, the two studied adducts were obtained. While considering the complex-anions [SnBu2Cl2NO3.H2O]- and [NO3.SnPh2Cl2 H2O]-, discrete structures were suggested with monocoordinating nitrate and octahedral environment around the tin centre. When the cation is involved through N-H----O or N-H----Cl hydrogen bonds, suppramolecular architectures are obtained.

  1. Self-Assembly,Crystal Structure and Magnetic Properties of Three-Dimensional Supramolecular Complex [Ni (hmt)2 (SCN)2 (H2O)2 ] [Ni (SCN)2 (H2O)4 ] (H2O)2 (hmt = hexamethylenetetramine)%三维超分子[Ni(hmt)2(SCN)2(H2O)2][Ni(SCN)2(H2O)4](H2O)2的自组装,晶体结构及磁性质(hmt=六次甲基四胺)

    Institute of Scientific and Technical Information of China (English)

    李纲; 朱玉; 李林科; 侯红卫; 樊耀亭; 杜晨霞

    2002-01-01

    Compound [Ni(hmt) 2(SCN) 2(H2O) 2] [Ni(SCN) 2(H2O) 4] (H2O) 2 (hmt = hexamethylenetetramine) was prepared and structurally characterized by means of X-ray single crystal diffraction.The two neutral units [Ni(hmt)2variable-temperature magnetic susceptibilities (5 ~ 300K) shows that the magnetic behavior obeys the Curie-Weiss law over the whole temperature ranges.

  2. Equations of state for H2, H2O, and H2-H2O fluid mixtures at temperatures above 0.01° C and at high pressures

    Science.gov (United States)

    Rimbach, Helmut; Chatterjee, Niranjan D.

    1987-11-01

    Modified Redlich-Kwong (MRK) equations of state have been derived for the pure fluid species H2 and H2O by expressing the parameter a as a function of T and P, and b as as a function of P only. These equations are valid above 0° and 0.01° C, respectively. For H2O, the prediction of volumes is successful not only in the supercritical, but also in the subcritical range. As a result of this, the saturation curve of H2O can be calculated with a maximum deviation of ±1.4 bar in the range 100 350° C. Between 350° C and the critical point (374.15° C), the uncertainty increases somewhat; this is due to a fundamental inadequacy of the Redlich-Kwong equation itself. These equations of state permit extrapolations to pressures of 100 kbar for H2 and at least 200 kbar for H2O and are, therefore, eminently suited for geochemical applications. Formulation of the MRK of the binary H2-H2O mixtures was achieved by assuming the quadratic mixing rule for the parameters a mix and b+mix. To derive the cross coefficients, aH2-H2Oand b H 2-H 2O, adjustable corrective factors ɛ and τ had to be introduced. The T- and P-dependences of ɛ and τ are based on P-V-T-X H 2 data (Seward and Franck 1981) to 440° C and 2500 bar. The resulting equation of state very satisfactorily reproduces the volumes observed experimentally at various sets of T, P, and X H 2. At a total pressure of 2 kbar, positive deviation from ideal mixing behaviour is still perceptible at as high a temperature as 1000° C. At some temperature around 380° C, phase separation sets in, an aqueous solution with dissolved H2 coexisting in equilibrium with an H2-rich fluid with dissolved H2O. The computed P-T-X H 2 surface of this two-phase region agrees well with that observed in Seward and Franck's (1981) experiments. An independent proof of the validity of this equation of state is the accuracy with which H {m/ex}can be predicted. Calorimetric measurements of H {m/ex}(Smith et al. 1983, Wormald and Colling 1985

  3. A comparison of 2H2O and phenylalanine flooding dose to investigate muscle protein synthesis with acute exercise in rats

    Science.gov (United States)

    Gasier, Heath G.; Riechman, Steven E.; Wiggs, Michael P.; Previs, Stephen F.; Fluckey, James D.

    2009-01-01

    The primary objective of this investigation was to determine whether 2H2O and phenylalanine (Phe) flooding dose methods yield comparable fractional rates of protein synthesis (FSR) in skeletal muscle following a single bout of high-intensity resistance exercise (RE). Sprague-Dawley rats were assigned by body mass to either 4-h control (CON 4 h; n = 6), 4-h resistance exercise (RE 4 h; n = 6), 24-h control (CON 24 h; n = 6), or 24-h resistance exercise (RE 24 h; n = 6). The RE groups were operantly conditioned to engage in a single bout of high-intensity, “squat-like” RE. All rats were given an intraperitoneal injection of 99.9% 2H2O and provided 4.0% 2H2O drinking water for either 24 (n = 12) or 4 h (n = 12) prior to receiving a flooding dose of l-[2,3,4,5,6-3H]Phe 16 h post-RE. Neither method detected an effect of RE on FSR in the mixed gastrocnemius, plantaris, or soleus muscle. Aside from the qualitative similarities between methods, the 4-h 2H2O FSR measurements, when expressed in percent per hour, were quantitatively greater than the 24-h 2H2O and Phe flooding in all muscles (P < 0.001), and the 24-h 2H2O was greater than the Phe flooding dose in the mixed gastrocnemius and plantaris (P < 0.05). In contrast, the actual percentage of newly synthesized protein was significantly higher in the 24- vs. 4-h 2H2O and Phe flooding dose groups (P < 0.001). These results suggest that the methodologies provide “qualitatively” similar results when a perturbation such as RE is studied. However, due to potential quantitative differences between methods, the experimental question should determine what approach should be used. PMID:19366878

  4. Synthesis and Kinetic Study on the Chromium(Ⅲ) Complex [Cr(ASA)(en)2]CI·2H2O

    Institute of Scientific and Technical Information of China (English)

    LIU Bin; YANG Bin-Sheng

    2007-01-01

    In order to explore the transfer mechanism of chromium(Ⅲ) in mammals,a novel complex [Cr(ASA)(en)2]C1·2H2O,bis(ethylenediamine-k2 N,N')(4-aminosalicylic acid-k2 O,O') chromium(Ⅲ) monochloride dihydrate was synthesized (4-aminosalicylic acid=H2ASA,ethylenediamine=en).The crystal structure belongs to orthorhombic system with the space group P212121 by means of X-ray diffraction.The characteristic for transfer of Cr3+ from the compound to the low-molecular-mass chelator EDTA and the iron-binding protein apoovotransferrin (apoOTf) was followed by UV-visible (UV-Vis) and fluorescence spectra in 0.01 mol·L-1 Hepes at pH 7.4.The second order rate constants were calculated.Those spectra in conjunction were used to obtain more accurate information about the interaction of chromium complex with apoOTf.The experimental results indicate that Cr3+ can be transferred from the complex to apoOTf with the retention of the 4-aminosalicylic acid acting as a synergistic anion.

  5. Synthesis and Crystal Structure of 3-(Pyrrole-2'-carboxamido)propanoic Acid·(1/2)H2O

    Institute of Scientific and Technical Information of China (English)

    ZENG Xiang-Chao; XU Shi-Hai; GU Jian; LIU Po-Run

    2005-01-01

    3-(Pyrrole-2'-carboxamido)propanoic acid I has been synthesized from the reaction of β-alanine methyl ester with 2-trichloroacetylpyrrole followed by saponifying and acidating in 85.4% yield, and the crystal structure of 3-(pyrrole-2'-carboxamido)propanoic acid· (1/2)H2O (C8H11N2O3.5, Mr = 191.19) was obtained and determined by X-ray diffraction method. The crystal is of monoclinic, space group C2/c with a = 19.010(4), b = 8.3515(17), c = 13.788(3) (A), β = 125.88(3)°, V = 1773.6(6) (A)3, Z = 8, Dc = 1.432 g/cm3, λ = 0.71073 (A), μ-MoKα) = 0.114 mm-1 and F(000) = 768. The structure was refined to R = 0.0354 and wR = 0.0942 for 1642 observed reflections with I > 2σ(I). It is revealed that the title compound has one pyrrole ring and one propionic acid subchain linked by an amido bond at C(4), and there are 8 molecules of com- pound I and 4 crystal water molecules in each unit cell. The supramolecular layers are stabilized by the hydrogen bonds of N(2) H…O(2), N(1) H…O(4), O(4) H(1W)…O(2) and O(3) H…O(1).

  6. Structural and Spectroscopic Studies on [Cu(DACH)2(H2O)]Cl2(DACH =1,4-Diazacycloheptane)

    Institute of Scientific and Technical Information of China (English)

    GUO,Ya-Mei(郭亚梅); DU,Miao(杜淼); BU,Xian-He(卜显和)

    2002-01-01

    A penta-coordinated Cu(Ⅱ) complex with 1,4-diazacycloheptane (DACH), [Cu(DACH)2(H2O)]Cl2(1), has been synthesized and characterized by X-ray diffraction, IR spectra,elemental analyses, thermal analyses, UV-Vis and ESR techniques. Complex 1 crystallizes in orthorhombic crystal system, Pbcn space group with a = 1.6075(4), b = 1.0539(3),c=0.9195(3) nm, V=1.5578(7) nm3, Mr=352.79, Z=4, Dc=1.487 g/cm3, final R=0.0451 and wR =0.1294.The structure of 1 indicates that the central Cu(Ⅱ) atom is penta-coordinated by four nitrogen atoms of two DACH moieties at the equatorial positions and a water molecule at the axis position. The coordination geometry of Cu(Ⅱ) could be considered as an approximately ideal square-pyramidal environment. Both DACH rings arrange in cis-form and are predominantly in the boat-boat conformation (80%) with some disorder to the chair-chair conformation (20%). The Cl- anions are hydrogen bonded with the nitrogen donors of the DACH rings and the oxygen donor of the coordinated H2O molecule to form a one-dimensional zigzag linear structure.The solution behaviors of 1 are also discussed in detail by Uvvis and ESR technique.

  7. CO2, H2O exchange and stomatal regulation of regenerated Camptotheca acuminata plantlets during ex vitro acclimatization

    Institute of Scientific and Technical Information of China (English)

    WANG Hui-mei; LI Yan-hua; GAO Yin-xiang; ZU Yuan-gang

    2006-01-01

    For finding the changes in CO2, H2O exchange and their stomatal regulation during ex vitro acclimatization of regenerated Camptotheca acuminata plantlets, the net photosynthesis rate (Pn), respiration rate (Rd), light compensation point (Lc) and light saturation point (Ls), transpiration rate (Tr), stomatal conductance (gs) and water use efficiency(WUE) were measured during 37 days of ex vitro acclimatization. The results showed that Pn sharply increased until 29 days, then slightly decreased. A substantial decrease in Lc and a substantial increase of Ls in the former two weeks were observed, indicating the light regime enlargement for effective leaf photosynthesis. Tr and gs abruptly decreased during the first week then linearly increased until 29days ex vitro acclimatization, reflecting the strong regulation effect of stomata on water changes of ex vitro acclimating plantlets. Stomatal regulation effect on CO2 exchange was different from that on water exchange, i.e. Pn was almost independent of gs during the first week, while Pn was significantly correlated with gs thereafter (i.e. dual patterns). Different from dual patterns of gs-Pn relation, the Tr monotonously linearly increased with gs. Furthermore, WUE was almost independent on gs during the first week, while a marked decreasing tendency with gs was found thereafter. At the beginning of the acclimatization, WUE was mainly determined by photosynthetic capacity, while transpiration becomes a main determinant factor for WUE from 7 to 37 days' acclimatization.

  8. Synthesis and Crystal Structure of a Macrocycle [Cu(dadm)(mal)(H2O)]2·2H2O

    Institute of Scientific and Technical Information of China (English)

    林郑忠; 江飞龙; 陈莲; 洪茂椿

    2004-01-01

    The reaction of 4,4′-diaminodiphenylmethane (dadm), malonic acid (H2mal) and Cu(NO3)2 in aqueous solution results in a discrete binuclear Cu(II) macrocycle: [Cu(dadm)(mal)- (H2O)]2(2H2O. It crystallizes in monoclinic, space group P21/c with a = 15.231(3), b = 11.847(2), c = 9.801(2)A,Z= 106.75(3)o, V = 1693.5(6)A3, Z = 2, C32H40Cu2N4O12, Mr = 799.76, Dc = 1.568 g/cm3, λ(MoK() = 0.71073A, μ = 1.325 mm-1, F(000) = 828, the final R = 0.0531 and Wr = 0.1244 for 3421 observed reflections with I > 2σ(I). Each Cu(II) is coordinated by two oxygen atoms from a mal ligand, two nitrogen atoms from two dadm ligands and a water oxygen atom to form a triangle bipyramidal motif. The title compound possesses a distorted macrocycle enclosed by dadm with approximate dimensions of 8.3A× 5.9A.

  9. Insecticidal Activity of [Cu(H2NTA2].2H2O in Aedes aegypti Larvae (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Alessandra Ramos Lima

    2015-12-01

    Full Text Available The demand for new insecticides and alternative strategies for the population control of Aedes aegypti has stimulated research to obtain new compounds with broad biological activity. Accordingly, the dihydrogen nitrilotriacetate complex of copper (II dihydrate, [Cu(H2NTA2].2H2O, was synthesized by the stoichiometric reaction of nitrilotriacetic acid (H3NTA hydroxide with basic copper carbonate (II (Cu2(OH2CO3 and characterized by the spectroscopic techniques UV-Vis and FT-IR. The biological toxicity in A. aegypti was determined by bioassay using concentrations ranging from 90.0 mg L−1 to 897.4 mg L−1. The LC50 obtained was 146.11 mg L−1 [132.18–160.10] and the LT50 obtained at a concentration of 897.4 mg L−1 was 70.61 min [38.21–94.90]. The results showed that the complex obtained in this work is a potential metal-insecticide. DOI: http://dx.doi.org/10.17807/orbital.v7i4.735 

  10. Structure cristalline de [(CH 3) 3CNH 3] 2SnCl 6 · 2H 2O

    Science.gov (United States)

    Ghozlen, M. H. Ben; Daoud, A.; Pabst, Inge

    1991-07-01

    La structure cristalline de [(CH 3) 3CNH 3] 2SnCl 6 · 2H 2O, syste`me orthorhombique, groupe d'espace Pcab avec a = 10.9074(8)Å, b = 10.1322(7)Å, c = 19.148(2)Å, Dcalc = 1.56g/cm 3 et Z = 4 aétérésoluee par les méthodes de Patterson et Fourier utilisant 1290 réflexions mesuréesa`la température ambiante. Les facteurs de reliabilitéobtenus sont R F = 0.036 et R WF = 0.039. La structure est du type antifluorine, les couches d'octae`dres SnCl 2-6 engendrent des trous tétraédriques dans lesquels se situent H 2O et (CH 3) 3CNH +3. Les deux dernie`res entités sont quasiment isolées et reliéesa`SnCl 2-6 par des liaisons hydroge`nes du type N sbnd H ... Cl et O sbnd H ... Cl caractérisées respectivement par les distances N sbnd Cl ˜3.6Ået O sbnd Cl ˜3.4Å.

  11. Infinite Three-Dimensional Coordination Polymers: Synthesis and Structures of [Cd (4,4'-bpy)2 (H2O)2]n (pic)2n, [Zn (4,4'-bpy)2 (H2O)2 ]n-(pic)2n (H2O)2n, and [Zn (4,4'-bpy)2 (H2O)2]n (4,4'-bpy)n (H2O)n (pic)2n

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Three Complexes of the formula [ Cd (4,4'-bpy)2 (H2O)2 ]n (pic)2n (1), [ Zn (4,4'-bpy)2 (H2O)2 ]n-(pic)2n (H2O)2n (2) and [ Zn (4,4'-bpy)2 (H2O)2 ]n (4,4'-bpy)n (pic)2n (H2O)n (3) ( 4,4'-bpy = 4,4'-bipyridine; pic = picric anion ) have been synthesized and characterized by elemental analysis and single-crystal x-ray diffraction. They all have infinite three-dimensional network structure, crystallizing in the monoclinic space group C2/c (1) and Cc (2,3).

  12. Photocatalytic oxidation of nitric oxide from simulated flue gas by wet scrubbing using ultraviolet/TiO2/H2O2 process

    Institute of Scientific and Technical Information of China (English)

    张波; 仲兆平; 付宗明

    2015-01-01

    Nitric oxide (NO) from flue gas is hard to remove because of low solubility and reactivity. A new technology for photocatalytic oxidation of NO using ultraviolet (UV)/TiO2/H2O2 process is studied in an efficient laboratory-scale reactor. Effects of several key operational parameters on NO removal efficiency are studied, including TiO2 content, H2O2 initial concentration, UV lamp power, NO initial content, oxygen volume fraction and TiO2/H2O2 solution volume. The results illustrate that the NO removal efficiency increases with the increasing of H2O2 initial concentration or UV lamp power. Meanwhile, a lower NO initial content or a higher TiO2/H2O2 solution volume will result in higher NO removal efficiency. In addition, oxygen volume fraction has a little effect. The highest NO removal efficiency is achieved at the TiO2 content of 0.75 g/L, H2O2 initial concentration of 2.5 mol/L, UV lamp power of 36 W, NO initial content of 206×10−6 and TiO2/H2O2 solution volume of 600 mL. It is beneficial for the development and application of NO removal from coal-fired flue gas with UV/TiO2/H2O2 process.

  13. Supercapacitive performance of hydrous ruthenium oxide (RuO2.H2O) thin films synthesized by chemical route at low temperature

    Indian Academy of Sciences (India)

    P R Deshmukh; S N Pusawale; R N Bulakhe; C D Lokhande

    2013-12-01

    In the present investigation, we report the synthesis of ruthenium oxide (RuO2.H2O) thin films by simple chemical bath deposition (CBD) method at low temperature on the stainless steel substrate. The prepared thin films are characterized for their structural and morphological properties by means of X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT–IR) and scanning electron microscopy (SEM). The structural study revealed that the ruthenium oxide thin films are amorphous. Scanning electron microscopy study shows compact morphology with small overgrown particles on the surface of the substrate. FT–IR study confirms the formation of RuO2.H2O material. The supercapacitor behaviour of RuO2.H2O thin film was studied using cyclic voltammetry (CV) technique in 0.5 M H2SO4 electrolyte. RuO2.H2O film showed maximum specific capacitance of 192 F.g-1 at a scan rate of 20 mV.s-1. The charge–discharge studies of RuO2.H2O carried out at 300 A.cm-2 current density revealed the specific power of 1.5 kW.kg-1 and specific energy of 41.6Wh.kg-1 with 95% coulombic efficiency.

  14. Growth and Solvent Effects of a Promising Nonlinear Optical Sodium Paranitrophenolate Dihydrate (NO2-C6H4-ONa·2H2O) Single Crystal

    Institute of Scientific and Technical Information of China (English)

    B.Milton Boaz; A.Leyo Rajesh; S. Xavier Jesu Raja; S. Jerome Das

    2004-01-01

    Sodium paranitrophenolate dihydrate (NPNa·2H2O) is an excellent semiorganic nonlinear optical (NLO) material, crystallizes both in water and methanol with high degree of transparency. Good optical quality single crystals of dimension upto 18 mmx6 mmx3 mm are obtained by isothermal solvent evaporation technique. The solubility of the crystal in different solvents was measured gravimetrically. The single crystals of NPNa·2H2O show variation in physical properties and growth rate in different solvents. Methanol or ethanol solution yields crystals of bipyramidal shape with clear morphology. However, methanol grown crystal is exhibiting improved hardness parameters and possesses excellent thermal stability as compared to water grown crystals. The effects of solvent on hardness parameter along with thermal and optical properties of NPNa·2H2O was revealed in this paper.

  15. On the Impact of HO2-H2O Complexes in the Marine Boundary Layer: A Possible Sink for HO2

    Directory of Open Access Journals (Sweden)

    Alexander Thomas Archibald

    2011-01-01

    Full Text Available The impact of the formation of HO2-H2O adducts following reaction between H2O and HO2 and subsequent reaction of this adduct on HOx, H2O2 and O3 as a function of relative humidity in the marine boundary layer has been investigated using a zero-dimensional box model. The results of simulations with different product yields for the reaction of HO2-H2O with HO2 were compared with base case data derived from current recommendations for tropospheric modelling. It is suggested that inclusion of reactions of the HO2-H2O adduct may provide a significant sink for HO2 which has so far not been considered in models of tropospheric chemistry and depending on reaction products may have a significant impact on H2O2 and O3.

  16. Reactions of acetone oxide stabilized Criegee intermediate with SO2, NO2, H2O and O3

    Science.gov (United States)

    Kukui, Alexandre; Chen, Hui; Xiao, Shan; Mellouki, Wahid; Daële, Veronique

    2015-04-01

    Atmospheric aerosol particles represent a critical component of the atmosphere, impacting global climate, regional air pollution, and human health. The formation of new atmospheric particles and their subsequent growth to larger sizes are the key processes for understanding of the aerosol effects. Sulphuric acid, H2SO4, has been identified to play the major role in formation of new atmospheric particles and in subsequent particle growth. Until recently the reaction of OH with SO2 has been considered as the only important source of H2SO4 in the atmosphere. However, recently it has been suggested that the oxidation of SO2 by Criegee biradicals can be a significant additional atmospheric source of H2SO4 comparable with the reaction of SO2 with OH. Here we present some results about the reactions of the acetone oxide stabilized Criegee intermediate, (CH3)2=OO, produced in the reaction of 2,3-dimethyl-butene (TME) with O3. The formation of the H2SO4 in the reaction of acetone oxide with SO2 was investigated in the specially constructed atmospheric pressure laminar flow reactor. The Criegee intermediate was generated by ozonolysis of TME. The H2SO4, generated by addition of SO2, was directly monitored with Chemical Ionization Mass Spectrometer (SAMU, LPC2E). Relative rates of reactions of acetone oxide with SO2, NO2, H2O and ozone were determined from the dependencies of the H2SO4 yield at different concentrations of the reactants. Atmospheric applications of the obtained results are discussed in relation to the importance of this additional H2SO4 formation pathway compared to the reaction of OH with SO2.

  17. Thermochemical Study on Ternary Solid Complex of La(Gly)2(Ala)3Cl3·2H2O (s)

    Institute of Scientific and Technical Information of China (English)

    Ye Lijuan; Li Qiangguo; Li Xu; Yang Dejun; Liu Yi

    2007-01-01

    The complex of lanthanum chloride with Glycine and Alanine, La(Gly)2(Ala)3Cl3·2H2O, was synthesized and characterized by IR, elementary analysis, thermogravimetric analysis, and chemical analysis. The dissolution enthalpies of LaCl3 ·7H2O(s), 2Gly(s) + 3Ala(s) and La(Gly)2(Ala)3Cl3 ·2H2O(s) were determined in 2 mol·L-1 HCl by a solution-reaction isoperibol calorimeter. By designing a thermochemical cycle in terms of Hess′ Law and through calculation, the reaction enthalpy of lanthanum chloride seven-hydrate with Glycine and Alanine was obtained: ΔrHθm (298.15 K)=(29.652±0.504) kJ·mol-1, and the standard enthalpy of formation of La(Gly)2(Ala)3Cl3·2H2O(s) ΔfHθm [La(Gly)2(Ala)3Cl3·2H2O, s, 298.15 K]=-4467.6±8.3 kJ·mol-1.

  18. An efficient solvent-free synthesis of meso-substituted dipyrromethanes using SnCl2•2H2O catalysis

    Directory of Open Access Journals (Sweden)

    Kabeer Ahmed Shaikh

    2012-07-01

    Full Text Available Highly rapid and simple methodology has been developed for the quantitative synthesis of meso-substituted dipyrromethanes from lowest pyrrole/aldehyde ratio. The method was carried out by using SnCl2•2H2O as a catalyst under solvent free condition. The method is environmentally friendly, easy to workup, and gives excellent yield of the products.

  19. On the Crystal Structure of [Cu(OH)2(H2O)2(4-C5H4NCOOH)2

    Institute of Scientific and Technical Information of China (English)

    Ng Seik Weng

    2003-01-01

    The compound described as [Cu(OH)2(H2O)2(4-C5H4NCOOH)2] in Chin. J. Struct. Chem., 2001, 20: 478-480 is instead the compound [Cu(H2O)4(4-C5H4NCOO)2], whose crystal structure has already been published elsewhere.

  20. Spontaneous piezoelectric effect as order parameter in (NH4)2CuBr4·2H2O crystal

    Science.gov (United States)

    Tylczyński, Z.; Wiesner, M.; Trzaskowska, A.

    2016-11-01

    Temperature change of piezoelectric properties of (NH4)2CuBr4·2H2O crystal in the low-temperature ferroelastoelectric phase is studied. The macroscopic order parameter is proved to be the h36 component of the spontaneous piezoelectric tensor. The critical exponent related with the phase transition is α=0.60±0.05.

  1. One-step fabrication of nickel nanocones by electrodeposition using CaCl2·2H2O as capping reagent

    Science.gov (United States)

    Lee, Jae Min; Jung, Kyung Kuk; Lee, Sung Ho; Ko, Jong Soo

    2016-04-01

    In this research, a method for the fabrication of nickel nanocones through the addition of CaCl2·2H2O to an electrodeposition solution was proposed. When electrodeposition was performed after CaCl2·2H2O addition, precipitation of the Ni ions onto the (2 0 0) crystal face was suppressed and anisotropic growth of the nickel electrodeposited structures was promoted. Sharper nanocones were produced with increasing concentration of CaCl2·2H2O added to the solution. Moreover, when temperature of the electrodeposition solutions approached 60 °C, the apex angle of the nanostructures decreased. In addition, the nanocones produced were applied to superhydrophobic surface modification using a plasma-polymerized fluorocarbon (PPFC) coating. When the solution temperature was maintained at 60 °C and the concentration of the added CaCl2·2H2O was 1.2 M or higher, the fabricated samples showed superhydrophobic surface properties. The proposed nickel nanocone formation method can be applied to various industrial fields that require metal nanocones, including superhydrophobic surface modification.

  2. Ternary Isothermal Diffusion Coefficients of NaCl-MgCl2-H2O at 25 C. 7. Seawater Composition

    Energy Technology Data Exchange (ETDEWEB)

    Miller, D G; Lee, C M; Rard, J A

    2007-02-12

    The four diffusion coefficients D{sub ij} of the ternary system NaCl-MgCl{sub 2}-H{sub 2}O at the simplified seawater composition 0.48877 mol {center_dot} dm{sup -3} NaCl and 0.05110 mol {center_dot} dm{sup -3} MgCl{sub 2} have been remeasured at 25 C. The diffusion coefficients were obtained using both Gouy and Rayleigh interferometry with the highly precise Gosting diffusiometer. The results, which should be identical in principle, are essentially the same within or very close to their combined 'realistic' errors. This system has a cross-term D{sub 12} that is larger than the D{sub 22} main-term, where subscript 1 denotes NaCl and 2 denotes MgCl{sub 2}. The results are compared with earlier, less-precise measurements. Recommended values for this system are (D{sub 11}){sub V} = 1.432 x 10{sup -9} m{sup 2} {center_dot} sec{sup -1}, (D{sub 12}){sub V} = 0.750 x 10{sup -9} m{sup 2} {center_dot} sec{sup -1}, (D{sub 21}){sub V} = 0.0185 x 10{sup -9} m{sup 2} {center_dot} sec{sup -1}, and (D{sub 22}){sub V} = 0.728 x 10{sup -9} m{sup 2} {center_dot} sec{sup -1}.

  3. Static magnetic properties and relaxation of the insulating spin glass Co1-xMnxCl2.H2O

    Science.gov (United States)

    Defotis, G. C.; Coker, G. S.; Jones, J. W.; Branch, C. S.; King, H. A.; Bergman, J. S.; Lee, S.; Goodey, J. R.

    1998-11-01

    The magnetic properties of Co1-xMnxCl2.H2O are examined by dc magnetization and susceptibility measurements, for x=0.05, 0.10, 0.20, 0.30, 0.40, 0.50, 0.60, 0.70, 0.80, 0.90, and 0.95 between 1.8 and 300 K. The pure components are a quasi-one-dimensional Heisenberg antiferromagnet (Mn) and an antiferromagnetic reentrant spin glass (Co) with some low-dimensional character. The Curie and Weiss constants, in χM=C/(T-θ), show regular composition dependence, with θ(x) varying nonlinearly from positive to negative values as x increases. Antiferromagnetic maxima often occur, and transition temperatures are estimated for most mixtures. The T-x diagram shows two descending boundaries from either composition extreme; any transition temperatures for x=0.5-0.8 are lower than we can measure. Magnetization isotherms evolve with composition, and associated hysteretic effects weaken with increasing x. The nonlinear susceptibility for x=0.30 shows structure, but does not diverge. The thermoremanent magnetization (TRM) is examined in detail for x=0.30, 0.40, and 0.50. Its temperature dependence shows characteristic features, but does not follow any simple form. Systematic variation in the TRM with cooling field and composition is apparent. The time dependence of the TRM is fit using a stretched exponential decay form. Systematic variations in the fit parameters with temperature, cooling field, and composition emerge. For low to moderate temperatures, the TRM is found to scale according to T log10(t/τ0), with τ0~10-12-10-13 s. For x=0.30 and 0.50, strong and weak irreversibility lines are determined. The former conform better to a recent prediction for the short-range three-dimensional Ising spin glass, τg~h0.53, than to the DeAlmeida-Thouless mean-field form τg~h2/3 best-fit exponents are slightly less than 0.53. For the weak irreversibility lines, the dependence of τg on field is much weaker than the Gabay-Toulouse form τg~h2. The presence of strong random anisotropy is a

  4. Synthesis of high-surface-area spinel-type MgAl$_2$O$_4$ nanoparticles by [Al(sal)$_2$(H$_2$O)$_2$]$_2$[Mg(dipic)$_2$] and [Mg(H$_2$O)$_6$][Al(ox)$_2$(H$_2$O)$_2$]$_2$·5H$_2$O: influence of inorganic precursor type

    Indian Academy of Sciences (India)

    2017-02-01

    Spinel-type MgAl$_2$O$_4$ nanoparticles with high surface area were synthesized by thermal decomposition of three different ion-pair complexes precursors, including [Mg(H$_2$O)$_6$][Al(dipic)$_2$]$_2$·6H$_2$O, [Al(sal)$_2$(H$_2$O)$_2$]$_2$[Mg(dipic)$_2$] and [Mg(H$_2$O)$_6$][Al(ox)$_2$(H$_2$O)$_2$]$_2$·5H$_2$O. Influence of the inorganic precursor was investigated on synthesis and textural properties of magnesium aluminate nanopowders. The precursors [Mg(H$_2$O)$_6$][Al(dipic)$_2$]$_2$·6H$_2$O and [Al(sal)$_2$(H$_2$O)$_2$]$_2$[Mg(dipic)$_2$] displayed pure spinel-type MgAl$_2$O$_4$, while the sample synthesized by [Mg(H$_2$O)$_6$][Al(ox)$_2$(H$_2$O)$_2$]$_2$·5H$_2$O precursor consisted of MgAl$_2$O$_4$ and MgO. The MgAl$_2$O$_4$ synthesizedvia [Al(sal)$_2$(H$_2$O)$_2$]$_2$[Mg(dipic)$_2$] precursor exhibited higher BET specific surface area (226.7 m$^2$ g$^{−1}$) and smaller particle size than those of the samples obtained from the two other precursors.

  5. Improvement in surface hydrophilicity and resistance to deformation of natural leather through O2/H2O low-temperature plasma treatment

    Science.gov (United States)

    You, Xuewei; Gou, Li; Tong, Xingye

    2016-01-01

    The natural leather was modified through O2/H2O low-temperature plasma treatment. Surface morphology was characterized by scanning electron microscopy (SEM) and the results showed that the pores on the leather surface became deeper and larger with enhanced permeability of water and vapor. XPS and FTIR-ATR was performed to determine the chemical composition of natural leather surface. Oxygen-containing groups were successfully grafted onto the surface of natural leather and oxygen content increased with longer treatment time. After O2/H2O plasma treatment, initial water contact angle was about 21° and water contact angles were not beyond 55° after being stored for 3 days. Furthermore, the tensile test indicated that the resistance to deformation had a prominent transform without sacrificing the tensile strength.

  6. A Theoretical Study of the Binding of [Re6Se8(OH2(H2O4] Rhenium Clusters to DNA Purine Base Guanine

    Directory of Open Access Journals (Sweden)

    Leonor Alvarado-Soto

    2015-06-01

    Full Text Available Hexanuclear rhenium complexes are promising candidates for use as antitumor drugs. However, to date, there has been no investigation into the nature of their binding to DNA. In this study, density functional theory (DFT was used to examine the binding of [Re6Se8(OH2(H2O4] to the DNA purine base guanine. The geometrical structures of cluster-guanine adducts in water were modeled at the zero order regular approximation (ZORA-PW91 level. Calculating the bond energies allowed us to compare the cis and trans forms of the cluster, and a possible manners of interaction between [Re6Se8(OH2(H2O3] clusters and DNA was obtained and explained.

  7. Synthesis, crystal structure and EPR studies of vanadyl doped [Co(2-nbH)2(ina)2(H2O)] complex

    Science.gov (United States)

    Bozkurt, Esat; Çelik, Yunus; Çöpür, Fatma; Dege, Necmi; Topcu, Yıldıray; Karabulut, Bünyamin

    2016-08-01

    A novel aquabis(isonicotinamide-κN1)bis(2-nitrobenzoato-κ2O,O‧;κO)cobalt(II), (hereafter [Co(2-nbH)2(ina)2(H2O)]; 2-nbH: 2-nitrobenzoic acid; ina: isonicotinamide), complex was synthesized and characterized by using various techniques. The crystal structure was determined by X-ray diffraction (XRD) method. The magnetic properties of VO2+ doped [Co(2-nbH)2(ina)2(H2O)] complex were obtained by electron paramagnetic resonance (EPR) technique. The angular variation of EPR spectra shows that two different VO2+ complexes are present in the lattice. The FT-IR spectra of this compound were discussed in relation to other compounds containing 2-nitrobenzoato or isonicotinamide ligands. Thermal stability and reactivity of this complex were also studied by thermal analysis methods (TG/DTG/DTA).

  8. Nqrs Data for C3H12INO7 [C3H7NO2·HIO3·2(H2O)] (Subst. No. 0646)

    Science.gov (United States)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C3H12INO7 [C3H7NO2·HIO3·2(H2O)] (Subst. No. 0646)

  9. Hydrothermal Synthesis and Characterization of a Novel Supramolecular Network Compound [Co(IN2)(H2O)4](IN=Isonicotinate)

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A novel supramolecular compound, [Co(IN)2(H2O)4](1), was synthesized by means of the hydrothermal method and its structure was characterized with elemental analysis, FT-IR spectrum, TGA and X-ray diffraction. Though the unit cell structure of the title compound is only monomeric, all these units as building blocks are assembled into a novel three-dimensional supramolecular network via the widely hydrogen-bonding and π-π stacking interactions.

  10. INVESTIGATION OF HYBRID OXIDATION PROCESSES (UV/TIO2/H2O2) FOR SELECTED ORGANIC MICROPOLLUTANTS ELIMINATION AND CHANGE OF WATER TOXICITY

    OpenAIRE

    2016-01-01

    All of the available and applicable chemical oxidants were found to affect the quality of the treated water or wastewater. It has been commonly observed that the oxidation processes generate by-products, which often possess unknown biological activity. Accordingly, the present study assessed the degree of degradation of mixture of selected micropollutants and the change of the solution toxicity in the UV/TiO2/H2O2 hybrid process. Water containing bisphenol A and diclofenac at a concentration ...

  11. Polarized infrared reflectance spectra of brushite (CaHPO4·2H2O) crystal investigation of the phosphate stretching modes.

    Science.gov (United States)

    Mevellec, Jean-Yves; Quillard, Sophie; Deniard, Philippe; Mekmene, Omar; Gaucheron, Frédéric; Bouler, Jean-Michel; Buisson, Jean-Pierre

    2013-07-01

    Polarized infrared (IR) reflectance measurements at near-normal incidence were recorded from the ac-plane of a monoclinic brushite (CaHPO4·2H2O) crystal in the 800-1200 cm(-1) spectral range (P-O stretching modes). The adjustment of these data, on the basis of a dispersion analysis (DA) model for monoclinic case, allowed the determination of oscillators parameters for the four P-O stretching observed modes of the phosphate group.

  12. Polarized infrared reflectance spectra of brushite (CaHPO4ṡ2H2O) crystal investigation of the phosphate stretching modes

    Science.gov (United States)

    Mevellec, Jean-Yves; Quillard, Sophie; Deniard, Philippe; Mekmene, Omar; Gaucheron, Frédéric; Bouler, Jean-Michel; Buisson, Jean-Pierre

    2013-07-01

    Polarized infrared (IR) reflectance measurements at near-normal incidence were recorded from the ac-plane of a monoclinic brushite (CaHPO4ṡ2H2O) crystal in the 800-1200 cm-1 spectral range (P-O stretching modes). The adjustment of these data, on the basis of a dispersion analysis (DA) model for monoclinic case, allowed the determination of oscillators parameters for the four P-O stretching observed modes of the phosphate group.

  13. Infrared absorption spectra of the CO(2)/H(2)O complex in a cryogenic nitrogen matrix--detection of a new bending frequency.

    Science.gov (United States)

    Zhang, Xu; Sander, Stanley P

    2011-09-08

    Infrared absorption spectra have been measured for the mixture of CO(2) and H(2)O in a cryogenic nitrogen matrix. The 1:1 CO(2)/H(2)O complex has been observed. Each structure of this complex should have two bending frequencies corresponding to the CO(2) fundamental bending mode (ν(2)). In this work, three bending frequencies corresponding to the CO(2) fundamental bending mode (ν(2)) have been detected; one of them at 660.3 cm(-1) is reported here for the first time. This finding helps confirm the existence of two structures for this complex. A new feature attributed to a CO(2) and H(2)O complex is observed at 3604.4 cm(-1) and is tentatively assigned to the CO(2)/H(2)O complex band corresponding to the CO(2) combination mode (ν(3) + 2ν(2)). In addition, a band that belongs to a CO(2) and H(2)O complex is detected at 3623.8 cm(-1) for the first time and is tentatively assigned to the (CO(2))(2)/H(2)O complex band corresponding to the symmetric stretching mode (ν(1)) of H(2)O.

  14. Deuterium Nuclear Magnetic Resonance Measurements of Blood Flow and Tissue Perfusion Employing 2H2O as a Freely Diffusible Tracer

    Science.gov (United States)

    Ackerman, Joseph J. H.; Ewy, Coleen S.; Becker, Nancy N.; Shalwitz, Robert A.

    1987-06-01

    The use of deuterium oxide (2H2O) is proposed as a freely diffusible nuclear magnetic resonance (NMR) blood flow and tissue perfusion tracer of potential clinical utility. Deuterium is a stable, nonradiative isotope commercially available as 2H2O at enrichment levels of essentially 100%--i.e., 110 molar equivalent deuterium. This high concentration, together with the short relaxation time of the spin 1 (quadrupole) deuterium nuclide, provides substantial sensitivity for NMR spectroscopy. As a result, when 2H2O is administered in a bolus fashion to a specific tissue or organ in vivo, the deuterium NMR intensity time course can be analyzed, using mathematical models developed by others for radiolabeled tracers, to measure the rate of blood flow and tissue perfusion. Such an application is demonstrated herein at a static magnetic field of 8.5 tesla. Using single-compartment flow modeling, hepatic blood flow and tissue perfusion in fasted (18 hr) male Sprague-Dawley rats was determined to be 61 ± 17 (mean ± SD) ml/100 g per min (n = 5).

  15. A comparative study on removal of trace nitrobenzene in water by UV/H2O2 and UV/TiO2/H2O2%UV/H2O2和UV/TiO2/H2O2去除水中微量硝基苯的比较研究

    Institute of Scientific and Technical Information of China (English)

    尹菁菁; 张彭义; 孙莉

    2006-01-01

    研究比较了UV/H2O2和UV/TiO2/H2O2对水中微量硝基苯的降解效果,并考察了水中常见HCO-3和腐殖酸对硝基苯降解的影响.结果表明,薄膜状TiO2的存在对UV/H2O2降解硝基苯有显著的促进作用,在最佳H2O2投加量2.1 mg/L时,UV/TiO2/H2O2的反应速率常数比UV/H2O2高32.8%;2 min内UV/TiO2/H2O2对硝基苯的去除率达到80%以上.HCO-3和腐殖酸对硝基苯降解有很强的抑制作用,HCO-3和腐殖酸浓度分别为2 mmol/L和3.2 mg/L时,UV/TiO2/H2O2对硝基苯的反应速率常数分别下降84.6%和92.2%.

  16. {[Cu2Br3]n[Cu(H-Leof)2]·2H2O} where Leof is Levofloxacin%{[Cu2Br3]n[Cu(H-Leof)2]·2H2O}(Leof是左氟沙星)

    Institute of Scientific and Technical Information of China (English)

    王锡森; 唐云志; 熊仁根

    2005-01-01

    The crystal structure of {[Cu2Br3]n[Cu(H-Leof)2]· 2H2O} (1) comprises of [Cu(H-Leof)2] + cations, [Cu2Br3]nanions and lattice water molecules. And anion is a 1-D chain formed through alternative Cu-Br dimer and triangular geometry. CCDC: 274841.

  17. Investigation into the effect on structure of oxoanion doping in Na2M(SO4)2·2H2O

    Science.gov (United States)

    Driscoll, L. L.; Kendrick, E.; Wright, A. J.; Slater, P. R.

    2016-10-01

    In this paper an investigation into the effect of transition metal ion and selenate/fluorophosphate doping on the structures of Na2M(SO4)2·2H2O (M=transition metal) materials is reported. In agreement with previous reports, the monoclinic (Kröhnkite) structure is adopted for M=Mn, Fe, Co, Cu, while for the smallest first row divalent transition metal ion, M=Ni, the triclinic (Fairfieldite structure) is adopted. On selenate doping there is a changeover in structure from monoclinic to triclinic for M=Fe, Co, Cu, with the larger Fe2+ system requiring the highest level of selenate to complete the changeover. Thus the results suggest that the relative stability of the two structure types is influenced by the relative size of the transition metal: oxoanion group, with the triclinic structure favoured for small transition metals/large oxoanions. The successful synthesis of fluorophosphate doped samples, Na2M(SO4)2-x(PO3F)x·2H2O was also obtained for M=Fe, Co, Cu, with the results showing a changeover in structure from monoclinic to triclinic for M=Co, Cu for very low levels (x=0.1) of fluorophosphate. In the case of M=Fe, the successful synthesis of fluorophosphates samples was achieved for x≤0.3, although no change in cell symmetry was observed. Rather in this particular case, the X-ray diffraction patterns showed evidence for selective peak broadening, attributed to local disorder as a result of the fluorophosphate group disrupting the H-bonding network. Overall the work highlights how isovalent doping can be exploited to alter the structures of Na2M(SO4)2·2H2O systems.

  18. Synthesis, Structure and Characterization of Two-dimensional Network Copper Complex [ Cu3 (nta) 2(azpy) 2(H2O)2]· 6H2O

    Institute of Scientific and Technical Information of China (English)

    LI,Bao-Long(李宝龙); XU,Yan(徐艳); LIU,Qi(刘琦); WANG,Hua-Qin(王化勤); XU,Zheng(徐正)

    2002-01-01

    The copper(Ⅱ) complex [Cu3(nta)2(azpy)2(H2O)2] @6H2O(nta= nitrilotriacetate, azpy= 4,4'-azobispyridine) has been synthesized and characterized. The X-ray analysis reveals that there are two kinds of copper(Ⅱ) coordination environments.Cu(1) has a distorted square plane symmetry and Cu(2) has a distorted octahedral symmetry. Cu(1)is linked to Cu(2)through nta and bound to Cu(1C) by azpy, and Cu(2) islinked to Cu(2A) through azpy, which extends to two-dimensional network with large rhombus 1.2 nm× 1.7 nm.

  19. Vibrational spectroscopic characterization of the sulphate mineral leightonite K2Ca2Cu(SO4)4 2H2O: implications for the molecular structure.

    OpenAIRE

    Frost, Ray L.; López, Andrés; Xi, Yunfei; Scholz, Ricardo Augusto; Graça,Leonardo Martins; Lagoeiro, Leonardo Evangelista

    2013-01-01

    The mineral leightonite, a rare sulphate mineral of formula K2Ca2Cu(SO4)4.2H2O, has been studied using a combination of electron probe and vibrational spectroscopy. The mineral is characterized by an intense Raman band at 991 cm^-1 attributed to the SO4^-2 m1 symmetric stretching mode. A series of Raman bands at 1047, 1120, 1137, 1163 and 1177 cm^-1 assigned to the SO4^-2 m3 antisymmetric stretching modes. The observation of multiple bands shows that the symmetry of the sulphate anion is red...

  20. Antiferromagnetic three-dimensional order induced by carboxylate bridges in a two-dimensional network of [Cu3(dcp)2(H2O)4] trimers.

    Science.gov (United States)

    King, Philippa; Clérac, Rodolphe; Anson, Christopher E; Coulon, Claude; Powell, Annie K

    2003-06-01

    A new Cu(II) complex, [Cu(3)(dcp)(2)(H(2)O)(4)](n), with the ligand 3,5-pyrazoledicarboxylic acid monohydrate (H(3)dcp) has been prepared by hydrothermal synthesis, and it crystallizes in the monoclinic space group P2(1)/c with a = 11.633(2) A, b = 9.6005(14) A, c = 6.9230(17) A, beta = 106.01(2) degrees, and Z = 2. In the solid state structure of [Cu(3)(dcp)(2)(H(2)O)(4)](n), trinuclear [Cu(3)(dcp)(2)(H(2)O)(4)] repeating units in which two dcp(3-) ligands chelate the three Cu(II) ions with the central Cu(II) ion, Cu(1) (on an inversion center), link to form infinite 2D sheets via syn-anti equatorial-equatorial carboxylate bridges between Cu(2) atoms in adjacent trimers. These layers are further linked by syn-anti axial-equatorial carboxylate bridging between Cu(1) atoms in adjacent sheets resulting in the formation of a crystallographic 3D network. A detailed analysis of the magnetic properties of [Cu(3)(dcp)(2)(H(2)O)(4)](n) reveals that the dcp(3-) ligand acts to link Cu(II) centers in three different ways with coupling constants orders of magnitude apart in value. In the high temperature region above 50 K, the dominant interaction is strongly antiferromagnetic (J/k(B) = -32 K) within the trimer units mediated by the pyrazolate bridges. Below 20 K, the trimer motif can be modeled as an S = 1/2 unit. These units are coupled to their neighbors by a ferromagnetic interaction mediated by the syn-anti equatorial-equatorial carboxylate bridge. This interaction has been estimated at J(2D)/k(B) = +2.8 K on the basis of a 2D square lattice Heisenberg model. Finally, below 3.2 K a weak antiferromagnetic coupling (J(3D)/k(B) = -0.1 K) which is mediated by the syn-anti axial-equatorial carboxylate bridges between the 2D layers becomes relevant to describe the magnetic (T, H) phase diagram of this material.

  1. Kinetics of Thermal Decomposition for Complex [Zn(C16H18FN3O3)2(NO3)2]*2H2O

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The thermal decomposition reaction of the [Zn(NFA)2(NO3)2]*2H2O(NFA=C16H18FN3O3,norfloxacin) was studied in a static atmosphere using TG-DTG and DTA methods. The thermal decomposition processes of the complex were determined and its kinetics was investigated. The kinetic parameters were obtained from analysis of the TG-DTG curves by differential and integral methods. The most pro- bable mechanism for the second stage was suggested by comparision of the kinetic parameters.

  2. Hydrothermal Synthesis and Crystal Structure of a Bivanadyl Capped Keggin Polyoxometalate [Zn(2,2'-bpy)2(H2O)]2[HPMo12O40(VO)2

    Institute of Scientific and Technical Information of China (English)

    吕秀清; 陈建新; 兰婷燕; 黄远标

    2005-01-01

    A hydrothermal reaction of zinc acetate with molybdenum trioxide, vanadium pentoxide, phosphorus pentoxide and 2,2'-bpy (2,2'-bipyridine) led to the title compound [Zn(2,2'- bpy)2(H2O)]2[HPMo12O4o(VO)2] 1. Single-crystal X-ray diffraction revealed that 1 (C40H36- N8O44PV2Zn2Mo12) crystallizes in the triclinic system, space group P1 with a = 11.881(2), b = 12.468(2), c = 12.622(2) (A), a = 71.333(8), β = 74.485(4), γ = 86.896(5)°, V = 1705.8(4) (A)3, Mr = 2747.64, Z = 1, Dc = 2.675 g/cm3, μ = 3.201 mm-1, F(000) = 1309, S = 1.070, the final R = 0.0697 and wR = 0.1905 for 5368 observed reflections with I > 2σ(I). Compound 1 is built on a mixed-metal bicapped [HPMoi2V2O42] subunit covalently bonded to two [Zn(2,2'-bpy)2(H2O)]2+ clusters via terminal oxygen atoms of the capping V atoms. Each Zn atom is six-coordinated by four nitrogen atoms from two 2,2'-bpy ligands, one terminal oxygen atom from coordinated water mole cule and another one from the capped {VO} unit.

  3. Reactivity of the biphasic trichloroacetonitrile-CH2Cl2/H2O2 system in the epoxidation of soybean oil

    Directory of Open Access Journals (Sweden)

    Martinelli, Márcia

    2002-06-01

    Full Text Available In this work we report on the epoxidation of soybean oil by the trichloroacetonitrile -CH2Cl2/H2O2 byphasic system. The reaction was carried out at room temperature and, most importantly, in non acid conditions which prevent the opening of the oxirane ring. The epoxidized soybean oil was characterized by infrared, 1H and 13C NMR. A maximum conversion of 81 % was achieved in two hours with 86% of selectivity in epoxy groupsEn el presente trabajo informamos sobre la epoxidación de aceite de soja mediante el sistema bifásico tricloroacetonitrilo-CH2Cl2/H2O2. La reacción fue realizada bajo condiciones de temperatura ambiente y, lo más importante, en condición no ácida, lo que evita la apertura del anillo oxirano. El aceite de soja fue caracterizado por infrarrojo y RMN de 1H and 13C. En dos horas se alcanzó una conversión máxima del 81 % obteniéndose una selectividad del 86 % en grupos epóxidos

  4. The generation of HCl in the system CaCl2-H2O: Vapor-liquid relations from 380-500°C

    Science.gov (United States)

    Bischoff, James L.; Rosenbauer, Robert J.; Fournier, Robert O.

    1996-01-01

    We determined vapor-liquid relations (P-T-x) and derived critical parameters for the system CaCl2-H2O from 380-500??C. Results show that the two-phase region of this system is extremely large and occupies a significant portion of the P-T space to which circulation of fluids in the Earth's crust is constrained. Results also show the system generates significant amounts of HCl (as much as 0.1 mol/kg) in the vapor phase buffered by the liquid at surprisingly high pressures (???230 bars at 380??C, CaCl2: CaCl2 + 2H2O = Ca(OH)2 + 2HCl. We interpret the abundance of HCl in the vapor as due to its preference for the vapor phase, and by the preference of Ca(OH)2 for either the liquid phase or solid. The recent recognition of the abundance of CaCl2 in deep brines of the Earth's crust and their hydrothermal mobilization makes the hydrolysis of CaCl2 geologically important. The boiling of Ca-rich brines produces abundant HCl buffered by the presence of the liquid at moderate pressures. The resultant Ca(OH)2 generated by this process reacts with silicates to form a variety of alteration products, such as epidote, whereas the vapor produces acid-alteration of rocks through which it ascends.

  5. Influence of lipids with hydroxyl-containing head groups on Fe2+ (Cu2+)/H2O2-mediated transformation of phospholipids in model membranes.

    Science.gov (United States)

    Olshyk, Viktoriya N; Melsitova, Inna V; Yurkova, Irina L

    2014-01-01

    Under condition of ROS formation in lipid membranes, free radical reactions can proceed in both hydrophobic (peroxidation of lipids, POL) and polar (free radical fragmentation) parts of the bilayer. Free-radical fragmentation is typical for the lipids containing a hydroxyl group in β-position with respect to an ester or amide bond. The present study has been undertaken to investigate free-radical transformations of phospholipids in model membranes containing lipids able to undergo fragmentation in their polar part. Liposomes from egg yolk lecithin containing saturated or monounsaturated glycero- and sphingolipids were subjected to the action of an HO* - generating system - Fe(2+)(Cu(2+))/H2O2/Asc, and the POL products were investigated. In parallel with this, the effects of monoacylglycerols and scavengers of reactive species on Fe(2+)(Cu(2+))/H2O2/Asc - mediated free-radical fragmentation of phosphatidylglycerols were studied. Hydroxyl-containing sphingolipids and glycerolipids, which undergo free-radical fragmentation under such conditions, manifested antioxidant properties in the model membranes. In the absence of HO groups in the lipid structure, the effect was either pro-oxidant or neutral. Monoacylglycerols slowed down the rate of both peroxidation in the hydrophobic part and free-radical fragmentation in the hydrophilic part of phospholipid membrane. Scavengers of reactive species inhibited the fragmentation of phosphatidylglycerol substantially. Thus, the ability of hydroxyl-containing lipids to undergo free-radical fragmentation in polar part apparently makes a substantial contribution to the mechanism of their protector action.

  6. Synthesis and Crystal Structure of an Inclusion Compound Mn(SCN)2(H2O)4(2C6H12N4

    Institute of Scientific and Technical Information of China (English)

    WANG Wen-Guo; CHEN Chang-Neng; LIU Qiu-Tian

    2005-01-01

    A mononuclear manganese complex Mn(SCN)2(H2O)4(2C6H12N4 (C14H32O4N10MnS2, C6H12N4 = hexamethylenetetramine) has been synthesized. The molecular and crystal structures were determined by single-crystal X-ray diffraction. The crystal is of tetragonal, space group P42/mnm with a = 9.5591(7), b = 9.5591(7), c = 13.8253(15) (A), V = 1263.31(19) (A)3, Z = 2, Mr = 523.56, Dc = 1.376 g/cm3, μ = 0.727 mm-1, F(000) = 550, Rint = 0.0302, T = 293(2) K, R = 0.0380 and wR = 0.1184 for 549 observed reflections with I > 2σ(I). In the crystal the manganese atom is six-coordinated by two nitrogen atoms from isothiocyanato anion and four oxygen atoms from water molecules, completing an octahedral geometry. Hexamethylenetetramine molecules are included in the lattice and connected to Mn(SCN)2(H2O)4 by hydrogen bonding and S...S interac- tions to form a three-dimensional supramolecular architecture.

  7. Malonate-containing manganese(III) complexes: synthesis, crystal structure, and magnetic properties of AsPh4[Mn(mal)2(H2O)2].

    Science.gov (United States)

    Delgado, Fernando S; Kerbellec, Nicolas; Ruiz-Pérez, Catalina; Cano, Joan; Lloret, Francesc; Julve, Miguel

    2006-02-06

    The novel manganese(III) complexes PPh4[Mn(mal)2(H2O)2] (1) and AsPh4[Mn(mal)2(H2O)2] (2) (PPh4+ = tetraphenylphosphonium cation, AsPh4+ = tetraphenylarsonium cation, and H2mal = malonic acid) have been prepared, and the structure of 2 was determined by X-ray diffraction analysis. 2 is a mononuclear complex whose structure is made up of trans-diaquabis(malonato)manganate(III) units and tetraphenylarsonium cations. Two crystallographically independent manganese(III) ions (Mn(1) and Mn(2)) occur in 2 that exhibit elongated octahedral surroundings with four oxygen atoms from two bidentate malonate groups in equatorial positions (Mn(1)-O = 1.923(6) and 1.9328(6) A and Mn(2)-O = 1.894(6) and 1.925(6) A) and two trans-coordinated water molecules in the axial sites (Mn(1)-Ow = 2.245(6) A and Mn(2)-Ow = 2.268(6) A). The [Mn(mal)2(H2O)2]- units are linked through hydrogen bonds involving the free malonate-oxygen atoms and the coordinated water molecules to yield a quasi-square-type anionic layer growing in the ab plane. The shortest intralayer metal-metal separations are 7.1557(7) and 7.1526(7) A (through the edges of the square). The anionic sheets are separated from each other by layers of AsPh4+ where sextuple- and double-phenyl embraces occur. The magnetic behavior of 1 and 2 in the temperature range 1.9-290 K reveals the occurrence of weak intralayer ferromagnetic interactions (J = +0.081(1) (1) and +0.072(2) cm(-1) (2)). These values are compared to those of the weak antiferromagnetic coupling [J = -0.19(1) cm(-1)], which is observed in the chain compound K2[Mn(mal)2(MeOH)2][Mn(mal)2] (3), where the exchange pathway involves the carboxyate-malonate bridge in the anti-syn conformation. The structure of 3 was reported elsewhere. Theoretical calculations on fragment models of 2 and 3 were performed to analyze and substantiate both the nature and magnitude of the magnetic couplings observed.

  8. TiO2/H2O2/UV和TiO2/O3/UV降解对氯苯甲酸和喹啉的试验研究%Degradation of 4-CBA and quinoline by TiO2/H2O2/UV and TiO2/O3/UV systems

    Institute of Scientific and Technical Information of China (English)

    方喜玲; 成捷; 胡兰花; 王小毛; 黄霞; 施汉昌

    2005-01-01

    主要叙述TiO2/H2O2/UV和TiO2/O3/UV体系降解对氯苯甲酸(4-CBA)和喹啉的试验研究.研究表明,(1)在TiO2/H2O2/UV体系里目标物降解速度先随过氧化氢投加量的增加而提高,但超过一定浓度之后便开始下降;(2)在TiO2/O3/UV体系中,目标降解物的反应速度都非常快,且臭氧浓度高的时候降解速度更快;(3)二氧化钛催化剂在TiO2/O3/UV体系中作为积极因素有助于提高反应速率,而在TiO2/H2O2/UV体系是消极因素,会降低反应速率.

  9. Synthesis, characterization, single crystal X-ray structure, EPR and theoretical studies of a new hybrid inorganic-organic compound [Cu(Hdien)2(H2O)2](pnb)4·4H2O and its structural comparison with related [Cu(en)2(H2O)2](pnb)2

    Science.gov (United States)

    Kumar, Santosh; Sharma, Raj Pal; Venugopalan, Paloth; Witwicki, Maciej; Ferretti, Valeria

    2016-11-01

    A new hybrid inorganic-organic compound [Cu(Hdien)2(H2O)2](pnb)4·4H2O (1) (where pnb = p-nitrobenzoate), in which the tridentate ligand diethylenetriamine (dien) shows an unusual coordination behavior acting as a bidentate ligand when present in its monoprotonated form (Hdien+) has been synthesized by the reaction of copper(II) p-nitrobenzoate and slight excess of dien in methanol-water mixture (4:1v/v). Re-crystallization of the violet precipitated product from hot water gave single crystals suitable for X-ray diffraction studies. The newly synthesized compound 1 has been characterized by spectroscopic techniques (UV-Vis, FT-IR, EPR), and theoretical methods (DFT and MRCI/SORCI). Single crystal X-ray structure determination revealed the existence of the cationic species [Cu(Hdien)2(H2O)2]4+, four p-nitrobenzoate as counter anions and four water molecules are present as solvent of crystallization. Packing analyses of title compound as well as of the structurally similar [Cu(en)2(H2O)2](pnb)2,2 has shown similarities in the crystalline architecture that both hybrid inorganic-organic compounds is stabilized by various non-covalent interactions such as N-H⋯O, C-H⋯O, O-H⋯O etc.

  10. Direct Synthesis, Crystal Structures and Thermal Analyses of the Two-Dimensional Cu(ntp)2(H2O)4 Crystal (ntp=2-nitroterephthalate)%二维网状Cu(ntp)2(H2O)4晶体的直接合成、晶体结构和热分解机理研究

    Institute of Scientific and Technical Information of China (English)

    郭金玉; 张同来; 张建国; 刘艳红; 郁开北

    2006-01-01

    用直接法合成了配合物Cu(ntp)2(H2O)4,并测定了其晶体结构.分子式为C16H16CuN2O16.晶体属单斜晶系,C2/c空间群,晶胞参数为a=2.2665(7)nm,b=0.7068(2)nm,c=1.5755(4)nm,β=126.42(1)°.对晶体进行了DSC和TG-DTG热分析,根据结果提出了可能的热分解过程.%The Cu(ntp)2(H2O)4 coordination compound has been synthesized by direct method and its crystal has been cultured and characterized by X-ray single crystal structural analysis. The crystal is formulated as C16H16CuN2O16 and crystallized in monoclinic system, space group C2/c, with a=2.266 5(7) nm, b =0.706 8(2) nm,thermal decomposition mechanism of Cu(ntp)2(H2O)4 is predicted that it loses its four coordinated water molecules followed by a large weight loss and formation of copper oxide on heating. CCDC: 271680.

  11. Key insights into the reacting kinetics of atmospheric pressure plasmas using He +N2 /O2 /CO2 /H2 O/Air mixtures

    Science.gov (United States)

    Murakami, Tomoyuki

    2015-09-01

    A zero dimensional kinetic chemistry computational modeling to identify the important collisional mechanisms and the dominant species in atmospheric pressure plasmas has been developed. This modeling provides an enhanced capability to tailor wide variety of reactive intermediates/species in atmospheric pressure plasmas using He +N2 /O2 /CO2 /H2 O/Air mixtures. The influence of the gas constituent, the gas temperature and the excitation frequency (kHz-, RF-, Pulsed-working) on the complex reacting chemical kinetics is clarified. This work also focuses on the benchmarking between the predictive outputs of this computer-based simulations and the diverse experimental diagnostics with particular emphasis on reactive oxygen/nitrogen intermediates/species. This work was partly supported by KAKENHI Grant Number 24561054.

  12. Positron total cross sections for collisions with O2, H2O and CH4 in energy range from 30 to 3000eV

    Institute of Scientific and Technical Information of China (English)

    Shi De-Heng; Liu Yu-Fang; Sun Jin-Feng; Zhu Zun-Lue; Yang Xiang-Dong

    2005-01-01

    Total (elastic plus inelastic) cross sections (TCSs) for the scattering of positrons by molecules O2, H2O and CH4 in the energy range from 30 to 3000eV are calculated using the additivity rule model at Hartree-Fock level. A complex optical model potential modified by incorporating the concept of bonded atom which takes into considerationthe overlapping effect of electron clouds between two atoms in a molecule is firstly employed for the TCS calculation of positron-molecule scattering. TCSs are quantitatively compared with those obtained in experiments and other theorieswherever available, and good agreement is obtained in the energy range from 30 to 3000eV. It is shown that the additivity rule model together with the modified complex optical model potential is completely suitable for the TCS calculations of the positron-molecule scattering.

  13. Synthesis and Structure of Copper(Ⅱ)Complex [Cu(C5H5N)2(H2O)(C6H5COO)2

    Institute of Scientific and Technical Information of China (English)

    杨瑞娜; 李彩云; 刘应凡; 金斗满; 谌了容

    2001-01-01

    At room temperature,the reaction of dibenzoyl peroxide with metallic copper powder in the presence of pyridine affords the copper(Ⅱ)complex [Cu(C5H5N)2(H2O)-(C6H5COO)2 ].Crystal is monoclinic,Mr=483.002,space group Cc with parameters: a=6.078(4),b=15.879(4),c=23.091(3)A,β=97.61(2)°,V=2209.1(2)A3,Z=4,Dc=1.464g/cm3,μ=10.279 cm-1,F(000)=996,R=0.031,Rw=0.036,1595 reflections with I≥3σ(Ⅰ)were considered to be observed.Each copper(Ⅱ)ion is coordinated by two monodentate benzoate ligands,two pyridines and one water molecule.The complex is also characterized by its IR,XPS and thermal properties.

  14. Effect of heat treatment on UV-laser-induced positive ion desorption in CaHPO4.2H2O

    Science.gov (United States)

    Kawaguchi, Y.; Dawes, M. L.; Langford, S. C.; Dickinson, J. T.

    We have investigated KrF excimer-laser-induced positive ion desorption from single-crystal brushite (CaHPO4.2H2O), a model biomineral containing water, and we show the effect of heat treatment on ion desorption. Time-of-flight peaks of Ca+ desorption from the heated-cleaved surface are similar to those from as-cleaved ones, but the ion intensity is 2 to 4 orders of magnitude larger. In addition to Ca+, desorption of CaO+, PO+, and P+ from the heated surface is also strongly enhanced. The heated-cleaved surface shows rough, platelet-like fine structures due to recrystallization. Surface defects created during recrystallization strongly couple with the 5 eV photons and dramatically enhance ion desorption.

  15. Pulsed laser positive ion desorption from a model hydrated inorganic crystal (CaHPO 4·2H 2O) at 248 nm

    Science.gov (United States)

    Dawes, M. L.; Langford, S. C.; Dickinson, J. T.

    1998-05-01

    We examine the laser-induced positive ion emission of a typical, wide band gap, hydrated inorganic single crystal, CaHPO 4·2H 2O (brushite), at 248 nm (KrF excimer) in vacuum. As-grown brushite is quite resistant to laser damage and yields little ion emission at fluences below 1 J/cm 2. In the presence of surface damage by abrasion or heating-induced transformations, intense laser-induced ion emission appears at lower fluences. The ion energy and fluence dependence are consistent with a defect mediated, multiple photon emission mechanism. In particular, the transport of hydrated Ca + to the surface, followed by adsorption at anion defects (and removal of water by evaporation), can provide an ideal environment for ion emission. The implications with regard to the UV laser ablation of hydrated environmental and biological minerals are discussed.

  16. An Investigation of the Adsorption Characteristics of 5'ATP and 5'AMP onto the Surface of Caso4 x 2H2O

    Science.gov (United States)

    Calderon, J.; Sweeney, M. A.

    1984-01-01

    A model has been proposed in which solid surfaces can act as a site for cataletic activity of condensation reactions for certain biomolecules. From this model, the adsorption characteristics of 5'ATP and 5'AMP onto the surface of CaSO4.2H2O was chosen for study. It has been proven that 5'ATP and 5'AMP do adsorb onto the surface of CaSO4. Studies were then made to determine the dependence of absorption versus time, concentration, ionic strength and pH. It was found that the adsorption of the nucleotides is highly pH dependent, primarily determined by the phosphate acid groups of the nucleic acid molecule. From this investigation, the data obtained is discussed in relation to the model for the prebiotic earth.

  17. New Supramolecular Complex Assembled through Hydrogen Bonds.Crystal Structure of Co(PMBP-tsc)2·2DMF·2H2O

    Institute of Scientific and Technical Information of China (English)

    UU,Lang(刘浪); JIA,Dian-Zeng(贾殿赠); QIAO,Yong-Min(乔永民); YU,Kai-Bei(郁开北)

    2002-01-01

    The structure of the complex [Co(PMBP-tsc)2.2DMF@2H2O]( PMBP-tsc= 1-phenyl-3-methyl-4-benzoylpyrazol-5-one-thiosemicarbazone) has been determined by X-ray crystallography. It crystallizes in the orthorhombic system, space group Pna21, with lattice parameters a=2.1170(3) nm, b =1.2780(10) nm, c = 1.8956(2) nm, V= 4.5258(9) nm3 and Z=4. The structure shows that Co2+ in the complex is hexacoordinated with a distorted octahedral coordination sphere.The water molecules bridge the adjacent stacks through hydrogen bonds and lead to supramolecular formation with three-dimensional network structure.

  18. Single-crystalline hyperbranched nanostructure of iron hydroxyl phosphate Fe5(PO4)4(OH)3·2H2O for highly selective capture of phosphopeptides.

    Science.gov (United States)

    Chen, Qun; Wei, Chengzhen; Zhang, Yizhou; Pang, Huan; Lu, Qingyi; Gao, Feng

    2014-01-17

    Single-crystalline hyperbranched nanostructures of iron hydroxyl phosphate Fe5(PO4)4(OH)3·2H2O (giniite) with orthorhombic phase were synthesized through a simple route. They have a well-defined dendrite fractal structure with a pronounced trunk and highly ordered branches. The toxicity test shows that the hyperbranched nanostructures have good biocompatibility and low toxicity level, which makes them have application potentials in life science. The study herein demonstrated that the obtained hyperbranched giniite nanostructures show highly selective capture of phosphopeptides and could be used as a kind of promising nanomaterial for the specific capture of phosphopeptides from complex tryptic digests with the detection of MALDI-TOF mass spectrometry.

  19. Preparation, Characterization and Properties of Ag(Ⅰ) Coordination Polymer [Ag2(bpp) 2(H2O)]·pydc·7H2O

    Institute of Scientific and Technical Information of China (English)

    GUO, Chunyan; WEN, Guilin; WANG, Yaoyu; FU, Aiyun; LERMONTOVA, ElmiraKh; SHI, Qizhen

    2009-01-01

    A new coordination polymer, [Ag2(bpp)2(H2O)]·pydc·7H2O (1), derived from the ligand pyridine-3,5- dicarboxylic acid (H2pydc), has been obtained through a hydrothermal technique [bpp=1,3-bis(4-pyridyl)propane]. Its single crystal structure has been determined by X-ray crystallography. A 2D sheet containing (H2O)12 water units was formed. Interestingly, each pydc dianion bridged two (H2O)12 units and two free water molecules in the con- struction of 2D hydrogen-bonding sheets. Additionally, fluorescent properties, TG analysis, and PXRD for complex 1 were also measured and discussed.

  20. Magnetic susceptibility and Mössbauer studies of [FeX3](ClO4)2.H2O with X = bpz, bpy, phen or tpy

    Science.gov (United States)

    Ho, J. C.; Hamdeh, H. H.; Kirgan, R.; Rillema, D. P.

    2008-03-01

    Magnetic studies have been made on several tris-chelated iron complex compounds [FeX3](ClO4)2.H2O with aromatic nitrogen heterocycle ligands X = bpz (2,2'-bipyrazine), bpy (2,2'-bipyridine), phen (1,10-phenanthroline) or tpy (2,2':6,2''-terpyridine). SQUID data (2-300 K and 0.01-1 T) yielded small effective magnetic moments, which are characteristic of low-spin Fe(II), in agreement with the isomer shift and quadrupole splitting values from Mössbauer measurements (4-300 K, 0-5 T). Meanwhile, apart from the expected diamagnetism, a positive term of temperature-independent paramagnetic susceptibility prevails in most cases.

  1. Synthesis and Crystal Structure of a Cyano-bridged Bimetallic Complex K3(TMS)2(H2O)2Cr(CN)6 [TMS = Tetramethylene Sulfone

    Institute of Scientific and Technical Information of China (English)

    CHEN Wei; CHE Yun-Xia; ZHENG Ji-Min

    2005-01-01

    The cyano-bridged bimetallic complex K3(TMS)2(H2O)2Cr(CN)6 with three- dimensional microporous structure was synthesized and characterized. The title complex (C14H20CrK3N, Mr = 601.78) crystallizes in monoclinic, space group C2/c with a = 14.357(4), b = 9.331(3), c = 19.180(6)(A), β = 96.754(5)o, V = 2551.6(13) (A)3, Z = 4, Dc = 1.567 g/m3, μ(MoKα) = 1.141 mm-1, F(000) = 1228, the final R = 0.0440 and wR = 0.0990 for 1760 observed reflections (I > 2σ(I)). In the crystal, two [Cr(CN) 6]3- units, four K+ ions and two oxygen atoms of two TMS molecules are linked to form a sixteen-membered ring and an extended three-dimensional structure.

  2. Demonstration of diet-induced decoupling of fatty acid and cholesterol synthesis by combining gene expression array and 2H2O quantification.

    Science.gov (United States)

    Jensen, Kristian K; Previs, Stephen F; Zhu, Lei; Herath, Kithsiri; Wang, Sheng-Ping; Bhat, Gowri; Hu, Guanghui; Miller, Paul L; McLaren, David G; Shin, Myung K; Vogt, Thomas F; Wang, Liangsu; Wong, Kenny K; Roddy, Thomas P; Johns, Douglas G; Hubbard, Brian K

    2012-01-15

    The liver is a crossroad for metabolism of lipid and carbohydrates, with acetyl-CoA serving as an important metabolic intermediate and a precursor for fatty acid and cholesterol biosynthesis pathways. A better understanding of the regulation of these pathways requires an experimental approach that provides both quantitative metabolic flux measurements and mechanistic insight. Under conditions of high carbohydrate availability, excess carbon is converted into free fatty acids and triglyceride for storage, but it is not clear how excessive carbohydrate availability affects cholesterol biosynthesis. To address this, C57BL/6J mice were fed either a low-fat, high-carbohydrate diet or a high-fat, carbohydrate-free diet. At the end of the dietary intervention, the two groups received (2)H(2)O to trace de novo fatty acid and cholesterol synthesis, and livers were collected for gene expression analysis. Expression of lipid and glucose metabolism genes was determined using a custom-designed pathway focused PCR-based gene expression array. The expression analysis showed downregulation of cholesterol biosynthesis genes and upregulation of fatty acid synthesis genes in mice receiving the high-carbohydrate diet compared with the carbohydrate-free diet. In support of these findings, (2)H(2)O tracer data showed that fatty acid synthesis was increased 10-fold and cholesterol synthesis was reduced by 1.6-fold in mice fed the respective diets. In conclusion, by applying gene expression analysis and tracer methodology, we show that fatty acid and cholesterol synthesis are differentially regulated when the carbohydrate intake in mice is altered.

  3. Threshold collision-induced dissociation of Sr(2+)(H(2)O)(x) complexes (x=1-6): An experimental and theoretical investigation of the complete inner shell hydration energies of Sr(2+).

    Science.gov (United States)

    Carl, D R; Chatterjee, B K; Armentrout, P B

    2010-01-28

    The sequential bond energies of Sr(2+)(H(2)O)(x) complexes, where x=1-6, are determined by threshold collision-induced dissociation using a guided ion beam tandem mass spectrometer equipped with an electrospray ionization source. The electrospray source produces an initial distribution of Sr(2+)(H(2)O)(x) complexes, where x=6-9. Smaller Sr(2+)(H(2)O)(x) complexes, where x=1-5, are accessed using a recently developed in-source fragmentation technique that takes place in the high pressure region of a rf-only hexapole ion guide. This work constitutes the first experimental study for the complete inner shell of any multiply charged ion. The kinetic energy dependent cross sections are determined over a wide energy range to monitor all possible dissociation products and are modeled to obtain 0 and 298 K binding energies for loss of a single water molecule. These binding energies decrease monotonically for the Sr(2+)(H(2)O) complex to Sr(2+)(H(2)O)(6). Our experimental results agree well with previous literature results obtained by equilibrium and kinetic studies for x=5 and 6. Because there has been limited theory for the hydration of Sr(2+), we also present an in-depth theoretical study on the energetics of the Sr(2+)(H(2)O)(x) systems by employing several levels of theory with multiple effective core potentials for Sr and different basis sets for the water molecules.

  4. 糖精铜水合物[Cu(C7H4NO3S)2(H2O)4]·2H2O的合成及晶体结构%Synthesis and Crystal Structure of Tetraaquabis(saccharinato-N)Copper( Ⅱ ) Dihydrate Compound [Cu(C7H4NO3S)2 (H2O)4]· 2H2O

    Institute of Scientific and Technical Information of China (English)

    曹云丽; 李青彬; 张爽爽

    2012-01-01

    首次以糖精钠、丙氨酸和硫酸铜为原料合成得到糖精铜蓝色块状晶体,采用红外光谱、X-射线单晶衍射对配合物的晶体结构进行了表征.证明该晶体属单斜晶系,空间群为P21/c,晶胞参数为:a=8,4012(19)A,b=16.3605(18)(A),c=7.3479(16)(A),a=90°,β=100.84(2)°,V=991.49(15)(A)3,Z=2,Dc=1.794 g·cm-3,F(000)=550,R=0.0309.结构分析表明,中心Cu2+与4个O原子和2个N原子配位,处于四角双锥八面体配位环境中,4个水分子在赤道平面上与Cu2+配位,晶胞中还包含有2个游离的结晶水,形成了含6个水分子的结晶物.%Tetraaquabis(saccharinato-N) copper(Ⅱ) dihydrate compound [Cu(C7 H4 NO3 S)2 ( H2O)4] ·2H2O is synthesized by using saccharin sodium, alanine, and copper sulfate as raw materials. And its crystal structure is determined by infrared spectrometry and X-ray diffraction single crystal analysis. The crystal is of monoclinic,space group P21/c,a = 8. 4012(19)A,b=16. 3605(18)A,c=7. 3479(16) A,α = 90°,β=100. 84(2)°,V = 991. 49(15)A3,Z=2,Dc= 1.794 g· cm-3,F(000) = 550,R = 0, 0309. Center Cu2+ is located in the four-cor-ner bipyramid coordination environment with coordination of four atoms 0 and two atoms N. Four molecules H2O coordinate to Cu2+ above the equatorial plane,and the crystal cell contains two free crystal water molecules, so it forms the six-water crystal compound.

  5. 由己二酸根桥联的新颖双U形四核铜配合物:[Cu4(phen)4(NO3)2(H2O)2(adip)4/4(Hadip)4/2](NO3)2·2H2O%A Novel Adipato-Bridged Dual U-Shaped Tetranuclear Cu(Ⅱ)Complex:[Cu4(phen)4(NO3)2(H2O)2(adip)4/4(Hadip)4/2](NO3)2·2H2O

    Institute of Scientific and Technical Information of China (English)

    解庆范; 陈延民; 黄妙龄; 林碧洲

    2008-01-01

    邻菲罗啉、己二酸和硝酸铜在水溶液中反应得到一种新颖的四核铜配合物[Cu4(phen)4(NO3)2(H2O)2-(adip)4/4(Hadip)4/2](NO3)2·2H2O(其中H2adip=己二酸),并经元素分析,IR,UV,TG和X射线单晶衍射分析表征.该配合物晶体属三斜晶系,P-1空间群,a=1.0146(2)nm,6=1.0261(2)nm,c=1.8285(4)nm,a=91.66(3)°,β=92.19(3)°,γ=112.76(3)°,V=1.7520(6)nm3,Z=1,Dc=1.639 g/cm3,c66H66Cu4N12O28,Mr=1729.47,F(000)=886,μ=1.294mm-1,R1和wR2分别为0.0447和0.1141.己二酸根通过4个羧基O将两个U形双核亚单元联接成具有一个对称中心的双U形四核结构,其中每个U型亚单元包含晶体学上不对称的2个Cu(Ⅱ)原子.每个Cu(Ⅱ)离子均处于畸变的四方锥配位环境,除与己二酸氢根(Hadip)、己二酸根(adip)和邻菲罗啉(Phen)的N,O配位形成锥底平面外,其中的1个Cu(Ⅱ)与水配位,而另一个Cu(Ⅱ)则与硝酸根配位.配合物晶体结构中存在着广泛的氢键和π…π作用.

  6. Face-Centred-Cubic Artificial Opal Embedded with CdS Quantum Dots

    Institute of Scientific and Technical Information of China (English)

    徐岭; 李明海; 张宇; 马懿; 徐骏; 黄信凡; 陈坤基

    2002-01-01

    Highly monodispersed colloidal silica spheres in sub-micrometre size with distribution standard deviation less than 5% were synthesized by a chemical method. Using the self-crystallization of the silica spheres, we successfully obtained the three-dimensional close-packed face-centred-cubic silica matrices and artificial opals. Then,a colloidal photonic crystal embedded with CdS quantum dots (QDs) was also chemically prepared by using artificial opals as a template. A reflection spectra study reveals that both artificial opals with and without CdS QDs possess (111) directional photonic bandgap features.

  7. Experimental investigation of the complete inner shell hydration energies of Ca2+: threshold collision-induced dissociation of Ca(2+)(H2O)x Complexes (x = 2-8).

    Science.gov (United States)

    Carl, Damon R; Armentrout, P B

    2012-04-19

    The sequential bond energies of Ca(2+)(H(2)O)(x) complexes, where x = 1-8, are measured by threshold collision-induced dissociation (TCID) in a guided ion beam tandem mass spectrometer. From an electrospray ionization source that produces an initial distribution of Ca(2+)(H(2)O)(x) complexes where x = 6-8, complexes down to x = 2 are formed using an in-source fragmentation technique. Ca(2+)(H(2)O) cannot be formed in this source because charge separation into CaOH(+) and H(3)O(+) is a lower energy pathway than simple water loss from Ca(2+)(H(2)O)(2). The kinetic energy dependent cross sections for dissociation of Ca(2+)(H(2)O)(x) complexes, where x = 2-9, are examined over a wide energy range to monitor all dissociation products and are modeled to obtain 0 and 298 K binding energies. Analysis of both primary and secondary water molecule losses from each sized complex provides thermochemistry for the sequential hydration energies of Ca(2+) for x = 1-8 and the first experimental values for x = 1-4. Additionally, the thermodynamic onsets leading to the charge separation products from Ca(2+)(H(2)O)(2) and Ca(2+)(H(2)O)(3) are determined for the first time. Our experimental results for x = 1-6 agree well with previously calculated binding enthalpies as well as quantum chemical calculations performed here. Agreement for x = 1 is improved when the basis set on calcium includes core correlation.

  8. Threshold collision-induced dissociation of hydrated magnesium: experimental and theoretical investigation of the binding energies for Mg(2+)(H2O)x complexes (x=2-10).

    Science.gov (United States)

    Carl, Damon R; Armentrout, Peter B

    2013-03-18

    The sequential bond energies of Mg(2+)(H2O)x complexes, in which x=2-10, are measured by threshold collision-induced dissociation in a guided ion beam tandem mass spectrometer. From an electrospray ionization source that produces an initial distribution of Mg(2+)(H2O)x complexes in which x=7-10, complexes down to x=3 are formed by using an in-source fragmentation technique. Complexes smaller than Mg(2+)(H2O)3 cannot be formed in this source because charge separation into MgOH(+)(H2O) and H3O(+) is a lower-energy pathway than simple water loss from Mg(2+)(H2O)3. The kinetic energy dependent cross sections for dissociation of Mg(2+)(H2O)x complexes, in which x=3-10, are examined over a wide energy range to monitor all dissociation products and are modeled to obtain 0 and 298 K binding energies. Analysis of both primary and secondary water molecule losses from each sized complex provides thermochemistry for the sequential hydration energies of Mg(2+) for x=2-10 and the first experimental values for x=2-4. Additionally, the thermodynamic onsets leading to the charge-separation products from Mg(2+)(H2O)3 and Mg(2+)(H2O)4 are determined for the first time. Our experimental results for x=3-7 agree well with quantum chemical calculations performed here and previously calculated binding enthalpies, as well as previous measurements for x=6. The present values for x=7-10 are slightly lower than previous experimental results and theory, but within experimental uncertainties.

  9. Synthesis and Crystal Structure of an Azide Bridged Binuclear Zinc(Ⅱ) Dimer Containing Taurine Schiff Base [Zn2(C8H9N2O3S)2·(N3)2·(H2O)2]2·2H2O

    Institute of Scientific and Technical Information of China (English)

    JIANG Yi-Min; LI Jia-Ming; XIE Fu-Qing; WANG Yan-Fei

    2006-01-01

    The title complex [Zn2L2(N3)2(H2O)2]·2H2O (L = N-(2-pyridylmethylidene) taurine)has been synthesized in a methanol-water solution. The crystal belongs to monoclinic, space group P21/c with a = 15.8064(10), b = 10.5015(5), c = 17.3193(11) (A), β = 111.314(2)°, V = 2678.2(3) (A)3, C16H26N10O10S2Zn2, Mr = 713.33, Z = 4, Dc = 1.769 g/cm3, μ = 2.017 mm-1 and F(000) =1456. The asymmetric unit consists of two half-molecules of the complex and two water molecules.Four N and two O atoms form the coordination environment of each Zn atom, resulting in a distorted octahedral configuration. The two halves of each independent dimer are related by a crystallographic inversion centre, which lies at the centre of the ring formed by two Zn atoms and the coordinating the ac plane.

  10. Hydrous melting and partitioning in and above the mantle transition zone: Insights from water-rich MgO-SiO2-H2O experiments

    Science.gov (United States)

    Myhill, R.; Frost, D. J.; Novella, D.

    2017-03-01

    Hydrous melting at high pressures affects the physical properties, dynamics and chemical differentiation of the Earth. However, probing the compositions of hydrous melts at the conditions of the deeper mantle such as the transition zone has traditionally been challenging. In this study, we conducted high pressure multianvil experiments at 13 GPa between 1200 and 1900 °C to investigate the liquidus in the system MgO-SiO2-H2O. Water-rich starting compositions were created using platinic acid (H2Pt(OH)6) as a novel water source. As MgO:SiO2 ratios decrease, the T -XH2O liquidus curve develops an increasingly pronounced concave-up topology. The melting point reduction of enstatite and stishovite at low water contents exceeds that predicted by simple ideal models of hydrogen speciation. We discuss the implications of these results with respect to the behaviour of melts in the deep upper mantle and transition zone, and present new models describing the partitioning of water between the olivine polymorphs and associated hydrous melts.

  11. Variscite (AlPO4 2H2O from Cioclovina Cave (Sureanu Mountains, Romania: a tale of a missing phosphate

    Directory of Open Access Journals (Sweden)

    Bogdan P. Onac

    2004-04-01

    Full Text Available Recent investigations on a phosphatized sediment sequence in the Cioclovina Cave led to the identification of a second occurrence in Romania (first time in the cave environment of variscite, AlPO4·2H2O. The mineral exists as dull-white, tiny crusts and veinlets within the thick argillaceous material accumulated on the cave floor. Under scanning electron microscope (SEM variscite appears as subhedral to euhedral micron-size crystals. The {111} pseudo-octahedral form is rather common. Variscite was further characterized by means of X-ray diffraction, thermal, vibrational FT-IR and FT-Raman spectroscopy, and by SEM energy-dispersive spectrometry (EDS. The calculated orthorhombic cell parameters are a = 9.823(4, b = 8.562(9, c = 9.620(5 Å, and V = 809.167(6 Å3. The ED spectrum of variscite shows well-resolved Al and P lines confirming thus the presence of the major elements in our compound. The formation of variscite is attributed to the reaction between the phosphate-rich leachates derived from guano and the underlying clay sediments.

  12. Gypsum (CaSO4·2H2O Scaling on Polybenzimidazole and Cellulose Acetate Hollow Fiber Membranes under Forward Osmosis

    Directory of Open Access Journals (Sweden)

    Tai-Shung Chung

    2013-11-01

    Full Text Available We have examined the gypsum (CaSO4·2H2O scaling phenomena on membranes with different physicochemical properties in forward osmosis (FO processes. Three hollow fiber membranes made of (1 cellulose acetate (CA, (2 polybenzimidazole (PBI/polyethersulfone (PES and (3 PBI-polyhedral oligomeric silsesquioxane (POSS/polyacrylonitrile (PAN were studied. For the first time in FO processes, we have found that surface ionic interactions dominate gypsum scaling on the membrane surface. A 70% flux reduction was observed on negatively charged CA and PBI membrane surfaces, due to strong attractive forces. The PBI membrane surface also showed a slightly positive charge at a low pH value of 3 and exhibited a 30% flux reduction. The atomic force microscopy (AFM force measurements confirmed a strong repulsive force between gypsum and PBI at a pH value of 3. The newly developed PBI-POSS/PAN membrane had ridge morphology and a contact angle of 51.42° ± 14.85° after the addition of hydrophilic POSS nanoparticles and 3 min thermal treatment at 95 °C. Minimal scaling and an only 1.3% flux reduction were observed at a pH value of 3. Such a ridge structure may reduce scaling by not providing a locally flat surface to the crystallite at a pH value of 3; thus, gypsum would be easily washed away from the surface.

  13. Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

    Science.gov (United States)

    Bandura, A V; Sofo, J O; Kubicki, J D

    2006-04-27

    Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

  14. Synthesis and Crystal Structure of Co(DMSO)2(H2O)2(SCN)2 with One-dimensional Hydrogen-bonded Structure (DMSO = Dimethylsulfoxide)

    Institute of Scientific and Technical Information of China (English)

    WEI Rong-Min; CHE Yun-Xia; ZHENG Ji-Min

    2006-01-01

    The title complex Co(DMSO)2(H2O)2(SCN)2 has been prepared and structurally characterized. It crystallizes in monoclinic, space group P21/n with a = 5.1981(9), b = 11.944(2), c = 12.646(2) (A), β = 98.686(2)°, V = 776.2(2) (A)3, C6H16CoN2O4S4, Mr = 367.38, Z = 2, Dc = 1.572 g/cm3, F(000) = 378 and μ(MoKa) = 1.646 mm-1. The structure was refined to R = 0.0232 and wR = 0.0645 for 1241 observed reflections with I > 2σ(I). In the title complex, each Co(II) atom is octahedrally coordinated by four O atoms from two DMSO ligands and two water molecules as well as two N atoms from SCN-ions. The title molecules are connected to each other through intermolecular hydrogen bonds to form a 1-D structure extended by eight-membered Co2O4H2 rings.

  15. Solvothermal Synthesis and Structure Characterization of a 3D Hydrogen-bonded Copper Compound [Cu(H2dhpmc)2]·2H2O

    Institute of Scientific and Technical Information of China (English)

    罗军华; 洪茂椿; 赵颖隽; 曹荣; 翁家宝

    2002-01-01

    The solvothermal reaction of H3dhpmc (H3dhpmc = 2, 4-dihydroxypyrimidine- 5-carboxylic acid), CuCl2·H2O and NaVO3 results in the formation of a discrete mononuclear Cu(Ⅱ) complex [Cu(H2dhpmc)2]·2H2O. It crystallizes in monoclinic system, space group P21/c with a = 5.0497(9), b = 10.0196(6), c = 13.715(2) (A。), β = 96.237(1)°, V = 689.8(2) (A。)3, Z = 2, Dc = 1.973 g/cm3, μ = 1.654 mm-1, F(000) = 414, R = 0.0736 and wR = 0.1351. Each Cu(Ⅱ) is coordinated to four oxygen atoms of two 2, 4-dihydroxypyrimidine-5-carboxylic acid ligands in the equatorial position and two oxygen atoms of two water molecules in the axial position to form an axially elongated octahedral geometry. The title complex is further linked into a three-dimensional structure through the weak interactions of hydrogen bonds between the oxygen atoms and the nitrogen atoms.

  16. Hydrothermal Synthesis and Structure Characterization of Compound Zn(Hpydc)2(H2O) (pydc=pyridine-2,5-dicarboxylate)①

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The hydrothermal reaction of ZnO, H3PO4(85%), (H2NCH2CH2)2NH and H2pydc results in the formation of a discrete mononuclear zinc(II) complex Zn(Hpydc)2(H2O). It crystallizes in monoclinic space group C2/c with a = 17.9947(8), b = 7.1875(3), c = 12.5895(4) (, ( = 110.802(2)o, V = 1522.14(10) (3, Z = 4, Mr = 415.61, (C14H10N2O9Zn), Dc = 1.814g/cm3, μ = 16.71cm-1, F(000) = 840, R = 0.0505, wR = 0.1144. Each zinc(II) is coordinated to two nitrogen and three oxygen atoms of which two nitrogen and two oxygen atoms are from two pydc ligands, and one oxygen atom from the coordinated water molecule to form an irregular polyhedral geometry. The complex is linked further into a three-dimensional structure through the weak interactions of hydrogen bonds between the two oxygen atoms. IR spectrum of the complex is also discussed.

  17. Synthesis, Crystal Structure and Electrochemical Properties of a One-dimensional Chain Coordination Polymer [Mn(phen)(2,4,6-TMBA)2(H2O)]n

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A one-dimensional chain-like coordination polymer [Mn(phen)(2,4,6-TMBA)2(H2O)]n has been synthesized from 2,4,6-trimethylbenzoic acid, 1,10-phenanthioline and anhydrous manganese(Ⅱ) sulfate and then characterized. Crystal data for this complex: tetragonal, space group I41, a = 2.05643(16), b = 2.05643(16), c = 1.3939(2) nm, V= 5.8946(11) nm3, Mr = 579.54, Z = 8, Dc = 1.306 g/cm3, λ(MoKα) = 0.490 mm-1, F(000) = 2424, S = 0.985, the final R = 0.0411 and wR = 0.0950. The Flack factor is -0.01(2). The crystal structure shows that two neighboring man-ganese(Ⅱ) ions are linked together by one bridge-chelating 2,4,6-trimethylbenzoic group, forming a one-dimensional chain structure. The manganese(Ⅱ) ion is coordinated with two nitrogen atoms of one 1,10-phenanthroline, three oxygen atoms from three 2,4,6-trimethylbenzoic acids and one water oxygen atom, giving a distorted octahedral coordination geometry. The cyclic voltametric behavior of the complex was also investigated.

  18. Synthesis and Crystal Structure of a New Mononuclear Copper(Ⅱ) Complex: [Cu(BMI)4(SO4)]·DMF·2H2O

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A new copper(II) complex, [Cu(BMI)4(SO4)]·DMF·2H2O (BMI = benzimida- zole), has been synthesized by the treatment of CuCN with 2-mercaptobenzimidazole in the presence of 1,10-phenanthroline, and characterized by single-crystal X-ray diffraction. It crystalli- zes in monoclinic, space group P21/n with a = 17.6260(4), b = 11.1252(3), c = 18.6573(4)(A),β = 107.9010(10)°, V = 3481.45(14)(A)3, Z = 4, C31H35CuN9O7S, Mr = 741.28, F(000) = 1540, Dc = 1.414 g/cm3, μ = 0.746 mm-1, the final R = 0.0649 and wR = 0.1609 for 4382 observed reflections with I > 2σ(I). The Cu(II) atom is coordinated by five unidentate ligands (one sulfate and four benzimidazole ligands) generated in situ, displaying a slightly distorted square pyramid geometry.

  19. Hydrothermal Synthesis and Structure of a Copper(II) Complex, [Cu(4,4'-bpy)(H2O)3]SO4·2H2O

    Institute of Scientific and Technical Information of China (English)

    林碧洲; 刘培德

    2003-01-01

    The title complex [Cu(4,4'-bpy)(H2O)3]SO4@2H2O (Mr = 405.86) was synthesized under hydrothermal conditions and its crystal structure has been determined by X-ray diffraction. It crystallizes in the hexagonal system, space group P61 with a = 11.1870(4), c = 21.578(1)(A°), V = 2338.6(2)(A°)3, Dc = 1.729 g/cm3, Z = 6, ((MoKα) = 1.583 mm-1 and F(000) = 1254. The final R and wR are 0.0253 and 0.0416 for 1458 observed reflections with I≥2((I), respectively. It was revealed that the square pyramidal Cu(II) sites are linked through 4,4'-bipyridine groups, forming infinite one-dimensional chains, with the sulfate anions and lattice water molecules occupying the inter-chain positions. During the electrostatic interactions, there exist O...O hydrogen bonds and π-πstacking interactions between the parallel aromatic bipy rings in the structure.

  20. Corrosion of 310 stainless steel in H2-H2O-H2S gas mixtures: Studies at constant temperature and fixed oxygen potential

    Science.gov (United States)

    Rao, D. B.; Jacob, K. T.; Nelson, H. G.

    1981-01-01

    Corrosion of SAE 310 stainless steel in H2-H2O-H2S gas mixtures was studied at a constant temperature of 1150 K. Reactive gas mixtures were chosen to yield a constant oxygen potential of approximately 6 x 10 to the minus 13th power/cu Nm and sulfur potentials ranging from 0.19 x 10 to the minus 2nd power/cu Nm to 33 x 10 to the minus 2nd power/cu Nm. The kinetics of corrosion were determined using a thermobalance, and the scales were analyzed using metallography, scanning electron microscopy, and energy dispersive X-ray analysis. Two corrosion regimes, which were dependent on sulfur potential, were identified. At high sulfur potentials (p sub S sub 2 less than or equal to 2.7 x 10 to the minus 2nd power/cu Nm) the corrosion rates were high, the kinetics obeyed a linear rate equation, and the scales consisted mainly of sulfide phases similar to those observed from pure sulfication. At low sulfur potentials (P sub S sub 2 less than or equal to 0.19 x 10 to the minus 2nd power/cu Nm) the corrosion rates were low, the kinetics obeyed a parabolic rate equation, and scales consisted mainly of oxide phases.

  1. Influence of some foreign metal ions on crystal growth kinetics of brushite (CaHPO 4·2H 2O)

    Science.gov (United States)

    Rosa, Silvia; Lundager Madsen, Hans E.

    2010-10-01

    Brushite, CaHPO 4·2H 2O, has been precipitated at 25 °C in the presence of Mg 2+, Ba 2+ or Cu 2+ at concentrations up to 0.5 mM. When initial pH is sufficiently low to exclude nanocrystalline apatite as the initial solid phase, overall crystal growth rate may be determined from simple mass crystallization by recording pH as function of time. A combination of surface nucleation (birth-and-spread) and spiral (BCF) growth was found. Edge free energy was determined from the former contribution and was found to be a linear function of chemical potential of the additive, indicating constant adsorption over a wide range of additive concentrations. Average distances between adsorbed additive ions as calculated from slopes of plots are compatible with lattice parameters of brushite: 0.54 nm for Mg 2+, 0.43 nm for Ba 2+ and 0.86 nm for Cu 2+. With the latter a sharp decrease in growth rate occurred early in the crystallization process, followed by an equally sharp increase to the previous level. When interpreted in terms of the Cabrera-Vermilyea theory of crystal growth inhibition, the results are consistent with an average distance between Cu ions of 0.88 nm, in perfect agreement with the above value.

  2. Study of Protonic Mobility in CaHPO 4·2H 2O (Brushite) and CaHPO 4(Monetite) by Infrared Spectroscopy and Neutron Scattering

    Science.gov (United States)

    Tortet, L.; Gavarri, J. R.; Nihoul, G.; Dianoux, A. J.

    1997-08-01

    We report the first quasi-elastic neutron scattering analysis of proton mobility in the solid electrolyte CaHPO4·2H2O (brushite). We have studied this hydrated phosphate, in powder state, from 190 to 520 K, using an incident wavelength of 5.12 Å. The time of flight spectra are converted inS(Q,ω) structure factor and inelastic frequency distributionP(Q,ω) in the energy range 0-200 meV (0-1600 cm)-1. A quasi-elastic contribution is clearly evidenced above room temperature; it is fitted with a jump model, involving hydrogen bonds. The quasi-elastic and inelastic scattering data are compared with FTIR results. Two kinds of motions are determined: jumps of acidic protons on hydrogen bonds and vibrations of lattice water molecules associated with the motion of their hydrogen atom on hydrogen bonds (Ea≈0.145 eV). Above 450 K the dehydration of the compound is accompanied by the appearance of a long-range diffusive motion and by the disappearance of some low-frequency inelastic bands.

  3. A Raman spectroscopic study of the mono-hydrogen phosphate mineral dorfmanite Na 2(PO 3OH)·2H 2O and in comparison with brushite

    Science.gov (United States)

    Frost, Ray L.; Palmer, Sara J.; Xi, Yunfei

    2011-11-01

    Aspects of the molecular structure of the mineral dorfmanite Na 2(PO 3OH)·2H 2O were determined by Raman spectroscopy. The mineral originated from the Kedykverpakhk Mt., Lovozero, Kola Peninsula, Russia. Raman bands are assigned to the hydrogen phosphate units. The intense Raman band at 949 cm -1 and the less intense band at 866 cm -1 are assigned to the PO 3 and POH stretching vibrations. Bands at 991, 1066 and 1141 cm -1 are assigned to the ν3 antisymmetric stretching modes. Raman bands at 393, 413 and 448 cm -1 and 514, 541 and 570 cm -1 are attributed to the ν2 and ν4 bending modes of the HPO 4 units, respectively. Raman bands at 3373, 3443 and 3492 cm -1 are assigned to water stretching vibrations. POH stretching vibrations are identified by bands at 2904, 3080 and 3134 cm -1. Raman spectroscopy has proven very useful for the study of the structure of the mineral dorfmanite.

  4. Hydrothermal Synthesis and Thermal Analyses of an Infinite Three-dimensional Coordination Polymer Based on Formic Acid: [Zn(HCOO)2(H2O)2]∞

    Institute of Scientific and Technical Information of China (English)

    GUO Jin-Yu; ZHANG Tong-Lai; ZHANG Jian-Guo

    2006-01-01

    The coordination polymer [Zn(HCOO)2(H2O)2]∞ has been synthesized using hydrothermal method and characterized by X-ray single crystal diffraction, elemental analysis, FTIR spectroscopy and TG-DTG analyses. The coordination polymer crystallizes in monoclinic, P21/c space group with crystal parameters of a=0.8688(1) nm, b=0.7143(6) nm, c=0.9305(2) nm, β=97.61(5)°, V=0.5724(2) nm3, Z=4, μ(Mo Kα)=42.50 cm-1. The polymer features with two kinds of zinc centers: one is hexa-coordinated by four water ligands, two oxygen atoms of two formates and the other is coordinated by six oxygen atoms of six formates. By the formates as space linkers,three-dimensional frameworks were formed. Based on thermal analyses, thermal decomposition mechanisms were predicted that at the first step the polymer lost two coordination water molecules and at the second step lost two formates companied by the formation of some kinds of materials.

  5. Synthesis and Structure of [Cu(OH)2(H2O)2(4-C5H4N-COOH)2

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The hydrothermal reaction of isonicotinic acid (4-C5H4N-COOH), Cu(ClO4)2·6H2O and water at 170°C gave the title compound, [Cu(OH)2(H2O)2(4-C5H4N- COOH)2] (1), which was analyzed by single-crystal X-ray diffraction. The complex crystallizes in triclinic space group P ī with unit cell parameters: a = 6.337(2), b = 6.894(3), c = 9.178(3)?. ( = 99.40(3), ( = 105.26(3), ( = 108.17(5)°, V = 354.1(2) ?3, Z = 1, C12H16CuN2O8, Mr = 379.81, Dc = 1.791 Mg/m3, F(000) = 197, ((MoK() = 1.589 mm-1. The final R and wR are 0.068 and 0.170 for 1249 observed reflections with I ≥ 2σ(I). The central copper ion is in a distorted octahedron geometry completed by two nitrogen atoms from carboxylic ligand, two oxygen atoms from hydroxyl groups and two oxygen atoms from coordinated water molecules. The intermolecular hydrogen bonding leads to the formation of a three-dimensional supramolecular structure.

  6. Thermochemical Properties of the Complexes RE(HSal)3·2H2O (RE=La, Ce, Pr, Nd, Sm)

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Five solid rare earth salicylate complexes were synthesized by low hydrated lathanide chloride and salicylic acid. The complexes in this experiment were identified as the general formula RE(Hsal)3·2H2O(RE=La, Ce, Pr, Nd, Sm) by elemental analysis and EDTA volumetric analysis. IR spectra of the complexes show that carboxyl of salicylic acid coordinates to RE3+ ions. Electrochemical behaviors of the complexes on the glass-carbon electrode were researched with cyclic voltammetry (CV). It is indicated that the electrochemical process of the complexes is a one-electron redox process and the electrochemical reversibility of complexes is less than that of the lanthanide chlorides. The constant-volume combustion energies of complexes, ΔcU, were determined with a precise rotating-bomb calorimeter at 298.15 K. Their standard molar enthalpies of combustion, ΔcHθm, and standard molar enthalpies of formation, ΔfHθm, were calculated.

  7. Synthesis and Crystal Structure of a Dicyanamide-bridged One-dimensional Gadolinium(Ⅲ) Complex [Gd(dca)3(phen)2(H2O)]n

    Institute of Scientific and Technical Information of China (English)

    ZHANG Li-Fang; KOU Jian-Yi; KOU Hui-Zhong; NI Zhong-Hai; CUI Ai-Li; WANG Ru-Ji

    2005-01-01

    A chainlike coordination polymer [Gd(dca)3(phen)2(H2O)]n (dca = dicyanamide,phen = 1,10-phenanthroline) has been synthesized, and its crystal structure was characterized by X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n with a = 10.6581(13), b = 15.6129(16), c = 17.733(3) (A), β = 90.499(5)°, V = 2950.8(7) (A)3, Z = 4,C30H18GdN13O, Mr = 733.82, Dc= 1.652 g/cm3, F(000) = 1444, λ(MoKα) = 0.71073 (A),μ = 2.297 mm-1, R = 0.0258 and wR = 0.0616 for 4570 observed reflections (I > 2σ(Ⅰ)). In this complex, the gadolinium atom is nine-coordinated by four dca anions, two chelated phen ligands and one H2O molecule in a distorted tricapped trigonal prism. Two bridging dca anions connect the Gd(Ⅲ) ions yielding chainlike polymers that are linked by hydrogen bonds and π-π interactions to form a three-dimensional network.

  8. Photoelectric properties of thin Eu3+-doped TiO2 films sensitized by cis-RuL2(SCN)2·2H2O

    Institute of Scientific and Technical Information of China (English)

    WU Xiaohong; QIN Wei; WANG Song; JIANG Zhaohua; GUO Yun; XIE Zhaoyang

    2006-01-01

    Thin nanocrystalline TiO2 films doped by europium ions (Eu3+) were obtained by the sol-gel method. The photoelectric properties of Eu3+-doped TiO2 film electrode sensitized by cis-RuL2(SCN)2·2H2O(L=cis-2,2'-bipyridine-4,4'-dicarboxlic acid) ruthenium complex were studied. The thin filmswere characterized by X-ray diffraction, atomic force microscopy and X-ray photoelectron spectroscopy. Effect of doping Eu3+ on microscopic structure and photoelectrical properties were discussed. The result shows that doping europium ions makes specific surface area of these films larger, which contributes toimproving the photoelectric properties. It is found that an optimal compositiondoped with 0.2 mol.% Eu3+ exhibits the highest photoelectric properties. I sc is 0.37 mA·cm-2 , which is 0.17mA·cm-2 bigger than that of un-doped films;Voc is 405 mV, which is 50 mV bigger than thatof un-doped films.

  9. 三维超分子化合物[Ag2(tdpc)(bipy)2][ Ag2(bipy)2(H2O)]·12H2O的合成和晶体结构%Synthesis and crystal structure of a 3D supramolecular structure:[ Ag2 (tdpc) (bipy) 2 ] [ Ag2 ( bipy ) 2 ( H2O ) ]· 12H2O

    Institute of Scientific and Technical Information of China (English)

    鲍文丽

    2011-01-01

    A novel compound [Ag(tdpc)(bipy)2][Ag2(bipy)·2H2O has been synthesized from AgNO3, 4,4'-thiodiphthalic acid (H4tdpc) and 4,4'-bipyridine (bipy).The compound shows a 1D chain structure. The Ag...Ag interactions, n-n interactions among bipy ligands and hydrogen-bonds extended the structure into a 3D supramolecular structure.%以银离子、3,3 ',4,4'-二苯硫酮四羧酸阴离子(tdpc)和4,4'-联吡啶(bipy),合成了一种新型化合物[十二水合(3,3',4,4'-二苯硫酮四羧酸)(4,4'-联吡啶)水合银][ Ag2 (tdpc)(bipy)2][ Ag2 (bipy)2 (H2O)]·12H2O,该化合物为链状结构,Ag…Ag相互作用,bipy间的π-π相互作用和氢键作用将化合物联接为三维超分子结构.

  10. Corrosion study on high power feeding of telecomunication copper cable in 5 wt.% CaSO4.2H2O solution

    Science.gov (United States)

    Shamsudin, Shaiful Rizam; Hashim, Nabihah; Ibrahim, Mohd Saiful Bahri; Rahman, Muhammad Sayuzi Abdul; Idrus, Muhammad Amin; Hassan, Mohd Rezadzudin; Abdullah, Wan Razli Wan

    2016-07-01

    The studies were carried out to find out the best powering scheme over the copper telephone line. It was expected that the application of the higher power feeding could increase the data transfer and capable of providing the customer's satisfaction. To realize the application of higher remote power feeding, the potential of corrosion problem on Cu cables was studied. The natural corrosion behaviour of copper cable in the 0.5% CaSO4.2H2O solution was studied in term of open circuit potential for 30 days. The corrosion behaviour of higher power feeding was studied by the immersion and the planned interval test to determine the corrosion rate as well as the effect of voltage magnitudes and the current scheme i.e. positive direct (DC+) and alternating current (AC) at about 0.40 ± 0.01 mA/ cm2 current density. In the immersion test, both DC+ and AC scheme showed the increasing of feeding voltage magnitude has increased the corrosion rate of Cu samples starting from 60 to 100 volts. It was then reduced at about 100 - 120 volts which may due to the passive and transpassive mechanism. The corrosion rate was slowly reduced further from 120 to 200 volts. Visually, the positively charged of Cu cable was seems susceptible to severe corrosion, while AC scheme exhibited a slight corrosion reaction on the surface. However, the planned interval test and XRD results showed the corrosion activity of the copper cable in the studied solution was a relatively slow process and considered not to be corroded as a partially protective scale of copper oxide formed on the surface.

  11. Secondary ion emission from CO2-H2O ice irradiated by energetic heavy ions: Part I. Measurement of the mass spectra

    Science.gov (United States)

    Farenzena, L. S.; Collado, V. M.; Ponciano, C. R.; da Silveira, E. F.; Wien, K.

    2005-05-01

    Secondary ion mass spectrometry is used to investigate ion emission from a frozen-gas mixture (T = 80-90 K) of CO2 and H2O bombarded by MeV nitrogen ions and by 252Cf fission fragments (FF). The aim of the experiments is to produce organic molecules in the highly excited material around the nuclear track and to detect them in the flux of sputtered particles. Such sputter processes are known to occur at the icy surfaces of planetary or interstellar objects. Time-of-flight (TOF) mass spectrometry is employed to identify the desorbed ions. Mass spectra of positive and negative ions were taken for several molecular H2O/CO2 ratios. In special, positive ions induced by MeV nitrogen beam were analyzed for 9 and 18% H2O concentrations of the CO2-H2O ice and negative ions for ~5% H2O. The ion peaks are separated to generate exclusive the spectra of CO2 specific ions, H2O specific ions and hybrid molecular ions, the latter ones corresponding to ions that contain mostly H and C atoms. In the mass range from 10 to 320 u, the latter exhibits 35 positive and 58 negative ions. The total yield of the positive ions is 0.35 and 0.57 ions/impact, respectively, and of negative ions 0.066 ions/impact. Unexpected effects of secondary ion sputtering yields on H2O/CO2 ratio are attributed to the influence of water molecules concentration on the ionization process.

  12. Phase evolution of Na2O-Al2O3-SiO2-H2O gels in synthetic aluminosilicate binders.

    Science.gov (United States)

    Walkley, Brant; San Nicolas, Rackel; Sani, Marc-Antoine; Gehman, John D; van Deventer, Jannie S J; Provis, John L

    2016-04-07

    This study demonstrates the production of stoichiometrically controlled alkali-aluminosilicate gels ('geopolymers') via alkali-activation of high-purity synthetic amorphous aluminosilicate powders. This method provides for the first time a process by which the chemistry of aluminosilicate-based cementitious materials may be accurately simulated by pure synthetic systems, allowing elucidation of physicochemical phenomena controlling alkali-aluminosilicate gel formation which has until now been impeded by the inability to isolate and control key variables. Phase evolution and nanostructural development of these materials are examined using advanced characterisation techniques, including solid state MAS NMR spectroscopy probing (29)Si, (27)Al and (23)Na nuclei. Gel stoichiometry and the reaction kinetics which control phase evolution are shown to be strongly dependent on the chemical composition of the reaction mix, while the main reaction product is a Na2O-Al2O3-SiO2-H2O type gel comprised of aluminium and silicon tetrahedra linked via oxygen bridges, with sodium taking on a charge balancing function. The alkali-aluminosilicate gels produced in this study constitute a chemically simplified model system which provides a novel research tool for the study of phase evolution and microstructural development in these systems. Novel insight of physicochemical phenomena governing geopolymer gel formation suggests that intricate control over time-dependent geopolymer physical properties can be attained through a careful precursor mix design. Chemical composition of the main N-A-S-H type gel reaction product as well as the reaction kinetics governing its formation are closely related to the Si/Al ratio of the precursor, with increased Al content leading to an increased rate of reaction and a decreased Si/Al ratio in the N-A-S-H type gel. This has significant implications for geopolymer mix design for industrial applications.

  13. LiFePO4 Nanostructures Fabricated from Iron(III) Phosphate (FePO4 x 2H2O) by Hydrothermal Method.

    Science.gov (United States)

    Saji, Viswanathan S; Song, Hyun-Kon

    2015-01-01

    Electrode materials having nanometer scale dimensions are expected to have property enhancements due to enhanced surface area and mass/charge transport kinetics. This is particularly relevant to intrinsically low electronically conductive materials such as lithium iron phosphate (LiFePO4), which is of recent research interest as a high performance intercalation electrode material for Li-ion batteries. Many of the reported works on LiFePO4 synthesis are unattractive either due to the high cost of raw materials or due to the complex synthesis technique. In this direction, synthesis of LiFePO4 directly from inexpensive FePO4 shows promise.The present study reports LiFePO4 nanostructures prepared from iron (III) phosphate (FePO4 x 2H2O) by precipitation-hydrothermal method. The sintered powder was characterized by X-ray diffractometry (XRD), X-ray photoelectron spectroscopy (XPS), Inductive coupled plasma-optical emission spectroscopy (ICP-OES), and Electron microscopy (SEM and TEM). Two synthesis methods, viz. bulk synthesis and anodized aluminum oxide (AAO) template-assisted synthesis are reported. By bulk synthesis, micro-sized particles having peculiar surface nanostructuring were formed at precipitation pH of 6.0 to 7.5 whereas typical nanosized LiFePO4 resulted at pH ≥ 8.0. An in-situ precipitation strategy inside the pores of AAO utilizing the spin coating was utilized for the AAO-template-assisted synthesis. The template with pores filled with the precipitate was subsequently subjected to hydrothermal process and high temperature sintering to fabricate compact rod-like structures.

  14. Possible Processes for Origin of First Chemoheterotrophic Microorganisms with Modeling of Physiological Processes of Bacterium Bacillus subtilis as a Model System in 2H2O

    Directory of Open Access Journals (Sweden)

    Ignat Ignatov

    2015-09-01

    Full Text Available We studied possible processes for origin of first chemoheterotrophic microorganisms with modeling of physiological processes of a Gram-positive chemoheterotrophic bacterium Bacillus subtilis, producer of purine ribonucleoside inosine as a model system in heavy water. The physiological influence of deuterium on the chemoheterotrophic bacterium B. subtilis was studied on a heavy water (HW medium with a maximal concentration of 2H2O (89–90 atom% 2H. Also various suitable samples of hot mineral water and sea water derived from different sources of Bulgaria were investigated using IR- and DNES-spectroscopy. It was shown that hot alkaline mineral water with temperature from +65 0C to +95 0C and pH value from 9 to 11 is more suitable for the origination of first organic forms than other analyzed water samples. There were discussed the reactions of condensation and dehydration occurring in alkaline aqueous solutions at t = +65–95 0C and рН = 9–10, resulting in synthesis from separate molecules the larger organic molecules as short polipeptides and pyrines, as well as the possible mechanisms of the deuterium accumulation in form of H2HO in hot water. The metabolism of the bacterium B. subtilis and the resistance to deuterium was also analyzed on an evolutionary level taking into account the hydrological conditions of primodial hydrosphere and the presence of H2HO, as well as the qualitative and quantitative composition of the cellular protein, amino acids and carbohydrates on media with maximum deuterium content. It was demonstrated on the example of chemoheterotrophic bacteria that first microorganisms might have been originated in hot mineral water with Ca2+ (0.5-1.0 g/l at t = + 65-95 0C and pH = 9–11, that is more suitable for maintenance and origin of life than other analyzed water samples.

  15. Synthesis, identification and thermal decomposition of double sulfites like Cu2SO3·MSO3·2H2O (M=Cu, Fe, Mn or Cd)

    OpenAIRE

    2000-01-01

    Texto completo: acesso restrito. p.17–27 Double sulfites with empirical formula Cu2SO3·MSO3·2H2O (where M is Cu, Fe, Mn, or Cd) were obtained by saturation with sulfur dioxide gas of an aqueous mixture of MII sulfate and copper sulfate at room temperature. The salts obtained were identified by infrared spectra, X-ray powder diffraction and elemental analysis. The compounds studied are isostructural with the CuII replacement by MnII, FeII, and CdII in Chevreul’s salt (Cu2SO3·CuSO3·2H2O). Th...

  16. Synthesis, Characterization and Theoretical Computation of a Mixed-metal Complex [Mn(phen)2(H2O)2][NbOF5]%混金属配合物[Mn(phen)2(H2O)2][NbOF5]的合成、表征与理论计算

    Institute of Scientific and Technical Information of China (English)

    朱刚; 唐宗薰

    2008-01-01

    采用水热法合成了配合物[Mn(phen)2(H2O)2][NbOF5],通过单晶X射线衍射测定了其结构,对配合物进行了元素分析、红外和热重表征.在实验的基础上,采用Gaussian-03w对配阴离子进行了全几何优化和后续计算.Nb和Mn离子均处于畸变的八面体配位环境.O3和F5带的负电荷最多,但O3和F5并未充当桥联原子.

  17. Determination of Antioxidant Activity of Chinese Herbal Medicine with RHB-Mn2+-H2O2 System by Synchronous Fluorospectrophotometry%罗丹明B-Mn2+-H2O2体系同步荧光分光光度法测定中药的抗氧化活性

    Institute of Scientific and Technical Information of China (English)

    张爱梅; 刘妮娜; 臧运波; 贾晶晶

    2007-01-01

    罗丹明B能产生特征荧光,其激发波长和发射波长分别为554 nm和575 nm.弱碱性介质中Mn2+-H2O2体系产生的羟自由基可迅速氧化罗丹明B使荧光猝灭,而中药水提取物可部分清除溶液中羟自由基,从而使其荧光猝灭程度减弱.用△λ=21 nm的同步荧光分光光度法建立了测定中药抗氧化活性的方法.测试了11种中药的抗氧化活性,以五倍子的抗氧化活性最强.

  18. Experimental study of the rate of OH + HO2 --> H2O + O2 at high temperatures using the reverse reaction.

    Science.gov (United States)

    Hong, Zekai; Vasu, Subith S; Davidson, David F; Hanson, Ronald K

    2010-05-06

    The rate constant of the reaction OH + HO(2) --> H(2)O + O(2) (1) can be inferred at high temperatures from measurements of the rate of its reverse reaction H(2)O + O(2) --> OH + HO(2) (-1). In this work, we used laser absorption of both H(2)O and OH to study the reverse reaction in shock-heated H(2)O/O(2)/Ar mixtures over the temperature range 1600-2200 K. Initial H(2)O concentrations were determined using tunable diode laser absorption near 2.5 microm, and OH concentration time-histories were measured using UV ring dye laser absorption near 306.7 nm. Detailed kinetic analysis of the OH time-history profiles yielded a value for the rate constant k(1) of (3.3 +/- 0.9) x 10(13) [cm(3) mol(-1) s(-1)] between 1600 and 2200 K. The results of this study agree well with those reported by Srinivasan et al. (Srinivasan, N.K.; Su, M.-C.; Sutherland, J.W.; Michael, J.V.; Ruscic, B. J. Phys. Chem. A 2006, 110, 6602-6607) in the temperature regime between 1200 and 1700 K. The combination of the two studies suggests only a weak temperature dependence of k(1) above 1200 K. Data from the current study and that of Keyser (Keyser, L.F. J. Phys. Chem. 1988, 92, 1193-1200) at lower temperatures can be described by the k(1) expression proposed by Baulch et al. (Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, Th.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411), k(1) = 2.89 x 10(13) exp(252/T) [cm(3) mol(-1) s(-1)]. However, it should be noted that some previous studies suggest a k(1) minimum around 1250 K (Hippler, H.; Neunaber, H.; Troe, J. J. Chem. Phys. 1995, 103, 3510-3516) or 1000 K (Kappel, C.; Luther, K.; Troe, J. Phys. Chem. Chem. Phys. 2002, 4, 4392-4398).

  19. Arsenic speciation in synthetic gypsum (CaSO4·2H2O): A synchrotron XAS, single-crystal EPR, and pulsed ENDOR study

    Science.gov (United States)

    Lin, Jinru; Chen, Ning; Nilges, Mark J.; Pan, Yuanming

    2013-04-01

    Gypsum (CaSO4·2H2O) is a major by-product of mining and milling processes of borate, phosphate and uranium deposits worldwide and, therefore, potentially plays an important role in the stability and bioavailability of heavy metalloids, including As, in tailings and surrounding areas. Gypsum containing 1900 and 185 ppm As, synthesized with Na2HAsO4·7H2O and NaAsO2 in the starting materials, respectively, have been investigated by synchrotron X-ray absorption spectroscopy (XAS), single-crystal electron paramagnetic resonance spectroscopy (EPR), and pulsed electron nuclear double resonance spectroscopy (ENDOR). Quantitative analyses of As K edge XANES and EXAFS spectra show that arsenic occurs in both +3 and +5 oxidation states and the As3+/As5+ value varies from 0.35 to 0.79. Single-crystal EPR spectra of gamma-ray-irradiated gypsum reveal two types of arsenic-associated oxyradicals: [AsO3]2- and an [AsO2]2-. The [AsO3]2- center is characterized by principal 75As hyperfine coupling constants of A1 = 1952.0(2) MHz, A2 = 1492.6(2) MHz and A3 = 1488.7(2) MHz, with the unique A axis along the S-O1 bond direction, and contains complex 1H superhyperfine structures that have been determined by pulsed ENDOR. These results suggest that the [AsO3]2- center formed from electron trapping on the central As5+ ion of a substitutional (AsO4)3- group after removal of an O1 atom. The [AsO2]2- center is characterized by its unique A(75As) axis approximately perpendicular to the O1-S-O2 plane and the A2 axis along the S-O2 bond direction, consistent with electron trapping on the central As3+ ion of a substitutional (AsO3)3- group after removal of an O2 atom. These results confirm lattice-bound As5+ and As3+ in gypsum and point to potential application of this mineral for immobilization and removal of arsenic pollution.

  20. A calibration of the triple oxygen isotope fractionation in the SiO2-H2O system and applications to natural samples

    Science.gov (United States)

    Sharp, Z. D.; Gibbons, J. A.; Maltsev, O.; Atudorei, V.; Pack, A.; Sengupta, S.; Shock, E. L.; Knauth, L. P.

    2016-08-01

    It is now recognized that variations in the Δ17O of terrestrial materials resulting from purely mass dependent fractionations, though small, have geological significance. In this study, the δ18O and δ17O values of selected low temperature quartz and silica samples were measured in order to derive the quartz-water fractionation-temperature relationship for the three oxygen isotope system. A 18O/16O quartz-water fractionation equation valid for all temperatures was generated from published high temperature exchange experiments and low temperature empirical estimates and is given by 1000ln αqz-H2O 18O /16O =4.20 (0.11) ×106/T2 - 3.3 (0.2) × 1000/T (T in Kelvins). The equilibrium δ17O-δ18O relationship is given by the equation lnα17O/16O = θlnα18O/16O . The variation of θ with temperature for the quartz-water system was determined empirically using low temperature marine diatoms, microcrystalline quartz and a modern sinter sample. A best fit to the data give the equation θSiO2-H2O = -(1.85 ± 0.04)/T + 0.5305 , indistinguishable from an earlier theoretical estimate. Application of the quartz-water triple isotope system to low temperature samples provides constraints on both temperature and composition of the water with which the silica last equilibrated. Authigenic quartz crystallization temperatures cluster around 50 °C, which are lower than many previous estimates. The combined δ18O and δ17O values of samples considered to be in equilibrium with ocean or meteoric waters can be used to estimate both formation temperatures and the δ18O value of the meteoric water. Unlike other multiple isotopes systems, such as combined H and O isotopes in cherts, the oxygen source and diagenetic potential for both 17O/16O and 18O/16O ratios are identical, simplifying interpretations from ancient samples.

  1. Toxicity assessment of textile effluents treated by advanced oxidative process (UV/TiO2 and UV/TiO2/H2O2) in the species Artemia salina L.

    Science.gov (United States)

    Garcia, Juliana Carla; de Souza Freitas, Thábata Karoliny Formicoly; Palácio, Soraya Moreno; Ambrósio, Elizangela; Souza, Maísa Tatiane Ferreira; Santos, Lídia Brizola; de Cinque Almeida, Vitor; de Souza, Nilson Evelázio

    2013-03-01

    Textile industry wastes raise a great concern due to their strong coloration and toxicity. The objective of the present work was to characterize the degradation and mineralization of textile effluents by advanced oxidative processes using either TiO(2) or TiO(2)/H(2)O(2) and to monitor the toxicity of the products formed during 6-h irradiation in relation to that of the in natura effluent. The results demonstrated that the TiO(2)/H(2)O(2) association was more efficient in the mineralization of textile effluents than TiO(2), with high mineralized ion concentrations (NH (4) (+) , NO (3) (-) , and SO (4) (2-) ) and significantly decreased organic matter ratios (represented by the chemical oxygen demand and total organic carbon). The toxicity of the degradation products after 4-h irradiation to Artemia salina L. was not significant (below 10 %). However, the TiO(2)/H(2)O(2) association produced more toxicity under irradiation than the TiO(2) system, which was attributed to the increased presence of oxidants in the first group. Comparatively, the photogenerated products of both TiO(2) and the TiO(2)/H(2)O(2) association were less toxic than the in natura effluent.

  2. Microwave-assisted synthesis of arene Ru(Ⅱ) complex [(η6-C6H5) Ru(PIP) Cl]Cl·2H2O%微波辅助合成芳烃钌(Ⅱ)配合物[(η6-C6H5)Ru(PIP)Cl]Cl·2H2O

    Institute of Scientific and Technical Information of China (English)

    陈艾纯; 吴琼; 陈燕华; 梅文杰; 吴韦黎; 胡晓莹; 吴剑; 汪保国

    2013-01-01

    目的 探讨应用微波辅助合成技术制备芳烃钌(Ⅱ)化合物[(η6-C6H6)Ru(PIP) Cl] Cl·2H2O(3).方法 首先以RuCl3·nH2O、1,3-环己二烯和1,10-邻菲哕啉为原料微波辐射下制备得到芳烃钌前体[(η6-C6H6)RuCl2]2(1)和2-苯基-咪唑并[4,5f][1,10]菲哕啉(PIP,2),然后,在二氯甲烷溶液中,微波辐射1与2制备芳烃钌(Ⅱ)配合物3;采用ESI-MS、IR、1H-NMR、13C-NMR对目标配合物进行表征.结果 60℃条件下,化合物1与2在二氯甲烷溶液微波辐射30 min,制备得到了芳烃钌配合物3,反应产率为90.3%;目标产物经ESI-MS、IR、1H-NMR和13C-NMR表征,实验值与理论值基本一致.结论 与传统加热方法相比,微波辅助合成芳烃钌配合物明显缩短了反应时间,提高了反应产率.%Objective To research the preparation of arene Ru( Ⅱ ) complex [η6-C6H6)RU(PIP)Cl]Cl· 2H2O(3) by using microwave-assisted synthesis technology. Methods [ ( η6 -C6H6 ) RuCl2 ]2 (1) was synthesized from RuCl2 · nH2O and 1,3-cyclohexadiene by using microwave-assisted synthesis technology, and 2-phenyl-imidazole[4,5/] [1,10]phenanthroline (PIP,2) also synthesized from 1,10-phenanthroline-5 ,6-dione and benzaldehyde under microwave irradiation, and then 2 and 3 were mixed in CH2Cl2 solution to prepare [ (η6-C6H6)Ru( PIP) Cl] Cl · 2H2O (3) under the irradiation microwave. The target complex 3 was characterized by using ESI-MS, IR,1H-NMR and 13C-NMR spectra. Results Arene Ru( Ⅱ ) complex 3 was prepared from 1 and 2 in CH2Cl2 at 60℃ for 30 min under microwave irradiation with a yield of 90. 3%,and characterized by ESI-MS, IR,1H-NMR and 13C-NMR spectra. Conclusion A novel arene ruthenium ( Ⅱ ) complexes 3 have been synthesized under the irradiation of microwave, and with far more less time and higher yield compared with the conventional method.

  3. Synthesis, crystal structure and thermal stability properties of Co (3-apac) 2 ( H2O ) 2 complex%配合物Co(3-apac)2(H2O)2的合成、结构与热稳定性

    Institute of Scientific and Technical Information of China (English)

    范广; 杨祖培

    2011-01-01

    A mononuclear complex Co(3-apac)2(H2O)2(1) (3-apac;3-aminopyrazine-2-carboxylic acid)with 3-apac as ligand has been prepared from aqueous solution and characterized by elemental analysis,IR,single crystal X-ray diffraction and thermogravime-tric analysis. Crystal data:monoclinic,space group C2/c,α = 7. 8881 (11) (A),b= 12.7560(18) (A),c= 13.686(2) A,α= 90.00°,β= 91.960(2)°,γ=90.00°,V= 1376.29(A)3,Z=4,μ= 1.26 mm-1,F(000)= 616,S=l. 098,final R indices(1>2α-(1) )R1 =0.0311,ωR2 =0. 0929,for all reflections R1 =0.0314,ωR2 =0. 0756(CCDC:828310).%以3-氨基吡嗪-2-羧酸为配体合成了一个钴的单核配合物Co(3-apac)2(H2O)2(1)(3-apac:3 -氨基吡嗪-2-羧酸),并利用元素分析、红外光谱、单晶X-射线衍射以及热重分析对配合物(1)进行了表征.晶体学数据:单斜晶系,C2/c空间群,a=7.8881 (11)(A),b=12.7560(18)(A),c=13.686(2)(A),α=90.00°,β=91.960(2)°,γ=90.00°,V=1376.29(A)3,Z=4,μ=1.26 mm-1,F(000)=616,S=1.098,最终偏离因子[I>20-(I)]R1=0.0284,wR2 =0.0738,对于全部数据R1=0.0314,wR2 =0.0756(CCDC:828310).

  4. Jensenite, Cu3 Te (super 6+) O6 .2H2O, a new mineral species from the Centennial Eureka Mine, Tintic District, Juab County, Utah

    Science.gov (United States)

    Roberts, Andrew C.; Grice, Joel D.; Groat, Lee A.; Criddle, Alan J.; Gault, Robert A.; Erd, Richard C.; Moffatt, Elizabeth A.

    1996-01-01

    Jensenite, ideally Cu 3 Te (super 6+) O 6 .2H 2 O, is monoclinic, P2 1 /n (14), with unit-cell parameters refined from powder data: a 9.204(2), b 9.170(2), c 7.584(1) Aa, beta 102.32(3) degrees , V 625.3(3) Aa 3 , a:b:c 1.0037:1:0.8270, Z = 4. The strongest six reflections of the X-ray powder-diffraction pattern [d in Aa(I)(hkl)] are: 6.428(100)(101,110), 3.217(70)(202), 2.601(40)(202), 2.530(50)(230), 2.144(35)(331) and 1.750(35)(432). The mineral is found on the dumps of the Centennial Eureka mine, Juab County, Utah, where it occurs as isolated crystals or as groups of crystals on drusy white quartz. Associated minerals are mcalpineite, xocomecatlite and unnamed Cu(Mg,Cu,Fe,Zn) 2 Te (super 6+) O 6 .6H 2 O. Individual crystals of jensenite are subhedral to euhedral, and form simple rhombs that are nearly equant. Some crystals are slightly elongate [101], with a length-to-width ratio up to 2:1. The largest crystal is approximately 0.4 mm in size; the average size is between 0.1 and 0.2 mm. Cleavage {101} fair. Forms are: {101} major; {110} medium; {100} minor; {301}, {201}, {203}, {102}, {010} very small. The mineral is transparent, emerald green, with a less intense streak of the same color and an uneven fracture. Jensenite is adamantine, brittle and nonfluorescent; H (Mohs) 3-4; D (calc.) 4.78 for the idealized formula, 4.76 g/cm 3 for the empirical formula. In a polished section, jensenite is very weakly bireflectant and nonpleochroic. In reflected plane-polarized light in air, it is a nondescript grey, and in oil, it is a much darker grey in color with a brownish tint, with ubiquitous bright green internal reflections. Anisotropy is not detectable. Measured values of reflectance, in air and in oil, are tabulated. Electron-microprobe analyses yielded CuO 50.91, ZnO 0.31, TeO 3 38.91, H 2 O (calc.) [8.00], total [98.13] wt.%. The empirical formula, derived from crystal-structure analysis and electron-microprobe analyses, is (Cu (sub 2.92) Zn (sub 0.02) ) (sub

  5. Ferroelectric phase transition in hydrogen-bonded 2-aminopyridine phosphate (NC sub 4 H sub 4 NH sub 2)centre dot H sub 3 PO sub 4

    CERN Document Server

    Czapla, Z; Waskowska, A

    2003-01-01

    A new crystal of 2-aminopyridine phosphate (NC sub 4 H sub 4 NH sub 2)centre dot H sub 3 PO sub 4 has been grown and its x-ray structure and physical properties were studied. At room temperature the crystals are monoclinic, space group C2/c. The flat 2-aminopyridine cations are hydrogen bonded to the anionic [PO sub 4 ] groups. The interesting feature of the crystal structure is the three-dimensional network of hydrogen bonds including, among others, two strong, symmetrical O centre dot centre dot centre dot H, H centre dot centre dot centre dot O interactions with disordered proton locations. Symmetrically related PO sub 4 anions linked through these protons form infinite (PO sub 4) subinfinity chains along the crystal a-axis. The anomalies in the temperature dependence of the electric permittivity showed that the crystal undergoes ferroelectric phase transition at T sub c = 103.5 K. The spontaneous polarization takes place along the crystal a-axis, being parallel to the chains of the hydrogen-bonded PO sub ...

  6. Thermochemical Study on [La(Hsal)2·(tch)]·2H2O[Hsal=salicylate(C7H5O-3), tch =thioprolinate (C4H6NO2S-)

    Institute of Scientific and Technical Information of China (English)

    YANG,De-Jun; LI,Xu; LI,Qiang-Guo; LI,Ai-Tao; YE,Li-Juan; JIANG,Jian-Hong; LIU,yi

    2008-01-01

    The product from reaction of lanthanum chloride heptahydrate with salicylic acid and thioproline,[La(Hsal)2·(tch)]·2H2O, was synthesized and characterized by IR, elemental analysis, molar conductance, thermogravimatric analysis and chemistry analysis. The standard molar enthalpies of solution of LaCl3·7H2O (s),[2C7H6O3 (s)], C4H7NO2S (s) and [La(Hsal)2·(tch)]·2H2O (s) in a mixed solvent of absolute ethyl alcohol, dimethyl sulfoxide (DMSO) and 3 mol·L-1 HCI were determined by calorimetry to be △sHΘm [LaCl3·7H2O (s), 298.15 K]=(-102.36±0.66) 10.mo1-1, △sHΘm [LaCl3·7H2O (s), 298.15 K]=(26.65±0.22)kJ·mol-1,△sHΘm [C4H7NO2 (s),298.15 K]=(-21.79±0.35) kJ·mol-1 and △sHΘm {[La(Ksal)2·(tch)]·2H2O (s), 298.15 K]=(-41.10±0.32)KJ·mo1-1. The enthalpy change of the reaction LaCl3·7H2O (s) + 2C7H6O3 (s) + C4H7NO2S (s)=[La(Hsal)2·(tch)]·2H2O (s)+3HCl (g)+5H2O (1) (Eq.1) was determined to be △rHΘm=(41.02±0.85)kJ·mol-1.From date in the literature, through Hess' law, the standard molar enthalpy of formation of [La(Hsal)2·(tch)]·2H2O(s) was estimated to be △fHΘm {[La(Ksal)2·(tch)]·2H2O (s), 298.15 K]=(-30170.0±3.7)KJ·mol-1.

  7. Hydrothermal Synthesis,Crystal Structure and Characterization of the Complex [Cu(C12H8N2)(H2O)2]SO4%[Cu(C12H8N2)(H2O)2]SO4水热合成及晶体结构表征

    Institute of Scientific and Technical Information of China (English)

    靳素荣; 张联盟; 赵卫锋; 胡学雷

    2005-01-01

    以CuSO4·5H2O,Na2MoO4·2H2O,phen, H3PO4为原料,用中温水热合成技术制得了一种新型一维链状配合物[Cu(phen)(H2O)2]SO4,并通过元素分析,红外线和X射线单晶衍射法进行了结构表征.晶体属于单斜晶系,空间群为C2/c,a=1.485 3(3) nm,b=1.381 1(3) nm,c=0.701 0(14) nm,β=108.650°,V=1.362 5(15) nm3,Dc=1.832 g/cm3,R1=0.029 0,wR2=0.086 2,F(000)=764,Z=4.X射线单晶衍射和IR光谱结果表明,在固态条件下配阳离子与SO42-之间存在氢键作用,Cu2+与2个氮原子和2个氧原子配位.另外还进行了热性质研究,并对配合物的热分解进行了讨论.

  8. Hydrothermal synthesis, electrochemical properties and calculation of complex { Cu[ PHBA ]2 ( H2O)3 } (H2O)3%配合物{Cu[PHBA]2(H2O)3}(H2O)3的水热合成、晶体结构、电化学分析及量化计算

    Institute of Scientific and Technical Information of China (English)

    刘雄祥; 李昶红

    2007-01-01

    在甲醇和水的混合溶剂中通过水热反应,以对羟基苯甲酸和4,4'-联吡啶为配体合成了配合物{Cu[PHBA]2(H2O)3}(H2O)3,并测定了配合物的晶体结构,该晶体属三斜晶系,空间群c2(1),晶胞参数为:a=2.4428(5)nm,b=1.14476(17)nm,c=0.72516(11)nm,α=β=γ=90.00°,V=2.0278(6)nm3,Dc=1.578g/cm3,Z=4,F(000)=1004.最终偏离因子R1=0.0304,wR2=0.0796.配合物中Cu(Ⅱ)离子与2个对羟基苯甲酸的2个羧基O原子及3个水分子中的3个氧原子配位,形成三角双锥结构,铜位于结构中心.结合晶体结构对配合物进行了电化学性质分析和量子化学计算.

  9. Graft Copolymerization of Methy Methaerylate with Fluff Pulp Using Fe2+-H2O2-Thioureadioxide Redox System%Fe2+-H2O2-二氧化硫脲引发绒毛浆与MMA接枝共聚的研究

    Institute of Scientific and Technical Information of China (English)

    梁喜林; 翟华敏; 黄军

    2008-01-01

    研究了Fe2+-H2O2-二氧化硫脲体系引发绒毛浆与甲基丙烯酸甲酯的接枝共聚.考察了该引发体系下反应温度、反应时间、过氧化氢用量、二氧化硫脲用量、单体浓度和液比对接枝率和接枝效率的影响.并用红外光谱对接枝纤维产物进行了鉴定.结果表明,二氧化硫脲的加入能有效地使接枝共聚得以顺利进行;适当地提高温度,增加单体浓度,控制合适的二氧化硫脲用量都能提高接枝率和接枝效率,并在较短的时间就能成功接枝;接枝效率几乎不受液比的影响,一般维持在90%以上,接枝过程产生的均聚物极少.

  10. Zn3(OH)2V2O7·2H2O/g-C3N4: A novel composite for efficient photodegradation of methylene blue under visible-light irradiation

    Science.gov (United States)

    Wang, Qizhao; Zheng, Longhui; Bai, Yan; Zhao, Jianjun; Wang, Fangping; Zhang, Rong; Huang, Haohao; Su, Bitao

    2015-08-01

    In this work, we used a facile method to prepare a series of Zn3(OH)2V2O7·2H2O/g-C3N4 composites in a 70 °C water bath for 10 h and characterized them by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-vis diffuse reflectance spectroscopy (DRS), Brunauer-Emmett-Teller (BET), and photoluminescence (PL). Degradation of methylene blue (MB) and phenol were carried out to evaluate the photocatalytic activities of samples under visible light irradiation. Presence of Zn3(OH)2V2O7·2H2O increased surface areas and promoted the charge separation, exerted great influence on the photocatalytic activity and absorption capacity of g-C3N4. In addition, the synergic effect was explained and a possible photocatalytic mechanism was proposed.

  11. Nqrs Data for C3H10INO6 [C3H7NO2·HIO3·(1/2)(H2O)] (Subst. No. 0642)

    Science.gov (United States)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C3H10INO6 [C3H7NO2·HIO3·(1/2)(H2O)] (Subst. No. 0642)

  12. Nuclear magnetic relaxation in the ferrimagnetic chain compound NiCu(C7H6N2O6)(H2O)3·2H2O : three-magnon scattering?

    Science.gov (United States)

    Hori, Hiromitsu; Yamamoto, Shoji

    2004-12-01

    Recent proton spin-lattice relaxation-time (T1) measurements on the ferrimagnetic chain compound NiCu(C7H6N2O6)(H2O)3·2H2O are explained by an elaborately modified spin-wave theory. We give strong evidence of the major contribution to 1/T1 being made by the three-magnon scattering rather than the Raman scattering.

  13. Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x – a 3D inorganic hybrid material

    DEFF Research Database (Denmark)

    Nielsen, Renie Birkedal; Norby, Poul; Kongshaug, Kjell Ove

    2012-01-01

    of Ca6(C12H14O4)4(CO3)(OH)2(H2O)14 is tetragonal, space group I41/amd (141) with a = 29.12 Å, c = 15.85 Å, V = 13 440 Å3 and Z = 8. The compound is classified as a 3D inorganic hybrid material with a 3-dimensional inorganic framework consisting of Ca and O, connected to 1,3-adamantanedicarboxylate...

  14. Synthesis and structure of 3D heterometallic (3d-4f) coordination polymers: {[Ln_2Cu(pydc)_4(H_2O)_6]·2H_2O}_n

    Institute of Scientific and Technical Information of China (English)

    MA JingXin; HUANG XiaoFeng; WEI RuiPing; LIU WeiSheng

    2009-01-01

    Two new 3D heterometallic (3d-4f) coordination polymers {[Ln_2Cu(pydc)_4(H_2O)_6]·2H_2O}_n [Ln = Eu (1) and Gd (2)] have been synthesized by hydrothermal reactions and characterized by elemental analysis, X-ray single-crystal analyses, and IR spectroscopy. X-ray crystal structure analyses show that 1 and 2 possess 3D networks and strong intramolecular hydrogen bonding interactions which was confirmed by thermogravimetric (TG) analysis.

  15. Synthesis and Crystal Structure of [NiL2(H2O)2](ClO4)2L=MBPT=4-p-methylphenyl-3,5-bis-(pyridin-2-yl)-1,2,4-triazole

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The Nickel (II) complex, [Ni(MBPT)2(H2O)2](ClO4)2 (MBPT=4-p-methylphenyl-3,5-bis-(pyridin-2-yl)-1,2,4-triazole), was synthesized and its crystal structure determined by X-ray diffraction methods.The complex adopts a distorted octahedral environment made up of two bidentate chelating MBPT ligands in the equatorial plane and two water molecules filling the axial positions.

  16. Deuteron and triton production in Pb+Pb collisions at 158 A centre dot GeV.

    CERN Document Server

    Hansen, A G; Bøggild, H; Boissevain, J G; Conin, L; Christiansen, P; Dodd, J; Erazmus, B; Esumi, S; Fabjan, Christian Wolfgang; Ferenc, D; Fields, D E; Franz, A; Gaardhøje, J J; Hansen, A G; Hansen, O; Hardtke, D; Hecke, H V; Holzer, E B; Humanic, T J; Hummel, P; Jacak, B V; Jayanti, R; Kaimi, K; Kaneta, M; Kohama, T; Kopytine, M; Leltchouk, M; Ljubicic, A; Lörstad, B; Martin, L; Maeda, N; Malina, R; Medvedev, A; Murray, M; Ohnishi, H; Paic, G; Pandey, S U; Piuz, François; Pluta, J; Polychronakos, V; Potekhin, M V; Poulard, G; Reichhold, D M; Sakaguchi, A; Simon-Gillo, J; Schmidt-Sørensen, J; Sondheim, W E; Sugitate, T; Sullivan, J P; Sumi, Y; Willis, W J; Wolf, K L; Xu, N; Zachary, D S

    1999-01-01

    NA44 has measured the invariant cross section of deuterons and tritons at non zero p sub t in 158 A centre dot GeV lead on lead collisions at CERN SPS. Normalized transverse mass spectra and coalescence parameters versus p sub t have been calculated showing a significant transverse flow. Radius parameters have been extracted using a simple thermal coalescence model. Results from RQMD+coalescence calculations are compared to the data.

  17. Separation and characterization of the two diastereomers for [Gd(DTPA-bz-NH2)(H2O)]2-, a common synthon in macromolecular MRI contrast agents: their water exchange and isomerization kinetics.

    Science.gov (United States)

    Burai, László; Tóth, Eva; Sour, Angélique; Merbach, André E

    2005-05-16

    Chiral, bifunctional poly(amino carboxylate) ligands are commonly used for the synthesis of macromolecular, Gd(III)-based MRI contrast agents, prepared in the objective of increasing relaxivity or delivering the paramagnetic Gd(III) to a specific site (targeting). Complex formation with such ligands results in two diastereomeric forms for the complex which can be separated by HPLC. We demonstrated that the diastereomer ratio for Ln(III) DTPA derivatives (approximately 60:40) remains constant throughout the lanthanide series, in contrast to Ln(III) EPTPA derivatives, where it varies as a function of the cation size with a maximum for the middle lanthanides (DTPA(5-) = diethylenetriaminepentaacetate; EPTPA(5-) = ethylenepropylenetriaminepentaacetate). The interconversion of the two diastereomers, studied by HPLC, is a proton-catalyzed process (k(obs) = k(1)[H(+)]). It is relatively fast for [Gd(EPTPA-bz-NH(2))(H(2)O)](2-) but slow enough for [Gd(DTPA-bz-NH(2))(H(2)O)](2-) to allow investigation of pure individual isomers (isomerization rate constants are k(1) = (3.03 +/- 0.07) x 10(4) and 11.6 +/- 0.5 s(-1) M(-1) for [Gd(EPTPA-bz-NH(2))(H(2)O)](2)(-) and [Gd(DTPA-bz-NH(2))(H(2)O)](2-), respectively). Individual water exchange rates have been determined for both diastereomers of [Gd(DTPA-bz-NH(2))(H(2)O)](2-) by a variable-temperature (17)O NMR study. Similarly to Ln(III) EPTPA derivatives, k(ex) values differ by a factor of 2 (k(ex)(298) = (5.7 +/- 0.2) x 10(6) and (3.1 +/- 0.1) x 10(6) s(-1)). This variance in the exchange rate has no consequence on the proton relaxivity of the two diastereomers, since it is solely limited by fast rotation. However, such difference in k(ex) will affect proton relaxivity when these diastereomers are linked to a slowly rotating macromolecule. Once the rotation is optimized, slow water exchange will limit relaxivity; thus, a factor of 2 in the exchange rate can lead to a remarkably different relaxivity for the diastereomer complexes

  18. Hydrothermal Synthesis and Spectra Properties of Compound Mn5 (PO3 (OH))2 (PO4)2 (H2O)4%Mn5(PO3(OH))2(PO4)2(H2O)4的水热合成和光谱研究

    Institute of Scientific and Technical Information of China (English)

    吴小园; 张汉辉; 黄长沧; 孙瑞卿; 杨齐瑜; 林志华

    2004-01-01

    在水热反应条件下合成出具有红磷锰矿结构的Mn5(PO3(OH))2(PO4)2(H2O)4单晶,在X-ray单晶结构分析的基础上,对其固体紫外可见漫反射光谱、红外光谱、荧光光谱和热重光谱进行了研究.结果表明,构成该化合物的PO4四面体及MnO6八面体通过共顶点或共棱方式相连接,与P,Mn配位的氧分为3类:即端基氧(Od)、二桥氧(Ob)和三桥氧(Oc).因而在210和250 nm左右出现了Od→Mn和OB,c→Mn的荷移跃迁吸收谱带;在1000~1 100cm-1处,P-O的伸缩振动峰分裂为3个;700~980 cm-1处存在3类Mn-O的伸缩振动.对标题化合物分别采用218和310 nm的光激发,分别在354和413 nm产生强而尖锐的荧光光谱发射峰,表现了很强的光学效应.热重分析表明该化合物在270℃以下结构保持稳定,在270~360℃范围内失去配位水.量化计算得单点能为-4 558.659 555 1 a.u;前线轨道能量HOMO(Alpha)=-0.280 80 a.u,LOMO(Alpha)=0.015 27 a.u,能隙为0.296 07 a.u;HOMO(Beta)=-0.259 19 a.u,LOMO(Beta)=0.001 08 a.u,能隙为0.260 72 a.u;偶极矩为4.208 2 Debye.

  19. Degradation of 5-FU by means of advanced (photo)oxidation processes: UV/H2O2, UV/Fe2+/H2O2 and UV/TiO2--Comparison of transformation products, ready biodegradability and toxicity.

    Science.gov (United States)

    Lutterbeck, Carlos Alexandre; Wilde, Marcelo Luís; Baginska, Ewelina; Leder, Christoph; Machado, Ênio Leandro; Kümmerer, Klaus

    2015-09-15

    The present study investigates the degradation of the antimetabolite 5-fluorouracil (5-FU) by three different advanced photo oxidation processes: UV/H2O2, UV/Fe(2+)/H2O2 and UV/TiO2. Prescreening experiments varying the H2O2 and TiO2 concentrations were performed in order to set the best catalyst concentrations in the UV/H2O2 and UV/TiO2 experiments, whereas the UV/Fe(2+)/H2O2 process was optimized varying the pH, Fe(2+) and H2O2 concentrations by means of the Box-Behnken design (BBD). 5-FU was quickly removed in all the irradiation experiments. The UV/Fe(2+)/H2O2 and UV/TiO2 processes achieved the highest degree of mineralization, whereas the lowest one resulted from the UV/H2O2 treatment. Six transformation products were formed during the advanced (photo)oxidation processes and identified using low and high resolution mass spectrometry. Most of them were formed and further eliminated during the reactions. The parent compound of 5-FU was not biodegraded, whereas the photolytic mixture formed in the UV/H2O2 treatment after 256 min showed a noticeable improvement of the biodegradability in the closed bottle test (CBT) and was nontoxic towards Vibrio fischeri. In silico predictions showed positive alerts for mutagenic and genotoxic effects of 5-FU. In contrast, several of the transformation products (TPs) generated along the processes did not provide indications for mutagenic or genotoxic activity. One exception was TP with m/z 146 with positive alerts in several models of bacterial mutagenicity which could demand further experimental testing. Results demonstrate that advanced treatment can eliminate parent compounds and its toxicity. However, transformation products formed can still be toxic. Therefore toxicity screening after advanced treatment is recommendable.

  20. Photodegradation of the antineoplastic cyclophosphamide: a comparative study of the efficiencies of UV/H2O2, UV/Fe2+/H2O2 and UV/TiO2 processes.

    Science.gov (United States)

    Lutterbeck, Carlos Alexandre; Machado, Ênio Leandro; Kümmerer, Klaus

    2015-02-01

    Anticancer drugs are harmful substances that can have carcinogenic, mutagenic, teratogenic, genotoxic, and cytotoxic effects even at low concentrations. More than 50 years after its introduction, the alkylating agent cyclophosphamide (CP) is still one of the most consumed anticancer drug worldwide. CP has been detected in water bodies in several studies and is known as being persistent in the aquatic environment. As the traditional water and wastewater treatment technologies are not able to remove CP from the water, different treatment options such as advanced oxidation processes (AOPs) are under discussion to eliminate these compounds. The present study investigated the degradation of CP by three different AOPs: UV/H2O2, UV/Fe(2+)/H2O2 and UV/TiO2. The light source was a Hg medium-pressure lamp. Prescreening tests were carried out and afterwards experiments based on the optimized conditions were performed. The primary elimination of the parent compounds and the detection of transformation products (TPs) were monitored with LC-UV-MS/MS analysis, whereas the degree of mineralization was monitored by measuring the dissolved organic carbon (DOC). Ecotoxicological assays were carried out with the luminescent bacteria Vibrio fischeri. CP was completely degraded in all treatments and UV/Fe(2+)/H2O2 was the fastest process, followed by UV/H2O2 and UV/TiO2. All the reactions obeyed pseudo-first order kinetics. Considering the mineralization UV/Fe(2+)/H2O2 and UV/TiO2 were the most efficient process with mineralization degrees higher than 85%, whereas UV/H2O2 achieved 72.5% of DOC removal. Five transformation products were formed during the reactions and identified. None of them showed significant toxicity against V. fischeri.

  1. Investigation of the hydration process in 3CaO.Al(2)O(3)-CaSO(4) . 2H(2)O-plasticizer-H(2)O systems by X-ray diffraction.

    Science.gov (United States)

    Carazeanu, Ionela; Chirila, Elisabeta; Georgescu, Maria

    2002-06-10

    The development of the hydration process in 3CaO.Al(2)O(3)-CaSO(4) . 2H(2)O-H(2)O system is studied by X-ray diffraction in the presence of varying contents of new plasticizer admixtures belonging to the lignosulphonates class (calcium lignosuphonate-LSC) and condensates melamine formaldehyde sulfonated class-MSF (VIMC-11). The plasticizer admixtures were added in proportion of 0.1-1% solid substance. The influence of the plasticizer admixtures on the hydration process with increasing time is observed and it is shown to depend on the nature and content of the admixtures and the reaction time. The strong adsorption of admixtures on the surfaces on the anhydrous or partially hydrated particles of the system can explain the influence of the admixtures upon the kinetics of the hydration process retardation or acceleration. These plasticizer admixtures influence also the evolution of the hydrated compounds and forming of the hardening structure in the 3CaO.Al(2)O(3)-CaSO(4) . 2H(2)O-H(2)O system; their proportion in the system and the considered length of hardening are correlated. In the 3CaO.Al(2)O(3)-CaSO(4) . 2H(2)O-H(2)O system there are two different influences of the plasticizer admixtures upon the hydration process. One is a delaying action, as a result of plasticizer adsorption on the surface of the anhydrous and hydrated compound particles and another one is the intensifying action due to the stronger dispersion of the particles in aqueous medium.

  2. Combined Experimental and CFD Investigation of the Parabolic Shaped Solar Collector Utilizing Nanofluid (CuO-H2O and SiO2-H2O as a Working Fluid

    Directory of Open Access Journals (Sweden)

    Ketan Ajay

    2016-01-01

    Full Text Available Nanoscience application plays a major role in heat transfer related problems. A nanofluid is basically a suspension of fine sized nanomaterials in base fluids like water, Therminol VP-1, ethylene glycol, and other heat transfer fluids. This paper evaluates the possible application of nanofluid in parabolic shaped concentrating solar collector using both experimental and CFD analysis. Different types of nanomaterials used are SiO2 and CuO of 20 nm average size. Nanofluids of SiO2-H2O (DI and CuO-H2O (DI of 0.01% volume concentration are used. Flow rates of 40 LPH and 80 LPH are used. ANSYS FLUENT 14.5 is used for carrying out CFD investigation. 3D temperature distribution of absorber tube is obtained using numerical investigation and the result is compared with the experimental one. Improvement in efficiency of collector of about 6.68% and 7.64% is obtained using 0.01% vol. conc. SiO2-H2O (DI nanofluid and 0.01% vol. conc. CuO-H2O (DI nanofluid, respectively, as compared to H2O (DI at 40 LPH while at 80 LPH improvement in efficiency of collector of about 7.15% and 8.42% is obtained using 0.01% vol. conc. SiO2-H2O (DI nanofluid and 0.01% vol. conc. CuO-H2O (DI nanofluid, respectively, as compared to H2O (DI. Both experimental and CFD temperature results are in good agreement.

  3. Significance of the direct relaxation process in the low-energy spin dynamics of a one-dimensional ferrimagnet NiCu(C 7H 6N 2O 6)(H 2O) 3·2H 2O

    Science.gov (United States)

    Yamamoto, S.

    2000-11-01

    In response to recent nuclear magnetic resonance measurements on a ferrimagnetic chain compound NiCu(C 7H 6N 2O 6)(H 2O) 3·2H 2O [Solid State Commun. 113 (2000) 433], we calculate the nuclear spin-lattice relaxation rate 1/ T1 in terms of a modified spin-wave theory. Emphasizing that the dominant relaxation mechanism arises from the direct (single-magnon) process rather than the Raman (two-magnon) one, we explain the observed temperature and applied-field dependences of 1/ T1. Ferrimagnetic relaxation phenomena are generally discussed and novel ferrimagnets with extremely slow dynamics are predicted.

  4. Rice husk ash supported FeCl2·2H2O:A mild and highly efficient heterogeneous catalyst for the synthesis of polysubstituted quinolines by Friedländer heteroannulation

    Institute of Scientific and Technical Information of China (English)

    Farhad Shirini; Somayeh Akbari-Dadamahaleh; Ali Mohammad-Khah

    2013-01-01

    Rice husk ash was used as a new, green, and cheap adsorbent for FeCl3. Characterization of the ob-tained reagent showed that rice husk ash supported FeCl2·2H2O was formed. This reagent is effi-cient at catalyzing the synthesis of multisubstituted quinolines by the Friedländer heteroannulation of o-aminoaryl ketones with ketones orβ-diketones under mild reaction conditions. This method-ology allows for the synthesis of a broad range of substituted quinolines in high yields and with excellent regioselectivity in the absence of a solvent.

  5. Ionic-liquid-like local structure in $LiNO_3-Ca(NO_3)_2-H_2O$ as studied by ion and solvent nuclei NMR relaxation

    CERN Document Server

    Matveev, Vladimir V; Lähderanta, Erkki

    2010-01-01

    Relaxation rates in the $13mLiNO_3-6,5mCa(NO_3)_2-H_2O$ ternary system have been measured for nuclei of water ($^1H$ and $^{17}O$), anion ($^{14}N$), and both cations ($^7Li$, $^{43}Ca$). The data analysis reveals the system structure as consisting of two main charged units: [Li(H$_2$O)$_4$]$^+$ and [Ca(NO$_3$)$_4$]$^{2-}$. Thus the system presents inorganic ionic liquid like structure.

  6. Coordinated bifluoride ions in the first thiofluoride molybdenum triangular cluster complex: synthesis and crystal structure of K5[Mo3S4F7(FHF)2]·2H2O

    Science.gov (United States)

    Mironov, Yu. V.; Yarovoi, S. S.; Solodovnikov, S. F.; Fedorov, V. E.

    2003-08-01

    The first triangular thiofluoride cluster complex of molybdenum K5[Mo3S4F7(FHF)2]·2H2O with unexpected coordination of bifluoride ions has been synthesized by the reaction of Mo3S7Br4 with molten KHF2. The compound was characterized by single crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group Cmc21 with four formulas in unit cell of dimensions a=15.1060(20) Å,b=8.7820(9) Å,c=14.3358(13) Å,V=1901.8(4) Å3.

  7. Supramolecular assembly based on a heteropolyanion: Synthesis and crystal structure of Na3(H2O)6[Al(OH)6Mo6O18]$\\cdot$2H2O

    Indian Academy of Sciences (India)

    Vaddypally Shivaiah; Samar K Das

    2005-05-01

    Synthesis and structural characterization of a polyoxometalate compound Na3(H2O)6 [Al(OH)6Mo6O18]$\\cdot$2H2O (1) have been described. Compound 1 exhibits three-dimensional network structure in the solid state, which is assembled by Anderson-type heteropolyanions, [Al(OH)6Mo6O18]$_n^{3n-}$, as building blocks sharing sodium cations. 1 possesses ``sinuous" channels occupied by supramolecular water dimers as guests. Anderson anions, sodium-coordinated water and crystal water are additionally involved in an intricate hydrogen-bonding network in the crystal of 1.

  8. Synthesis,Crystal Structure and Magnetic Properties of a 1—D Polymer,[Cu(NITpPy)2(H2TCB)(H2O)]·2H2O

    Institute of Scientific and Technical Information of China (English)

    WANG,Li-Ya; LI,Li-Cun; LIAO,Dai-Zheng; JIANG,Zong-Hui; YAN,Shi-Ping

    2003-01-01

    A novel complex[Cu(NITpPy)2(H2TCB)(H2O)]·2H2O (NITpPy=2-(pyrid-4''''''''-yl)-4,4,5,5-tetramethyl-1,3-dioxoimidazo-line;H2TCB=1,5-dicarboxybenzene carboxylic-2,4-diacid)has been synthesized and characterized by X-ray crystallography analysis.The crystal sturcture consists of infinite chains of Cu(NITpPy)2(H2O)units linked by H2TCB ligands.The complex crystallizes in triclinic system with space group P1-.Crystal data:a=1.0594(2)nm,b=1.3830(3)nm,c=1.5551(3)nm,a=67.75(3)°,β=89.83(3)°,γ=70.54(3)°.The variable magnetic susceptibility studies lead to magnetic coupling constant values of J1=-11.18cm-1(Cu-Rad)and J2=-4.06cm-1(Cu-Cu).

  9. Synthesis, crystal structure and properties of binuclear manganese complex [(bipy)2Mn2(μ-O)(μ-Ac)2(H2O)2](ClO4)2

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Binuclear manganese complex [(bipy)2Mn2(μ-O)(μ-Ac)2(H2O)2](ClO4)2 was synthesized by the reaction of MnAc3·2H2O with 2,2′- -bipyridine in the HAc-NaAc buffer (pH = 4.0). X-ray diffraction result for the single crystal shows that the crystal is monoclinic, space group C2/C, with a = 3.408 2(7), b = 0.864 4(2), c = 2.174 9(4) nm, β=105.2°,V =6.186(2) nm3, Z = 8. There are two very strong peaks of UV-Vis spectrum in the range of 400-600 nm, which are similar to those of Mn catalase and Mn ribonuleotide reductase extracted from organisms. Cyclic voltammogram shows that the complex in CH3CN undergoes quasi-reversible one-electron reduction and oxidation at E1/2=1.15 V.

  10. Synthesis and Crystal Structure of a New One-dimensional Double Helical-chain Polymer, {Zn(O2CC12H8CO2)(H2O)}n

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    A new zinc polymer, {Zn(O2CC12H8CO2)(H2O)}n or {Zn(DPHA)(H2O)}n (O2CC12-H8CO2, DPHA = 1,1 ′-biphenyl-2,2′-dicarboxylate dianion) has been synthesized under hydrothermal conditions. The crystal is of monoclinic, space group P21/c with a = 12.8418(5), b = 5.9505(2),c = 17.2989(5) (A), β = 104.020(2)°, V= 1282.52(8)(A)3, C14H10O5Zn, Mr= 323.61, Z = 4, Dc = 1.676g/cm3,μ = 1.930 mm- 1, F(000) = 656, R = 0.0766 and wR = 0.1871 for 1775 observed reflections (I > 2σ(I)). It consists of Zn2(DPHA)2(H2O)2 units, which are further extended into a one-dimensional double helical-chain polymer via Zn-O bonding. The hydrogen bonding interactions extend the helical chains into a two-dimensional layer structure.

  11. Synthesis and Crystal Structure of a Nickel(Ⅱ) Complex [Ni(H2btc)2(hmta)2(H2O)] with 1,3,5- Benzenetricarboxylate and Hexamethylenetetramine

    Institute of Scientific and Technical Information of China (English)

    LIN Hong; FENG Yun-Long

    2005-01-01

    The title compound, Ni(H2btc)2(hmta)2(H2O) (C30H35N8NiO13), has been syn- thesized by the reaction of Ni(CH3COO)2(H2O, 1,3,5-benzenetricarboxylate and hexame-thylene- tetramine in DMF and characterized by X-ray single-crystal diffraction.It crystallizes in the orthor- hombic system, space group Pccn with a = 20.610(4), b = 12.246(2), c = 12.907(3) (A), V = 3257(1) (A)3, Z = 4, Mr = 774.37, F(000) = 1612, Dc = 1.579 g/cm3 and μ(MoKα) = 0.677 mm(1.The structure was refined to the final R = 0.0476 and wR = 0.1115 for 3221 observed reflections (I > 2σ(I)).Ni(II) ion is penta-coordinated with two oxygen atoms of monodentate carboxylate groups from two 1,3,5- benzenetricarboxylates, two nitrogen atoms from two hexamethylenetetramines in the equatorial plane, and one water molecule in the axial position.The coordination geometry of Ni(II) can be described as a nearly ideal square-pyramid.Hydrogen bonds exist between the complex molecules, leading to a two-dimensional structure.

  12. Synthesis and Crystal Structure of a One-dimensional Azido-bridged Manganese (II) Compound [Mn(N3)2(H2O)3·C6H12N4]n

    Institute of Scientific and Technical Information of China (English)

    CHEN Hui; WANG Wen-Guo; ZHANG Xiao-Feng; CHEN Chang-Neng; LIU Qiu-Tian

    2006-01-01

    A new one-dimensional azido-bridged manganese compound has been prepared and structurally characterized by X-ray diffraction. The complex [Mn(N3)2(H2O)3·C6H12N4]n crystallizes in space group Pnma with a = 6.5252 (5), b = 9.3226(7), c = 22.2070(15)(A), V = 1350.89(17)(A)3, Z = 4, Mr = 333.24, Dc = 1.639 g/cm3, μ= 1.005 mm-1 and F(000) = 692. The final refinement gave R = 0.0328 and wR = 0.0777 for 1085 observed reflections with I > 2σ(I). The structure contains [Mn- (N3)2(H2O)3]n polymeric chains and uncoordinated hexamethylenetetramine (HMTA) molecules with Mn/HMTA molar ratio of 1:1. The Mn atoms are bridged by end-to-end azido ligands to construct one-dimensional zig-zag infinite chains. Each Mn atom is six-coordinated by three N atoms of three azido ligands and three water O atoms, resulting in an octahedral geometry. Extending hydrogen- bonding interactions involving water O atoms, azido and HMTA N atoms link the chains and HMTA molecules into a three-dimensional network.

  13. Syntheses and Crystal Structure of a New 3D Ag(I)—fumaric Acid Framework,[Ag(hmt)(fma)1/2·2H2O]n

    Institute of Scientific and Technical Information of China (English)

    毕文华; 孙道峰; 曹荣; 李星; 时茜; 洪茂椿

    2003-01-01

    A new silver(I) coordination polymer,[Ag(hmt)(fma)1/2·2H2O]n,(hmt=hexamethylenetetramine,fma=furmaric acid),was obtained by self-assembly of hmt,fma and AgNO3 in the mixed solvent of methanol,dichloromethane and water (CH3OH:CH2Cl2:H2O=5:5:1),and characterized by X-ray diffraction analysis.Complex 1 belongs to orthorhombic space group Pbcn with cell parameters a=1.72043(5)nm,b=1.19704(2)nm,c=1.11685(3)nm,V=2.30007(10)nm3,Z=8,CCDC number:194381.In complex 1,each hmt ligand acts as a μ3-bridge to link three Ag(I) atoms and in turn every Ag(I)ion attaches to three hmt ligands to produce a 2D honeycomb network,which is further linked by the bidentate fma ligands to form a 3D noninterpenetrating open framework with one-dimensional channels being filled by guest molecules.

  14. Nanodiamond-based nanostructures for coupling nitrogen-vacancy centres to metal nanoparticles and semiconductor quantum dots

    Science.gov (United States)

    Gong, Jianxiao; Steinsultz, Nat; Ouyang, Min

    2016-06-01

    The ability to control the interaction between nitrogen-vacancy centres in diamond and photonic and/or broadband plasmonic nanostructures is crucial for the development of solid-state quantum devices with optimum performance. However, existing methods typically employ top-down fabrication, which restrict scalable and feasible manipulation of nitrogen-vacancy centres. Here, we develop a general bottom-up approach to fabricate an emerging class of freestanding nanodiamond-based hybrid nanostructures with external functional units of either plasmonic nanoparticles or excitonic quantum dots. Precise control of the structural parameters (including size, composition, coverage and spacing of the external functional units) is achieved, representing a pre-requisite for exploring the underlying physics. Fine tuning of the emission characteristics through structural regulation is demonstrated by performing single-particle optical studies. This study opens a rich toolbox to tailor properties of quantum emitters, which can facilitate design guidelines for devices based on nitrogen-vacancy centres that use these freestanding hybrid nanostructures as building blocks.

  15. Synthesis and Structure of an Interlock Network Frame of Cobalt( Ⅱ ) Coordination Polymer {[Co(azpy)2(NCS)2] · 1/4EtOH · 1/2H2O}n (azpy = 4,4' -Azobispyridine)

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A compound {[Co(azpy)2(NCS)2]·1/4EtOH·1/2H2O}n(1), where azpy=4,4'- azo-bispyridine, was synthesized and characterized by means of IR, TGA-DTA, magnetic susceptibility and X-ray single crystal diffraction. It consists of two independent sets of fully interlocked two-dimensional networks with the dihedral angle 61. 7°, organized in parallel stacks of the sheets which are made of edge-shared [Co(Ⅱ)]4 squares separated by 0. 906 2 nm, and defined size rhombic channels. The thermal gravimetric analysis indicates that the framework is stable up to 198 C. The variable-temperature magnetic susceptibility measurements indicated that there is a weak antiferromagnetic interaction between the cobalt(Ⅱ) ions in the complex (1).

  16. Synthesis and crystal structure of an organic-inorganic complex [Cu(DMF)3(H2O)2]2[SiMo12O40]·2H2O

    Institute of Scientific and Technical Information of China (English)

    WANG Jingping; DU Xiaodi; DUAN Xianying; NIU Jingyang

    2007-01-01

    The synthesis and crystal structure of an polyoxometalate-based organic-inorganic complex [Cu(DMF)3(H2O)2]2[SiMo12O40]·2H2O (DMF = N, N-dimethyl formamide) is described in this article. It was characterized using elemental analysis, thermal analysis, infrared, ultraviolet, and electron spin resonance spectroscopic studies. The X-ray crystallography analysis showed that the copper centers are pentacoordinated to show the square pyramidal geometry, and the polyanion [SiMo12O40]4- which is semi-coordinated to the copper(Ⅱ) centers prevents the existence of a sixth ligand. In addition, the intracationic hydrogen interaction enhanced the stability of the copper coordination cation.

  17. Hydrothermal Synthesis and Crystal Structure of Zinc(Ⅱ) Dinicotinate Complex [Zn(nic)2(H2O)4](nic=nicotinic acid):A Three-dimensional Hydrogen-bond Network

    Institute of Scientific and Technical Information of China (English)

    MAO Hong-yan; ZHANG Zong-pei; ZHANG Hong-yun; XU Chen; WANG En-bo; WU Qing-an; ZHU Yu

    2004-01-01

    @@ Introduction Nicotinic acid and its transition-metal comple-xes have become increasingly important due to their potential applications as cosmetics or medicines with antitumor, antibacterial and antifungal activities, and the activity in the maintenance of normal glucose metabolism[1-3], etc. A major research effort has been made to generate such materials and to study their biological activity[4-9]. But few of the previous works have directed towards the structure investigation of these metal complexes[6-9]. So, in this report we aim at testing the effect of hydrothermal synthesis on the formation of the crystal structures of crystalline [Zn(nic)2(H2O)4 ](nic=nicotinic acid).

  18. Synthesis and Crystal Structure of an Organic-inorganic Complex [Hg(DMSO)2(H2O)]2 [GeW12O40]·DMSO·H2O

    Institute of Scientific and Technical Information of China (English)

    Jing Ping WANG; Xiao Di DU; Xian Ying DUAN; Jing Yang NIU

    2006-01-01

    An organic-inorganic mercury coordination compound [Hg(DMSO)2(H2O)]2 [GeW12O40]·DMSO·H2O(DMSO =dimethyl sulfoxide) has been synthesized and characterized by IR, UV spectra, elemental analysis, TG-DTA and X-ray single-crystal diffraction. Structural analysis revealed that in the title compound, the mercury is three-coordinated to show the distorted trigonal cone geometry, and depending on the electrostatic interaction to connect the polyanion [α-GeW12O40]4-. TG-DTA study manifests the decomposition temperature of the polyanion framework in the title compound is 513.5℃, which is much higher than that of the anion framework. It means that the formation of the organic-inorganic mercury coordination compound made the polyanion [α-GeW12O40]4- to be more stable.

  19. A three-dimensional structure of vanadium malonate: synthesis, characterization and X-ray structure of [Na 2VO(C 3H 2O 4) 2(H 2O) 2] n

    Science.gov (United States)

    Zhang, Quan-Zheng; Lu, Can-Zhong; Yang, Wen-Bin; Chen, Shu-Mei; Yu, Ya-Qin

    2004-05-01

    A three-dimensional structure [Na 2VO(C 3H 2O 4) 2(H 2O) 2] n was synthesized from the aqueous solution of V 2O 5, malonic acid and HCl. The compound crystallizes in orthorhombic system, space group C222 1 with a=7.2472(9) Å, b=15.9465(2) Å, c=10.3672(1) Å, V=1198.1(3) Å 3, Z=4, and R1=0.0242 for 1027 observed reflections. Single crystal X-ray diffraction reveals that the vanadium atom is coordinated by six oxygen atoms in an octahedral geometry. It is more interesting that one sodium ion is coordinated by two μ 3-OH 2 and six carboxyl oxygen atoms, which exhibits an unusual coordination mode. The malonato-vanadium units are linked up by two sodium ions to an extended network

  20. DNA-Binding Study of Tetraaqua-bis(p-nitrobenzoatocobalt(II Dihydrate Complex: [Co(H2O4(p-NO2C6H4COO2]·2H2O

    Directory of Open Access Journals (Sweden)

    Hacali Necefoglu

    2007-06-01

    Full Text Available The interaction of [Co(H2O4(p-NO2C6H4COO2]. 2H2O with sheep genomicDNA has been investigated by spectroscopic studies and electrophoresis measurements.The interaction between cobalt(II p-nitrobenzoate and DNA has been followed by gelelectrophoresis while the concentration of the complex was increased from 0 to 14 mM.The spectroscopic study and electrophoretic experiments support the fact that the complexbinds to DNA by intercalation via p-nitrobenzoate into the base pairs of DNA. Themobility of the bands decreased as the concentration of complex was increased, indicatingthat there was increase in interaction between the metal ion and DNA.

  1. Experimental investigation of the EPR parameters and molecular orbital bonding coefficients for VO2+ ion in NaH2PO4·2H2O single crystals

    Science.gov (United States)

    Kalfaoğlu, Emel; Karabulut, Bünyamin

    2016-09-01

    Electron paramagnetic resonance (EPR) spectra of VO2+ ions in NaH2PO4·2H2O single crystal have been studied. The spin-Hamiltonian parameters and molecular orbital bonding coefficients were calculated. The angular variation of the EPR spectra shows two different VO2+ complexes. These are located in different chemical environment and each environment contains four magnetically inequivalent VO2+ sites. The crystal field around VO2+ ion is approximately axially symmetric since a strong V=O bond distorts the crystal lattice. Spin Hamiltonian parameters and molecular orbital bonding coefficients were calculated from the EPR data and the nature of bonding in the complex was discussed together.

  2. Hydrothermal Synthesis and Characterization of [V16O38(Cl)][Cu(enMe)2]3.5·2H2O Containing {V16O38} Cluster

    Institute of Scientific and Technical Information of China (English)

    CUI Xiao-bing; ZHENG Shou-tian; SUN Yan-qiong; YANG Guo-yu

    2004-01-01

    Compound [V16O38(Cl)][Cu(enMe)2]3.5*2H2O(1) has been hydrothermally synthesized and characterized by means of single-crystal X-ray diffraction, elemental analysis, IR, EPR and TGA analysis. The X-ray crystallography shows that compound 1 contains a new {V16O38} cluster shell, which is connected by [Cu(enMe)2]2+ coordination fragments into a 3-D framework. The compound crystallized in a monoclinic system with space group P2(1)/n, M=2235.82, a=1.26076(3) nm, b=2.55802(6) nm, c=2.14742(4) nm, β=90.7380(10)°, V=6.9250(3) nm3, Z=4, F(000)=4418, Dc=2.145 g*cm-3, μ=3.227 mm-1,(Δ/σ)=0.000, S=1.066.

  3. Oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system up to 0.7 mol/kg ionic strength at 25 °C

    Science.gov (United States)

    Kim, Sang-Tae; Gebbinck, Christa Klein; Mucci, Alfonso; Coplen, Tyler B.

    2014-01-01

    To investigate the oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system, witherite (BaCO3) was precipitated quasi-instantaneously and quantitatively from Na-Cl-Ba-CO2 solutions of seawater-like ionic strength (I = 0.7 mol/kg) at two pH values (~7.9 and ~10.6) at 25 °C. The oxygen isotope composition of the witherite and the dissolved inorganic carbon speciation in the starting solution were used to estimate the oxygen isotope fractionations between HCO3¯ and H2O as well as between CO3 2 and H2O. Given the analytical error on the oxygen isotope composition of the witherite and uncertainties of the parent solution pH and speciation, oxygen isotope fractionation between NaHCO3° and HCO3¯, as well as between NaCO3¯ and CO3 2, is negligible under the experimental conditions investigated. The influence of dissolved NaCl concentration on the oxygen isotope fractionation in the aragonite-CO2-H2O-NaCl system also was investigated at 25 °C. Aragonite was precipitated from Na-Cl-Ca-Mg-(B)-CO2 solutions of seawater-like ionic strength using passive CO2 degassing or constant addition methods. Based upon our new experimental observations and published experimental data from lower ionic strength solutions by Kim et al. (2007b), the equilibrium aragonite-water oxygen isotope fractionation factor is independent of the ionic strength of the parent solution up to 0.7 mol/kg. Hence, our study also suggests that the aragonite precipitation mechanism is not affected by the presence of sodium and chloride ions in the parent solution over the range of concentrations investigated.

  4. Crystal structure, thermal studies, Hirshfeld surface analysis, vibrational and DFT investigation of organic-inorganic hybrid compound [C9H6NOBr2]2CuBr4·2H2O

    Science.gov (United States)

    Mesbeh, Radhia; Hamdi, Besma; Zouari, Ridha

    2016-12-01

    Single crystals of a hybrid organic/inorganic material with the formula [C9H6NOBr2]2CuBr4·2H2O were studied by X-ray diffraction. The compound crystallizes in the monoclinic system, space group C2/c with the following unit cell parameters: a = 7.8201 (12) Ǻ, b = 18.203 (3) Ǻ, c = 19.486 (3) Ǻ, β = 98.330 (5)°, Z = 4, V = 2744.6 (7) Ǻ3. Crystal structure was solved with a final R = 5.66% for 3483 independent reflections. The atomic arrangement shows an alternation of organic and inorganic layers. Between layers, the cohesion is performed via Osbnd H⋯Br, Csbnd H⋯Br, Nsbnd H⋯Br, Nsbnd H⋯O and Osbnd H⋯O hydrogen bending. Thermogravimetric analysis (TGA) and differential thermal analysis (DTA) measurements have been carried out on [C9H6NOBr2]2CuBr4·2H2O crystal in the temperature range between 50 and 500 °C. The assignment of the observed bands in the solid state FTIR and Raman spectra of the compound was assisted by the theoretically predicted frequencies and compared with data previously reported for similar compounds. The theoretical geometrical parameters in the ground state have been investigated by density functional theory (DFT) with the B3LYP/LanL2DZ level of theory. The optical properties were investigated by optical absorption and show two bands at 279, 300 nm. The percentages of hydrogen bonding interactions are analyzed by Fingerprint plots of Hirshfeld surface.

  5. Requirements for functional models of the iron hydrogenase active site: D2/H2O exchange activity in ((mu-SMe)(mu-pdt)[Fe(CO)2(PMe3)]2+)[BF4-].

    Science.gov (United States)

    Georgakaki, Irene P; Miller, Matthew L; Darensbourg, Marcetta Y

    2003-04-21

    Hydrogen uptake in hydrogenase enzymes can be assayed by H/D exchange reactivity in H(2)/D(2)O or H(2)/D(2)/H(2)O mixtures. Diiron(I) complexes that serve as structural models for the active site of iron hydrogenase are not active in such isotope scrambling but serve as precursors to Fe(II)Fe(II) complexes that are functional models of [Fe]H(2)ase. Using the same experimental protocol as used previously for ((mu-H)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)(+)), 1-H(+) (Zhao et al. J. Am. Chem. Soc. 2001, 123, 9710), we now report the results of studies of ((mu-SMe)(mu-pdt)[Fe(CO)(2)(PMe(3))](2)(+)), 1-SMe(+), toward H/D exchange. The 1-SMe(+) complex can take up H(2) and catalyze the H/D exchange reaction in D(2)/H(2)O mixtures under photolytic, CO-loss conditions. Unlike 1-H(+), it does not catalyze H(2)/D(2) scrambling under anhydrous conditions. The molecular structure of 1-SMe(+) involves an elongated Fe.Fe separation, 3.11 A, relative to 2.58 A in 1-H(+). It is proposed that the strong SMe(-) bridging ligand results in catalytic activity localized on a single Fe(II) center, a scenario that is also a prominent possibility for the enzyme active site. The single requirement is an open site on Fe(II) available for binding of D(2) (or H(2)), followed by deprotonation by the external base H(2)O (or D(2)O).

  6. Crystallization of Two Cyanide-bridged Bimetallic Complexes [LN(DMSO)2(H2O)3Co(CN)6]·H2O (LN = Pr or Nd, DMSO = Dimethylsulfoxide)

    Institute of Scientific and Technical Information of China (English)

    梁淑惠; 车云霞; 郑吉民

    2005-01-01

    Two diadochy cyanide-bridged bimetallic complexes [Pr(DMSO)2(H2O)3Co(CN)6] ·H2O 1 and [Nd(DMSO)2(H2O)3Co(CN)6]·H2O 2 have been synthesized, and their crystal structures were determined by single-crystal X-ray diffraction methods. Crystal data for 1: monoclinic, space group P21/c, a = 7.692(2), b = 30.791(10), c = 9.131(3) (A), β =100.645(5)o, V = 2125.4(11) (A)3, Z = 4, the final R = 0.0422 and Wr = 0.0904 for 3484 observed reflections with I > 2σ(I); and those for 2: monoclinic, space group P21/c, a = 7.692(3), b = 30.902(11), c = 9.152(3) (A), β = 100.665(5)o, V = 2137.8(13) (A)3, Z = 4, the final R = 0.0515 and wR = 0.0906 for 3268 observed reflections with I > 2σ(I). The LN atoms are linked to the Co atoms by cyanide bridging, forming a two-dimensional gridding structure. The LN3+ ions are both eight-coordinated by three cyano nitrogen and five oxygen atoms of two DMSO and three water molecules. The X-ray single-crystal structure analysis shows that the unbridged cyanide ligands between the closest layers interact with the coordinated water molecules through hydrogen bonds to connect the two layers. Therefore, the molecular structure is a 3D hydrogen-bonded network derived from LNCo chains.

  7. Synthesis, Crystal Structure and Thermal Stability of a Novel Hetero-bimetallic Complex: Bis(malonato)tetra-(aqua)calcum(Ⅱ)copper(Ⅱ)%杂-双核配合物[CaCu(C3H2O4)2(H2O)4]n的合成、晶体结构及热稳定性

    Institute of Scientific and Technical Information of China (English)

    傅绪成; 王成刚; 李明田; 王小艳

    2007-01-01

    The title complex, [CaCu(C3H2O4)2(H2O)4]n, with a formula of C6H12CaCuO12 and Mr=379.78 has been synthesized and characterized by single crystal X-ray diffraction structure analysis, elemental analysis, IR spectra and TG-DTG techniques. The results show that the crystal is Orthorhombic, space group Pbcn with a=0.669 21(5)and Z=4. The final R=0.0540 and wR=0.112 8 for 1 189 observed reflections with I>2σ(Ⅰ). The structure of the title complex consists of CaO8 polyhedra and CuO6 elongated octahedra linked together by malonate ligands. The Ca(Ⅱ) cation, on a twofold axis, is coordinated by two water molecules and six malonate O atoms. The Cu(Ⅱ)cation, which lies in a centre of symmetry in an octahedral arrangement, is coordinated by four malonate O atoms Cu distance of 0.762 46(6) nm. The whole 3D structure is maintained and stabilized by the presence of hydrogen bonds. Its thermo gravimetric analysis was determined by TG-DTG techniques. CCDC: 663184.

  8. 一种镧系-过渡金属二维氰桥配合物[Nd(DMSO)2(H2O)2][Ni(CN)4]Cl(DMSO=二甲亚砜)的合成和晶体结构%Synthesis and Crystal Structure of a Cyano-Bridged Lanthanide-Transition-Metal Complex [Nd(DMSO)2(H2O)2][Ni(CN)4]Cl (DMSO=Dimethylsulfoxide) with Two-dimensional Gridding Molecule Structure

    Institute of Scientific and Technical Information of China (English)

    梁淑惠; 车云霞; 郑吉民

    2005-01-01

    The cyano-bridged bimetallic complex [Nd(DMSO)2(H2O)2][Ni(CN)4]Cl with two-dimensional gridding molecule structure was synthesized and characterized. In the complex all four cyano groups of unit Ni(CN)42- are bound to Nd3+ ions. The crystal data for the title complex: monoclinic, space group P21/c, a=0.780 0(3) nm,b=1.5097(6) nm, c=1.683 2(6) nm, β=115.231(14)°, Z=4, μ=4.311 mm-1, final R1=0.020 9, wR2=0.045 4. CCDC:272214.

  9. Thermochemistry on the Complex of Erbium Perchlorate with L-α-Glutamic Acid [Er2(L-Glu)2(H2O)6](ClO4)4·6H2O(s)

    Institute of Scientific and Technical Information of China (English)

    DI, You-Ying; ZHANG, Jian; TAN, Zhi-Cheng

    2007-01-01

    A coordination compound of erbium perchlorate with L-α-glutamic acid, [Er2(Glu)2(H2O)6](ClO4)4·6H2O(s),was synthesized. By chemical analysis, elemental analysis, FTIR, TG/DTG, and comparison with relevant literatures, its chemical composition and structure were established. The mechanism of thermal decomposition of the complex was deduced on the basis of the TG/DTG analysis. Low-temperature heat capacities were measured by a precision automated adiabatic calorimeter from 78 to 318 K. An endothermic peak in the heat capacity curve was observed over the temperature region of 290-318 K, which was ascribed to a solid-to-solid phase transition. The temperature Ttrans, the enthalpy △transHm and the entropy △transSm of the phase transition for the compound were determined to be: (308.73±0.45) K, (10.49±0.05) kJ·mol-1 and (33.9±0.2) J·K-1·mol-1. Polynomial equation of heat capacities as a function of the temperature in the region of 78-290 K was fitted by the least square method.Standard molar enthalpies of dissolution of the mixture [2ErCl3·6H2O(s)+2L-Glu(s)+6NaClO4·H2O(s)] and the mixture { [Er2(Glu)2(H2O)6](ClO4)4·6H2O(s)+6NaCl(s)} in 100 mL of 2 mol·dm-3 HClO4 as calorimetric solvent,and {2HClO4(l)} in the solution A'at T=298.15 K were measured to be, △dHm,1=(31.552±0.026) kJ·mol-1,△dHm,2=(41.302±0.034) kJ·mol-1, and △dHm,3 = (14.986 ± 0.064) kJ·mol-1, respectively. In accordance with Hess law, the standard molar enthalpy of formation of the complex was determined as △fH(-)m = -(7551.0± 2.4) kJ· mol -1 by using an isoperibol solution-reaction calorimeter and designing a thermochemical cycle.

  10. Synthesis and characterization of the open-framework barium bisphosphonate [Ba3(O3PCH2NH2CH2PO3)2(H2O)4].3H2O.

    Science.gov (United States)

    Bauer, Sebastian; Müller, Helen; Bein, Thomas; Stock, Norbert

    2005-12-12

    Following the strategy of using polyfunctional phosphonic acids for the synthesis of open-framework metal phosphonates, the phosphonocarboxylic acid (H2O3PCH2)2NCH2C6H4COOH was used in the hydrothermal synthesis of new Ba phosphonates. Its decomposition led to the first open-framework barium phosphonate [Ba3(O3PCH2NH2CH2PO3)2(H2O)4].3H2O. The synthesis was also successfully performed using iminobis(methylphosphonic acid), (H2O3PCH2)2NH, as a starting material, and the synthesis was optimized to obtain as a pure material. The reaction setup as well as the pH are the dominant parameters, and only a diffusion-controlled reaction led to the desired compound. The crystal structure was solved from single-crystal data: monoclinic; C2/c; a=2328.7(2), b=1359.95(7), and c=718.62(6) pm; beta=98.732(10) degrees ; V=2249.5(3)x10(6) pm3; Z=4; R1=0.036; and wR2=0.072 (all data). The structure of [Ba3(O3PCH2NH2CH2PO3)2(H2O)4].3H2O is built up from BaO8 and BaO10 polyhedra forming BaO chains and layers, respectively. These are connected to a three-dimensional metal-oxygen-metal framework with the iminobis(methylphosphonic acid) formally coating the inner walls of the pores. The one-dimensional pores (3.6x4 A) are filled with H2O molecules that can be thermally removed. Thermogravimetric investigations and temperature-dependent X-ray powder diffraction demonstrate the stability of the crystal structure up to 240 degrees C. The uptake of N,N-dimethylformamide and H2O by dehydrated samples is demonstrated. Furthermore, IR, Raman, and 31P magic-angle-spinning NMR data are also presented.

  11. Heat capacity and thermodynamical properties of the crystal of [RE2(Glu)2(H2O)8](ClO4)4·H2O (RE=Nd,Eu,Dy)

    Institute of Scientific and Technical Information of China (English)

    WU XinMin; LI Wei; TAN ZhiCheng; QU SongSheng

    2009-01-01

    Thermodynamical data of rare earth complexes with amino acid are important for engineering chemistry and fundamental chemistry.However,they have rarely been reported.In this work,a series of crystalline complexes of rare earth perchlorate coordinated with glutamic acid have been synthesized in water medium,and their thermodynamical data,including the heat capacity in low temperature range and the standard enthalpy of formation,were determined.These complexes were identified to be [RE2(Glu)2(H2O)8](ClO4)4.H2O (RE=Nd,Eu,Dy) by using thermogravimetric analysis (TG),differential thermal analysis (DTA),and chemical and elementary analyses.Their purity has been determined.No melting points were observed for all the three complexes.The heat capacity of the complexes was measured by an adiabatic calorimeter from 79 to 370 K.Abnormal heat capacity values were detected for two of the complexes and the decomposition range of one complex was found.The temperature,enthalpy change and entropy change of the decomposition processes of the three complexes were calculated.The polynomial equations of heat capacity in the experimental temperature range have been obtained by least squares fitting.The standard enthalpy of formation was determined by an isoperibol reaction calorimeter at 298.15 K.

  12. Synthesis,Characterization,and DNA Binding Properties of Dinuclear Copper(Ⅱ)Complex [Cu2(TATP)2(L-Leu)2(CIO4)2]2°2H2O

    Institute of Scientific and Technical Information of China (English)

    GU Qin; LIN Qing-bin; LIU Ying-ju; LE Xue-yi; FENG Xiao-long

    2008-01-01

    A dinuclear copper(Ⅱ) complex [Cu2(TATP)2(L-Leu)2(ClO4)2]2.2H2O was synthesized and characterized,where,TATP=1,4,8,9-tetraazatriphenylene,and L-Leu=L-leucinate,The complex was crystallized in the triclinic space group P1,with two independent molecules in a unit cell,Two Cu(Ⅱ) ions in each complex[Cu2(TATP)2(L-Leu)2(ClO4)2]molecule were found to be in different coordination geometries,i.e.,Cu2 or Cu4 of a distorted square-pyramidal geometry coordinated with two nitrogens of TATP,the amino nitrogen and one carboxylate oxygen of L-Leu and one oxygen of perchlorate,and Cul or Cu3 with an octahedral geometry coordinated with the above stated similar coordinated atoms,and another carboxylate oxygen of L-Leu coordinating to Cu2 or Cu4,The complex can interact with CT-DNA by an intercalative mode and cleave pBR322 DNA in the presence of ascorbate.

  13. Synthesis,Crystal Structure and Electrochemical Properties of a One-dimensional Chain Coordination Polymer[Cu(phen)(2,4,6-TMBA)2(H2O)]n

    Institute of Scientific and Technical Information of China (English)

    LI Wei; LI Chang-Hong; YANG Ying-Qun; KUANG Yun-Fei

    2008-01-01

    A one-dimensional chain coordination polymer[Cu(phen)(2,4,6-TMBA)2(H2O)]n has been synthesized by reacting 2,4,6-trimethyl-benzoic acid,1,10-phenanthroline and Cu(Ⅱ)per-chlorate and its structure Was characterized.Crystal data for this complex:tetragonal,space group I41,a=2.0293(3),b=2.0293(3),c=113758(2)nm,a=β=γ=90°,V=5.6657(13)nm3,Dc=1.379g/cm3,Z=8,μ(MoKa)=0.815mm-1,Mr=588.14,F(000)=2456,S=1.047,R=0.0459 and wR=O.1053.The crystal structure shows that two neighboring Cu(Ⅱ)ions are linked together by one bridging-chelating 2,4,6-trimethyl-benzoic group,forming a one-dimensional chain structure.Each Cu(Ⅱ)ion is coordinated with two nitrogen atoms from one 1,10-phenanthroline molecule,three oxygen atoms from three 2,4,6-trimethyl-benzoic acid molecules and one oxygen atom from one water molecule,giving a six-coordinate distorted octahedral coordination geometry.The cyclic voltamrnetry behavior of the complex was also investigated.

  14. Short Wave upwelling Radiative Flux (SWupRF) within NIR range for the selected greenhouse wavelength bands of O2, H2O, CO2 and CH4 by Argus 1000 along with GENSPECT line by line radiative transfer model

    CERN Document Server

    Siddiqui, Rehan; Salem, Naif Al; Quine, Brendan M

    2016-01-01

    This new study develops an algorithm for Short Wave upwelling Radiative Flux (SWupRF) for the spectral variations within near infrared (NIR) from 1100 to 1700 nm wavelength band based on remote sensing data set of Argus 1000 micro-spectrometer observations. We calculate the SWupRF by investigating the total radiative flux due to O2, H2O, CO2 and CH4 and also by the individual gas within the selected wavelength bands of interest. A GENSPECT synthetic line by line radiative transfer model is applied to perform radiative transfer simulations to calculate the radiative flux by varying surface albedo, mixing ratios of the selected greenhouse gases, surface temperature, solar sun and zenith angles with different latitude and longitude of the instrument. Finally, the SWupRFsyn estimated from GENSPECT was compared with SWupRFobs from Argus 1000 over a period of four years (2009 and 2013) covering all seasons. We calculate and compare both the synthetic and real measured observed data set. The synthetic model gives SW...

  15. Hydrothermal Assembly and Structural Characterization of a Novel 3D Coordination Polymer: [Cd2Zn(BTC)2(H2O)4]n·2nH2O

    Institute of Scientific and Technical Information of China (English)

    陈建新; 刘世雄

    2005-01-01

    A hydrothermal reaction of 1,3,5-benzene-tricarboxylic acid (H3BTC) with cad- mium acetate, zinc acetate and pyridine led to the formation of pink crystals of [Cd2Zn(BTC)2- (H2O)4]n·2nH2O 1. Single-crystal X-ray diffraction analysis has revealed that 1 (Cd2ZnC18H18O18) crystallizes in the monoclinic system, space group C2/c with a = 19.4328(7), b = 7.1420(3), c = 18.0426(5)(A), β = 118.035(1)o, V = 2210.3(1) (A)3, Mr = 812.49, Dc = 2.442 g/cm3, Z = 4, μ(MoKα) = 3.081 mm-1 and F(000) =1584. A total of 10735 reflections were collected, of which 2544 were unique. The structure was refined to R = 0.0200 and wR = 0.0603 for 2388 observed reflections with I>2σ(I). The crystal structure consists of cadmium(II)/zinc(II) carboxylates of BTC as well as coordination and discrete water molecules. Extension of the coordination geometry around three metal centers (Cd(1), Cd(2) and Zn(1)), two BTC3- ligands and four coordinated water molecules generates a three-dimensional coordination polymer.

  16. Emerging micropollutant oxidation during disinfection processes using UV-C, UV-C/H2O2, UV-A/TiO2 and UV-A/TiO2/H2O2.

    Science.gov (United States)

    Pablos, Cristina; Marugán, Javier; van Grieken, Rafael; Serrano, Elena

    2013-03-01

    Regeneration of wastewater treatment plant effluents constitutes a solution to increase the availability of water resources in arid regions. Water reuse legislation imposes an exhaustive control of the microbiological quality of water in the operation of disinfection tertiary treatments. Additionally, recent reports have paid increasing attention to emerging micropollutants with potential biological effects even at trace level concentration. This work focuses on the evaluation of several photochemical technologies as disinfection processes with the aim of simultaneously achieving bacterial inactivation and oxidation of pharmaceuticals as examples of emerging micropollutants typically present in water and widely studied in the literature. UV-C-based processes show a high efficiency to inactivate bacteria. However, the bacterial damages are reversible and only when using H(2)O(2), bacterial reproduction is affected. Moreover, a complete elimination of pharmaceutical compounds was not achieved at the end of the inactivation process. In contrast, UV-A/TiO(2) required a longer irradiation time to inactivate bacteria but pharmaceuticals were completely removed along the process. In addition, its oxidation mechanism, based on hydroxyl radicals (OH), leads to irreversible bacterial damages, not requiring of chemicals to avoid bacterial regrowth. For UV-A/TiO(2)/H(2)O(2) process, the addition of H(2)O(2) improved Escherichia coli inactivation since the cell wall weakening, due to OH attacks, allowed H(2)O(2) to diffuse into the bacteria. However, a total elimination of the pharmaceuticals was not achieved during the inactivation process.

  17. Hydro(solvo)thermal Construction of a Copper Coordination Polymer Involving in Situ Ligand Synthesis: Preparation and Structure of [Cu3(bdcO)2(H2O)2]n

    Institute of Scientific and Technical Information of China (English)

    JIANG Ya-Qi; ZHOU Zhao-Hui; WEI Zan-Bin

    2005-01-01

    A hydro(solvo)thermal reaction of 1,3-benzenedicarboxylic acid (bdcH2) and CuSO4·5H2O produced a coordination polymer [Cu3(bdcO)2(H2O)2]n 1. The alkoxyl-1,3-benzene- dicarboxylate trianion (bdcO3-) found in the final product was in situ generated by the hydroxy- lation of bdcH2 during the synthesis. Its crystal structure has been determined by X-ray structural analysis. The complex belongs to a monoclinic system, space group P21/c with C16H10Cu3O12, Mr = 584.86, a = 5.0349(3), b = 10.422(1), c = 15.639(1) (A), β= 91.977(2)o, V = 820.1(1) (A)3, Z = 2, Dc = 2.368g/cm3, μ = 3.931 mm―1, λ(MoKα) = 0.71073 (A), F(000) = 578, the final R = 0.0328 and wR = 0.0742 for 1730 observed reflections with I≥2σ(I). The copper atoms show different coordination environments. Each bdcO group is binds to three copper atoms through oxygen atoms of carboxy- lates and deprononated hydroxy group in bridging and chelating fashions, affording a copper atom coordinated by two [Cu2(bdcO)2]2- 'matallo-ligand' to yield an extending zigzagged layer perpen- dicular to the c axis.

  18. Synthesis and Crystal Structure of a New Dinuclear Copper(Ⅱ) Polymer: [Cu2(bipy)2(Hbtc)2(H2O)2]·(H2O)1/2

    Institute of Scientific and Technical Information of China (English)

    CHEN Pang-Kuan; CHE Yun-Xia; ZHENG Ji-Min

    2006-01-01

    A new dinuclear copper(Ⅱ) polymer [Cu2(bipy)2(Hbtc)2(H2O)2]·(H2O)1/2 1 (bipy=2,2'-bipyridine, H3btc = benzene-1,3,5-tricarboxylic acid) was obtained by the hydrothermal single-crystal X-ray diffraction analysis and identified using elemental analysis and IR spectrum.The title complex crystallizes in monoclinic system, space group P21/c with a = 7.2880(5), b =18.4778(13), c = 13.5465(10)(A), β = 95.9580(10)°, C19H14.50CuN2O7.25, Mr = 450.37, V= 1814.4(2)(A)3, Z=4, Dc = 1.649 g/cm3, μ = 1.253 mm-1, F(000) = 918, Rint = 0.0185, the final R = 0.0271and wR = 0.0710 for 2773 observed reflections (I>2σ(I)). The study results reveal that a pair of distorted square-pyramidal Cu2+ ions are interlinked by bis-monodentate bridging Hbtc2- ligands to constitute a 16-membered ring.

  19. Total cross sections for scattering of electrons from O2,H2O,H2,O3, CO and CO2 at 100-2000eV

    Institute of Scientific and Technical Information of China (English)

    Shi De-Heng; Sun Jin-Feng; Yang Xiang-Dong; Zhu Zun-Lue; Liu Yu-Fang

    2004-01-01

    A complex optical model potential rewritten by the concept of bonded atom, which considers the overlap of electron clouds, is employed to calculate the total cross sections for electron scattering from several simple molecules (O2, H2O, H2, O3, CO and CO2) consisting of C, H and O atoms in an incident energy range of 100-2000eV by the use of the additivity rule at Hartree-Fock level. In the study, the complex optical potential composed of static, exchange,correlation polarization plus absorption contributions firstly uses the bonded-atom concept. The quantitative molecular total cross section results are compared with experimental data and with the other calculations wherever available and good agreement is obtained. It is shown that the additivity rule along with the complex optical model potential rewritten by the concept of bonded atom can be used successfully to calculate the total cross section of electron-molecule scattering above 100eV, whereas the rule together with the complex optical model potential not rewritten by the concept of bonded atom is only successfully used above 300-500eV. So, the introduction of the bonded-atom concept in the complex optical potential can improve the accuracy of the total cross section calculations.

  20. Laser-induced positive ion and neutral atom/molecule emission from single-crystal CaHPO4.2H2O: The role of electron-beam-induced defects

    Science.gov (United States)

    Dawes, M. L.; Hess, W.; Kawaguchi, Y.; Langford, S. C.; Dickinson, J. T.

    We examine laser-induced ion and neutral emissions from single-crystal CaHPO4.2H2O (brushite), a wide-band-gap, hydrated inorganic single crystal, with 248-nm excimer laser radiation. Both laser-induced ion and neutral emissions are several orders of magnitude higher following exposure to 2 keV electrons at current densities of 200 μA/cm2 and doses of 1 C/cm2. In addition to intense Ca+ signals, electron-irradiated surfaces yield substantial CaO+, PO+, and P+ signals. As-grown and as-cleaved brushite show only weak neutral O2 and Ca emissions, whereas electron-irradiated surfaces yield enhanced O2, Ca, PO, PO2, and P emissions. Electron irradiation (i) significantly heats the sample, leading to thermal dehydration (CaHPO4 formation) and pyrolysis (Ca2P2O7 formation) and (ii) chemically reduces the surface via electron stimulated desorption. The thermal effects are accompanied by morphological changes, including recrystallization. Although complex, these changes lead to high defect densities, which are responsible for the dramatic enhancements in the observed laser desorption.

  1. Synthesis and Crystal Structure of Adamantanecarboxylic Acid Complex with Cu(Ⅱ)%金刚烷甲酸铜(Ⅱ)配合物Cu(ada)2(py)2(H2O)的合成和晶体结构

    Institute of Scientific and Technical Information of China (English)

    冯云龙; 胡晓春; 孔黎春

    2002-01-01

    @@ 铜与有机酸形成的配合物对生命体系有着特殊的生物活性和催化作用[1]. 模拟合成生命体系中铜(Ⅱ)与有机酸形成的配合物并对其结构和性能进行研究,对揭示金属酶的结构和认识生命现象具有重要意义[2]. 铜与羧酸作为配位基团的有机酸根形成的配合物已有许多报道[3~5],而以金刚烷基甲酸(adamantanecarboxylic acid,Hada)为配体的金属配合物未见文献报道. 本文以Hada为配体合成了单核铜(Ⅱ)配合物Cu(ada)2(py)2(H2O),对其进行了元素分析和红外光谱表征,并测定了晶体结构.

  2. Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

    Science.gov (United States)

    Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

    2017-04-01

    The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

  3. Synthesis, Properties and Crystal Structure of a Novel Coordinated Polymer: {(H2en)(H3O)[(BiPb(C2O4)4(H2O)2)]·2(H2O)}n

    Institute of Scientific and Technical Information of China (English)

    GUO Wen-Jun; ZHANG Han-Hui; HUANG Chang-Cang; SUN Rui-Qing; CHEN Yi-Ping; CAO Yan-Ning

    2005-01-01

    A novel oxalate compound {(H2en)(H3O)[BiPb(C2O4)4(H2O)2]·2(H2O)}n 1 (en = ethylenediamine) containing lead and bismuth has been synthesized by hydrothermal methods, and structurally characterized by X-ray single-crystal diffraction. It crystallizes in monoclinic, space group P21/c with a = 11.6160(1), b = 12.7426(1), c = 15.5683(5) (A), β = 108.442(4)°, BiPbC10N2O21H21, Mr = 921.46, V = 2186.0(4) (A)3, Z = 4, Dc = 2.800 g/cm3, F(000) = 1712 and μ(MoKα) = 15.837 mm-1. The final R = 0.0502 and wR = 0.1261 for 3391 observed reflections with I > 2(σI). The title com- pound consists of 2-D polyanions and protonized organic amine cations, and they are combined to each other by static attractive force and H-bonds to form the so-called organic-inorganic hybrid material.

  4. Aqueous solvation of Hg(OH)2: energetic and dynamical density functional theory studies of the Hg(OH)2-(H2O)n (n = 1-24) structures.

    Science.gov (United States)

    Amaro-Estrada, J I; Maron, L; Ramírez-Solís, A

    2013-09-19

    A systematic study of the hydration of Hg(OH)2 by the stepwise solvation approach is reported. The optimized structures, solvation energies, and incremental free energies of 1-24 water molecules interacting with the solute have been computed at the B3PW91 level using 6-31G(d,p) basis sets for the O and H atoms. The mercury atom was treated with the Stuttgart-Köln relativistic core potential in combination with an extended optimized valence basis set. One to three direct Hg-water interactions appear along the solvation process. The first solvation shell is fully formed with 24 water molecules. A stable pentacoordinated Hg trigonal bipyramid structure appears for n > 15. Density functional theory (DFT) Born-Oppenheimer molecular dynamics simulations showed the thermal stability of the Hg(OH)2-(H2O)24 structure at room temperature and the persistence of the trigonal bipyramid coordination around Hg. The Gibbs free energy for the first solvation shell is significantly larger for the fully solvated Hg(OH)2 than the one previously obtained for the HgCl2 case, due to σ-acceptor and π-donor properties involving the hydroxyl groups of the solute. This suggests that the transmembrane passage of Hg(OH)2 into the cell via simple diffusion is less favorable compared to the case when the metal is coordinated with two Cl groups.

  5. Synthesis, structure and physicochemical characterization of the hybrid material [C6H16N2O]2 SnCl6·2Cl·2H2O

    Science.gov (United States)

    Belhaj Salah, S.; Pereira da Silva, P. S.; Lefebvre, F.; Ben Nasr, C.; Ammar, S.; Mrad, M. L.

    2017-04-01

    The current study reports the chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel compound [C6H16N2O]2SnCl6·2Cl·2H2O. This compound crystallizes in the triclinic system (space group P - 1, Z = 1) with the following unit cell dimensions: a = 7.9764(9), b = 8.2703(9), c = 12.1103(14)Å, α = 84.469(6), β = 75.679(6), and γ = 64.066(5)°. The structure was solved using 3093 independent reflections down to R = 0.020. The atomic arrangement shows alternation of organic and inorganic entities. The cohesion between these entities is ensured by Nsbnd H…Cl and Osbnd H…Cl hydrogen bonds that build a three-dimensional network. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. X-ray powder, XPS and UV spectrum have been carried out. The DSC profile shows that the title material exhibits dehydration at 339 K.

  6. Bulk modulus of basic sodalite, Na8[AlSiO4]6(OH)2·2H2O, a possible zeolitic precursor in coal-fly-ash-based geopolymers

    KAUST Repository

    Oh, Jae Eun

    2011-01-01

    Synthetic basic sodalite, Na8[AlSiO4] 6(OH)2•2H2O, cubic, P43n, (also known as hydroxysodalite hydrate) was prepared by the alkaline activation of amorphous aluminosilicate glass, obtained from the phase separation of Class F fly ash. The sample was subjected to a process similar to geopolymerization, using high concentrations of a NaOH solution at 90 °C for 24 hours. Basic sodalite was chosen as a representative analogue of the zeolite precursor existing in Na-based Class F fly ash geopolymers. To determine its bulk modulus, high-pressure synchrotron X-ray powder diffraction was applied using a diamond anvil cell (DAC) up to a pressure of 4.5 GPa. A curve-fit with a truncated third-order Birch-Murnaghan equation of state with a fixed K\\'o = 4 to pressure-normalized volume data yielded the isothermal bulk modulus, K o = 43 ± 4 GPa, indicating that basic sodalite is more compressible than sodalite, possibly due to a difference in interactions between the framework host and the guest molecules. © 2010 Elsevier Ltd.

  7. Low-Temperature Heat Capacities and Thermodynamic Properties of Hydrated Nickel L-Threonate Ni(C4H7O5)2·2H2O(s)

    Institute of Scientific and Technical Information of China (English)

    DI You-Ying; TAN Zhi-Cheng; GAO Sheng-Li; CHEN San-Ping; SUN Li-Xian

    2007-01-01

    Low-temperature heat capacities of the compound Ni(C4H7O5)2·2H2O(s) have been measured with an automated adiabatic calorimeter. A thermal decomposition or dehydration occurred in 350-369 K. The temperature,enthalpy and entropy of the dehydration were determined to be (368.141+-0.095)K,(18.809+-0.088)kJ·mol-1 and (51.093+-0.239)J·K-1·mol-1 respertively.The exterimental values of the molar heat capacities in the temperature regions of 78-350 and 368-390 K were fitted to two polynomial equations of heat capacities (Cp,m)with the reduced temperatures (X), [X=f(T)], by a least squares method, respectively. The smoothed molar heat capacities and thermodynamic functions of the compound were calculated on the basis of the fitted polynomials. The smoothed values of the molar heat capacities and fundamental thermodynamic functions of the sample relative to the standard reference temperature 298.15 K were tabulated with an interval of 5 K.

  8. A shock tube study of OH + H(2)O(2) --> H(2)O + HO(2) and H(2)O(2) + M --> 2OH + M using laser absorption of H(2)O and OH.

    Science.gov (United States)

    Hong, Zekai; Cook, Robert D; Davidson, David F; Hanson, Ronald K

    2010-05-13

    The rate constants of the reactions: (1) H2O2+M-->2OH+M, (2) OH+H2O2-->H2O+HO2 were measured in shock-heated H(2)O(2)/Ar mixtures using laser absorption diagnostics for H(2)O and OH. Time-histories of H(2)O were monitored using tunable diode laser absorption at 2550.96 nm, and time-histories of OH were achieved using ring dye laser absorption at 306 nm. Initial H(2)O(2) concentrations were also determined utilizing the H(2)O diagnostic. On the basis of simultaneous time-history measurements of OH and H(2)O, k(2) was found to be 4.6 x 10(13) exp(-2630 K/T) [cm(3) mol(-1) s(-1)] over the temperature range 1020-1460 K at 1.8 atm; additional measurements of k(2) near 1 atm showed no significant pressure dependence. Similarly, k(1) was found to be 9.5 x 10(15) exp(-21 250 K/T) [cm(3) mol(-1) s(-1)] over the same temperature and pressure range.

  9. Chemistry of borate in salt lake brine (XXXIV)-- Phase diagram of thermodynamic nonequilibrium state of MgO-B2O3-18%MgCl2-H2O system at 20℃

    Institute of Scientific and Technical Information of China (English)

    GAO; Shiyang; (高世扬); ZHU; Lixia; (朱黎霞); HAO; Zhixian; (郝志显); XIA; Shuping; (夏树屏)

    2002-01-01

    The crystallization processes of hydrated Mg-borates, boric, magnesium hydroxide and Mg-oxychloride from MgO-B2O3-18%MgCl2-H2O supersaturated solution at 20℃ have been studied by kinetic method. The crystallization solid phases were characterized by X-ray powder diffraction, IR spectra, thermal analysis and chemical analysis. The liquid-solid phase diagram of thermodynamic nonequilibrium state has been given. In this phase diagram, there exist eight crystallization fields, boric acid(H3BO3), trigomagneborite(MgO*3B2O3*7.5H2O, MgO*3B2O3*7H2O), hungchaoite(MgO*2B2O3*9H2O), inderite(2MgO*3B2O3*15H2O), chloropinnoite(2MgO*2B2O3*MgCl2*14H2O), magnesium hydroxide(Mg(OH)2) and magnesium oxychloride (5Mg(OH)2*MgCl2*8H2O).

  10. Structure and Two-dimensional Correlation Infrared Spectroscopy Study of a New One-dimensional Chain Compound:(4,4'-Hbpy)3[NaMo8O26] (4,4'-bpy)2(H2O)4 (bpy = Bipydine)

    Institute of Scientific and Technical Information of China (English)

    CHEN Yi-Ping; ZHANG Han-Hui; KE Da-Mei; SHEN Xiao-Min; HUANG Chang-Cang; SUN Rui-Qing

    2005-01-01

    A novel compound, (4,4'-Hbpy)3[NaMo8O26](4,4'-bpy)2(H2O)4 1 (bpy = bipydine),was synthesized by the hydrothermal method. Single-crystal X-ray diffraction shows that compound 1 belongs to the monoclinic system, space group C2/m with a = 19.1921(5), b = 18.6931(6), c = 9.3821 (3) (A), β = 104.8020(11)°, V = 3254.22(17) (A)3, C50H51Mo8N10NaO30, Mr = 2062.52, Z = 2,F(000) = 2016,μ = 1.591 mm- 1 and Dc = 2.105 g/cm3. The final R = 0.0283 and wR = 0.0912 for 3118 observed reflections (I > 2σ(Ⅰ)). Compound 1 contains the β-[Mo8O26]4- anion, sodium ion, 4,4'-bpy and lattice crystalline water molecules. The β-[Mo8O26] units link the sodium ion to form a chain structure. The infinitechains of [Na(Mo8O26)]3- blocks are surrounded by protonized 4,4'-bpy cations,4,4'-bpy and lattice crystalline water molecules. The 2D-IR correlation spectroscopy study indicates that the stretching vibrations of Mo=O occur more preferentially due to the thermal effect. The TGA analysis shows that compound 1 has high thermal stability.

  11. New iron(II) spin crossover coordination polymers [Fe(μ-atrz)3]X2·2H2O (X = ClO4¯, BF4¯) and [Fe(μ-atrz)(μ-pyz)(NCS)2]·4H2O with an interesting solvent effect.

    Science.gov (United States)

    Chuang, Yu-Chun; Liu, Chi-Tsun; Sheu, Chou-Fu; Ho, Wei-Lun; Lee, Gene-Hsiang; Wang, Chih-Chieh; Wang, Chih-Cheh; Wang, Yu

    2012-04-16

    A potential bridging triazole-based ligand, atrz (trans-4,4'-azo-1,2,4-triazole), is chosen to serve as building sticks and incorporated with a spin crossover metal center to form a metal organic framework. Coordination polymers of iron(II) with the formula [Fe(μ-atrz)(3)]X(2)·2H(2)O (where X = ClO(4)(-) (1·2H(2)O) and BF(4)(-) (2·2H(2)O)) in a 3D framework and [Fe(μ-atrz)(μ-pyz)(NCS)(2)]·4H(2)O (3·4H(2)O) in a 2D layer structure were synthesized and structurally characterized. The magnetic measurements of 1·2H(2)O and 2·2H(2)O reveal spin transitions near room temperature; that of 3 exhibits an abrupt spin transition at ~200 K with a wide thermal hysteresis, and the spin transition behavior of these polymers are apparently correlated with the water content of the sample. Crystal structures have been determined both at high spin and at low spin states for 1·2H(2)O, 2·2H(2)O, and 3·4H(2)O. Each iron(II) center in 1·2H(2)O and 2·2H(2)O is octahedrally coordinated with six μ-atrz ligands, which in turn links the other Fe center forming a strong three-dimensional (3D) network; counteranion and water molecules are located in the voids of the lattice. The FeN(6) octahedron of 3·4H(2)O is formed with two atrz, two pyrazine (pyz) ligands, and two NCS(-) ligands, where the ligands atrz and pyz are bridged between iron centers forming a 2D layer polymer. A zigzag chain of water molecules is found between the layers, and there is a distinct correlation between the thermal hysteresis with the amount of water molecules the exist in the crystal.

  12. 草酸根桥联的双核铜(Ⅱ)配合物[Cu2(phen)2(H2O)2(μ2-C2O4)](NO3)2的合成及晶体结构%Synthesis and Crystal Structure of Oxalato-bridged Binuclear Copper(Ⅱ) Complex [Cu2(phen)2(H2O)2(μ2-C2O4)](NO3)2

    Institute of Scientific and Technical Information of China (English)

    卢文贯; 潘育方; 彭翠红

    2005-01-01

    A new binuclear copper(Ⅱ) complex, [Cu2(phen)2(H2O)2(μ2-C2O4)](NO3)2, has been synthesized and characterized by elemental analysis, IR and UV-Vis spectrum. Its crystal structure was determined by single crystal X-ray diffraction techniques. Crystal data: monoclinic, space group P21/c, α=0.71221(8)nm, b=1.17093(14)nm,c=1.7837(2)nm, β=111.828(2)°, and V=1.3808(3)nm3, Dc=1.769Mg·m-3, Z=2, F(000)=744, R1=0.0254, ωR2=0.0695, Gof=l.077, △ρ=328~-455e·nm-3. The complex is packed by one centrosymmetry binuclear copper(Ⅱ) unit, oxalate dianion and NO3- anion. In the molecule structure of the title complex, two Cu(Ⅱ) ions are bridged by oxalate dianion and each Cu(Ⅱ) ions coordinates with two nitrogen atoms from 1,10-phenanthroline ligand and one oxygen atom from water to form a five-coordinate distorted square-pyramidal configuration. The hydrogen bonds are observed between coordinated water molecules and NO3- anions. The analysis of the crystal structure indicates that the complex has a two-dimensional stacking network structure, which is formed by intramolecular hydrogen bonds, intermolecular hydrogen bonds and stacking effect of aromatic ring. CCDC: 255345.

  13. Preparation, crystal structure, and characterization of an inorganic-organic hybrid polyoxoniobate [Cu(en)2]3[Cu(en)2(H2O)]1.5[K0.5Nb24O72H14.5]2.25H2O

    Indian Academy of Sciences (India)

    Jing-Ping Wang; Hong-Yu Niu; Jing-Yang Niu

    2008-05-01

    An inorganic-organic hybrid polyoxoniobate compound [Cu(en)2]3[Cu(en)2(H2O)]1.5 [K0.5Nb24O72H14.5]2.25H2O (1) was synthesized by reaction of K7HNb6O19.13H2O, Cu(CH3COOH)2.H2O and en (ethylenediamine) in aqueous solution and characterized by IR, ESR spectroscopy and singlecrystal X-ray diffraction method. Structure analysis indicates that compound 1 consists of a new type polyoxoniobate anion [K0.5Nb24O72H14.5]9-, three [Cu(en)2]2+, one point five [Cu(en)2(H2O)]2+, and two point two five crystal water molecules. The structure contains N-H$\\cdots$O hydrogen bonds between the coordinated ethylenediamine and the polyniobate-anion. The whole molecule possesses the 3 symmetry.

  14. sup 5 sup 9 Co NQR study on superconducting Na sub x CoO sub 2 centre dot yH sub 2 O

    CERN Document Server

    Kobayashi, Y; Sato, M

    2003-01-01

    Layered Co oxide Na sub x CoO sub 2 centre dot yH sub 2 O with a superconducting transition temperature T sub c =4.5 K has been studied by sup 5 sup 9 Co NQR. The nuclear spin relaxation rate 1/ sup 5 sup 9 T sub 1 is nearly proportional to temperature T in the normal state. In the superconducting state, it exhibits the coherence peak and decreases with decreasing T below approx 0.8T sub c. Detailed comparison of the 1/T sub 1 T values and the magnetic susceptibilities between Na sub x CoO sub 2 centre dot yH sub 2 O and Na sub x CoO sub 2 implies that the metallic state of the former system is closer to a ferromagnetic phase than that of the latter. These experimental results impose a restriction on the mechanism of the superconductivity.

  15. Precise and accurate isotope fractionation factors (α17O, α18O and αD) for water and CaSO4·2H2O (gypsum)

    Science.gov (United States)

    Gázquez, Fernando; Evans, Nicholas P.; Hodell, David A.

    2017-02-01

    Gypsum (CaSO4·2H2O) is a hydrated mineral containing crystallization water, also known as gypsum hydration water (GHW). We determined isotope fractionation factors (α17O, α18O and αD) between GHW and free water of the mother solution in the temperature range from 3 °C to 55 °C at different salinities and precipitation rates. The hydrogen isotope fractionation factor (αDgypsum-water) increases by 0.0001 units per °C between 3 °C and 55 °C and salinities paleoclimate applications. Between 3 °C and 55 °C, α18Ogypsum-water averages 1.0035 ± 0.0002. This value is more precise than that reported previously (e.g. 1.0041 ± 0.0004 at 25 °C) and lower than the commonly accepted value of 1.004. We found that NaCl concentrations below 150 g/L do not significantly affect α18Ogypsum-water, but αDgypsum-water increases linearly with NaCl concentrations even at relatively low salinities, suggesting a salt correction is necessary for gypsum formed from brines. Unlike oxygen isotopes, the αDgypsum-water is affected by kinetic effects that increase with gypsum precipitation rate. As expected, the relationship of the fractionation factors for 17O and 18O follows the theoretical mass-dependent fractionation on Earth (θ = 0.529 ± 0.001). We provide specific examples of the importance of using the revised fractionation factors when calculating the isotopic composition of the fluids.

  16. Heat capacities and entropies from 8 to 1000 K of langbeinite (K2Mg2(SO4)3), anhydrite (CaSO4) and of gypsum (CaSO4·2H2O)

    Science.gov (United States)

    Robie, Richard A.; Russell-Robinson, Susan; Hemingway, Bruce S.

    1989-01-01

    Heat capacities of K2Mg2(SO4)3 (langbeinite) and CaSO4 (anhydrite) were measured from approximately 8 to 1000 K by combined adiabatic shield calorimetry (8-365 K) and differential scanning calorimetry (350-1000 K). Heat capacities were also measured on natural crystals of gypsum (CaSO4 · 2H2O) between 8.1 and 323.5 K. The molar entropies at 298.15 K, Smo(298.15 K), are 378.8 ± 0.6, 107.4 ± 0.2 and 193.8 ± 0.3 J K−1 mol−1 for langbeinite, anhydrite and gypsum, respectively. The heat capacity in J K−1 mol−1 of langbeinite can be represented by the equation Cp,mo(K2Mg2(SO4)3T) = 535.9 + 0.11011T-1.0200 × 106/T2-4.909 × 10−5T2 -4040.2/T0.5 between 300 and 1000 K with an average deviation of ± 0.4%. For anhydrite the heat capacity between 300 and 1000 K is given by Cp,mo(CaSO4,T) = 372.8 - 0.1574 T +1.695 × 106/T2 + 7.993 × 10−5T2 - 4330.8/T0.5 with an average deviation of ±0.4%.

  17. Syntheses and Crystal Structures of Two Cyano-bridged Bimetallic Complexes [Ln(DMSO)2(H2O)(μ-CN)4Fe(CN)2](Ln= Ce and Eu, DMSO= Dimethylsulfoxide) with Layered Structure

    Institute of Scientific and Technical Information of China (English)

    ZHAO Zhen-Qian; CAI Li-Zhen; CHEN Wen-Tong; GUO Guo-Cong; HUANG Jin-Shun

    2008-01-01

    Two new bimetallic cyano-bridged complexes [Ln(DMSO)2(H2O)(μ-CN)4Fe(CN)2] (Ln = Ce 1, Eu 2) have been prepared by the grinding reaction method and structurally characterized by X-ray single-crystal structure analysis. Crystallographic data for 1: C10H14CeFeN6O3S2, Mr = 526.36, monoclinic, P2/n, a = 7.852(4), b = 10.729(5), c = 11.181(5) (A), β = 96.992(8)°, V = 935.0(7) A3, Z = 2, Dc = 1.870 g/cm3, μ = 3.421 mm-1, F(000) = 512, R = 0.0363 and wR = 0.0971; and those for 2: C10H14EuFeN6O3S2, Mr = 538.20, monoclinic, P2/n, a = 7.739(5), b = 10.668(7), c = 11.008(7) A, β = 96.943(3)°, V = 902.1(11) A3, Z = 2, Dc = 1.981 g/cm3, μ= 4.499 mm-1, F(000) = 522, R = 0.0345 and wR = 0.0855. In each complex the lanthanide ion is seven-coordinated in a pentagonal bipyramidal arrangement, and the Fe(Ⅲ) ion is in a nearly regular octahedral environment. The title complexes can be described as two-dimensional (2-D) stair-like structures, which are further connected by hydrogen bonds to form three-dimensional (3-D) frameworks.

  18. Synthesis and Crystal Structure of a Two-dimensional Silver(I)-Iron(III) Heteronuclear Coordination Polymer:{[Ag4Fe2(SCN)12(H2O)2] [(inaH)2(H2O)2]}n

    Institute of Scientific and Technical Information of China (English)

    LI,Xiu-Ling(李秀玲); TONG,Ming-Liang(童明良); NIU,De-Zhong(牛德仲); CHEN,Jiu-Tong(陈久桐)

    2004-01-01

    The 2-D heteronuclear coordination polymer {[Ag4Fe2(SCN)12(H2O)2] [(inaH)2(H2O)2]}n (1) (inaH is the abbreviation of protonated isonicotinic acid) with chemical formula C24H20Ag4Fe2N14O8S12 has been synthesized and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. The Ag2S2 rings connect two kinds of octahedral geometries of Fe(III) ions, [Fe(NCS)6]3- and [Fe(H2O)2(NCS)4]- units with bridging thiocyanate ions leading to 2-D [Ag4Fe2(SCN)12(H2O)2]2- anion framework. Four kinds of rings including the unprecedented thirty-two membered Ag4Fe4(SCN)8 rings share corners or edges in the 2-D anion layer structure. All thiocyanates coordinate to the metal ions according to the HSAB principle with N atoms binding to the Fe(III) ions and with S atoms binding to Ag(I) ions. Pronoated ina cations stabilize the layer structure as counter ions and hydrogen bonds were formed within the pronoated ina cations dimer and between the dimers and the lattice waters. Crystal data: Mr=1560.44, triclinic, P(1-) a=0.76082(1) nm, b=0.9234 nm, c=1.85611(4) nm, α=103.0170(10)°, β=93.7780(10)°, γ=97.4080(10), V=1.25385(3) nm3, Z=1, μ(Mo Kα)=2.650 mm-1, Dc=2.067 g·cm-3, F(000)=758, R1=0.0412, wR2=0.1003.

  19. Hydrothermal Synthesis, Structure and Bioactivity of Lamellar Cu (DMBC) 2 (H2O) 2(DMBC :2-(3,5-Dimethylphenoxy) acetic Acid) Complex%Cu(DMBC)2(H2O)2(DMBC:3,5-二甲基苯氧基乙酸)配合物层状超分子的水热合成、结构及生物活性

    Institute of Scientific and Technical Information of China (English)

    张有明; 谢永强; 姚虹; 耿志远; 刘江龙; 贺晓旋; 魏太保

    2013-01-01

    用聚乙二醇400为相转移催化剂,由3,5-二甲基苯酚和氯乙酸合成了3,5-二甲基苯氧基乙酸(DMBC),用水热法将它与氯化铜合成了配合物Cu(DMBC)2(H2O)2,通过元素分析、红外光谱对其进行了表征;采用X射线单晶衍射法测定了其晶体和分子结构.其晶体属单斜晶系,P21/c空间群.晶胞参数:a=1.526(2) nm,b=0.7092(11) num,c=1.0942(17) nm,β=104.567(15)°,V=1.146(3) nm3,Z=2,F(000) =478.在分子中,Cu(Ⅱ)分别与2个配体的羧基氧原子和2个水分子配位,中心离子构成稍微变形的平面四边形配位构型.分之间通过氢键和π-π相互作用自组装成稳定的二维层状超分子.利用Gauss03程序,在B3LYP/6-31G水平上对标题化合物进行了量化计算,给出了配合物分子中各原子的净电荷布居,计算结果与测定结果吻合.测试了该配合物对油菜籽发芽生长促进活性和抑菌作用.CCDC:909139%One lamellar coordination compound,Cu(DMBC)2 (H2O)2 (DMBC =2-(3,5-dimethylphenoxy)acetic acid),was hydrothermally synthesized using CuCl2 and 2-(3,5-dimethylphenoxy) acetic acid (DMBC).The ligand,DMBC,was obtained by the reaction of 3,5-dimethylphenol with 2-chloroacetic acid using polyethylene glycol(PEG-400) as the phase transfer catalyst.The compound was characterized by elemental analysis,IR and single crystal X-ray diffraction.The title compound crystallizes in the monoclinic system with space group P21/c,a =1.526 (2) nm,b =0.7092 (11) nm,c =1.0942 (17) nm,β =104.567 (15) °,V =1.146(3) nm3,Z =2,F(000) =478.The centric Cu (Ⅱ) cation situates in the center of a slightly deformed quadrilateral plane and coordinated with two oxygen atoms from two ligands and two water molecules.It further self-assembles into a 2D lamellar supramolecular frameworks via π-π interactions and hydrogen bondings.A quantization calculation of the title compound was carried out at the B3LYP/6-31G level using Gussian 03 program,and the atomic charge distribution within

  20. Observation of the novel "three-pointed star" cage-like (H2O)5 cluster in a polymeric solid {[Ag2(bpp)2(H2O)2](chd)·9H2O}n%固态配位聚合物{[Ag2(bpp)2(H2O)2](chd)·9H2O}n中之新颖“三叉星”笼状(H2O)5水簇的发现

    Institute of Scientific and Technical Information of China (English)

    骆耿耿; 熊红波; 傅志勇; 戴劲草

    2012-01-01

    固态配位聚合物{[Ag2(bpp)2(H2O)2](chd)·9H2O}n(1) (bpp=1,3-二(4-吡啶基)丙烷、H2chd=1,4-环己烷二羧酸)是通过溶液相超声波合成技术获得的,建立在X射线结构分析技术基础上的结构(单斜晶系C2/c空间群,Z=4;晶胞参数a=30.37(2)(A),b=9.271(5)(A),c=18.89(1)(A);β=128.47°;V=4164(4)(A)3)展现出该化合物捕捉了一条有趣的、由“三叉星”笼状五聚体及D2h构型四聚体水簇交替构成的一维水带,该化合物之所以新奇在于其代表了被认为是不太稳定的笼状水五聚体团簇的晶体学范例.第一性原理的密度涵理论(DFT)计算表明,笼状五聚体及D2h构型四聚体水簇的相互连接对于此类欠稳定水簇的稳定性是有益的.%Coordination polymeric solid, {[Ag2(bpp)2(H2O)2](chd)-9H2O}n (1) (bpp = 1,3-bis(4-pyridyl) propane, H2chd = 1,4-cyclo- hexanedicarboxylic acid), has been obtained by the solution phase ultrasonic synthesis techniques. The structure established through X-ray structural analysis shows that the compound traps an interesting ID water tape built by the alternating "three-pointed star" cage-like pentameric and D2h tetrameric clusters (C2/c, Z = 4; a = 30.37(2) A, b = 9.271(5) A, and c = 18.89(1) (A); β = 128.47°; V = 4164(4) (A)3). The novelty of the present complex is the rarely crystallographic example of the cage-shaped water pentamer, which is usually ascribed to a less-stable species. A first-principle density functional theory (DFT) calculation demonstrates that the interconnectivity between cage-like pentamers and D2h, tetramers is beneficial for contribution to the structural stabilization of these less-stable water cluster species.

  1. Nevadaite, (Cu2+, Al, V3+)6 [Al8 (PO4)8 F8] (OH 2 (H2O)22, a new phosphate mineral species from the Gold Quarry mine, Carlin, Eureka County, Nevada: description and crystal structure

    Science.gov (United States)

    Cooper, M.A.; Hawthorne, F.C.; Roberts, Andrew C.; Foord, E.E.; Erd, Richard C.; Evans, H.T.; Jensen, M.C.

    2004-01-01

    Nevadaite, (Cu2+, ???, Al, V3+)6 (PO4)8 F8 (OH)2 (H2O)22, is a new supergene mineral species from the Gold Quarry mine, near Carlin, Eureka County, Nevada, U.S.A. Nevadaite forms radiating clusters to 1 mm of prismatic crystals, locally covering surfaces more that 2 cm across; individual crystals are elongate on [001] with a length:width ratio of > 10:1 and a maximum diameter of ???30 ??m. It also occurs as spherules and druses associated with colorless to purple-black fluellite, colorless wavellite, strengitevariscite, acicular maroon-to-red hewettite, and rare anatase, kazakhstanite, tinticite, leucophosphite, torbernite and tyuyamunite. Nevadaite is pale green to turquoise blue with a pale powder-blue streak and a vitreous luster; it does not fluoresce under ultra-violet light. It has no cleavage, a Mohs hardness of ???3, is brittle with a conchoidal fracture, and has measured and calculated densities of 2.54 and 2.55 g/cm3, respectively. Nevadaite is biaxial negative, with ?? 1.540, ?? 1.548, ?? 1.553, 2V(obs.) = 76??, 2V(calc.) = 76??, pleochroic with X pale greenish blue, Y very pale greenish blue, Z blue, and with absorption Z ??? X > Y and orientation X = c, Y = a, Z = b. Nevadaite is orthorhombic, space group P21mn, a 12.123(2), b 18.999(2), c 4.961(1) A?? , V 1142.8(2) A??3, Z = 1, a:b:c = 0.6391:1:0.2611. The strongest seven lines in the X-ray powder-diffraction pattern [d in A??(I)(hkl)] are: 6.077(10)(200), 5.618(9)(130), 9.535(8)(020), 2.983(6)(241), 3.430(4)(041), 2.661(4)(061 , and 1.844(4)(352). A chemical analysis with an electron microprobe gave P2O5 32.54, Al2O3 27.07, V2O3 4.24, Fe2O3 0.07, CuO 9.24, ZnO 0.11, F 9.22, H2O (calc.) 23.48, OH ??? F -3.88, sum 102.09 wt.%; the valence states of V and Fe, and the amount of H2O, were determined by crystal-structure analysis. The resulting empirical formula on the basis of 63.65 anions (including 21.65 H2O pfu) is (CU2+2.00 Zn0.02 V3+0.98 Fe3+0.01 Al1.15)??4.16 Al8 P7.90 O32 [F8.37 (OH 1.63]??10 (H2O

  2. 配合物[Mn(C_5H_2N_2O_6)·2H_2O]_n的合成、晶体结构及光谱性质%Synthesis,Crystal Structure and Spectral Properties of the Manganese Coordination Polymer [Mn(C_5H_2N_2O_6)·2H_2O]_n with Pyrazole-3,5-Dicarboxylic Acid

    Institute of Scientific and Technical Information of China (English)

    李荣芳; 陈宁; 包鑫

    2012-01-01

    A novel manganese coordination polymer [Mn(C5H2N2O6)·2H2O]4 has been synthesized and it was characterized by elemental analysis,FTIR and X-ray diffraction single-crystal structure analyses.Crystal data:monoclinic,space group P2(1)/c,a=6.4824(13) A,b=6.1325(12) A,c=19.980(4) A,α=90 deg,β=91.925(2) deg,γ=90 deg,V=793.8(3) A3,M =245.05,Z=4,Dc = 2.050Mg.m-3,F(000)=492,Absorption coefficient:μ= 1.671mm-1,Final R indices:R1=0.0263,wR2=0.0692.Single crystal structure determination reveals that the title complex is a novel one-dimensional coordination polymer.The local coordination environment around manganese ion is a distorted octahedron.Two 2D layer super molecular complex systems are formed by the hydrogen bonds and weak interactions between neighboring single cells.Further,some nanometer empties are found in direction in pack structure.%合成了一个新的配合物,经元素分析及X-射线衍射对其结构进行了表征.化合物晶体属单斜晶系,P2(1)/c空间群,晶胞参数:a=6.4824(13),b=6.1325(12),c=19.980(4),α=90°,β=91.925(2)°,γ=90°,V=793.8(3)A3,M=245.05,Z=4,Dc=2.050Mg.m-3,F(000)=492,吸收系数μ=1.671mm-1,最终偏离因子R1=0.0263,wR2=0.0692.化合物的分子结构存在一维链状的结构,由于复杂氢键的存在,它的堆积结构呈二维网状排列,而且在[010]方向看到了纳米空洞.

  3. [Cu(Gly-Gly)(Im)]·2H2O的合成、晶体结构及热化学性质%Synthesis of [Cu(Gly-Gly)(Im)]·2H2O with Its Crystal Structure and Thermochemical Characteristics

    Institute of Scientific and Technical Information of China (English)

    赵艳茹; 王宏胜

    2013-01-01

    Complex [Cu(Gly-Gly)(Im)] -2H2O(s) was prepared by mixing the solution of copper sulfate pentahydrate, glycylglycine and imidazole. The crystal structure of [Cu (Gly-Gly) (Im)] ? 2H2O was determined by X-Ray single crystal diffraction. The crystal belongs monoclinic with space group P2,/n and unit-cell parameters are a= 1.0213(6)nm, b =0.7023(4)nm, c =1.591 l(9)nm, /3=102.393(9)°, V = 1.1147(1 l)nm3, and 2= 4, respectively. The dissolution enthalpies of CuSO4-5H2O(s)+Gly-Gly(s) + Na2SO4(s), Im(s) and [Cu(Gly-Gly) (Im)]· 2H2O(s), 2NaHSO4 · H2O(s) have been determined in 2mol/L HC1 solution by the classical solution calorimetry. According to Hess law, a thermochemical cycle is designed. By calculation, the reaction enthalpy of CuSO4-5H2O(s) + Gly-Gly (s) + Im(s) + Na2SO4(s) =[Cu (Gly-Glv)(Im)]-2H2O(s) + 2Na ·HSO4 · H2O(s) + H2O(1) is calculated, ΔΗθm(298.15K)=(36.763,4±1.132,5)kJ/mol, and furthermore the standard formation enthalpy of [Cu(Gly-Gly)(Im)] · 2H20(s) has also been calculated, ΔΗθm([Cu(Gly-Gly)(Im)]-2H2O(s), 298.15K)=(-l,770.3± 1.4)kJ/mol.%以五水硫酸铜、甘氨酰甘氨酸(Gly-Gly)、咪唑(Im)为原料,制备了甘氨酰甘氨酸咪唑铜配合物,通过×射线单晶衍射测定了配合物的结构.该晶体属单斜晶系,P21/n空间群,a=1.0213(6)nm,b=-0.7023(4)nm,c=1.5911 (9)nm,/3=102.393(9)°,V=1.1147(11)nm3,Z=4.用溶解量热法分别测定了CuSO4· 5H2O(s)+Gly-Gly(s)+Na2SO4(s)、lm(s)和[Cu(Gly-Gly)(Im)]· 2H2O(s)、NaHSO4·H2O(s)在2mol/L HCl中的溶解焓.根据Hess定律设计了一个热化学循环,计算得到CuSO4·5H2O(s)+Gly-Gly(s)+lm(s)+Na2SO4(s)=[Cu(Gly-Gly)(Im)]·2H2O(s)+2NaHSO4· H2O(s)+H2O(I)的反应焓△rHθm(298.15K) =(36.7634±1.1325)kJ/mol,进而求出[Cu(GlyGly)(Im)]·2H2O(s)的标准生成焓△fHθm{[Cu(Gly-Gly)(Im)]· 2H2O(s),298.15K}=(-1770.3±1.4)kJ/mol.

  4. Activation of silicon quantum dots and coupling between the active centre and the defect state of the photonic crystal in a nanolaser

    Institute of Scientific and Technical Information of China (English)

    Huang Wei-Qi; Chen Hang-Qiong; Shu Qin; Liu Shi-Rong; Qin Chao-Jian

    2012-01-01

    A new nanolaser concept using silicon quantum dots (QDs) is proposed.The conduction band opened by the quantum confinement effect gives the pumping levels.Localized states in the gap due to some surface bonds on Si QDs can be formed for the activation of emission.An inversion of population can be generated between the localized states and the valence band in a QD fabricated by using a nanosecond pulse laser.Coupling between the active centres formed by localized states and the defect states of the two-dimensional (2D) photonic crystal can be used to select the model in the nanolaser.

  5. Ferroelectric TGS ((NH sub 2 CH sub 2 COOH) sub 3 centre dot H sub 2 SO sub 4) under high pressure

    CERN Document Server

    Kobayashi, Y; Furuta, H; Endo, S; Deguchi, K

    2002-01-01

    The ferroelectric transition temperature T sub c of (NH sub 2 CH sub 2 COOH) sub 3 centre dot H sub 2 SO sub 4 (TGS), which is a typical order-disorder-type ferroelectric, was determined by dielectric constant and Raman scattering measurements under high pressure. T sub c increased, passed through a maximum and then decreased slightly with increasing pressure, and then abruptly dropped at about 2.5 GPa, where a transition to a new high-pressure phase was confirmed to exist. A tentative p-T phase diagram was proposed for TGS.

  6. Batievaite-(Y), Y2Ca2Ti[Si2O7]2(OH)2(H2O)4, a new mineral from nepheline syenite pegmatite in the Sakharjok massif, Kola Peninsula, Russia

    Science.gov (United States)

    Lyalina, L. M.; Zolotarev, A. A.; Selivanova, E. A.; Savchenko, Ye. E.; Krivovichev, S. V.; Mikhailova, Yu. A.; Kadyrova, G. I.; Zozulya, D. R.

    2016-12-01

    Batievaite-(Y), Y2Ca2Ti[Si2O7]2(OH)2(H2O)4, is a new mineral found in nepheline syenite pegmatite in the Sakharjok alkaline massif, Western Keivy, Kola Peninsula, Russia. The pegmatite mainly consists of nepheline, albite, alkali pyroxenes, amphiboles, biotite and zeolites. Batievaite-(Y) is a late-pegmatitic or hydrothermal mineral associated with meliphanite, fluorite, calcite, zircon, britholite-group minerals, leucophanite, gadolinite-subgroup minerals, titanite, smectites, pyrochlore-group minerals, zirkelite, cerianite-(Ce), rutile, behoite, ilmenite, apatite-group minerals, mimetite, molybdenite, and nickeline. Batievaite-(Y) is pale-cream coloured with white streak and dull, greasy or pearly luster. Its Mohs hardness is 5-5.5. No cleavage or parting was observed. The measured density is 3.45(5) g/cm3. Batievaite-(Y) is optically biaxial positive, α 1.745(5), β 1.747(5), γ 1.752(5) (λ 589 nm), 2 V meas. = 60(5)°, 2 V calc. = 65°. Batievaite-(Y) is triclinic, space group P-1, a 9.4024(8), b 5.5623(5), c 7.3784(6) Å, α 89.919(2), β 101.408(2), γ 96.621(2)°, V 375.65(6) Å3 and Z = 1. The eight strongest lines of the X-ray powder diffraction pattern [ d(Å)(I)( hkl)] are: 2.991(100)(11-2), 7.238(36)(00-1), 3.061(30)(300), 4.350(23)(0-1-1), 9.145(17)(100), 4.042(16)(11-1), 2.819(16)(3-10), 3.745(13)(2-10). The chemical composition determined by electron probe microanalysis (EPMA) is (wt.%): Nb2O5 2.25, TiO2 8.01, ZrO2 2.72, SiO2 29.96, Al2O3 0.56, Fe2O3 0.43, Y2O3 11.45, La2O3 0.22, Ce2O3 0.33, Nd2O3 0.02, Gd2O3 0.07, Dy2O3 0.47, Er2O3 1.07, Tm2O3 0.25, Yb2O3 2.81, Lu2O3 0.45, CaO 24.98, MnO 1.31, MgO 0.01, Na2O 1.13, K2O 0.02, F 2.88, Cl 0.19, H2O 6.75 (determined on the basis of crystal structure data), O = (F,Cl) -1.25, total 97.09 wt.%. The empirical formula based on the EPMA and single-crystal structure analyses is (Y0.81Ca0.65Mn0.15Zr0.12Yb0.11Er0.04Fe3+ 0.04Ce0.02Dy0.02Lu0.02La0.01Tm0.01)Σ2.00((H2O)0.75Ca0.70□0.55)Σ2.00Ca2.00(□0.61Na0

  7. Batievaite-(Y), Y2Ca2Ti[Si2O7]2(OH)2(H2O)4, a new mineral from nepheline syenite pegmatite in the Sakharjok massif, Kola Peninsula, Russia

    Science.gov (United States)

    Lyalina, L. M.; Zolotarev, A. A.; Selivanova, E. A.; Savchenko, Ye. E.; Krivovichev, S. V.; Mikhailova, Yu. A.; Kadyrova, G. I.; Zozulya, D. R.

    2016-05-01

    Batievaite-(Y), Y2Ca2Ti[Si2O7]2(OH)2(H2O)4, is a new mineral found in nepheline syenite pegmatite in the Sakharjok alkaline massif, Western Keivy, Kola Peninsula, Russia. The pegmatite mainly consists of nepheline, albite, alkali pyroxenes, amphiboles, biotite and zeolites. Batievaite-(Y) is a late-pegmatitic or hydrothermal mineral associated with meliphanite, fluorite, calcite, zircon, britholite-group minerals, leucophanite, gadolinite-subgroup minerals, titanite, smectites, pyrochlore-group minerals, zirkelite, cerianite-(Ce), rutile, behoite, ilmenite, apatite-group minerals, mimetite, molybdenite, and nickeline. Batievaite-(Y) is pale-cream coloured with white streak and dull, greasy or pearly luster. Its Mohs hardness is 5-5.5. No cleavage or parting was observed. The measured density is 3.45(5) g/cm3. Batievaite-(Y) is optically biaxial positive, α 1.745(5), β 1.747(5), γ 1.752(5) (λ 589 nm), 2V meas. = 60(5)°, 2V calc. = 65°. Batievaite-(Y) is triclinic, space group P-1, a 9.4024(8), b 5.5623(5), c 7.3784(6) Å, α 89.919(2), β 101.408(2), γ 96.621(2)°, V 375.65(6) Å3 and Z = 1. The eight strongest lines of the X-ray powder diffraction pattern [d(Å)(I)(hkl)] are: 2.991(100)(11-2), 7.238(36)(00-1), 3.061(30)(300), 4.350(23)(0-1-1), 9.145(17)(100), 4.042(16)(11-1), 2.819(16)(3-10), 3.745(13)(2-10). The chemical composition determined by electron probe microanalysis (EPMA) is (wt.%): Nb2O5 2.25, TiO2 8.01, ZrO2 2.72, SiO2 29.96, Al2O3 0.56, Fe2O3 0.43, Y2O3 11.45, La2O3 0.22, Ce2O3 0.33, Nd2O3 0.02, Gd2O3 0.07, Dy2O3 0.47, Er2O3 1.07, Tm2O3 0.25, Yb2O3 2.81, Lu2O3 0.45, CaO 24.98, MnO 1.31, MgO 0.01, Na2O 1.13, K2O 0.02, F 2.88, Cl 0.19, H2O 6.75 (determined on the basis of crystal structure data), O = (F,Cl) -1.25, total 97.09 wt.%. The empirical formula based on the EPMA and single-crystal structure analyses is (Y0.81Ca0.65Mn0.15Zr0.12Yb0.11Er0.04Fe3+ 0.04Ce0.02Dy0.02Lu0.02La0.01Tm0.01)Σ2.00((H2O)0.75Ca0.70□0.55)Σ2.00Ca2.00(□0.61Na0.25( H2O

  8. Syntheses and Structural Researches of Yb3+ Complexes with Nitrilotriacetic Acids--Nine-coordinate K3[Yb(nta)2(H2O)]·5H2O and Eight-coordinate Na3[Yb(nta)2]·6H2O Complexes

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    Yb3+ complexes with two nitrilotriacetic acid molecules were prepared and their compositions were determined as K3[Yb(nta)2(H2O)]*5H2O and Na3[Yb(nta)2]*6H2O by elemental analyses. Their structures were characterized by single-crystal X-ray diffraction analyses. In complex K3[Yb(nta)2(H2O)]*5H2O, the YbN2O7 part forms a nine-coordinate monocapped square antiprismatic structure. In complex Na3[Yb(nta)2]*6H2O, the YbN2O6 part forms an eight-coordinate square antiprismatic structure. It can be seen that the outer cations (K+ and Na+) greatly affect the coordination number and coordinate structure from these results.

  9. Thermochimica Acta Volume 360, Issue 1, 31 August 2000, Pages 17–27 Cover image Synthesis, identification and thermal decomposition of double sulfites like Cu2SO3·MSO3·2H2O (M=Cu, Fe, Mn or Cd)

    OpenAIRE

    2000-01-01

    p.17–27 Double sulfites with empirical formula Cu2SO3•MSO3•2H2O (where M is Cu, Fe, Mn, or Cd) were obtained by saturation with sulfur dioxide gas of an aqueous mixture of MII sulfate and copper sulfate at room temperature. The salts obtained were identified by infrared spectra, X-ray powder diffraction and elemental analysis. The compounds studied are isostructural with the CuII replacement by MnII, FeII, and CdII in Chevreul’s salt (Cu2SO3•CuSO3•2H2O). The thermal behavior of the double ...

  10. Copper diphosphonates with zero-, one- and two-dimensional structures: ferrimagnetism in layer compound Cu3(ImhedpH)(2).2H2O [ImhedpH4=(1-C3H3N2)CH2C(OH)(PO3H2)2].

    Science.gov (United States)

    Cao, Deng-Ke; Xie, Xiao-Ji; Li, Yi-Zhi; Zheng, Li-Min

    2008-10-07

    Reactions of CuSO4 with 2-(1-imidazole)-1-hydroxy-1,1'-ethylidenediphosphonic acid (ImhedpH4) under hydrothermal conditions at different temperatures lead to four new metal phosphonates: Cu(ImhedpH3)2(H2O).2H2O (), Cu(ImhedpH3)2 (), Cu3(ImhedpH2)2(ImhedpH3)(2).4H2O (), and Cu3(ImhedpH)(2).2H2O (). Compounds and have mononuclear structures in which the Cu atoms adopt square pyramidal and square planar geometries, respectively. In compound , a chain structure is observed where the Cu3(ImhedpH2)2(ImhedpH3)2 trimer units are connected by edge-sharing of the {Cu2O5} square pyramids. Compound exhibits a layer structure made up of Cu3(ImhedpH)2 trimer units. The connection of trimers through corner-sharing of {Cu1O4} and {CPO3} tetrahedra results in a two-dimensional layer containing 8- and 16-membered rings. The imidazole groups are grafted on the two sides of the layer. Magnetic studies reveal that ferromagnetic interactions are mediated in , while for compound , ferrimagnetism is observed below 5.8 K.

  11. Research on Thermal Decomposition Process of CoC2O4· 2H2O in Argon Gas%二水草酸钴在氩气中热分解过程及其形貌演变的研究

    Institute of Scientific and Technical Information of China (English)

    傅小明; 薛珊珊; 刘照文

    2011-01-01

    The pyrolysate of CoC2O4·2H2O investigated by TG-DSC and SEM.The results show that there are two stages in the thermal decomposition process of CoC2O4·2H2O in argon gas.The crystal water in CoCO4·2H2O is lost from 150 ℃ to 275 ℃.CoCO4 is pyrolyzed into metallic cobalt from 300 ℃ to 450 ℃.At the same time, there are some spherical particles in the pyrolysate of CoC2O4·2H2O when heated at 347.7 ℃ for 10 min.But the spherical particles in the pyrolysate are sintered into cobalt blocks when heated at 500.0 ℃ for 10 min due to the high decomposition temperature.Therefore,the spherical cobalt particles can be obtained by controlling the thermal decomposition conditions of CoC2O4·2H2O at 500.0 ℃ in argon gas.%通过TG-DSC和SEM对二水草酸钴在氩气中热分解过程进行分析,研究结果 表明:二水草酸钴在氩气中的热分解过程经历了两个阶段,一是在150℃~275℃之间二水草酸钴失去结晶水生成了CoC2O4;二是从300℃~450℃之间CoC2O4热分解为了金属钴.与此同时,二水草酸钴在氩气中热分解温度为347.7℃时并保温10 min,其热分解产物中有细球形颗粒物质生成.在500.0℃时并保温10 min,其热分解产物钴粉由原来的单个球形颗粒因热分解温度较高使得它们烧结连接在一起.因此,适当地控制二水草酸钴500.0℃时在氩气中的热分解条件可以获得球形钴粉颗粒.

  12. Vibrational investigations of CO2-H2O, CO2-(H2O)2, and (CO2)2-H2O complexes isolated in solid neon.

    Science.gov (United States)

    Soulard, P; Tremblay, B

    2015-12-14

    The van der Waals complex of H2O with CO2 has attracted considerable theoretical interest as a typical example of a weak binding complex with a dissociation energy less than 3 kcal/mol. Up to now, experimental vibrational data are sparse. We have studied by FTIR the complexes involving CO2 and water molecules in solid neon. Many new absorption bands close to the well known monomers fundamentals give evidence for at least three (CO2)n-(H2O)m complexes, noted n:m. Concentration effects combined with a detailed vibrational analysis allow for the identification of sixteen, twelve, and five transitions for the 1:1, 1:2, and 2:1 complexes, respectively. Careful examination of the far infrared spectral region allows the assignment of several 1:1 and 1:2 intermolecular modes, confirmed by the observation of combinations of intra + intermolecular transitions, and anharmonic coupling constants have been derived. Our results demonstrate the high sensibility of the solid neon isolation to investigate the hydrogen-bonded complexes in contrast with the gas phase experiments for which two quanta transitions cannot be easily observed.

  13. Vibrational investigations of CO2-H2O, CO2-(H2O)2, and (CO2)2-H2O complexes isolated in solid neon

    Science.gov (United States)

    Soulard, P.; Tremblay, B.

    2015-12-01

    The van der Waals complex of H2O with CO2 has attracted considerable theoretical interest as a typical example of a weak binding complex with a dissociation energy less than 3 kcal/mol. Up to now, experimental vibrational data are sparse. We have studied by FTIR the complexes involving CO2 and water molecules in solid neon. Many new absorption bands close to the well known monomers fundamentals give evidence for at least three (CO2)n-(H2O)m complexes, noted n:m. Concentration effects combined with a detailed vibrational analysis allow for the identification of sixteen, twelve, and five transitions for the 1:1, 1:2, and 2:1 complexes, respectively. Careful examination of the far infrared spectral region allows the assignment of several 1:1 and 1:2 intermolecular modes, confirmed by the observation of combinations of intra + intermolecular transitions, and anharmonic coupling constants have been derived. Our results demonstrate the high sensibility of the solid neon isolation to investigate the hydrogen-bonded complexes in contrast with the gas phase experiments for which two quanta transitions cannot be easily observed.

  14. Observation of a HI leaving group following ultraviolet photolysis of CH 2I 2 in water and an ab initio investigation of the O-H insertion/HI elimination reactions of the CH 2I-I isopolyhalomethane species with H 2O and 2H 2O

    OpenAIRE

    Li, YL; Zhao, C.; Kwok, WM; Guan, X; Zuo, P; Phillips, DL

    2003-01-01

    Ultraviolet/visible absorption and pH measurements that indicate significant production of H + and I - product following ultraviolet photolysis of CH 2I 2 in liquid water are presented. As such, the chemical reactivity of isodiiodomethane (CH 2I-I) with H 2O and 2H 2O is explored using ab initio calculations and compared to previous results. The CH 2I-I isopolyhalomethane species is found to react with water by an O-H insertion/HI elimination reaction mechanism that forms a HI leaving group.

  15. Synthesis, Characterization and Crystal Structure of an Inorganic-organic Composite Metatungstate: [Co(4,4'-bipy)2(H2O)4](4,4'-H2bipy)2[H2W12O40]·5.5H2O

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A novel hybrid compound [Co(4,4'-bipy)2(H2O)4](4,4'- H2bipy)2[H2W12O40]·5.5H2Ohas been synthesized from an acidified aqueous solution and characterized by elemental and thermal analyses, IR and UV spectroscopy, and single-crystal X-ray structure determination. Structure analysis indicates that the title compound is of monoclinic, space group C2/c, with a = 21.315(9), b = 15.303 (7), c = 24.139(10) (A), β = 105.170(5)o, V = 7599(6) (A)3, Mr = 3706.99, Z = 4, F(000) = 6616, Dc = 3.231, μ = 18.395 mm-1, R = 0.0652 and wR = 0.1594. X-ray crystallographic study shows that the title compound consists of one [Co(4,4'-bipy)2(H2O)4]2+ cation, two diprotonated 4,4'-bipyridine molecules, 5.5 water molecules of crystallization, and one metatungstate polyoxoanion [H2W12O40]6-, which approaches an effective Td point symmetry. TG-DTA analysis indicates that the framework of the metatungstate polyoxoanion is collapsed at 587.0 ℃.

  16. Synthesis and Crystal Structure of a Novel Amino-acid-containing Polyoxometalate: K6[Cu(Ala)2(H2O)2]2[Cu4(H2O)2(AsW9O34)2]*16H2O%新型氨基酸-钨砷多金属氧酸盐K6[Cu(Ala)2*(H2O)2]2[Cu4(H2O)2(AsW9O34)2]*16H2O的合成与晶体结构

    Institute of Scientific and Technical Information of China (English)

    王永慧; 胡长文; 王恩波; 胡宁海; 贾恒庆; 邢彦

    2001-01-01

    The novel amino-acid-containing polyoxometalate K6[Cu(Ala)2(H2O)2]2[Cu4(H2O)2\\5(AsW9O34)2]*16H2O was synthesized from the rea ction of K10[Cu4(H2O)2(AsW9O34)2]*20H2O with β-alanine. Its structure has been determined by single crystal X-ray diffraction. It crystallizes in the triclinic space group P1, with a=1.196 3(2) nm, b=1.536 5(3) nm, c=1.591 4(3) nm, α=93.97(3)°, β=110.88(3)°, γ=101.07(3)°, V=2.651 8(9) nm3 and Z=1. Least-squares refinement of the structure leads to R and Rw factors of 0.067 3 and 0.162 8, respectively. An unusual structural feature of the compound is that the polyanion [Cu4(H2O)2(AsW9O34)2]10- is linked with the amino-acid complex of Cu2+ by a μ-oxygen atom.

  17. Molybdenum(VI) coordination chemistry of the N,N-disubstituted bis(hydroxylamido)-1,3,5-triazine ligand, H2bihyat. Water-assisted activation of the Mo(VI)═O bond and reversible dimerization of cis-[Mo(VI)O2(bihyat)] to [Mo(VI)2O4(bihyat)2(H2O)2].

    Science.gov (United States)

    Stylianou, Marios; Nikolakis, Vladimiros A; Chilas, George I; Jakusch, Tamas; Vaimakis, Tiverios; Kiss, Tamas; Sigalas, Michael P; Keramidas, Anastasios D; Kabanos, Themistoklis A

    2012-12-17

    Reaction of the N,N-disubstituted bis(hydroxylamino) ligand 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H(2)bihyat) with cis-[Mo(VI)O(2)(acac)(2)] in tetrahydrofuran resulted in isolation of the mononuclear compound cis-[Mo(VI)O(2)(bihyat)] (1). The treatment of Na(2)Mo(VI)O(4)·2H(2)O with the ligand H(2)bihyat in aqueous solution gave the dinuclear compounds cis-[Mo(VI)(2)O(4)(bihyat)(2)(H(2)O)(2)] (2) and trans-[Mo(VI)(2)O(4)(bihyat)(2)(H(2)O)(2)] (3) at pH values of 3.5 and 5.5, respectively. The structures for the three molybdenum(VI) compounds were determined by X-ray crystallography. Compound 1 has a square-pyramidal arrangement around molybdenum, while in the two dinuclear compounds, each molybdenum atom is in a distorted pentagonal-bipyramidal environment of two bridging and one terminal oxido groups, a tridentate (O,N,O) bihyat(2-) ligand that forms two five-membered chelate rings, and a water molecule trans to the terminal oxido group. The dinuclear compounds constitute rare examples containing the {Mo(2)(VI)O(2)(μ(2)-O(2))}(4+) moiety. The potentiometry revealed that the Mo(VI)bihyat(2-) species exhibit high hydrolytic stability in aqueous solution at a narrow range of pH values, 3-5. A subtle change in the coordination environment of the five-coordinate compound 1 with ligation of a weakly bound water molecule trans to the oxido ligand (1w) renders the equatorial oxido group in 1w more nucleophilic than that in 1, and this oxido group attacks a molybdenum atom and thus the dinuclear compounds 2 and 3 are formed. This process might be considered as the first step of the oxido group nucleophilic attack on organic substrates, resulting in oxidation of the substrate, in the active site of molybdenum enzymes such as xanthine oxidase. Theoretical calculations in the gas phase were performed to examine the influence of water on the dimerization process (1 → 2/3). In addition, the molecular structures, cis/trans geometrical isomerism for the

  18. A study of the x-irradiated Cs sub 5 H sub 3 (SO sub 4) sub 4 centre dot H sub 2 O crystal by EPR in the 80-415 K temperature range

    CERN Document Server

    Waplak, S; Baranov, A I; Shuvalov, L A

    1997-01-01

    The EPR spectra of the x-irradiated fast proton conductor Cs sub 5 H sub 3 (SO sub 4) sub 4 centre dot H sub 2 O were investigated in the temperature range of 80-415 K. Two kinds of paramagnetic SO sub 4 sup - centres with different proton configurations below about 370 K and freeze-out behaviour of one of them below about 200 K were observed. The role of acid proton dynamics with respect to the glassy-like transition is discussed. (author)

  19. Aspects of the historical development of targetry for heavy ions of 0.05-2000 A centre dot MeV at GSI

    CERN Document Server

    Folger, H

    1999-01-01

    The progressively improved GSI accelerators provide beams of heavy ions from energies of 0.05-2000 A centre dot MeV at high particle intensities now. Therefore, a wide variety of common and new heavy-ion target techniques had to be installed and developed during the past 25 years to prepare and characterize self-supported or backed heavy-ion-targets of chemical elements and compounds from hydrogen (as polyethylene) to uranium. The thickness ranged from 2x10 sup - sup 6 to 20 g/cm sup 2 for beam spots of about 5 mm in diameter. Homogeneity, surface structure or individual shape had to be adapted to the needs of each experiment. Special setups were required for targets of poisonous materials, of highly enriched stable isotopes or those of radioactive species in minute amounts. The capability of thin-layer technologies was as well applied to prepare and measure stripper foils or various high-vacuum deposits for experimental or accelerator purposes. The development of different rotating target wheels and control ...

  20. NMR investigation on isotope effect of glycinium phosphite H sub 3 NCH sub 2 COOH centre dot H sub 2 PO sub 3

    CERN Document Server

    Ishibashi, T

    2003-01-01

    The motions of the phosphite anions and glycinium cations in H sub 3 NCH sub 2 COOH centre dot H sub 2 PO sub 3 (GPI) and its deuterated analogue (DGPI) were investigated by sup 1 H, sup 1 sup 3 C and sup 3 sup 1 P spin-lattice relaxation times T sub 1. For both GPI and DGPI, T sub 1 's of the sup 1 H, sup 1 sup 3 C and sup 3 sup 1 P nuclei reflect the amino rotation, methylene libration and motion of the phosphite anions, respectively. Activation energies obtained from T sub 1 's of sup 1 H, sup 1 sup 3 C and sup 3 sup 1 P nuclei are 28.6(2), 26.0(4) and 26.2(4) kJ/mol for GPI and are 34.9(6), 27(1), 47(2) kJ/mol for DGPI, respectively. The deuterium substitution increases E sub a for the motion influenced by the hydrogen bonding. In all the observed motions, correlation times of DGPI are larger than those of GPI. (author)

  1. A Study of the Isothermal Solubility of Ternary Systems CuSO4(ZnSO4)-CO(NH2)2-H2O at 30 ℃%CuSO4(ZnSO4)-CO(NH2)2-H2O三元体系在30℃时的等温溶度研究

    Institute of Scientific and Technical Information of China (English)

    张逢星; 赵霈; 杨琴; 郭利娟; 史启祯

    1999-01-01

    报道了CuSO4(ZnSO4)-CO(NH2)2-H2O两个三元体系在30℃时的等温溶度及饱和溶液的折光率,绘制了相应的溶度图和折光率-组成图.两个三元体系中分别形成了组成为CuSO4·3CO(NH2)2·H2O(异成分溶解)和ZnSO4·CO(NH2)·2H2O(同成分溶解)的化合物,并通过元素分析、红外光谱、X射线粉末衍射及热分析对新相进行了表征.

  2. Effect of Soil Water Stress on CO2/H2O Exchange Parameters in Wheat Leaves%水分胁迫对冬小麦叶片CO2/H2O交换参数的影响

    Institute of Scientific and Technical Information of China (English)

    张永强; 刘昌明; 杨永辉; 沈彦俊

    2001-01-01

    Changes of CO2/H2O exchange parameters were continually measuredin winter wheat under different water stress stages.The results showed that photosynthesis rate and transpiration rate of winter wheat in water stress conditions were obviously lower than that in non-stress conditions.After water stress,both of them slowly increased and even overtook that on sufficient irrigation treatment. Responses of winter wheat to water stress in different growth stages were different.To some extent, water stress can improve crop water use efficiency,speed up the process of milking.Under water stress condition,stomatal conductance limited diurnal changes of photosynthesis and transpiration in the morning but not in the afternoon.Transpiration is more sensitive to water stress than photosynthesis.

  3. 十四烷基二甲基苄基氯化铵的合成及晶体结构%Crystal Structure and Characterization of Tetradecyl Dimethyl Benzyl Ammonium Chloride C23H42ClN·2H2O

    Institute of Scientific and Technical Information of China (English)

    王瑛; 纪明中; 严莲荷

    2005-01-01

    合成了标题化合物C23H42ClN·2H2O (CCDC No: 227826),得到无色柱状晶体.晶体属正交晶系,空间群为P21/c, 晶胞参数a=2.0510(4)nm,b=1.1720(2) nm,c=1.0800(2) nm, V=2.5959(9) nm3,Mr=404.06,Z=4,Dc=1.034 g/cm3,F(000)=896,R=0.0590,wR=0.1789.4个C-N键的键长范围在0.1498(4)~0.1535(4) nm,热分析表明标题化合物在370.6 ℃完全分解.

  4. Synthesis and Structural Characterization of 2-Pyrazinecarboxylate Copper Compound {[Cu2 (Pyz) 2 (H2O) 4]·SO4}n (Pyz=2-pyrazinic acid)%2-吡嗪羧酸铜配合物的合成及其结构表征

    Institute of Scientific and Technical Information of China (English)

    禹良才; 赖兰

    2009-01-01

    Solvothermal reaction of 2-pyrazinic acid with Cu(SO4) 2·5H2O yields the title complex {[Cu2 (Pyz) 2 (H2O) 4]·SO4}n (1), which was characterized by elemental analysis, IR and single crystal X-ray diffraction structural analysis. The complex 1 crystallizes in Monoclinic system, space group P21/c, with lattice parameters a=1.126 87(6)nm, b=0.073 511 (4) nm,c=1.185 06(7) nm,β=95.070(2)°,and V=0.977 83(9) nm3,Z=4,Dc=2.172 Mg·m-3. CCDC:692347.

  5. [Sr(CHZ)(TNR)(H2O)(OH)]2·2H2O的晶体结构和热分解机理%Crystal Structure and Thermal Decomposition Mechanism of [Sr(CHZ)(TNR)(H2O)(OH)]2· 2H2O

    Institute of Scientific and Technical Information of China (English)

    郑红; 张同来; 张建国; 乔小晶; 杨利; 孙远华

    2006-01-01

    The coordination compound of [Sr(CHZ) (TNR)(H2O) (OH)]2· 2H2O (TNR: 2,4,6-trinitroesorcinol, CHZ:carbohydrazide) was prepared by reacting CHZ solution and strontium styphnate solution (obtained through the reaction of strontium carbonate and styphnic acid). The molecular structure was characterized by using X-ray diffraction analysis, element analysis and FTIR analysis. The crystal belongs to triclinic with space group P(-1). The unit cell parameters were as follows: a=0.725 2(2) nm, b=1.021 2(2) nm, c=1.144 0(2) nm, α=69.50(3)°, β=78.82(3)°, γ=84.64(3)° and Z=2. The thermal decomposition of the compound is studied using differential scanning calorimetry (DSC) and thermogravimetry thermogravimetry-derivative (TG-DTG) techniques. CCDC: 269310.

  6. Synthesis, spectral characterizations and biological studies of transition metal mixed ligand complexes: X-ray crystal structures of [Cu(oda)(Bipy)(H 2O)]·4H 2O and [VO(oda)(Bipy)]·2H 2O

    Science.gov (United States)

    Siddiqi, Zafar A.; Sharma, Prashant K.; Shahid, M.; Khalid, Mohd.; Kumar, Sarvendra

    2011-05-01

    The ternary complexes of stoichiometries [M(oda)(Bipy)H 2O]· xH 2O [M = Cu ( 1), x = 4; Co ( 2), x = 2; Ni ( 3), x = 4 or Cr ( 4), x = 3] and [VO(oda)(Bipy)]·2H 2O ( 5), where H 2oda = oxydiacetic acid and Bipy = 2,2'-bipyridine, were prepared and characterized employing elemental, FAB-Mass, FT-IR, EPR, 1H and 13C NMR spectroscopic analyses. X-ray crystallography of ( 1) and ( 5) indicated a six coordinate distorted geometry. The antimicrobial activities of the complexes were investigated against Escherichia coli(k-12), Bacillus subtilis (MTC-121), Staphylococcus aureus (IOASA-22), Salmonella typhymurium (MTCC-98), Candida albicans, Aspergillus fumigatus and Penicillium marneffei. The superoxide dismutase (SOD) mimic activity of the Cu(II) complex ( 1) was assessed employing NBT assay.

  7. A Comparative Time Differential Perturbed Angular Correlation Study of the Nuclear Quadrupole Interaction in HfF4·HF·2H2O Using 180mHf and 181Hf(β-)181Ta as Nuclear Probes: Is Ta an Innocent Spy?

    Science.gov (United States)

    Butz, Tilman; Das, Satyendra K.; Manzhur, Yurij

    2009-02-01

    We report on a comparative study of the nuclear quadrupole interaction of the nuclear probes 180mHf and 181Hf(β -)181Ta in HfF4・HF・2H2O using time differential perturbed angular correlations (TDPAC) at 300 K. For the first probe, assuming a Lorentzian frequency distribution, we obtained ωQ= 103(4) Mrad/s, an asymmetry parameter η = 0.68(3), a linewidth δ = 7.3(3.9)%, and full anisotropy within experimental accuracy. For the second probe, assuming a Lorentzian frequency distribution, we obtained three fractions: (1) with 56.5(7)%, ωQ= 126.64(4) Mrad/s and η = 0.9241(4) with a rather small distribution δ = 0.40(8)% which is attributed to HfF4・HF・2H2O; (2) with 4.6(4)%, ωQ = 161.7(3) Mrad/s and η = 0.761(4) assuming no line broadening which is tentatively attributed to a small admixture of Hf2OF6・H2O; (3) the remainder of 39.0(7)% accounts for a rapid loss of anisotropy and is modelled by a perturbation function with a sharp frequency multiplied by an exponential factor exp(-λ t) with λ = 0.55(2) ns-1. Whereas the small admixture of Hf2OF6・H2O escapes detection by the 180mHf probe, there is no rapid loss of roughly half the anisotropy as is the case with 181Hf(β -)181Ta. This loss could in principle be due to fluctuating electric field gradients originating from movements of nearest neighbour HF adducts and/or H2O molecules after nuclear transmutation to the foreign atom Ta which are absent for the isomeric probe. Alternatively, paramagnetic Ta ions could lead to fluctuating magnetic dipole fields which, when combined with fluctuating electric field gradients, could also lead to a rapid loss of anisotropy. In any case, Ta is not an "innocent spy" in this compound. Although 180mHf is not a convenient probe for conventional spectrometers, the use of fast digitizers and software coincidences would allow to use all γ -quanta in the stretched cascade which would greatly improve the efficiency of the spectrometer. 180mHf could also serve as a Pu

  8. The calcium oxotellurate(IV) nitrates Ca5Te4O12(NO3)2(H2O)2 and Ca6Te5O15(NO3)2 . Non-classic order/disorder polytypism and a rigid framework structure

    Science.gov (United States)

    Stöger, Berthold; Weil, Matthias

    2013-04-01

    Single crystals of two novel calcium oxotellurate(IV) nitrates were grown under hydrothermal conditions and were structurally characterized by X-ray diffraction. Ca_5Te_4{O}_{12}(NO_3)_2(H_2O)_2 [Cc, Z=4, a=25.258(3) Å, b=5.7289(7) Å, c=17.0066(19) Å, β =124.377(2)°, R[F^2 > 2σ (F^2)]=0.043, 4083 F^2 data, 281 parameters] can be described as a non-classic order/disorder (OD) structure, which fulfills the basic principle of OD theory, viz. local equivalence of polytypes, but does not strictly follow the vicinity condition (VC) of OD theory. The structure is made up from an alternating stacking of non-polar layers composed of isolated [TeO_3] units and Ca^{2+} ions and polar layers containing NO_3^- ions and water molecules. The electron lone-pairs of the [TeO_3] units protrude into the free space of the anion/water layers. The crystal under investigation was a non-classic OD-twin of domains of a maximum degree of order (MDO). At the twin plane a fragment of the second MDO polytype is located. The main building blocks of Ca_6Te_5{O}_{15}(NO_3)_2 [P2_1/c, Z=4, a=15.494(2) Å, b=5.6145(7) Å, c=39.338(4) Å, β =142.480(5)°, R[F^2 > 2σ (F^2)]=0.043, 3026 F^2 data, 307 parameters] are isolated [TeO_3] units and Ca^{2+} ions which are connected to a three-dimensional framework perforated by channels in which the N atoms of the nitrate anions are located and the electron lone-pairs of the [TeO_3] units protrude. The structure can topologically be derived from the structure of Ca_5Te_4{O}_{12}(NO_3)_2(H_2O)_2 by removing the water molecules and connecting the CaTeO_3 layers with additional [TeO_3] units and Ca^{2+} ions.

  9. 新型三维刚柔多羧酸稀土配位聚合物,[Sm(μ3-O)(nic)3(ad)0.5(H2O)]和[Pr(nic)(ad)·2H2O]的水热合成、结构和性质

    Institute of Scientific and Technical Information of China (English)

    2013-01-01

      利用水热合成方法,以刚性羧酸配体烟酸或均苯四甲酸为第一配体,以柔性羧酸配体己二酸为第二配体,我们成功设计合成了2个结构新颖的稀土配位聚合物,[Sm(μ3-O)(nic)3(ad)0.5(H2O)](1),[Pr(nic)(ad)·2H2O](2)(H4btec=1,2,4,5-均苯四甲酸;Hnic=烟酸;H2ad=己二酸)并通过元素分析、红外光谱、X 射线单晶结构分析对标题配合物进行了表征.此外,我们还对标题化合物的热稳定性做了详细的分析.

  10. Synthesis and Properties of Prussian Blue Analogue Cd2[Fe(CN)6]·2H2O Nanorods%普鲁士蓝衍生物Cd2[Fe(CN)6]·2H2O纳米棒的合成与表征

    Institute of Scientific and Technical Information of China (English)

    钱江华; 王金敏

    2016-01-01

    Using polyethylene glycol (PEG-400) as the surfactant, Prussian blue analogue Cd2[Fe(CN)6]· 2H2O nanorods with a diameter of around 500 nm were synthesized by hydrothermal process. The products were coated on indium tin oxide (ITO) coated glasses by spin-coating. Cyclic voltammetry curves of the films were measured by electrochemical workstation. The results show that the oxidation and reduction potentials of the film are 0.32 V and 0.26 V.%以聚乙二醇(PEG-400)为表面活性剂,采用水热法合成了直径约为500 nm的普鲁士蓝衍生物Cd2[Fe(CN)6]·2H2O纳米棒。将其旋涂到氧化铟锡(ITO)玻璃上制成薄膜,用电化学工作站对薄膜进行循环伏安测试,测得该薄膜的氧化电位为0.32 V,还原电位为0.26 V。

  11. Synthesis and Physico-chemical studies of a new non-centrosymmetric organic-inorganic hybrid material: [2,3-(CH3)2C6H3NH3]4 BiBr6NO3.2H2O

    Indian Academy of Sciences (India)

    Z Aloui; V Ferretti; S Abid; M Rzaigui; C Ben Nasr

    2015-03-01

    Organic-inorganic hybrid single crystals of [2,3-(CH3)2C6H3NH3]4BiBr6NO3.2H2O were obtained by slow evaporation at room temperature and characterized by X-ray diffraction, IR and solid state NMR. This compound crystallizes in orthorhombic non-centrosymmetric space group Pca21 with the following lattice parameters: a=25.8217(1), b=7.8909(2), c=21.4328(3) Å, V=4367.07(13) Å3 and Z=4. The structure was refined to R = 0.057 for 7069 independent reflections. The crystal is built up of 2,3-dimethylanilinium cations, [BiBr66]3−, disordered [NO3] anions and water molecules. The crystal packing is governed by a threedimensional network of O-H... O, N-H... O and N-H... Br hydrogen bonds and van derWaals interaction. The infrared spectrum has been interpreted on the basis of literature data. Solid state 13C CP-MAS-NMR spectrum is in agreement with the X-ray structure.

  12. {[Gd(DMF)3(DMSO)(H2O)3](μ-CN)[Fe(CN)5]}·2H2O的合成,结构表征和磁性%Synthesis,Structural Characterization and Magnetic Properties of {[Gd(DMF)3(DMSO)(H2O)3](μ-CN)[Fe(CN)5]}·2H2O

    Institute of Scientific and Technical Information of China (English)

    陈文通; 蔡丽珍; 吴阿青; 郭国聪; 黄锦顺; 董振超; Akiyuki Matsushita

    2004-01-01

    A new cyano-bridged GadoliniumⅢ-IronⅢ complex {[Gd(DMF)3(DMSO)(H2O)3](μ-CN)[Fe(CN)5]}·2H2O (DMF= N,N-dimethylformamide; DMSO=dimethylsulfoxide) was synthesized by the grinding reaction method. It crysta llizes in the triclinic, space group P1 with cell parameters: a=0.903 63(2) nm, b=1.250 78(3) nm, c=1.413 03(1) nm, α=93.174(1)°, β=94.406(1)°, γ=91.817(2)°, and V=1.588 87(5) nm3, Dc=1.582 g·cm-3, Z=2, Mr=756.72, F(000)=760,μ=2.645 mm-1. The slightly distorted square-antiprism eightfold-coordinated Gd(Ⅲ) and the approxi mately oriented octahedrally sixfold-coordinated Fe(Ⅲ) are linked by a cyano-bridge group to construct a dinuclear compound. The {[Gd(DMF)3(DMSO)(H2O)3](μ-CN)[Fe(CN)5]} species are held together via hydrogen bonds to form a three-dimensional framework. The Gd(Ⅲ)-Fe(Ⅲ) interaction is antiferromagnetic.

  13. Two different zinc(II)-aqua complexes held up by a metal-oxide based support: Synthesis, crystal structure and catalytic activity of [HMTAH]2[{Zn(H2O)5}{Zn(H2O)4}{Mo7O24}].2H2O (HMTAH = protonated hexamethylenetetramine)

    Indian Academy of Sciences (India)

    T Arumuganathan; A Srinivasarao; T Vijay Kumar; Samar K Das

    2008-01-01

    An inorganic−organic hybrid material, [HMTAH]2[{Zn(H2O)5}{Zn(H2O)4}{Mo7O24}].2H2O (1) (where HMTAH = protonated hxamethylenetetramine) has been synthesized and structurally characterized. The compound 1 crystallizes in a monoclinic space group 2/. The crystal data of 1: = 43.12(3), = 12.399(10), = 16.285(13), = 111.131(11), = 8. Its crystal structure shows that two different Zn(II)-aqua complexes, [Zn(H2O)5]2+ and [Zn(H2O)4]2+ are covalently coordinated to a heptamolybdateanion [Mo7O24]6- resulting in an anionic species of polyoxometalate supported zinc-aqua complexes, [{Zn(H2O)}{Zn(H2O)4}{Mo7O24}]2-, that is stabilized with two protonated hexamethylenetetramine cations in the title compound 1. In the crystal structure, both lattice water molecules are found to interact with the heptamolybdate cluster anion and the protonated hexamethylenetetramine cation resulting in an intricate three-dimensional hydrogen bonding network. Interestingly, compound 1 exhibits catalytic activity towards oxidation of some primary alcohols.

  14. Energies and wave functions of an off-centre donor in hemispherical quantum dot: Two-dimensional finite difference approach and ritz variational principle

    Energy Technology Data Exchange (ETDEWEB)

    Nakra Mohajer, Soukaina; El Harouny, El Hassan [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); El Khamkhami, Jamal [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); and others

    2016-09-15

    Eigenvalues equation solutions of a hydrogen-like donor impurity, confined in a hemispherical quantum dot deposited on a wetting layer and capped by an insulating matrix, are determined in the framework of the effective mass approximation. Conduction band alignments at interfaces between quantum dot and surrounding materials are described by infinite height barriers. Ground and excited states energies and wave functions are determined analytically and via one-dimensional finite difference approach in case of an on-center donor. Donor impurity is then moved from center to pole of hemispherical quantum dot and eigenvalues equation is solved via Ritz variational principle, using a trial wave function where Coulomb attraction between electron and ionized donor is taken into account, and by two-dimensional finite difference approach. Numerical codes developed enable access to variations of donor total energy, binding energy, Coulomb correlation parameter, spatial extension and radial probability density with respect to hemisphere radius and impurity position inside the quantum dot.

  15. 配聚物[Cd2(2,5-pdc)2(H2O)4]n的光电性能%The photo-electric propery of the polymer[Cd2 (2,5-pdc)2 (H2 O)4 ]n

    Institute of Scientific and Technical Information of China (English)

    牛淑云; 计雅楠; 刘佳操; 丁榆

    2014-01-01

    The polymer [Cd2 (2 ,5-pdc)2 (H2 O)4 ]n has been synthesized by hydrothermal method with the 2 ,5-H2 pdc as ligand .The crystal structure of the polymer was determined by single crystal X ray diffraction .Structural analysis shows that the asymmetric unit is Cd2(2 ,5-pdc)2(H2O)4 ,in which the two independent Cd(Ⅱ )ions(Cd1 and Cd2)are all six-coordinated .In the crystal ,Cd(Ⅱ )ions are bridged by the O atoms of pdc2 - groups into 2D extended structure .Moreover ,the intermolecular H-bonds connect 2D layers into 3D structure .The photo-electric property of the polymer was investiga-ted by surface photovoltage spectroscopy (SPS) .The result indicates that the polymer exhibits posi-tive surface photovoltage responses in the range of 300~800 nm ,so it possesses certain photo-electric conversion property .The UV-Vis-NIR and IR spectra of the polymer were measured and analyzed . And the SPS spectrum has been related with its UV-Vis-NIR spectrum .%采用水热合成法,以2,5-吡啶-二羧酸为配体,得到了Cd(Ⅱ)配聚物:[Cd2(2,5-pdc)2(H2 O )4]n (2,5-H2 pdc=2,5-吡啶-二羧酸)。采用X射线单晶衍射确定了配聚物的晶体结构。配聚物的不对称单元为 Cd2(2,5-pdc)2(H2 O)4,其中两个不等效的金属Cd(Ⅱ)离子均为6配位。在配聚物晶体中,Cd(Ⅱ)离子之间通过pdc2-上的羧基O原子连接,形成了具有2D结构的配聚物,氢键进一步将其连接成3D超分子。采用表面光电压光谱(S PS )研究了配聚物的表面光电性能。结果表明,该配聚物在300~800 nm范围内呈现出较强的光伏响应,表明他具有一定的光-电转换能力。对配聚物的 U V-Vis-NIR吸收光谱、IR光谱进行了测定和指认,并将 SPS 谱与 UV-Vis-NIR 吸收光谱进行了关联。

  16. Common Building Motifs in Ba2Fe3(PO4)4·2H2O, BaFe3(PO4)3, and Na3Fe3(PO4)4: Labile Fe(2+)/Fe(3+) Ordering and Charge-Dependent Magnetism.

    Science.gov (United States)

    David, Rénald; Pautrat, Alain; Kabbour, Houria; Mentré, Olivier

    2016-05-02

    Two new mixed-valence Fe(2/3+) barium phosphates have been synthesized in hydrothermal conditions and characterized: Ba2Fe(2.66+)3(PO4)4·2H2O (compound 1, ratio Fe(3+)/Fe(2+) = 2:1, orthorhombic space group Pbca, a = 6.71240(10) Å, b = 10.6077(2) Å, c = 20.9975(5) Å, R1 = 3.39%) and BaFe(2.33+)3(PO4)3 (compound 2, ratio Fe(3+)/Fe(2+) = 1:2, orthorhombic, space group Imma with a = 10.5236(3) Å, b = 13.4454(4) Å, c = 6.6411(2) Å, R1 = 1.63%). 1 has a two-dimensional crystal structure built of [Fe(2.5+)2Fe(3+)1(PO4)4](4-) layers with charge segregation on two individual Fe crystal sites, in contrast to the single valence on these two sites found in similar layers of Na3Fe(3+)3(PO4)4. The crystal structure of 2 is formed of the same layers but condensed into a 3D [Fe(2+)2Fe(3+)1(PO4)3](2-) framework. The complete Fe(2+) vs Fe(3+) charge ordering on the two available sites differs from what was found in the two previous cases and denotes a remarkable charge adaptability of the common elementary units. Compared to the antiferromagnetic Na3Fe(3+)3(PO4)4 the partial iron reduction into Fe(2+) is responsible for strong ferromagnetic components along the c-easy axis for both 1 and 2. Additionally 1 shows multiple magnetization steps in the perpendicular direction, giving raise to atypical anisotropic magnetism into a complex magnetic phase diagram.

  17. Linearly Tetrameric Water Cluster Stabilized by Cyano Groups of Multicomplex [Zn(2,2’-bipyridine)3][Zn(CN)4]·2H2O%[Zn(2,2’-bipyridine)3][Zn(CN)4]·2H2O复配物中线型四聚水簇

    Institute of Scientific and Technical Information of China (English)

    曹鹏; 何军

    2016-01-01

    A hydrothermal reaction of Zn(CN)2, 2,2’-bipyridine(bipy)afforded a novel multicomplex, [Zn(bipy)3][Zn(CN)4]·2H2O(1), which features a 2D supramolecular network assembled from unprecedented linear water tetramers and anionic [Zn(CN)4]2- moieties through intricate hydrogen bonding interactions. Single-crystal X-ray diffraction, FT-IR, thermogravimetric analysis and photoluminescence spectrum of 1 also have been discussed. 1 exhibits strong photoluminescence maximized at 437 nm upon 310 nm excitation at ambient temperature, of which is close to that of the greenish light.%通过水热合成法,利用Zn(CN)2,2,2’-联吡啶合成出一种新颖的复配物[Zn(bipy)3][Zn(CN)4]·2H2O(1),它的特点是通过复杂的氢键作用,将一种结构新颖的线性四聚体水簇和[Zn (CN)4]2-负电基团连接组装成一种二维超分子网络。并对1进行了包括单晶X-射线衍射、红外、热重以及荧光发射在内的表征与分析。研究发现在室温下310 nm的紫外光激发下,1表现出强烈的荧光发射性质,且发射光波长为437 nm,与绿光非常接近。

  18. Holo- and hemidirected lead(II) in the polymeric [Pb(4)(mu-3,4-TDTA)2(H2O)2]*4H2O complex. N,N,N',N'-tetraacetate ligands derived from o-phenylenediamines as sequestering agents for lead(II).

    Science.gov (United States)

    Sanchiz, Joaquín; Esparza, Pedro; Villagra, Diego; Domínguez, Sixto; Mederos, Alfredo; Brito, Felipe; Araujo, Lorena; Sánchez, Agustin; Arrieta, Juan Manuel

    2002-11-18

    The coordinating ability of the ligands 3,4-toluenediamine-N,N,N',N'-tetraacetate (3,4-TDTA), o-phenylenediamine-N,N,N',N'-tetraacetate (o-PhDTA), and 4-chloro-1,2-phenylenediamine-N,N,N',N'-tetraacetate (4-Cl-o-PhDTA) (H4L acids) toward lead(II) is studied by potentiometry (25 degrees C, I = 0.5 mol x dm(-3) in NaClO4), UV-vis spectrophotometry, and 207Pb NMR spectrometry. The stability constants of the complex species formed were determined. X-ray diffraction structural analysis of the complex [Pb4(mu-3,4-TDTA)4(H2O)2]*4H2O (1) revealed that 1 has a 2-D structure. The layers are built up by the polymerization of centrosymmetric [Pb4L2(H2O)2] tetranuclear units. The neutral layers have the aromatic rings of the ligands pointing to the periphery, whereas the metallic ions are located in the central part of the layers. In compound 1, two types of six-coordinate lead(II) environments are produced. The Pb(1) is coordinated to two nitrogen atoms and four carboxylate oxygens from the ligand, whereas Pb(2) has an O6 trigonally distorted octahedral surrounding. The lead(II) ion is surrounded by five carboxylate oxygens and a water molecule. The carboxylate oxygens belong to four different ligands that are also joined to four other Pb(1) ions. The selective uptake of lead(II) was analyzed by means of chemical speciation diagrams as well as the so-called conditional or effective formation constants K(Pb)eff. The results indicate that, in competition with other ligands that are strong complexing agents for lead(II), our ligands are better sequestering agents in acidic media.

  19. Crystal structures of two decavanadates(V with pentaaquamanganese(II pendant groups: (NMe42[V10O28{Mn(H2O5}2]·5H2O and [NH3C(CH2OH3]2[V10O28{Mn(H2O5}2]·2H2O

    Directory of Open Access Journals (Sweden)

    Maurício P. Franco

    2015-02-01

    Full Text Available Two heterometallic decavanadate(V compounds, bis(tetramethylammonium decaaquadi-μ4-oxido-tetra-μ3-oxido-hexadeca-μ2-oxido-hexaoxidodimanganese(IIdecavanadate(V pentahydrate, (Me4N2[V10O28{Mn(H2O5}2]·5H2O, A, and bis{[tris(hydroxymethylmethyl]ammonium} decaaquadi-μ4-oxido-tetra-μ3-oxido-hexadeca-μ2-oxido-hexaoxidodimanganese(IIdecavanadate(V dihydrate, [NH3C(CH2OH3]2[V10O28{Mn(H2O5}2]·2H2O, B, have been synthesized under mild reaction conditions in an aqueous medium. Both polyanions present two [Mn(OH25]2+ complex units bound to the decavanadate cluster through oxide bridges. In A, the decavanadate unit has 2/m symmetry, whereas in B it has twofold symmetry. Apart from this, the main differences between A and B rest on the organic cations, tetramethylammonium and [tris(hydroxymethylmethyl]ammonium, respectively, and on the number and arrangement of the water molecules of crystallization. In both compounds, the H atoms from the coordinating water molecules participate in extensive three-dimensional hydrogen-bonding networks, which link the cluster units both directly and through solvent molecules and, in B, through the `tris' cation hydroxyl groups. The cation in B also participates in N—H...O hydrogen bonds. A number of C—H...O interactions are also observed in both structures.

  20. Layered Lanthanum Complex with 3-Nitrophthalic Acid Assembled via Hydrogen Bonds-Synthesis, Structure and Characterization of [LaL(HL)(H2O)3]2·2H2O (H2L = 3-NO2C6H3(CO2H)2)

    Institute of Scientific and Technical Information of China (English)

    DENG Yu-Heng; LIU Juan; YANG Yong-Li; ZHU Hui-Ju; MA Hong-Wei

    2007-01-01

    A new dinuclear centrosymmetric complex [LaL(HL)(H2O)3]2(2H2O (H2L = 3-nitrophthalic acid, NPA) was synthesized in water/ethanol solution and characterized by X-ray diffraction, IR spectrum and TGA-DTA. The complex crystallizes in triclinic system, space group P-1 with a = 8.1549(16), b = 8.8856(18), c = 15.277(3)(A),α= 100.93(3),α= 90.81(3), γ= 104.56(3)°, V = 1049.8(4)(A)3, Z = 1,μ= 2.125 mm-1, Dc=1.994 g/cm3, R = 0.0259 and wR = 0.0679. Two 3-nitrophthalates(2-) coordinate with the La3+ ions in a bridging mode, and two monohydrogen- 3-nitrophthates(1-) and three waters in terminal ways, respectively. Each La3+ ion is nine-coordinated to exhibit a distorted tricapped trigonal prism coordination polyhedron. Both the coordinated and crystal waters are involved in the inter- and intramolecular hydrogen bonds. The dinuclear units are linked into a 2D network structure in the ab plane via intermolecular hydrogen bonds along the axes a and b. Two crystal waters fill each rhombic pore of the network. The networks are further packed along the c axis forming a layered supramolecular structure through the C-H…O weak forces between the adjacent sheets. TGA analysis shows the complex undergoes the loss of waters of crystallization and coordination and the decomposition of ligands sequentially.

  1. The Order-Disorder of the Structure of V OHPO4.0.5H2O Preparedby Reducing VOPO4.2H2O with Alcohol%醇还原VOPO4.2H2O制备VOHPO4.0.5H2O的有序-无序结构

    Institute of Scientific and Technical Information of China (English)

    王晓晗; 马荣萱; 卢冠忠; 黄仲涛

    2001-01-01

    在醇还原VOPO4*2H2O制备VOHPO4*0.5H2O的反应中,不同空间构型的醇对VOHPO4*0.5H2O晶体的有序-无序结构有较大的影响。醇既是还原剂又是模板剂,对晶体的生长起到模板作用。由伯醇制备的VOHPO4*0. 5H2O晶体在[220]晶面有较强衍射,晶体结构部分无序,晶型为扭曲片状聚集体;由仲醇制备的VOHPO4*0.5H2O晶体在[001]晶面有较强衍射,晶体结构完全有序,晶型为片状聚集体。%Alcohol may act as a template as well as a reducing agent during the conversion of VOPO4.2H2O to VOHPO4.0.5H2O.On re ducing V(Ⅴ) to V(Ⅳ) the alcohols of diff erent steric configurations play a templ ate role in the process of VOHPO4.0.5H 2O crystal growth,and influence the orde r-disorder of the structure of VOHPO4.0 .5H2O.VOHPO4*0.5H2O crystals prepared by 1-alcohols exhibit [220] reflection in the diffraction pattern,partial disor der of structure and rose-like morpholog y.VOHPO4.0.5H2O crystals prepared by 2 -alcohols exhibit the dominant feature o f [001] reflection,complete order of st ructure and platelet morphology.

  2. Insights into the origin of cooperative effects in the spin transition of [Fe(NH2trz)3](NO3)2: the role of supramolecular interactions evidenced in the crystal structure of [Cu(NH2trz)3](NO3)2.H2O.

    Science.gov (United States)

    Dîrtu, Marinela M; Neuhausen, Christine; Naik, Anil D; Rotaru, Aurelian; Spinu, Leonard; Garcia, Yann

    2010-06-21

    The thermally induced hysteretic spin transition (ST) that occurs in the polymeric chain compound [Fe(NH(2)trz)(3)](NO(3))(2) (1) above room temperature (T(c)(upward arrow) = 347 K, T(c)(downward arrow) = 314 K) has been tracked by (57)Fe Mössbauer spectroscopy, SQUID magnetometry, differential scanning calorimetry (DSC), and X-ray powder diffraction (XPRD) at variable temperatures. From the XRPD pattern indexation, an orthorhombic primitive cell was observed with the following cell parameters: a = 11.83(2) A, b = 9.72(1) A, c = 6.361(9) A at 298 K (low-spin state) and a = 14.37(2) A, b = 9.61(4) A, c = 6.76(4) A at 380 K (high-spin state). The enthalpy and entropy variation associated to the ST of 1, have been evaluated by DSC as DeltaH = 23(1) kJ mol(-1) and DeltaS = 69.6(1) J mol(-1) K(-1). These thermodynamic data were used within a two-level Ising like model for the statistical analysis of First Order Reversal Curve (FORC) diagram that was recorded for 1, in the cooling mode. Strong intramolecular cooperative effects are witnessed by the derived interaction parameter of J = 496 K. The crystal structure of [Cu(NH(2)trz)(3)](NO(3))(2).H(2)O (2) was obtained thanks to high quality single crystals prepared by slow evaporation after hydrothermal pretreatment. The catena poly[mu-tris(4-amino-1,2,4-triazole-N1,N2) copper(II)] dinitrate monohydrate (2) crystallizes in the monoclinic space group C2/c, with a = 16.635(6) A, b = 13.223(4) A, c = 7.805(3) A, beta = 102.56(3) degrees, Z = 4. Complex 2 is a 1D infinite chain containing triple N1,N2-1,2,4-triazole bridges with an intra-chain distance of Cu...Cu = 3.903(1) A. A dense H-bonding network with the nitrate counteranion involved in intra-chain and inter-chain interactions is observed. Such a supramolecular network could be at the origin of the unusually large hysteresis loop displayed by 1 (DeltaT approximately 33 K), as a result of an efficient propagation of elastic interactions through the network. This

  3. Recovery of zinc and regeneration of lixiviant from Zn2+-Ida2--H2O system%Zn2+-Ida2--CO32--H2O体系浸出液中锌的回收及浸出剂的再生

    Institute of Scientific and Technical Information of China (English)

    窦爱春; 杨天足; 吴江华; 张杜超; 杨际幸; 王安

    2011-01-01

    研究了从亚氨基二乙酸浸出低品位氧化锌矿所得的Zn2+-Ida2-H2O溶液中锌的回收和浸出剂的再生.首先加入CaO调节溶液pH使锌以粗氧化锌形式加以回收,然后通入CO2气体使沉锌过程中所积累的大量钙离子以CaCO3形式脱除,同时实现浸出剂亚氨基二乙酸的再生.确定沉锌工艺条件如下:沉锌温度85℃、终点pH值10、陈化时间60 min;沉钙工艺条件如下:沉钙温度70℃、终点pH值8、CO2流量0.2 L/min.结果表明:浸出液按上述条件进行沉锌—沉钙—再浸出处理后,沉锌率为93.37%,沉钙率为97.88%,锌浸出率为78%;所得粗氧化锌含锌56.91%、铅3.40%,碳酸钙纯度大于97%.%The recovery of Zn and the regeneration of lixiviant from the Zn2+-Ida2 -H2O solution which is obtained by low grade zinc oxide leached with iminodiacetic acid were investigated. Zn was precipitated as ZnO by adjusting the pH value of the leaching solution with CaO, and the lixiviant was regenerated subsequently when the accumulated Ca was removed as CaCO3 by adding CO2. The optimal conditions for Zn precipitation are determined as follows: the Zn precipitation temperature of 85 "C, final pH of 10 and aging time of 60 min. And the optimal conditions for Ca precipitation are as follows: the Ca precipitation temperature of 70 X2, final pH of 8 and flow rate of CO2 gas of 0.2 Lanin. The results show that when leaching liquor is treated under above optimal conditions, the precipitation of Zn is 93.37%, the precipitation of Ca is 97.88% and the leaching recovery of Zn is 78%. ZnO obtained from Zn precipitation process contains 56.91% Zn and 3.40% Pb, while CaCO3 obtained from Ca precipitation process has a purity more than 97%.

  4. Magnetic susceptibility of Co sup 2 sup + pairs in [Co sub 2 (ox)tpmc](ClO sub 4) sub 2 centre dot 3H sub 2 O cluster complex

    CERN Document Server

    Spasojevic, V; Sovilj, S P; Mrozinski, J

    2000-01-01

    Calculation of the magnetic susceptibility of Co sup 2 sup + pairs in the recently synthesized cobaltous cluster complex [Co sub 2 (ox)tpmc](ClO sub 4) sub 2 centre dot 3H sub 2 O has been conducted by the use of two different theoretical models. The calculated results were compared to the experimental data collected in a wide temperature region. Conclusions on both the magnetic properties of Co sup 2 sup + dimers and the validity of the proposed models have been drawn. In the temperature region above chi(T) maximum, the best results are obtained with the Heisenberg model that includes spin-orbit coupling and excited single-ion levels. In the low-temperature region anisotropy of the magnetic properties dominates and Ising dimer ground-state model gives a more appropriate description. Obtained g-values (g sub p sub a sub r sub a sub l sub l sub e sub l a=5.67, g sub p sub a sub r sub a sub l sub l sub e sub l b=5.73, and g sub p sub e sub r sub p sub e sub n sub d sub i sub c sub u sub l sub a sub r =1.54) con...

  5. Hydrothermal Synthesis,Crystal Structure and Magnetic Property of a New Co(Ⅱ) Complex:[Co(4,4'-bpy)_2(H_2O)_2(4-FBA)_2]·(4,4'-bpy)%Hydrothermal Synthesis,Crystal Structure and Magnetic Property of a New Co(Ⅱ) Complex:[Co(4,4'-bpy)_2(H_2O)_2(4-FBA)_2]·(4,4'-bpy)

    Institute of Scientific and Technical Information of China (English)

    ZHANG Bi-Song; ZHENG Miao; WU Chang-Sheng; LI Yun-Xia; QIU Jian-Ping; ZHENG Yue-Qing

    2012-01-01

    A new complex [Co(4,4'-bpy)2(H2O)2(4-FBA)2]·(4,4'-bpy)(1) has been hydro-thermally synthesized using cobalt,4,4'-bipyridyl(4,4'-bpy) and 4-fluorobenzoic acid(4-HFBA),and characterized by thermal analysis,single-crystal X-ray diffraction and magnetic property.The complex crystallizes in the triclinic system,space group P,Z = 1.Crystal data:C54H44CoF2N8O6,Mr = 997.90,a = 9.134(2),b = 11.555(2),c = 12.867(3) ,α = 66.02(3),β = 77.96(3),= 73.11(3)°,V = 1180.9(4) 3,Dc = 1.403 g/cm3,μ(MoKα) = 0.433 mm-1,F(000) = 517,the final R = 0.0633 and wR = 0.1171 for 2152 observed reflections(I 〉 2σ(I)).The title complex is assembled into 1D supramolecular chains parallel to [001] based on the adjacent molecular ··· stacking interactions and hydrogen bonds.The variable temperature magnetic measurements show a weak ferromagnetic behavior over 300-160 K followed by antiferromagnetic behavior below 160 K for the title complex.

  6. MgO.1.5B2O3-18%MgCl2-H2O过饱和溶液0°C的结晶动力学研究%Study on Crystallization Kinetics of Mg-borates from MgO.1.5B2O3-18%MgCl2-H2O Supersaturated Solution at 0°C

    Institute of Scientific and Technical Information of China (English)

    刘兴起; 张辉

    2000-01-01

    配制MgO.1.5B2O3-18%MgCl2-H2O过饱和溶液在0°C恒温静止,对该过饱和溶液结晶析出多水硼镁石(2MgO.3B2O3.15H2O)的动力学过程进行了研究。结晶诱导期较长,晶体生长缓慢,结晶达平衡需要较长时间。探讨了析出固相的结晶反应机理和硼在溶液中的存在形式,并拟合给出结晶动力学方程。%The supersaturated solution of MgO.1.5B2O3-18%MgCl2-H2O was prepared and kept in thermostat of 0±0.1°C. The crystallization processes of Mg-borate from the solution have been studied by the kinetic method. Inderite (2MgO.3B2O3.15H2O) crystallized out from the solution. The solid phase was identified by chemical analysis, FT-IR spectra, X-ray powder diffration and thermal analysis. The experimental data were fitted and the crystallization kinetic equation was given, meanwhile the reaction mechanism of crystallization was proposed and discussed.

  7. Quadra-Quantum Dots and Related Patterns of Quantum Dot Molecules: Basic Nanostructures for Quantum Dot Cellular Automata Application

    Directory of Open Access Journals (Sweden)

    Somsak Panyakeow

    2010-10-01

    Full Text Available Laterally close-packed quantum dots (QDs called quantum dot molecules (QDMs are grown by modified molecular beam epitaxy (MBE. Quantum dots could be aligned and cross hatched. Quantum rings (QRs created from quantum dot transformation during thin or partial capping are used as templates for the formations of bi-quantum dot molecules (Bi-QDMs and quantum dot rings (QDRs. Preferable quantum dot nanostructure for quantum computation based on quantum dot cellular automata (QCA is laterally close-packed quantum dot molecules having four quantum dots at the corners of square configuration. These four quantum dot sets are called quadra-quantum dots (QQDs. Aligned quadra-quantum dots with two electron confinements work like a wire for digital information transmission by Coulomb repulsion force, which is fast and consumes little power. Combination of quadra-quantum dots in line and their cross-over works as logic gates and memory bits. Molecular Beam Epitaxial growth technique called 'Droplet Epitaxy' has been developed for several quantum nanostructures such as quantum rings and quantum dot rings. Quantum rings are prepared by using 20 ML In-Ga (15:85 droplets deposited on a GaAs substrate at 390'C with a droplet growth rate of 1ML/s. Arsenic flux (7'8'10-6Torr is then exposed for InGaAs crystallization at 200'C for 5 min. During droplet epitaxy at a high droplet thickness and high temperature, out-diffusion from the centre of droplets occurs under anisotropic strain. This leads to quantum ring structures having non-uniform ring stripes and deep square-shaped nanoholes. Using these peculiar quantum rings as templates, four quantum dots situated at the corners of a square shape are regrown. Two of these four quantum dots are aligned either or, which are preferable crystallographic directions of quantum dot alignment in general.

  8. ГИДРОХИМИЧЕСКИЙ СИНТЕЗ СИЛИКАТОВ КАЛЬЦИЯ В СИСТЕМАХ CACL2-NA2SIO3-H2O, CASO4·2H2O-NA2SIO3-H2O, CASO4·2H2O-SIO2·NH2O-KOH. СОСТАВ, СТРУКТУРА, СВОЙСТВА

    OpenAIRE

    2009-01-01

    Представлены результаты исследования процессов гидрохимического синтеза силикатов кальция. Определены особенности кинетики синтеза силикатов кальция в системе CaSO4·2H2O-Na2SiO3-H2O. Изучены состав, структура и основные физико-химические свойства полученных силикатов кальция методами рентгенофазового, термогравиметрического анализа, инфракрасной спектроскопии, сканирующей электронной и атомносиловой микроскопии....

  9. 三维超分子配合物[Co_2(Dpq)_2(btec)(H_2O)_6]·2H_2O的水热合成、晶体结构和电化学性质%Hydrothermal Synthesis, Crystal Structure and Electrochemical Properties of 3D Supramolecular Compound [Co_2(Dpq)_2(btec)(H_2O)_6 ]·2H_2O

    Institute of Scientific and Technical Information of China (English)

    林宏艳; 王秀丽; 刘国成

    2009-01-01

    A new 3D supramolecular compound, [Co_2(Dpq)_2(btec)(H_2O)_6]·2H_2O, was obtained from the hydrothermal reaction of cobalt(Ⅱ) nitrate with mixed ligands [1,2,4,5-benzenetetracarboxylate(btec) and dipyrido[3,2-d:2′,3′-f]quinoxaline(Dpq)], and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. The results reveal that the compound belongs to the monoclinic system with P2_1/c space group. The cell parameters are a=0.897 8(5) nm, b=2.982 2(16) nm, c=0.705 8(4) nm, β=94.199(6)°, V=1.884 8(18) nm~3, Z=2, R_1=0.035 0, wR_2=0.079 6. The Co(Ⅱ) is coordinated with two nitrogen atoms of one Dpq molecule, one oxygen atom from the bridging ligand btec, and three oxygen atoms from coordinated water molecules, respectively, rendering a six-coordinate mode in a distorted octahedron geometry. Two adjaceut Co(Ⅱ) ions are linked by the bridging ligand btec to construct a dinuclear unit. The 3D supramolecular network of the title compound is formed through hydrogen bonds and π-π stacking interactions. Moreover, the electrochemical properties of carbon paste electrode modified by the compound(Co-CPE) were studied, and the results indicate that the Co-CPE exhibited one-electron redox wave in potential range of 600 to -300 mV due to the metal cobalt ion redox Co(Ⅱ)/Co(Ⅲ). The Co-CPE has good electrocatalytic activity toward the oxidation of nitrite in a 0.1 mol/L HAc-NaAc solution.%以1,2,4,5-均苯四羧酸(btec)和二-吡啶-(3,2-d:2,3′-f)-二氮萘(Dpq)为混合配体,水热合成了一种三维超分子配合物:[Co_2(Dpq)_2(btec)(H_2O)_6]·2H_2O, 并通过元素分析、红外光谱、热重分析和X射线衍射测试技术对其结构进行了表征. 晶体结构解析结果表明,该配合物属单斜晶系,P2_1/c 空间群,晶胞参数为:a=0.897 8(5) nm,b=2.982 2(16) nm,c=0.705 8(4) nm,β=94.199(6)°,V=1.884 8(18) nm~3,Z= 2,R_1=0.035 0,wR_2=0.079 6. 该化合物由1,2,4,5-均苯四羧酸中羧基氧原子、二-吡啶-(3,2-d:2

  10. Ice Grain Collisions in Comparison: CO$_2$, H$_2$O and their Mixtures

    CERN Document Server

    Musiolik, Grzegorz; Jankowski, Tim; Wurm, Gerhard

    2016-01-01

    Collisions of ice particles play an important role in the formation of planetesimals and comets. In recent work we showed, that CO$_2$ ice behaves like silicates in collisions. The resulting assumption was that it should therefore stick less efficiently than H$_2$O ice. Within this paper a quantification of the latter is presented. We used the same experimental setup to study collisions of pure CO$_2$ ice, pure water ice and 50\\% mixtures by mass between CO$_2$ and water at 80K, 1 mbar and an average particle size of $\\sim 90 \\mu$m. The results show a strong increase of the threshold velocity between sticking and bouncing with increasing water content. This supports the idea that water ice is favorable for early growth phases of planets in a zone within the H$_2$O and the CO$_2$ iceline.

  11. Effect of the greenhouse gases (CO2, H2O, SO2) on Martian paleoclimate

    Science.gov (United States)

    Postawko, S. E.; Kuhn, W. R.

    1986-01-01

    There is general agreement that certain surface features on Mars are indicative of the presence of liquid water at various times in the geologic past. In particular, the valley networks are difficult to explain by a mechanism other than the flow of liquid water. It has been suggested in several studies that a thick CO2 atmosphere on Mars early in its history could have provided a greenhouse warming that would have allowed the flow of water either on the surface or just below the surface. However, this effect was examined with a detailed radiation model, and it was found that if reduced solar luminosity early in the history of the solar system is taken into account, even three bars of CO2 will not provide sufficient greeenhouse warming. The addition of water vapor and sulflur dioxide (both plausible gases that may have been emitted by Martian volcanoes) to the atmosphere also fail to warm the surface above 273 K for reduced solar luminosity conditions. The increase in temperature may be large enough, however, for the formation of these features by brines.

  12. CRYSTAL STRUCTURE OF (Cy2NH22MoO4.2H2O

    Directory of Open Access Journals (Sweden)

    Serigne Fallou Pouye

    2014-05-01

    Full Text Available The structure of this salt consists of a 3D structure. The anion interacts with NH2 group of the cation and H2O molecules respectively through N-H---O and O-H---O hydrogen bonds. The anion MoO42- is almost perfectly tetrahedral. The four values of the lengths of Mo- O bonds are all equal to 1.7613 Å (12.

  13. Study on Catalysts in H2/H2O Isotope Exchange

    Institute of Scientific and Technical Information of China (English)

    1996-01-01

    StudyonCatalystsinH2/H2OIsotopeExchangeHanYande;Sunxingqi;TangQiming;WuXiaocheng;KanYi;DouQincheng;QiShilun;GuanYanqing;Zhan...

  14. Crystal habit and growth conditions of brushite, CaHPO 4 ṡ 2H 2O

    Science.gov (United States)

    Abbona, F.; Christensson, F.; Angela, M. Franchini; Madsen, H. E. Lundager

    1993-08-01

    Brushite, a polar compound, has been grown from aqueous solutions at 25 and 40°C in a large interval of concentrations, pH and supersaturations. The great variety of morphologies (aggregates, twins, regular and irregular crystals) are described and related to the growth conditions. The polar habit of brushite appears only under definite conditions. Four types of twins have been found, one of them occuring only at 40°C. The experimental crystal habit is compared to the theoretical crystal habit derived from the structure by the periodic bond chain (PBC) method. The form {111}, which has a high frequency, shows morphological instability due to its S character. The role played by the wrong incorporation of HPO 2-4 in the kinks in forming the [010] twins and the irregular crystals is pointed out. The growth mechanisms of the most important faces are also discussed.

  15. TES/Aura L2 H2O Limb V006

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  16. TES/Aura L2 H2O Nadir Special Observation V003

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  17. TES/Aura L2 H2O Limb Special Observation V006

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  18. TES/Aura L2 H2O Nadir Special Observation V005

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  19. TES/Aura L2 H2O Limb V003

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  20. TES/Aura L2 H2O Nadir V004

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  1. TES/Aura L2 H2O Nadir Special Observation V004

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  2. TES/Aura L2 H2O Limb V004

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  3. TES/Aura L2 H2O Nadir V003

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  4. TES/Aura L2 H2O Nadir V006

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  5. TES/Aura L2 H2O Nadir V005

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  6. TES/Aura L2 H2O Nadir Special Observation V006

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  7. The FORMAMIDE_2-H_2O Complex: Structure and Hydrogen Bond Cooperative Effects

    Science.gov (United States)

    Blanco, Susana; Pinacho, Pablo; Lopez, Juan Carlos

    2016-06-01

    The adduct formamide_2-H_20 has been detected in a supersonic expansion and its rotational spectra in the 5-13 GHz frequency region characterized by narrow-band molecular beam Fourier transform microwave spectroscopy (MB-FTMW). The spectrum shows the hyperfine structure due to the presence of two 14N-nuclei. This hyperfine structure has been analyzed and the determined quadrupole coupling constants together with the rotational constants have been a key for the identification of the adduct structure on the light of ab initio computations. The rotational parameters are consistent with the formation of a three body cycle thanks to the double proton acceptor/proton donor character of both formamide and water. The low value of the planar moment of inertia Pcc indicates that the heavy atom skeleton of the cluster is essentially planar. A detailed analysis of the results reveals the subtle effects of hydrogen bond cooperative effects in this system.

  8. Redetermination of [Pr(NO33(H2O4]·2H2O

    Directory of Open Access Journals (Sweden)

    Roel Decadt

    2012-07-01

    Full Text Available The structure of the title compound, tetraaquatris(nitrato-κ2O,O′praseodymium(III dihydrate, was redetermined. The structure models derived from the previous determinations [Rumanova et al. (1964. Kristallografiya, 9, 642–654; Fuller & Jacobson (1976. Cryst. Struct. Commun. 5, 349–352] were confirmed, but now with all H atoms unambiguously located, revealing a complex O—H...O hydrogen-bonding network, extending throughout the whole structure. In the title compound, the coordination environment of the PrIII atom can best be described as a distorted bicapped square antiprism defined by three bidentate nitrate anions and four water molecules. Additionally, two lattice water molecules are observed in the crystal packing. The title compound is isotypic with several other lanthanide-containing nitrate analogues.

  9. Impurity features in Ni-YSZ-H2-H2O electrodes

    DEFF Research Database (Denmark)

    Utz, A.; Hansen, Karin Vels; Norrman, Kion;

    2011-01-01

    -of-flight secondary ion mass spectrometry). This analysis yields comprehensive information on composition and lateral distribution of impurity species as well as the size of impurity features. Small impurity striations are found at the triple phase boundary (TPB) as well as on the former electrode......–electrolyte interface and the impurity features were found to be influenced by the electrode configuration and the initial behavior of the Ni electrode during thermal exposure (creep or shrinkage).Furthermore, the electrochemical performance (the line specific resistance LSR) was compared to data reported for Ni point...... anodes. Good agreement was obtained for data with comparable impurity features.Additionally, an order of magnitude estimation of the effect of SiO2 content on surface coverage with an impurity film is performed for different electrode designs (point, patterned and cermet anode) and shows different...

  10. The HO2 + (H2O)n + O3 reaction: an overview and recent developments*

    Science.gov (United States)

    Viegas, Luís P.; Varandas, António J. C.

    2016-03-01

    The present work is concerned with the reaction of the hydroperoxyl radical with ozone, which is key in the atmosphere. We first give a brief overview which emphasizes theoretical work developed at the authors' Group, considering not only the naked reaction (n = 0) but also the reaction with one water molecule added to the reactants (n = 1). Aiming at a broad and contextual understanding of the role of water, we have also very recently published the results of the investigation considering the addition of water dimers (n = 2) and trimers (n = 3) to the reactants. Such results are also succinctly addressed before we present our latest and unpublished research endeavors. These consist of two items: the first one addresses a new mechanistic pathway for hydrogen-abstraction in n = 2-4 cases, in which we observe a Grotthuss-like hydrogen shuttling mechanism that interconverts covalent and hydrogen bonds (water molecules are no longer spectators); the second addresses our exploratory calculations of the HO2 + O3 reaction inside a (H2O)20 water cage, where we strive to give a detailed insight of the molecular processes behind the uptake of gas-phase molecules by a water droplet. Supplementary material in the form of one zip file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2016-60733-5Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

  11. Mineralization of Basalts in the CO2-H2O-SO2-O2 System

    Energy Technology Data Exchange (ETDEWEB)

    Schaef, Herbert T.; Horner, Jacob A.; Owen, Antionette T.; Thompson, Christopher J.; Loring, John S.; McGrail, B. Peter

    2014-05-01

    Sequestering carbon dioxide (CO2) containing minor amounts of co-contaminants in geologic formations was investigated in the laboratory through the use of high pressure static experiments. Five different basalt samples were immersed in water equilibrated with supercritical CO2 containing 1wt% sulfur dioxide (SO2) and 1wt% oxygen (O2) at reservoir conditions (~100 bar, 90°C) for 49 and 98 days. Gypsum (CaSO4) was a common precipitate, occurred early as elongated blades with striations, and served as substrates for other mineral products. Bimodal pulses of water released during dehydroxylation were key indicators along with X-ray diffraction for verifying the presences of jarosite-alunite group minerals. Well-developed pseudocubic jarosite crystals formed surface coatings, and in some instances mixtures of natrojarosite and natroalunite aggregated into spherically shaped structures measuring 100 μm in diameter. Reaction products were also characterized using infrared spectroscopy, which indicated OH and Fe-O stretching modes. The presences of jarosite-alunite group minerals were found in the lower wavenumber region from 700–400 cm-1. A strong preferential incorporation of Fe(III) into natrojarosite was attributed to the oxidation potential of O2. Evidence of CO2 was detected during thermal decomposition of precipitates, suggesting the onset of mineral carbonation.

  12. Surface and Electrochemical Behavior of HSLA in Supercritical CO2-H2O Environment

    Energy Technology Data Exchange (ETDEWEB)

    M. Ziomek-Moroz; G. R. Holcomb; J. Tylczak; J. Beck; M. Fedkin; S. Lvov

    2012-01-11

    General corrosion was observed on high strength low alloy carbon steel after electrochemical impedance spectroscopy experiments (EIS) performed in H{sub 2}O saturated with CO{sub 2} at 50 C and 15.2 MPa. However, general and localized were observed on the same material surfaces after the EIS experiments performed in supercritical CO{sub 2} containing approximately 6100 ppmv H{sub 2}O at 50 C and 15.2 MPa. The general corrosion areas were uniformly covered by the FeCO{sub 3}-like phase identified by X-ray diffraction (XRD). In the area of localized corrosion, XRD also revealed FeCO{sub 3}-rich islands embedded in {alpha}-iron. The energy dispersive X-ray (EDX) analysis revealed high concentrations of iron, carbon, and oxygen in the area affected by general corrosion and in the islands formed in the area of localized corrosion. The real and imaginary impedances were lower in H{sub 2}O saturated with CO{sub 2} than those in the supercritical CO{sub 2} containing the aqueous phase indicating faster corrosion kinetics in the former.

  13. TES/Aura L2 H2O Limb V005

    Data.gov (United States)

    National Aeronautics and Space Administration — Atmospheric vertical profile estimates and associated errors (diagonals and covariance matrices), along with retrieved surface temperature, cloud effective optical...

  14. Szilard-Chalmers effect in solid HIO4.2H2O by neutron irradiation

    Science.gov (United States)

    Takriti, Salaheddin

    1992-09-01

    The Szilard-Chalmers effect in solid was investigated. In order to study the initial distribution of (128)IO4 as a function of neutron flux, samples were irradiated utilizing both the manual vertical irradiation channel and the thermal column of the ET-RR-1 Research Reactor in Egypt. The initial retention was reached a maximum of 40% after 120 minutes at 5.5 x 10(sup 8) ns(exp -1)cm(exp -2). The data was analyzed using a first order reaction. As a result, the activation energy and the vibration constant were found to be E = 0.95 eV and K = 2.82 x 10(sup 11), respectively. Kinetics comparison of the dehydration and irradiation reactions for this solid shows disorder in the crystallographic form. Such disorder may be the result of dehydration or irradiation reaction, where the loss of water molecule will lead to formation of vacancies which, in turn, are responsible for the distribution process.

  15. Continuous/Batch Mg/MgH2/H2O-Based Hydrogen Generator

    Science.gov (United States)

    Kindler, Andrew; Huang, Yuhong

    2010-01-01

    A proposed apparatus for generating hydrogen by means of chemical reactions of magnesium and magnesium hydride with steam would exploit the same basic principles as those discussed in the immediately preceding article, but would be designed to implement a hybrid continuous/batch mode of operation. The design concept would simplify the problem of optimizing thermal management and would help to minimize the size and weight necessary for generating a given amount of hydrogen.

  16. The solubility of strontianite (SrCO3) in CO2-H2O solutions between 2 and 91°C, the association constants of SrHCO+3(aq) and SrCO03(aq) between 5 and 80°C, and an evaluation of the thermodynamic properties of Sr2+(aq) and SrCO3(cr) at 25°C and 1 atm total pressure

    Science.gov (United States)

    Busenberg, Eurybiades; Plummer, L. Neil; Parker, Vivian B.

    1984-01-01

    Seventy new measurements (SrT-Pco2 of the solubility of strontianite were used to evaluate the equilibrium constant for the reaction SrCO3(cr) = Sr2+(aq) + CO2−3(aq) between 2 and 91 °C. The temperature dependence of the equilibrium constant is given by the expression Log K = 155.0305 − 7239.594/T − 56.58638 log T where T is in degrees Kelvin. The log K of strontianite, the Gibbs energy, enthalpy and entropy of the reaction at 25°C are −9.271 ± 0.020, 52.919 ± 0.08 kJ · mol−1, −1.67 ± 1.30 kJ · mol−1, and −183.1 ± 4.0 J · mol−1 · K−1, respectively. The equilibrium constants are consistent with an aqueous model that includes the ion pairs SrHCO+3(aq) and SrCO03(aq) which were evaluated by potentiometric methods between 5 and 80°C. The equilibrium constant for the association reaction Sr2+(aq) + HCO−3(aq) =SrHCO+3aq) is given by the expression Log KSrHCO+3 = −3.248 + 0.014867T. The log of the association constant, the Gibbs energy, enthalpy and entropy of the reaction at 25°C are 1.18, −6.76 kJ · mol−1, 25.30 kJ · mol−1, and 107.5 J · mol−1 · K−1, respectively. The equilibrium constant for the association reaction Sr2+(aq) + CO2−3(aq) = SrCO03aq) is given by the expression Log KSrCO03 = −1.019 + 0.012826T. The log of the association constant, the Gibbs energy, enthalpy, and entropy of the reaction at 25°C are 2.81, −16.01 kJ · mol−1,21.83 kJ · mol−1, and 126.9 J · mol−1 · K−1, respectively. These results lead to reliable calculation of the aqueous speciation and solubility of strontianite in the system SrCO3-CO2-H2O from 0 to more than 90°C. Literature data on the solubility of strontianite have been evaluated and compared with these results.

  17. CMS Centre at CERN

    CERN Multimedia

    2007-01-01

    A new "CMS Centre" is being established on the CERN Meyrin site by the CMS collaboration. It will be a focal point for communications, where physicists will work together on data quality monitoring, detector calibration, offline analysis of physics events, and CMS computing operations. Construction of the CMS Centre begins in the historic Proton Synchrotron (PS) control room. The historic Proton Synchrotron (PS) control room, Opened by Niels Bohr in 1960, will be reused by CMS to built its control centre. TThe LHC@FNAL Centre, in operation at Fermilab in the US, will work very closely with the CMS Centre, as well as the CERN Control Centre. (Photo Fermilab)The historic Proton Synchrotron (PS) control room is about to start a new life. Opened by Niels Bohr in 1960, the room will be reused by CMS to built its control centre. When finished, it will resemble the CERN Contro...

  18. Quantum dot spectroscopy

    DEFF Research Database (Denmark)

    Leosson, Kristjan

    Semiconductor quantum dots ("solid-state atoms") are promising candidates for quantum computers and future electronic and optoelectronic devices. Quantum dots are zero-dimensional electronic systems and therefore have discrete energy levels, similar to atoms or molecules. The size distribution...... of quantum dots, however, results in a large inhomogeneous broadening of quantum dot spectra. Work on self-assembled InGaAs/GaAs quantum dots will be presented. Properties of atom-like single-dot states are investigated optically using high spatial and spectral resolution. Single-dot spectra can be used...

  19. Quantum dot spectroscopy

    DEFF Research Database (Denmark)

    Leosson, Kristjan

    1999-01-01

    Semiconductor quantum dots ("solid state atoms") are promising candidates for quantum computers and future electronic and optoelectronic devices. Quantum dots are zero-dimensional electronic systems and therefore have discrete energy levels, similar to atoms or molecules. The size distribution...... of quantum dots, however, results in a large inhomogeneous broadening of quantum dot spectra.Work on self-assembled InGaAs/GaAs quantum dots will be presented. Properties of atom-like single-dots states are investigated optically using high spatial and spectral resolution. Single-dot spectra can be used...

  20. Probing individual quantum dots: noise in self-assembled systems.

    Science.gov (United States)

    Vicaro, K O; Gutiérrez, H R; Seabra, A C; Schulz, P A; Cotta, M A

    2009-11-01

    In this work we explore the noise characteristics in lithographically-defined two terminal devices containing self-assembled InAs/InP quantum dots. The experimental ensemble of InAs dots show random telegraph noise (RTN) with tuneable relative amplitude-up to 150%-in well defined temperature and source-drain applied voltage ranges. Our numerical simulation indicates that the RTN signature correlates with a very low number of quantum dots acting as effective charge storage centres in the structure for a given applied voltage. The modulation in relative amplitude variation can thus be associated to the altered electrostatic potential profile around such centres and enhanced carrier scattering provided by a charged dot.

  1. Time-resolved OES of nanosecond pulsed discharges in N$_{2}$ and N$_{2}$/H$_{2}$O mixtures]{Time-resolved optical emission spectroscopy of nanosecond pulsed discharges in atmospheric pressure N$_{2}$ and N$_{2}$/H$_{2}$O mixtures

    CERN Document Server

    van der Horst, R M; van Veldhuizen, E M; Bruggeman, P J

    2014-01-01

    In this contribution, nanosecond pulsed discharges in N$_{2}$ and N$_{2}$/0.9% H$_{2}$O at atmospheric pressure (at 300 K) are studied with time-resolved imaging, optical emission spectroscopy and Rayleigh scattering. A 170 ns high voltage pulse is applied across two pin-shaped electrodes at a frequency of 1 kHz. The discharge consists of three phases: an ignition phase, a spark phase and a recombination phase. During the ignition phase the emission is mainly caused by molecular nitrogen (N$_{2}$(C-B)). In the spark and recombination phase mainly atomic nitrogen emission is observed. The emission when H$_{2}$O is added is very similar, except the small contribution of H$_{\\alpha}$ and the intensity of the molecular N$_{2}$(C-B) emission is less.

  2. The system CaHPO 4·2H 2O-CaSO 4·2H 2O: crystallizations from calcium phosphate solutions in the presence of SO 2-4

    Science.gov (United States)

    Rinaudo, C.; Lanfranco, A. M.; Franchini-Angela, M.

    1994-09-01

    The crystallization from solutions of 36 × 10 -3M in [Ca] 2- = [HPO 4] 2-, with ratios [SO 4] 2-/[HPO 4] 2- ranging from 0.11 to 1, was studied at 25°C. When [SO 4] 2- was present in the starting solutions in small amounts (ratios 0.11-0.43), only brushite, twinned following the [010] direction, crystallized. The morphology and habit of the crystals were strongly dependent on the supersaturation of the solution. Higher concentrations in [SO 4] 2- (ratios 0.66-1) allowed the crystallization, on the brushite first precipitated, of a phase showing, by EDS and X-ray analyses, a calcium sulphate phosphate hydrate composition.

  3. Connecting dots

    DEFF Research Database (Denmark)

    Murakami, Kyoko; Jacobs, Rachel L.

    2017-01-01

    of connecting the dots of recalled moments of individual family members lives and is geared towards building a family’s shared future for posterity. Lastly, we consider a wider implication of family reminiscence in terms of human development. http://www.infoagepub.com/products/Memory-Practices-and-Learning...... and Middleton, 1995). A reminiscence conversation is a dynamic talk-in-interaction, which can produce valuable learning experience for the participants involved. Reminiscence talk contains rich, personal, historic data that can reveal and inform family members of an unknown past. In this seminar/chapter, we...... shall present a discursive approach, a methodology that captures the dynamics of reminiscence. We analyse collected conversational data of British family members reminiscing on their past as a joint family activity. Through such talk-in-interaction, the family members develop continuity within...

  4. Atmospheric isoprene ozonolysis: impacts of stabilized Criegee intermediate reactions with SO2, H2O and dimethyl sulfide

    Directory of Open Access Journals (Sweden)

    M. J. Newland

    2015-03-01

    Full Text Available Isoprene is the dominant global biogenic volatile organic compound (VOC emission. Reactions of isoprene with ozone are known to form stabilised Criegee intermediates (SCIs, which have recently been shown to be potentially important oxidants for SO2 and NO2 in the atmosphere; however the significance of this chemistry for SO2 processing (affecting sulfate aerosol and NO2 processing (affecting NOx levels depends critically upon the fate of the SCI with respect to reaction with water and decomposition. Here, we have investigated the removal of SO2 in the presence of isoprene and ozone, as a function of humidity, under atmospheric boundary layer conditions. The SO2 removal displays a clear dependence on relative humidity, confirming a significant reaction for isoprene derived SCI with H2O. Under excess SO2 conditions, the total isoprene ozonolysis SCI yield was calculated to be 0.56 (±0.03. The observed SO2 removal kinetics are consistent with a relative rate constant, k(SCI + H2O/k(SCI + SO2, of 5.4 (±0.8 × 10−5 for isoprene derived SCI. The relative rate constant for k(SCI decomposition/k(SCI + SO2 is 8.4 (±5.0 × 1010 cm−3. Uncertainties are ±2σ and represent combined systematic and precision components. These kinetic parameters are based on the simplification that a single SCI species is formed in isoprene ozonolysis, an approximation which describes the results well across the full range of experimental conditions. Our data indicate that isoprene-derived SCIs are unlikely to make a substantial contribution to gas-phase SO2 oxidation in the troposphere. We also present results from an analogous set of experiments, which show a clear dependence of SO2 removal in the isoprene-ozone system as a function of dimethyl sulfide concentration. We propose that this behaviour arises from a rapid reaction between isoprene-derived SCI and DMS; the observed SO2 removal kinetics are consistent with a relative rate constant, k(SCI + DMS/k(SCI + SO2, of 4.1 (±2.2. This result suggests that SCIs may contribute to the oxidation of DMS in the atmosphere and that this process could therefore influence new particle formation in regions impacted by emissions of unsaturated hydrocarbons and DMS.

  5. Highly selective catalytic reduction of NO via SO2/H2O-tolerant spinel catalysts at low temperature.

    Science.gov (United States)

    Cai, Xuanxuan; Sun, Wei; Xu, Chaochao; Cao, Limei; Yang, Ji

    2016-09-01

    Selective catalytic reduction of NO X by hydrogen (H2-SCR) in the presence of oxygen has been investigated over the NiCo2O4 and Pd-doped NiCo2O4 catalysts under varying conditions. The catalysts were prepared by a sol-gel method in the presence of oxygen within 50-350 °C and were characterized using XRD, BET, EDS, XPS, Raman, H2-TPR, and NH3-TPD analysis. The results demonstrated that the doped Pd could improve the catalyst reducibility and change the surface acidity and redox properties, resulting in a higher catalytic performance. The performance of NiCo1.95Pd0.05O4 was consistently better than that of NiCo2O4 within the 150-350 °C range at a gas hourly space velocity (GHSV) of 4800 mL g(-1) h(-1), with a feed stream containing 1070 ppm NO, 10,700 ppm H2, 2 % O2, and N2 as balance gas. The effects of GHSV, NO/H2 ratios, and O2 feed concentration on the NO conversion over the NiCo2O4 and NiCo1.95Pd0.05O4 catalysts were also investigated. The two samples similarly showed that an increase in GHSV from 4800 to 9600 mL h(-1) g(-1), the NO/H2 ratio from 1:10 to 1:1, and the O2 content from 0 to 6 % would result in a decrease in NO conversion. In addition, 2 %, 5 %, and 8 % H2O into the feed gas had a slightly negative influence on SCR activity over the two catalysts. The effect of SO2 on the SCR activity indicated that the NiCo1.95Pd0.05O4 possesses better SO2 tolerance than NiCo2O4 catalyst does. Graphical abstract The NiCo1.95Pd0.05O4 catalyst achieved over 90 % NO conversion with N2 selectivity of 100 % in the 200∼250 °C range than the maximum 40.5 % NO conversion over NiCo2O4 with N2 selectivity of approximately 80 % in 350 °C.

  6. K2(H2O)4H2SiMo12O40•7H2O

    Science.gov (United States)

    Villars, P.; Cenzual, K.; Daams, J.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.

    This document is part of Subvolume A8 `Structure Types. Part 8: Space Groups (156) P3m1 - (148) R-3' of Volume 43 `Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III `Condensed Matter'.

  7. A Critical Review of Models of the H-2/H2O/Ni/SZ Electrode Kinetics

    DEFF Research Database (Denmark)

    Mogensen, Mogens Bjerg; Høgh, Jens Valdemar Thorvald; Hansen, Karin Vels

    2007-01-01

    sets, which do not fit the model. We have inspected some models in the literature, and problems (e.g. no quantitative model has explained the large variation in reported values of apparent activation energy of the electrode kinetics) as well as strengths of the models are discussed. We point out...... experimental findings that a useful model must be able to explain such as difference in sensitivity to poisoning by H2S due to differences in the detailed composition of the SZ and large change in apparent activation energy by change in cermet preparation. Finally, we will point out some elements, which seem...

  8. Comparative sterilization effectiveness of plasma in O2-H2O2 mixtures and ethylene oxide treatment.

    Science.gov (United States)

    Silva, J M F; Moreira, A J; Oliveira, D C; Bonato, C B; Mansano, R D; Pinto, T J A

    2007-01-01

    We investigated the influence of variable parameters of plasma sterilization and compared its effectiveness with that of ethylene oxide using a reactive ion etching plasma reactor at 13.56 MHz. Gases tested were pure oxygen and oxygen-hydrogen peroxide mixtures in 190/10, 180/20, and 160/40 sccm ratios with constant gas flow at 200 sccm, pressure at 0.100 torr, radio-frequency power at 25 W, 50 W, 100 W, and 150 W, and temperature below 60 degrees C. Ethylene oxide sterilization was performed using 450 mg/L at 55 degrees C, 60% humidity, and -0.65 and 0.60 kgf/cm2 pressure. The biological indicator was Bacillus atrophaeus ATCC 9372, with exposure times of 3 to 120 min. Observed D values were 215.91, 55.55, 9.19, and 2.98 min for pure oxygen plasma at 25 W, 50 W, 100 W, and 150 W, respectively. Oxygen-hydrogen peroxide plasma produced D values of 6.41 min (190/10), 6.47 min (180/20), and 4.02 min (160/40) at 100 W and 1.47 min (190/10), 3.11 min (180/20), and 1.94 min (160/40) at 150 W. Ethylene oxide processes resulted in a D value of 2.86 min. Scanning electron microscopy analyses showed damage to the spore cortex.

  9. Client Centred Desing

    DEFF Research Database (Denmark)

    Ørngreen, Rikke; Nielsen, Janni; Levinsen, Karin

    2008-01-01

    In this paper we argue for the use of Client Centred preparation phases when designing complex systems. Through Client Centred Design human computer interaction can extend the focus on end-users to alse encompass the client's needs, context and resources....

  10. The IGU Knowledge Centre

    NARCIS (Netherlands)

    Huizing, Bernardus

    2005-01-01

    This article describes an innovative service for members of the International Gas Union - IGU. The IGU Knowledge Centre provides members with relevant information and data. In this article is described why, how and where.

  11. Virtual particle therapy centre

    CERN Multimedia

    2015-01-01

    Particle therapy is an advanced technique of cancer radiation therapy, using protons or other ions to target the cancerous mass. This advanced technique requires a multi-disciplinary team working in a specialised centre. 3D animation: Nymus3D

  12. Academic Drug Discovery Centres

    DEFF Research Database (Denmark)

    Kirkegaard, Henriette Schultz; Valentin, Finn

    2014-01-01

    Academic drug discovery centres (ADDCs) are seen as one of the solutions to fill the innovation gap in early drug discovery, which has proven challenging for previous organisational models. Prior studies of ADDCs have identified the need to analyse them from the angle of their economic and organi......Academic drug discovery centres (ADDCs) are seen as one of the solutions to fill the innovation gap in early drug discovery, which has proven challenging for previous organisational models. Prior studies of ADDCs have identified the need to analyse them from the angle of their economic...... their performance....

  13. Town Centre Redevelopment Strategies

    DEFF Research Database (Denmark)

    Vagnby, Bo Hellisen

    After many years of urban growth Danish downtowns are facing some important choices. Shall the stake one-sidedly be on the town centres as driving forces for growth and 'city marketing', or do they still have a role to play in a broader socio-economic context? In the paper we look back on eight...... during late years, where increased internationalisation is in focus and where it seems as if the social dimension of the town centre planning is slipping out of the hands of the urban planners....

  14. From DOT to Dotty

    CERN Document Server

    CERN. Geneva

    2017-01-01

    - Module types are interfaces, which can be abstracted. In this talk Martin will present DOT, a particularly simple calculus that can express systems following these principles. DOT has been developed as the foundation of the next version of Scala. He will also report on dotty, a new Scala compiler that implements the constructs of DOT in its core data structures and that uses the lessons learned to drive Scala’s evolution.

  15. The GSO Data Centre

    CERN Document Server

    Paletou, F; Génot, V; Rouillard, A; Petit, P; Palacios, A; Caux, E; Wakelam, V

    2015-01-01

    Hereafter we describe the activities of the $Grand \\, Sud-Ouest$ Data Centre operated for INSU/CNRS by the OMP-IRAP and the Universit\\'e Paul Sabatier (Toulouse), in a collaboration with the OASU-LAB (Bordeaux) and OREME-LUPM (Montpellier).

  16. Implementing Responsibility Centre Budgeting

    Science.gov (United States)

    Vonasek, Joseph

    2011-01-01

    Recently, institutes of higher education (universities) have shown a renewed interest in organisational structures and operating methodologies that generate productivity and innovation; responsibility centre budgeting (RCB) is one such process. This paper describes the underlying principles constituting RCB, its origin and structural elements, and…

  17. ATLAS Visitors Centre

    CERN Multimedia

    claudia Marcelloni

    2009-01-01

    ATLAS Visitors Centre has opened its shiny new doors to the public. Officially launched on Monday February 23rd, 2009, the permanent exhibition at Point 1 was conceived as a tour resource for ATLAS guides, and as a way to preserve the public’s opportunity to get a close-up look at the experiment in action when the cavern is sealed.

  18. Observation of the B (s) (0) -> aEuro parts per thousand J/psi I center dot I center dot decay

    NARCIS (Netherlands)

    Aaij, R.; Adeva, B.; Adinolfi, M.; Affolder, A.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M.; Ali, S.; Alkhazov, G.; Cartelle, P. Alvarez; Alves, A. A.; Amato, S.; Amerio, S.; Amhis, Y.; An, L.; Anderlini, L.; Andreassi, G.; Andreotti, M.; Andrews, J. E.; Appleby, R. B.; Gutierrez, O. Aquines; Archilli, F.; d'Argent, P.; Artamonov, A.; Artuso, M.; Aslanides, E.; Auriemma, G.; Baalouch, M.; Bachmann, S.; Back, J. J.; Badalov, A.; Baesso, C.; Baldini, W.; Barlow, R. J.; Barschel, C.; Barsuk, S.; Barter, W.; Batozskaya, V.; Battista, V.; Beaucourt, L.; Beddow, J.; Bedeschi, F.; Bediaga, I.; Bel, L. J.; Bellee, V.; Belloli, N.; Belyaev, I.; Ben-Haim, E.; Bencivenni, G.; Benson, S.; Benton, J.; Berezhnoy, A.; Bernet, R.; Bertolin, A.; Bettler, M. -O.; van Beuzekom, M.; Bien, A.; Bifani, S.; Billoir, P.; Bird, T.; Birnkraut, A.; Bizzeti, A.; Blake, T.; Blanc, F.; Blouw, J.; Blusk, S.; Bocci, V.; Bondar, A.; Bondar, N.; Bonivento, W.; Borghi, S.; Borsato, M.; Bowcock, T. J. V.; Bowen, E.; Bozzi, C.; Braun, S.; Britsch, M.; Britton, T.; Brodzicka, J.; Brook, N. H.; Bursche, A.; Buytaert, J.; Cadeddu, S.; Calabrese, R.; Calvi, M.; Calvo Gomez, M.; Campana, P.; Perez, D. Campora; Capriotti, L.; Carbone, A.; Carboni, G.; Cardinale, R.; Cardini, A.; Carniti, P.; Carson, L.; Akiba, K. Carvalho; Casse, G.; Cassina, L.; Garcia, L. Castillo; Cattaneo, M.; Cauet, Ch.; Cavallero, G.; Cenci, R.; Charles, M.; Charpentier, Ph.; Chefdeville, M.; Cheung, S. -F.; Chiapolini, N.; Chrzaszcz, M.; Vidal, X. Cid; Ciezarek, G.; Clarke, P. E. L.; Clemencic, M.; Cliff, H. V.; Closier, J.; Coco, V.; Cogan, J.; Cogneras, E.; Cogoni, V.; Cojocariu, L.; Collazuol, G.; Collins, P.; Comerma-Montells, A.; Contu, A.; Cook, A.; Coombes, M.; Coquereau, S.; Corti, G.; Corvo, M.; Couturier, B.; Cowan, G. A.; Craik, D. C.; Crocombe, A.; Cruz Torres, M.; Cunliffe, S.; Currie, R.; D'Ambrosio, C.; Dall'Occo, E.; Dalseno, J.; David, P. N. Y.; Davis, A.; De Bruyn, K.; De Capua, S.; De Cian, M.; De Miranda, J. M.; De Paula, L.; De Simone, P.; Dean, C. -T.; Decamp, D.; Deckenhoff, M.; Del Buono, L.; Deleage, N.; Demmer, M.; Derkach, D.; Deschamps, O.; Dettori, F.; Dey, B.; Di Canto, A.; Di Ruscio, F.; Donleavy, S.; Dordei, F.; Dorigo, M.; Dosil Suarez, A.; Dossett, D.; Dovbnya, A.; Dreimanis, K.; Dufour, L.; Dujany, G.; Dupertuis, F.; Durante, P.; Dzhelyadin, R.; Dziurda, A.; Dzyuba, A.; Easo, S.; Egede, U.; Egorychev, V.; Eidelman, S.; Eisenhardt, S.; Eitschberger, U.; Ekelhof, R.; Eklund, L.; El Rifai, I.; Elsasser, Ch.; Ely, S.; Esen, S.; Evans, H. M.; Evans, T.; Falabella, A.; Faerber, C.; Farley, N.; Farry, S.; Fay, R.; Ferguson, D.; Fernandez Albor, V.; Ferrari, F.; Ferreira Rodrigues, F.; Ferro-Luzzi, M.; Filippov, S.; Fiore, M.; Fiorini, M.; Firlej, M.; Fitzpatrick, C.; Fiutowski, T.; Fohl, K.; Fol, P.; Fontana, M.; Fontanelli, F.; Forty, R.; Francisco, O.; Frei, C.; Frosini, M.; Furfaro, E.; Gallas Torreira, A.; Galli, D.; Gallorini, S.; Gambetta, S.; Gandelman, M.; Gandini, P.; Garcia Pardinas, J.; Tico, J. Garra; Garrido, L.; Gascon, D.; Gaspar, C.; Gauld, R.; Gavardi, L.; Gazzoni, G.; Geraci, A.; Gerick, D.; Gersabeck, E.; Gersabeck, M.; Gershon, T.; Ghez, Ph.; Gianelle, A.; Giani, S.; Gibson, V.; Girard, O. G.; Giubega, L.; Gligorov, V. V.; Goebel, C.; Golubkov, D.; Golutvin, A.; Gotti, C.; Grabalosa Gandara, M.; Graciani Diaz, R.; Cardoso, L. A. Granado; Grauges, E.; Graverini, E.; Graziani, G.; Grecu, A.; Greening, E.; Gregson, S.; Griffith, P.; Grillo, L.; Gruenberg, O.; Gui, B.; Gushchin, E.; Guz, Yu.; Gys, T.; Hadavizadeh, T.; Hadjivasiliou, C.; Haefeli, G.; Haen, C.; Haines, S. C.; Hall, S.; Hamilton, B.; Hansmann-Menzemer, S.; Harnew, N.; Harnew, S. T.; Harrison, J.; He, J.; Head, T.; Heijne, V.; Hennessy, K.; Henrard, P.; Henry, L.; Hernando Morata, J. A.; van Herwijnen, E.; Hess, M.; Hicheur, A.; Hill, D.; Hoballah, M.; Hombach, C.; Hulsbergen, W.; Humair, T.; Hussain, N.; Hutchcroft, D.; Hynds, D.; Idzik, M.; Ilten, P.; Jacobsson, R.; Jalocha, J.; Jans, E.; Jawahery, A.; Jing, F.; John, M.; Johnson, D.; Jones, C. R.; Joram, C.; Jost, B.; Jurik, N.; Kandybei, S.; Kanso, W.; Karacson, M.; Karbach, T. M.; Karodia, S.; Kelsey, M.; Kenyon, I. R.; Kenzie, M.; Ketel, T.; Khanji, B.; Khurewathanakul, C.; Klaver, S.; Klimaszewski, K.; Kochebina, O.; Kolpin, M.; Komarov, I.; Koppenburg, P.; Kozeiha, M.; Kravchuk, L.; Kreplin, K.; Kreps, M.; Krocker, G.; Krokovny, P.; Krzemien, W.; Kucewicz, W.; Kucharczyk, M.; Kudryavtsev, V.; Kuonen, A. K.; Kurek, K.; Kvaratskheliya, T.; Lacarrere, D.; Lafferty, G.; Lai, A.; Lambert, D.; Lanfranchi, G.; Langenbruch, C.; Langhans, B.; Latham, T.; Lazzeroni, C.; Le Gac, R.; van Leerdam, J.; Lees, J. -P.; Lefevre, R.; Leflat, A.; Lefrancois, J.; Lemos Cid, E.; Leroy, O.; Lesiak, T.

    2016-01-01

    The B (s) (0) -> aEuro parts per thousand J/psi I center dot I center dot decay is observed in pp collision data corresponding to an integrated luminosity of 3 fb(-1) recorded by the LHCb detector at centre-of-mass energies of 7 TeV and 8 TeV. This is the first observation of this decay channel, wit

  19. Quantum dot density studies for quantum dot intermediate band solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Thomassen, Sedsel Fretheim; Zhou, Dayong; Vitelli, Stefano; Mayani, Maryam Gholami; Fimland, Bjoern-Ove; Reenaas, Turid Worren

    2010-07-01

    Quantum dots (QDs) have been an active area of research for many years and have been implemented in several applications, such as lasers and detectors. During the last years, some attempts have been made to increase the absorption and efficiency of solar cells by inserting QDs into the intrinsic region of pin solar cells. So far, these attempts have been successful in increasing the absorption, but not the cell efficiency. There are probably several reasons for this lack of efficiency increase, but we believe that one important reason is the low density of the implemented QDs. In this work, samples of single layer InAs QDs on n-GaAs(001) substrates have been grown by molecular beam epitaxy (MBE) and we have performed a systematic study of how deposition parameters affect the QD density. The aim is to achieve densities > 1011 cm-2. The nominal substrate temperature (360 - 500 deg. C), the InAs growth rate (0.085 - 1 ML/s) and thickness (2.0 - 2.8 ML) have been varied in a systematic way for two different deposition methods of InAs, i.e. continuous deposition or deposition with interruptions. In addition, we have for the continuous growth samples also varied the As-flux (0.5 - 6 centre dot10-6 torr). Scanning electron microscopy (SEM) has been the main characterization method to determine quantum dot sizes and densities, and atomic force microscopy (AFM) has been used for evaluation of the quantum dot heights. We find that the QD density increases with reduced growth temperature and that it is higher for samples grown continuously than for samples grown with growth interruptions. The homogeneity is also strongly affected by temperature, InAs deposition method and the As-flux. We have observed QD densities as high as 2.5 centre dot1011 cm-2 for the samples grown at the lowest growth temperatures. (Author)

  20. Detection of micrometastases in lung cancer with magnetic nanoparticles and quantum dots

    Directory of Open Access Journals (Sweden)

    Wang Y

    2012-05-01

    Full Text Available Yali Wang, Yucheng Zhang*, Zhenwu Du, Mei Wu, Guizhen Zhang* Central Laboratory, China-Japan Union Hospital, Jilin University, Changchun, People’s Republic of China *These authors contributed equally to this workAbstract: Detection of micrometastases plays an important role in early-stage and recurrent cancer diagnosis. In the study, a new method of screening micrometastases of lung cancer in peripheral blood by magnetic nanoparticles (MNPs and quantum dots (QDs was developed to achieve early diagnosis and recurrence prevention. MNPs were prepared by combining miniemulsion polymerization and Stöber coating methods. QDs were prepared by using Cd(Ac2 • 2H2O and oxygen-free NaHTe with thioglycolic acid as the stabilizer. The carbodiimide-mediated condensation method was used to couple pan-cytokeratin (pan-ck antibody (Ab to the surface of the MNPs, and Lunx and SP-A Abs to the surface of the QDs. After four kinds of epithelial tumor cells were enriched by MNPs coupled with pan-ck Ab (MNP-pan-ck, lung cancer cells A549 and SPC-A-1 were successfully identified by QDs with double-labeled Abs. Finally, 32 patients with non-small cell lung cancer (NSCLC were collected, out of 26 cases with the enriched circulating tumor cells (CTCs, 21 cases were successfully identified by QDs. Therefore, a new method was established in which MNP-pan-ck collected CTCs and QDs with double-labeled Abs could be used simultaneously to identify CTCs from NSCLC patients.Keywords: micrometastases, lung cancer, magnetic nanoparticles, quantum dots, Lunx, SP-A

  1. Quantum Dots: Theory

    Energy Technology Data Exchange (ETDEWEB)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

    This review covers the description of the methodologies typically used for the calculation of the electronic structure of self-assembled and colloidal quantum dots. These are illustrated by the results of their application to a selected set of physical effects in quantum dots.

  2. Quantum Dot Solar Cells

    Science.gov (United States)

    Raffaelle, Ryne P.; Castro, Stephanie L.; Hepp, Aloysius; Bailey, Sheila G.

    2002-01-01

    We have been investigating the synthesis of quantum dots of CdSe, CuInS2, and CuInSe2 for use in an intermediate bandgap solar cell. We have prepared a variety of quantum dots using the typical organometallic synthesis routes pioneered by Bawendi, et. al., in the early 1990's. However, unlike previous work in this area we have also utilized single-source precursor molecules in the synthesis process. We will present XRD, TEM, SEM and EDS characterization of our initial attempts at fabricating these quantum dots. Investigation of the size distributions of these nanoparticles via laser light scattering and scanning electron microscopy will be presented. Theoretical estimates on appropriate quantum dot composition, size, and inter-dot spacing along with potential scenarios for solar cell fabrication will be discussed.

  3. Elderly Care Centre

    Science.gov (United States)

    Wagiman, Aliani; Haja Bava Mohidin, Hazrina; Ismail, Alice Sabrina

    2016-02-01

    The demand for elderly centre has increased tremendously abreast with the world demographic change as the number of senior citizens rose in the 21st century. This has become one of the most crucial problems of today's era. As the world progress into modernity, more and more people are occupied with daily work causing the senior citizens to lose the care that they actually need. This paper seeks to elucidate the best possible design of an elderly care centre with new approach in order to provide the best service for them by analysing their needs and suitable activities that could elevate their quality of life. All these findings will then be incorporated into design solutions so as to enhance the living environment for the elderly especially in Malaysian context.

  4. Trace amounts of Cu²⁺ ions influence ROS production and cytotoxicity of ZnO quantum dots.

    Science.gov (United States)

    Moussa, Hatem; Merlin, Christophe; Dezanet, Clément; Balan, Lavinia; Medjahdi, Ghouti; Ben-Attia, Mossadok; Schneider, Raphaël

    2016-03-05

    3-Aminopropyltrimethoxysilane (APTMS) was used as ligand to prepare ZnO@APTMS, Cu(2+)-doped ZnO (ZnO:Cu@APTMS) and ZnO quantum dots (QDs) with chemisorbed Cu(2+) ions at their surface (ZnO@APTMS/Cu). The dots have a diameter of ca. 5 nm and their crystalline and phase purities and composition were established by X-ray diffraction, transmission electron microscopy, UV-visible and fluorescence spectroscopies and by X-ray photoelectron spectroscopy. The effect of Cu(2+) location on the ability of the QDs to generate reactive oxygen species (ROS) under light irradiation was investigated. Results obtained demonstrate that all dots are able to produce ROS (OH, O2(-), H2O2 and (1)O2) and that ZnO@APTMS/Cu QDs generate more OH and O2(-) radicals and H2O2 than ZnO@APTMS and ZnO:Cu@APTMS QDs probably via mechanisms associating photo-induced charge carriers and Fenton reactions. In cytotoxicity experiments conducted in the dark or under light exposure, ZnO@APTMS/Cu QDs appeared slightly more deleterious to Escherichia coli cells than the two other QDs, therefore pointing out the importance of the presence of Cu(2+) ions at the periphery of the nanocrystals. On the other hand, with the lack of photo-induced toxicity, it can be inferred that ROS production cannot explain the cytotoxicity associated to the QDs. Our study demonstrates that both the production of ROS from ZnO QDs and their toxicity may be enhanced by chemisorbed Cu(2+) ions, which could be useful for medical or photocatalytic applications.

  5. Tele-centres in Ghana

    DEFF Research Database (Denmark)

    Falch, Morten

    2004-01-01

    Tele-centres offer a low cost opportunity for the many who cannot afford their own phone or Internet connection. This paper presents a field study of tele-centres in Ghana and analyses how they contribute to universal access.......Tele-centres offer a low cost opportunity for the many who cannot afford their own phone or Internet connection. This paper presents a field study of tele-centres in Ghana and analyses how they contribute to universal access....

  6. Synthesis, characterization and crystal structure of a novel Strandberg-type polyoxoselenomolybdate Rb{sub 4}[Se{sub 2}Mo{sub 5}O{sub 21}]{center_dot}2H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Nagazi, Ichraf, E-mail: ichrafpcmc@yahoo.fr [Departement de Chimie, Institut Superieur des Mathematiques Appliquees et d' Informatique, Avenue Assad Iben Fourat, 3100 Kairouan (Tunisia); Haddad, Amor [Laboratoire des Materiaux et Cristallochimie (LMC), Institut Superieur des Sciences Appliquees et Technologie, Avenue El Mourouj, 5111 Mahdia (Tunisia)

    2012-02-15

    Graphical abstract: Crystal structure of Rb{sub 4}[Se{sub 2}Mo{sub 5}O{sub 21}]{center_dot}2H2O. Highlights: Black-Right-Pointing-Pointer Synthesis of the first Strandberg-type polyoxoselenomolybdate Rb{sub 4}[Se{sub 2}Mo{sub 5}O{sub 21}]{center_dot}2H{sub 2}O. Black-Right-Pointing-Pointer Characterization of the novel compound. Black-Right-Pointing-Pointer Chirality of the space group C2 of compound implies that it is expected to have nonlinear optical (NLO) properties -- Abstract: An inorganic compound formulated as Rb{sub 4}[Se{sub 2}Mo{sub 5}O{sub 21}]{center_dot}2H{sub 2}O (1) has been isolated by conventional solution method and structurally characterized by single-crystal X-ray diffraction methods, scanning electron microscopy (SEM), powder XRD, IR, UV-vis spectra, and cyclic voltammetry measurements. This compound crystallizes in the monoclinic system, space group C2 with unit a = 19.701 (3) Angstrom-Sign , b = 10.296 (2) Angstrom-Sign , c = 12.134 (4) Angstrom-Sign , {beta} = 106.96 (2) Degree-Sign and Z = 4. The crystal structure of (1) is built up from a Strandberg clusters connected through hydrogen-bonding interactions into a three-dimensional supramolecular network.

  7. Study of Tuberculosis cases under RNTCP attending Designated Microscopy Centre at Pravara Rural Hospital, Loni

    Directory of Open Access Journals (Sweden)

    Phalke Deepak Baburao

    2009-12-01

    Full Text Available Pulmonary Tuberculosis is most common form of tuberculosis (TB. The present study was conducted to study the TB cases attending DMC cum DOTS centre at PRH, Loni. It is a retrospective record based study. TB patients information was collected from the record registers at DOTS centre. Out of 611 patients diagnosed, 188 (30% are from the age group 0- 10 years. Extrapulmonary TB patients were more 222(36%. New smear positive TB cases were 196 (32%. Total 61% patients were categorized in CAT- I, 9% in CAT-II & 30% in CAT III. Treatment completion rate was 93.69%. In view of the high success of DOTS strategy, the same is recommended to be continued. For transferred cases, a better system of follow up may be explored for monitoring all these cases.

  8. Self-assembly of extended structures through non-coordination intermolecular forces: Synthesis, crystal structures, and properties of metal complexes with 5-methyl-2-pyrazinecarboxylate

    NARCIS (Netherlands)

    Tanase, S.; Son, M. van; Albada, G.A. van; Gelder, R. de; Bouwman, E.; Reedijk, J.

    2006-01-01

    Three new complexes of 5-methyl-2-pyrazinecarboxylate (Hmpca) with cobalt(II), [Co(mpca)(2)(H2O)(2)], nickel(II), [Ni(mpca)(2)(H2O)(2)] and iron(III) [Fe(mpca)(2)(OH)](2) center dot 2H(2)O, have been synthesized and characterized by spectroscopic techniques, X-ray crystallography and low-temperature

  9. Binding Energies of Negatively Charged Donors in a Gaussian Potential Quantum Dot

    Institute of Scientific and Technical Information of China (English)

    XIE Wen-Fang

    2005-01-01

    @@ We investigate a negatively charged donor centre (D-) trapped by a quantum dot, which is subjected to a Gaussian potential confinement. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian within the effective-mass approximation. The dependence of the ground state of the negatively charged donor on the dot size and the potential depth is studied. The same calculations performed with the parabolic approximation of the Gaussian potential lead to the results that are qualitatively and quantitatively different.

  10. Graphene quantum dots

    CERN Document Server

    Güçlü, Alev Devrim; Korkusinski, Marek; Hawrylak, Pawel

    2014-01-01

    This book reflects the current status of theoretical and experimental research of graphene based nanostructures, in particular quantum dots, at a level accessible to young researchers, graduate students, experimentalists and theorists. It presents the current state of research of graphene quantum dots, a single or few monolayer thick islands of graphene. It introduces the reader to the electronic and optical properties of graphite, intercalated graphite and graphene, including Dirac fermions, Berry's phase associated with sublattices and valley degeneracy, covers single particle properties of

  11. A cancer help centre.

    Science.gov (United States)

    Daniel, R

    1996-06-01

    The diagnosis of cancer can be shattering to all involved. The treatment of cancer is intense and often very challenging. Prevailing attitudes to cancer are sometimes fearful, negative and depressing. This combination may leave those affected by cancer shocked, disorientated and without hope. Even worse than this, on asking consultants 'What can I do to help myself?' patients are frequently told 'Absolutely nothing'--crushing in one fell swoop their remaining fighting spirit. Not so in the case of Penny Brohn, who, when faced with the diagnosis of breast cancer, travelled the world to find alternative cancer treatments, and having successfully brought her own cancer under control, dedicated her life to creating a Centre for others wishing to fight their disease.

  12. Stavanger Squash Centre, Norway

    Energy Technology Data Exchange (ETDEWEB)

    Rostvik, H. [Sunlab/ABB, Stavanger (Norway)

    1999-07-01

    Although Stavanger is the technological and financial oil-capital of Norway, the Stavanger Squash Centre was until recently the largest solar building in Norway, with 120 m{sup 2} of collectors. The active, building-integrated, solar air collector in the 45 {sup o} roof facing 15 {sup o} east of due south, has now been delivering solar-heated hot water for the showers for 15 years. The solar system consists of several standard products put together in a new way. Monitoring has shown that the system produced 18,000 kWh/m{sup 2} a (150 kWh/m{sub coll} {sup 2}a). If operated as planned, it could have had a solar contribution of 45,000 kWh/a) (375 kWh/m{sub coll} {sup 2}a), resulting in a 19% solar fraction of total demand. (author)

  13. Call Centre- Computer Telephone Integration

    Directory of Open Access Journals (Sweden)

    Dražen Kovačević

    2012-10-01

    Full Text Available Call centre largely came into being as a result of consumerneeds converging with enabling technology- and by the companiesrecognising the revenue opportunities generated by meetingthose needs thereby increasing customer satisfaction. Regardlessof the specific application or activity of a Call centre, customersatisfaction with the interaction is critical to the revenuegenerated or protected by the Call centre. Physical(v, Call centreset up is a place that includes computer, telephone and supervisorstation. Call centre can be available 24 hours a day - whenthe customer wants to make a purchase, needs information, orsimply wishes to register a complaint.

  14. Council celebrates CERN Control Centre

    CERN Multimedia

    2006-01-01

    With the unveiling of its new sign, the CERN Control Centre was officially inaugurated on Thursday 16 March. To celebrate its startup, CERN Council members visited the sleek centre, a futuristic-looking room filled with a multitude of monitoring screens.

  15. Hexagonal graphene quantum dots

    KAUST Repository

    Ghosh, S.

    2016-12-05

    We study hexagonal graphene quantum dots, using density functional theory, to obtain a quantitative description of the electronic properties and their size dependence, considering disk and ring geometries with both armchair and zigzag edges. We show that the electronic properties of quantum dots with armchair edges are more sensitive to structural details than those with zigzag edges. As functions of the inner and outer radii, we find in the case of armchair edges that the size of the band gap follows distinct branches, while in the case of zigzag edges it changes monotonically. This behaviour is further analyzed by studying the ground state wave function and explained in terms of its localisation.

  16. Quantum dot solar cells

    CERN Document Server

    Wu, Jiang

    2013-01-01

    The third generation of solar cells includes those based on semiconductor quantum dots. This sophisticated technology applies nanotechnology and quantum mechanics theory to enhance the performance of ordinary solar cells. Although a practical application of quantum dot solar cells has yet to be achieved, a large number of theoretical calculations and experimental studies have confirmed the potential for meeting the requirement for ultra-high conversion efficiency. In this book, high-profile scientists have contributed tutorial chapters that outline the methods used in and the results of variou

  17. CMCC Data Distribution Centre

    Science.gov (United States)

    Aloisio, Giovanni; Fiore, Sandro; Negro, A.

    2010-05-01

    The CMCC Data Distribution Centre (DDC) is the primary entry point (web gateway) to the CMCC. It is a Data Grid Portal providing a ubiquitous and pervasive way to ease data publishing, climate metadata search, datasets discovery, metadata annotation, data access, data aggregation, sub-setting, etc. The grid portal security model includes the use of HTTPS protocol for secure communication with the client (based on X509v3 certificates that must be loaded into the browser) and secure cookies to establish and maintain user sessions. The CMCC DDC is now in a pre-production phase and it is currently used only by internal users (CMCC researchers and climate scientists). The most important component already available in the CMCC DDC is the Search Engine which allows users to perform, through web interfaces, distributed search and discovery activities by introducing one or more of the following search criteria: horizontal extent (which can be specified by interacting with a geographic map), vertical extent, temporal extent, keywords, topics, creation date, etc. By means of this page the user submits the first step of the query process on the metadata DB, then, she can choose one or more datasets retrieving and displaying the complete XML metadata description (from the browser). This way, the second step of the query process is carried out by accessing to a specific XML document of the metadata DB. Finally, through the web interface, the user can access to and download (partially or totally) the data stored on the storage device accessing to OPeNDAP servers and to other available grid storage interfaces. Requests concerning datasets stored in deep storage will be served asynchronously.

  18. Fuzzy Dot Structure of BG-algebras

    Directory of Open Access Journals (Sweden)

    Tapan Senapati

    2014-09-01

    Full Text Available In this paper, the notions of fuzzy dot subalgebras is introduced together with fuzzy normal dot subalgebras and fuzzy dot ideals of BG-algebras. The homomorphic image and inverse image are investigated in fuzzy dot subalgebras and fuzzy dot ideals of BG-algebras. Also, the notion of fuzzy relations on the family of fuzzy dot subalgebras and fuzzy dot ideals of BG-algebras are introduced with some related properties.

  19. Electron correlations in quantum dots

    CERN Document Server

    Tipton, D L J

    2001-01-01

    Quantum dot structures confine electrons in a small region of space. Some properties of semiconductor quantum dots, such as the discrete energy levels and shell filling effects visible in addition spectra, have analogies to those of atoms and indeed dots are sometimes referred to as 'artificial atoms'. However, atoms and dots show some fundamental differences due to electron correlations. For real atoms, the kinetic energy of electrons dominates over their mutual Coulomb repulsion energy and for this reason the independent electron approximation works well. For quantum dots the confining potential may be shallower than that of real atoms leading to lower electron densities and a dominance of mutual Coulomb repulsion over kinetic energy. In this strongly correlated regime the independent electron picture leads to qualitatively incorrect results. This thesis concentrates on few-electron quantum dots in the strongly correlated regime both for quasi-one-dimensional and two-dimensional dots in a square confining p...

  20. Carbon nanotube quantum dots

    NARCIS (Netherlands)

    Sapmaz, S.

    2006-01-01

    Low temperature electron transport measurements on individual single wall carbon nanotubes are described in this thesis. Carbon nanotubes are small hollow cylinders made entirely out of carbon atoms. At low temperatures (below ~10 K) finite length nanotubes form quantum dots. Because of its small si

  1. Colloidal Double Quantum Dots.

    Science.gov (United States)

    Teitelboim, Ayelet; Meir, Noga; Kazes, Miri; Oron, Dan

    2016-05-17

    Pairs of coupled quantum dots with controlled coupling between the two potential wells serve as an extremely rich system, exhibiting a plethora of optical phenomena that do not exist in each of the isolated constituent dots. Over the past decade, coupled quantum systems have been under extensive study in the context of epitaxially grown quantum dots (QDs), but only a handful of examples have been reported with colloidal QDs. This is mostly due to the difficulties in controllably growing nanoparticles that encapsulate within them two dots separated by an energetic barrier via colloidal synthesis methods. Recent advances in colloidal synthesis methods have enabled the first clear demonstrations of colloidal double quantum dots and allowed for the first exploratory studies into their optical properties. Nevertheless, colloidal double QDs can offer an extended level of structural manipulation that allows not only for a broader range of materials to be used as compared with epitaxially grown counterparts but also for more complex control over the coupling mechanisms and coupling strength between two spatially separated quantum dots. The photophysics of these nanostructures is governed by the balance between two coupling mechanisms. The first is via dipole-dipole interactions between the two constituent components, leading to energy transfer between them. The second is associated with overlap of excited carrier wave functions, leading to charge transfer and multicarrier interactions between the two components. The magnitude of the coupling between the two subcomponents is determined by the detailed potential landscape within the nanocrystals (NCs). One of the hallmarks of double QDs is the observation of dual-color emission from a single nanoparticle, which allows for detailed spectroscopy of their properties down to the single particle level. Furthermore, rational design of the two coupled subsystems enables one to tune the emission statistics from single photon

  2. 25 years Nuclear Research Centre

    Energy Technology Data Exchange (ETDEWEB)

    Harde, R.

    1981-07-01

    On June 12, the Karlsruhe Nuclear Research Centre celebrated its 25th anniversary. The Centre was founded on July 19, 1956. The importance of this institution became apparent by the large number of prominent guests, at the head, the Federal President, Karl Carstens. Minister President Spaeth and the Federal Minister for Research and Technology, von Buelow, appreciated the achievements obtained by this big science centre of nuclear technology. The ceremony held in the State theatre of Baden-Wuerttemberg gave testimony of an impressing confession in favour of nuclear energy. Excerpts from the speech of the Chairman of the Managing Board, Prof. Harde, are quoted.

  3. Minister unveils new nanotech centres

    Science.gov (United States)

    Dumé, Belle

    2009-06-01

    Three new nanotechnology research centres are to be set up in France as part of a €70m government plan to help French companies in the sector. Researchers at the new centres, which will be located in Grenoble, Saclay (near Paris) and Toulouse, will be encouraged to collaborate with industry to develop new nanotech-based products. Dubbed NANO-INNOV, the new plan includes €46m for two new buildings at Saclay, with the rest being used to buy new equipment at the three centres and to fund grant proposals from staff to the French National Research Agency (ANR).

  4. The World Heritage Centr

    Directory of Open Access Journals (Sweden)

    Ayman G. Abdel Tawab

    2014-09-01

    Full Text Available New Gourna Village, which is located inside one of the World Heritage Sites in Egypt, has never been recognized as an element contributing to the site’s Outstanding Universal Value. The recognition of the village as a contributing element is reliant on the successful assessment of its authenticity and integrity. Responding to the dramatically declining integrity of the village, the World Heritage Centre has carried out an architectural study to guide the potential conservation works in the property. The study has recommended that a group of objectives and two approaches to the conservation of the village should be adopted. One of these two approaches has been concerned with the conservation of the village according to the architect’s original intentions and principles. The previous approach can be called the principles-based approach. The main aim of this study was to examine the agreement of the World Heritage Centre’s objectives and their proposed principles-based approach to the conservation of the village with the aim to improve its chance in meeting the conditions of authenticity and integrity. The study approached the previous aim by assessing, by means of a proposed methodology; the level of significance, authenticity and integrity of the property. Based on the previous assessment, a list of conservation interventions was proposed to improve the property’s chance in meeting the conditions of authenticity and integrity. Finally, the World Heritage Centre’s recommended approaches and objectives were examined against the previous proposed conservation interventions. The findings indicated the possibility to adopt the principles-based approach to the conservation of New Gourna Village, as well as the other World Heritage Centre’s objectives, without limiting the property’s chance in meeting the conditions of authenticity and integrity. The study recommends to carry out further studies that are concerned with the identification

  5. Measurement of the B (s) (0) -> aEuro parts per thousand I center dot I center dot branching fraction and search for the decay B (0) -> phi phi

    NARCIS (Netherlands)

    Aaij, R.; Adeva, B.; Adinolfi, M.; Affolder, A.; Ajaltouni, Z.; Akar, S.; Albrecht, J.; Alessio, F.; Alexander, M.; Ali, S.; Alkhazov, G.; Cartelle, P. Alvarez; Alves, A. A.; Amato, S.; Amerio, S.; Amhis, Y.; An, L.; Anderlini, L.; Anderson, J.; Andreassi, G.; Andreotti, M.; Andrews, J. E.; Appleby, R. B.; Gutierrez, O. Aquines; Archilli, F.; d'Argent, P.; Artamonov, A.; Artuso, M.; Aslanides, E.; Auriemma, G.; Baalouch, M.; Bachmann, S.; Back, J. J.; Badalov, A.; Baesso, C.; Baldini, W.; Barlow, R. J.; Barschel, C.; Barsuk, S.; Barter, W.; Batozskaya, V.; Battista, V.; Bay, A.; Beaucourt, L.; Beddow, J.; Bedeschi, F.; Bediaga, I.; Bel, L. J.; Bellee, V.; Belloli, N.; Belyaev, I.; Ben-Haim, E.; Bencivenni, G.; Benson, S.; Benton, J.; Berezhnoy, A.; Bernet, R.; Bertolin, A.; Bettler, M-O; van Beuzekom, M.; Bien, A.; Bifani, S.; Billoir, P.; Bird, T.; Birnkraut, A.; Bizzeti, A.; Blake, T.; Blanc, F.; Blouw, J.; Blusk, S.; Bocci, V.; Bondar, A.; Bondar, N.; Bonivento, W.; Borghi, S.; Borsato, M.; Bowcock, T. J. V.; Bowen, E.; Bozzi, C.; Braun, S.; Britsch, M.; Britton, T.; Brodzicka, J.; Brook, N. H.; Buchanan, E.; Bursche, A.; Buytaert, J.; Cadeddu, S.; Calabrese, R.; Calvi, M.; Calvo Gomez, M.; Campana, P.; Perez, D. Campora; Capriotti, L.; Carbone, A.; Carboni, G.; Cardinale, R.; Cardini, A.; Carniti, P.; Carson, L.; Carvalho Akiba, K.; Casse, G.; Cassina, L.; Garcia, L. Castillo; Cattaneo, M.; Cauet, Ch.; Cavallero, G.; Cenci, R.; Charles, M.; Charpentier, Ph.; Chefdeville, M.; Chen, S.; Cheung, S-F; Chiapolini, N.; Chrzaszcz, M.; Vidal, X. Cid; Ciezarek, G.; Clarke, P. E. L.; Clemencic, M.; Cliff, H. V.; Closier, J.; Coco, V.; Cogan, J.; Cogneras, E.; Cogoni, V.; Cojocariu, L.; Collazuol, G.; Collins, P.; Comerma-Montells, A.; Contu, A.; Cook, A.; Coombes, M.; Coquereau, S.; Corti, G.; Corvo, M.; Couturier, B.; Cowan, G. A.; Craik, D. C.; Crocombe, A.; Cruz Torres, M.; Cunliffe, S.; Currie, R.; D'Ambrosio, C.; Dall'Occo, E.; Dalseno, J.; David, P. N. Y.; Davis, A.; De Bruyn, K.; De Capua, S.; De Cian, M.; De Miranda, J. M.; De Paula, L.; De Simone, P.; Dean, C-T; Decamp, D.; Deckenhoff, M.; Del Buono, L.; Deleage, N.; Demmer, M.; Derkach, D.; Deschamps, O.; Dettori, F.; Dey, B.; Di Canto, A.; Di Ruscio, F.; Dijkstra, H.; Donleavy, S.; Dordei, F.; Dorigo, M.; Dosil Suarez, A.; Dossett, D.; Dovbnya, A.; Dreimanis, K.; Dufour, L.; Dujany, G.; Dupertuis, F.; Durante, P.; Dzhelyadin, R.; Dziurda, A.; Dzyuba, A.; Easo, S.; Egede, U.; Egorychev, V.; Eidelman, S.; Eisenhardt, S.; Eitschberger, U.; Ekelhof, R.; Eklund, L.; El Rifai, I.; Elsasser, Ch.; Ely, S.; Esen, S.; Evans, H. M.; Evans, T.; Falabella, A.; Faerber, C.; Farinelli, C.; Farley, N.; Farry, S.; Fay, R.; Ferguson, D.; Fernandez Albor, V.; Ferrari, F.; Ferreira Rodrigues, F.; Ferro-Luzzi, M.; Filippov, S.; Fiore, M.; Fiorini, M.; Firlej, M.; Fitzpatrick, C.; Fiutowski, T.; Fohl, K.; Fol, P.; Fontana, M.; Fontanelli, F.; Forty, R.; Francisco, O.; Frank, M.; Frei, C.; Frosini, M.; Fu, J.; Furfaro, E.; Gallas Torreira, A.; Galli, D.; Gallorini, S.; Gambetta, S.; Gandelman, M.; Gandini, P.; Gao, Y.; Garcia Pardinas, J.; Garra Tico, J.; Garrido, L.; Gascon, D.; Gaspar, C.; Gauld, R.; Gavardi, L.; Gazzoni, G.; Gerick, D.; Gersabeck, E.; Gersabeck, M.; Gershon, T.; Ghez, Ph.; Gianelle, A.; Giani, S.; Gibson, V.; Girard, O. G.; Giubega, L.; Gligorov, V. V.; Goebel, C.; Golubkov, D.; Golutvin, A.; Gomes, A.; Gotti, C.; Gandara, M. Grabalosa; Graciani Diaz, R.; Granado Cardoso, L. A.; Grauges, E.; Graverini, E.; Graziani, G.; Grecu, A.; Greening, E.; Gregson, S.; Griffith, P.; Grillo, L.; Gruenberg, O.; Gui, B.; Gushchin, E.; Guz, Yu.; Gys, T.; Hadavizadeh, T.; Hadjivasiliou, C.; Haefeli, G.; Haen, C.; Haines, S. C.; Hall, S.; Hamilton, B.; Han, X.; Hansmann-Menzemer, S.; Harnew, N.; Harnew, S. T.; Harrison, J.; He, J.; Head, T.; Heijne, V.; Hennessy, K.; Henrard, P.; Henry, L.; Hernando Morata, J. A.; van Herwijnen, E.; Hess, M.; Hicheur, A.; Hill, D.; Hoballah, M.; Hombach, C.; Hulsbergen, W.; Humair, T.; Hussain, N.; Hutchcroft, D.; Hynds, D.; Idzik, M.; Ilten, P.; Jacobsson, R.; Jaeger, A.; Jalocha, J.; Jans, E.; Jawahery, A.; Jing, F.; John, M.; Johnson, D.; Jones, C. R.; Joram, C.; Jost, B.; Jurik, N.; Kandybei, S.; Kanso, W.; Karacson, M.; Karbach, T. M.; Karodia, S.; Kecke, M.; Kelsey, M.; Kenyon, I. R.; Kenzie, M.; Ketel, T.; Khanji, B.; Khurewathanakul, C.; Klaver, S.; Klimaszewski, K.; Kochebina, O.; Kolpin, M.; Komarov, I.; Koopman, R. F.; Koppenburg, P.; Kozeiha, M.; Kravchuk, L.; Kreplin, K.; Kreps, M.; Krocker, G.; Krokovny, P.; Kruse, F.; Krzemien, W.; Kucewicz, W.; Kucharczyk, M.; Kudryavtsev, V.; Kuonen, A. K.; Kurek, K.; Kvaratskheliya, T.; Lacarrere, D.; Lafferty, G.; Lai, A.; Lambert, D.; Lanfranchi, G.; Langenbruch, C.; Latham, T.; Lazzeroni, C.

    2015-01-01

    Using a dataset corresponding to an integrated luminosity of 3.0 fb(-1) collected in pp collisions at centre-of-mass energies of 7 and 8 TeV, the B (s) (0) -> aEuro parts per thousand I center dot I center dot branching fraction is measured to be B(B-0 -> phi phi) = (1.84 +/- 0.05(stat) +/- 0.07 (sy

  6. The centre of the action

    CERN Document Server

    2008-01-01

    The CERN Control Centre (CCC) has all the ingredients of an action movie control room: hundreds of screens, technicians buzzing in and out, huge floor-to-ceiling windows revealing the looming vista of a mountain range, flashing lights, microphones… This is the place where not just the LHC, but the whole of CERN’s accelerator complex and technical support is based - truly the centre of the action at CERN.

  7. Perceptual strategies of pigeons to detect a rotational centre--a hint for star compass learning?

    Science.gov (United States)

    Alert, Bianca; Michalik, Andreas; Helduser, Sascha; Mouritsen, Henrik; Güntürkün, Onur

    2015-01-01

    Birds can rely on a variety of cues for orientation during migration and homing. Celestial rotation provides the key information for the development of a functioning star and/or sun compass. This celestial compass seems to be the primary reference for calibrating the other orientation systems including the magnetic compass. Thus, detection of the celestial rotational axis is crucial for bird orientation. Here, we use operant conditioning to demonstrate that homing pigeons can principally learn to detect a rotational centre in a rotating dot pattern and we examine their behavioural response strategies in a series of experiments. Initially, most pigeons applied a strategy based on local stimulus information such as movement characteristics of single dots. One pigeon seemed to immediately ignore eccentric stationary dots. After special training, all pigeons could shift their attention to more global cues, which implies that pigeons can learn the concept of a rotational axis. In our experiments, the ability to precisely locate the rotational centre was strongly dependent on the rotational velocity of the dot pattern and it crashed at velocities that were still much faster than natural celestial rotation. We therefore suggest that the axis of the very slow, natural, celestial rotation could be perceived by birds through the movement itself, but that a time-delayed pattern comparison should also be considered as a very likely alternative strategy.

  8. Perceptual strategies of pigeons to detect a rotational centre--a hint for star compass learning?

    Directory of Open Access Journals (Sweden)

    Bianca Alert

    Full Text Available Birds can rely on a variety of cues for orientation during migration and homing. Celestial rotation provides the key information for the development of a functioning star and/or sun compass. This celestial compass seems to be the primary reference for calibrating the other orientation systems including the magnetic compass. Thus, detection of the celestial rotational axis is crucial for bird orientation. Here, we use operant conditioning to demonstrate that homing pigeons can principally learn to detect a rotational centre in a rotating dot pattern and we examine their behavioural response strategies in a series of experiments. Initially, most pigeons applied a strategy based on local stimulus information such as movement characteristics of single dots. One pigeon seemed to immediately ignore eccentric stationary dots. After special training, all pigeons could shift their attention to more global cues, which implies that pigeons can learn the concept of a rotational axis. In our experiments, the ability to precisely locate the rotational centre was strongly dependent on the rotational velocity of the dot pattern and it crashed at velocities that were still much faster than natural celestial rotation. We therefore suggest that the axis of the very slow, natural, celestial rotation could be perceived by birds through the movement itself, but that a time-delayed pattern comparison should also be considered as a very likely alternative strategy.

  9. Nanocrystal quantum dots

    CERN Document Server

    Klimov, Victor I

    2010-01-01

    ""Soft"" Chemical Synthesis and Manipulation of Semiconductor Nanocrystals, J.A. Hollingsworth and V.I. Klimov Electronic Structure in Semiconductor Nanocrystals: Optical Experiment, D.J. NorrisFine Structure and Polarization Properties of Band-Edge Excitons in Semiconductor Nanocrystals, A.L. EfrosIntraband Spectroscopy and Dynamics of Colloidal Semiconductor Quantum Dots, P. Guyot-Sionnest, M. Shim, and C. WangMultiexciton Phenomena in Semiconductor Nanocrystals, V.I. KlimovOptical Dynamics in Single Semiconductor Quantum Do

  10. Quantum dot nanostructures

    Directory of Open Access Journals (Sweden)

    Mohamed Henini

    2002-06-01

    These sophisticated technologies for the growth of high quality epitaxial layers of compound semiconductor materials on single crystal semiconductor substrates are becoming increasingly important for the development of the semiconductor electronics industry. This article is intended to convey the flavor of the subject by focusing on the technology and applications of self-assembled quantum dots (QDs and to give an introduction to some of the essential characteristics.

  11. The ideal Atomic Centre; Le Centre Atomique ideal

    Energy Technology Data Exchange (ETDEWEB)

    Mas, R. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1965-07-01

    The author presents considerations which should prove to be of interest to all those who have to design, to construct and to operate a nuclear research centre. A large number of the ideas presented can also be applied to non-nuclear scientific research centres. In his report the author reviews: various problems with which the constructor is faced: ground-plan, infrastructure, buildings and the large units of scientific equipment in the centre, and those problems facing the director: maintenance, production, supplies, security. The author stresses the relationship which ought to exist between the research workers and the management. With this aim in view he proposes the creation of National School for Administration in Research which would train administrative executives for public or private organisations; they would be specialised in the fields of fundamental or applied research. (author) [French] L'auteur propose une base de reflexions a tous ceux qui doivent concevoir, realiser et faire vivre un Centre d'Etudes Nucleaires. Un grand nombre des idees exprimees peut d'ailleurs s'appliquer a un Centre d'Etudes Scientifiques non nucleaires. Dans son ouvrage, l'auteur passe en revue les differents problemes qui se posent au constructeur: plan, masse, infrastructure, batiments et grands appareils du Centre, et ceux qu'a a resoudre le directeur: entretien, fabrication, approvisionnements, securite. L'auteur insiste sur l'aspect des rapports qui doivent exister entre les chercheurs et ceux qui les administrent. Il propose a cette fin la creation d'une Ecole Nationale d'Administration de la Recherche qui formerait des cadres administratifs pour les organismes publics ou prives, specialises dans la Recherche fondamentale ou appliquee. (auteur)

  12. Inter-dot coupling effects on transport through correlated parallel coupled quantum dots

    Indian Academy of Sciences (India)

    Shyam Chand; G Rajput; K C Sharma; P K Ahluwalia

    2009-05-01

    Transport through symmetric parallel coupled quantum dot system has been studied, using non-equilibrium Green function formalism. The inter-dot tunnelling with on-dot and inter-dot Coulomb repulsion is included. The transmission coefficient and Landaur–Buttiker like current formula are shown in terms of internal states of quantum dots. The effect of inter-dot tunnelling on transport properties has been explored. Results, in intermediate inter-dot coupling regime show signatures of merger of two dots to form a single composite dot and in strong coupling regime the behaviour of the system resembles the two decoupled dots.

  13. The reactivity of sodium alanates with O[2], H[2]O, and CO[2] : an investigation of complex metal hydride contamination in the context of automotive systems.

    Energy Technology Data Exchange (ETDEWEB)

    Dedrick, Daniel E.; Bradshaw, Robert W.; Behrens, Richard, Jr.

    2007-08-01

    Safe and efficient hydrogen storage is a significant challenge inhibiting the use of hydrogen as a primary energy carrier. Although energy storage performance properties are critical to the success of solid-state hydrogen storage systems, operator and user safety is of highest importance when designing and implementing consumer products. As researchers are now integrating high energy density solid materials into hydrogen storage systems, quantification of the hazards associated with the operation and handling of these materials becomes imperative. The experimental effort presented in this paper focuses on identifying the hazards associated with producing, storing, and handling sodium alanates, and thus allowing for the development and implementation of hazard mitigation procedures. The chemical changes of sodium alanates associated with exposure to oxygen and water vapor have been characterized by thermal decomposition analysis using simultaneous thermogravimetric modulated beam mass spectrometry (STMBMS) and X-ray diffraction methods. Partial oxidation of sodium alanates, an alkali metal complex hydride, results in destabilization of the remaining hydrogen-containing material. At temperatures below 70 C, reaction of sodium alanate with water generates potentially combustible mixtures of H{sub 2} and O{sub 2}. In addition to identifying the reaction hazards associated with the oxidation of alkali-metal containing complex hydrides, potential treatment methods are identified that chemically stabilize the oxidized material and reduce the hazard associated with handling the contaminated metal hydrides.

  14. Correlation of the depletion layer with the Helmholtz layer in the anatase TiO2-H2O interface via molecular dynamics simulations.

    Science.gov (United States)

    Sang, Lixia; Zhang, Yudong; Wang, Jun; Zhao, Yangbo; Chen, Yi-Tung

    2016-06-01

    Molecular dynamics simulations have been conducted to study the interaction between anatase TiO2(001), (100), and (101) surfaces and water at room temperature. The dynamic interfacial structure and properties of water on anatase TiO2 surfaces are obtained by analyzing the water density, the diffusion coefficient of water, the surface charge distribution, electric fields and the electrostatic potential distribution. The simulation results have revealed that a highly-ordered water layer structure can be formed near to the anatase TiO2 surface and have also given the Helmholtz layer width and potential drop at the water-TiO2 interface. By correlating the Helmholtz layer with the depletion layer, the depletion layer widths of three surfaces (001), (100), and (101) have been calculated as 474 Å, 237 Å and 99 Å, respectively. The resulting order of the photoelectrochemical activity of the anatase TiO2 surfaces is (001) > (100) > (101), which is consistent with the experimental results. This study may provide a useful correlation of the depletion layer with the Helmholtz layer based on simulations results for the prediction of the behavior and the control of photon-energy conversion devices.

  15. Major, Trace, and Volatile (CO2, H2O, S, F, and Cl) Elements from 1000+ Hawaiian Olivine-hosted Melt Inclusions Reveal the Dynamics of Crustal Recycling

    Science.gov (United States)

    Marske, J. P.; Hauri, E. H.; Trusdell, F.; Garcia, M. O.; Pietruszka, A. J.

    2015-12-01

    Global cycling of volatile elements (H2O, CO2, F, S, Cl) via subduction to deep mantle followed by entrainment and melting within ascending mantle plumes is an enigmatic process that controls key aspects of hot spot volcanism (i.e. melting rate, magma supply, degassing, eruptive style). Variations in radiogenic isotope ratios (e.g.187Os/188Os) at hot spots such as Hawaii reveal magmatic processes within deep-seated mantle plumes (e.g. mantle heterogeneity, lithology, and melt transport). Shield-stage lavas from Hawaii likely originate from a mixed plume source containing peridotite and recycled oceanic crust (pyroxenite) based on variations of radiogenic isotopes. Hawaiian lavas display correlations among isotopes, major and trace elements [1] that might be expected to have an expression in the volatile elements. To investigate this link, we present Os isotopic ratios (n=51), and major, trace, and volatile elements from 1003 olivine-hosted melt inclusions (MI) and their host minerals from tephra from Koolau, Mauna Loa, Hualalai, Kilauea, and Loihi volcanoes. The data show a strong correlation between MI volatile contents and incompatible trace element ratios (La/Yb) with Os isotopes of the same host olivines and reveal large-scale volatile heterogeneity and zonation exists within the Hawaiian plume. 'Loa' chain lavas, which are thought to originate from greater proportions of recycled oceanic crust/pyroxenite, have MIs with lower H2O, S, F, and Cl contents compared to 'Kea' chain lavas that were derived from more peridotite-rich sources. The depletion of volatile elements in the 'Loa' volcano MIs can be explained if they tapped an ancient dehydrated oceanic crust component within the Hawaiian plume. Higher extents of melting beneath 'Loa' volcanoes can also explain these depletions. The presence of dehydrated recycled mafic material in the plume source suggests that subduction effectively devolatilizes part of the oceanic crust. These results are similar to the observed shifts in H2O/Ce ratios near the Easter and Samoan hotspots [2,3]. Thus, it appears that multiple hotspots may record relative H2O depletions and possibly other volatiles. [1] Hauri et al. 1996, Nature 382, 415-419. [2] Dixon et al. 2002, Nature 420:385-89 [3] Workman et al. 2006, EPSL 241:932-51.

  16. Hydrogen peroxide generated by an atmospheric He-O2-H2O flowing post-discharge: production mechanisms and absolute quantification

    CERN Document Server

    Dufour, Thierry; De Vos, Caroline; Reniers, F

    2016-01-01

    An atmospheric plasma torch has been supplied with a gaseous mixture of helium, water vapour and/or oxygen to study the production of reactive species within its flowing post-discharge, in particular hydrogen peroxide. The mechanisms responsible for the production of H2O2 have been investigated by correlating measurements of mass spectrometry and absorption photospectrometry. An absolute quantification of H2O2 has also been achieved and indicated that for 5 mmol of water vapour injected in the He-H2O discharge, approximately 9.5 mol of H2O2 were produced in post-discharge.

  17. Spatiotemporal variations in growing season exchanges of CO2, H2O,and sensible heat in agricultural fields of the Southern GreatPlains

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Marc L.; Billesbach, David P.; Berry, Joseph A.; Riley,William J.; Torn, Margaret S.

    2007-06-13

    Climate, vegetation cover, and management create fine-scaleheterogeneity in unirrigated agricultural regions, with important but notwell-quantified consequences for spatial and temporal variations insurface CO2, water, and heat fluxes. We measured eddy covariance fluxesin seven agricultural fields--comprising winter wheat, pasture, andsorghum--in the U.S. Southern Great Plains (SGP) during the 2001-2003growing seasons. Land-cover was the dominant source of variation insurface fluxes, with 50-100 percent differences between fields planted inwinter-spring versus fields planted in summer. Interannual variation wasdriven mainly by precipitation, which varied more than two-fold betweenyears. Peak aboveground biomass and growing-season net ecosystem exchange(NEE) of CO2 increased in rough proportion to precipitation. Based on apartitioning of gross fluxes with a regression model, ecosystemrespiration increased linearly with gross primary production, but with anoffset that increased near the time of seed production. Because theregression model was designed for well-watered periods, it successfullyretrieved NEE and ecosystem parameters during the peak growing season,and identified periods of moisture limitation during the summer. Insummary, the effects of crop type, land management, and water limitationon carbon, water, and energy fluxes were large. Capturing the controllingfactors in landscape scale models will be necessary to estimate theecological feedbacks to climate and other environmental impactsassociated with changing human needs for agricultural production of food,fiber, and energy.

  18. Secondary ion emission from CO2-H2O ice irradiated by energetic heavy ions: Part II: Analysis-search for organic ions

    Science.gov (United States)

    Ponciano, C. R.; Farenzena, L. S.; Collado, V. M.; da Silveira, E. F.; Wien, K.

    2005-06-01

    Secondary ion mass spectrometry is used to investigate ion emission from a frozen-gas mixture of CO2 and H2O (T = 80-90 K) bombarded by MeV nitrogen ions and by 252Cf fission fragments. The aim of the experiment is to detect organic molecules, produced in the highly excited material around the nuclear track, which appear as ions in the flux of sputtered particles. Part I of the present work [L.S. Farenzena, V.M. Collado, C.R Ponciano, E.F. da Silveira, K. Wien. Int. J. Mass Spectrom. 243 (2005) 85-93] described the method and presented the time-of-flight mass spectra; a list of the CO2 specific and H2O specific reaction products was provided. In Part II, the peaks of the TOF mass spectra are analyzed. Projectile-ice direct coulomb interaction leads to the production in the track of the H+, C+, O+, O2+, CO+ and CO2+ primarily ions, which react in the highly energized nuclear track plasma mainly with CO2 and H2O or H2CO3. The positive molecular hybrid ions formed are identified as organic species like COH+, COOH+, CHn = 1-3+, Hn = 1,2COOH+ and cluster ions. Similarly, the negative primarily ions O- and OH- formed by electron capture produce negative hybrid ions such as (CO2)nOH-, the four ions (CO4Hm = 0-3)- and the corresponding cluster ions. By far, most of the molecular ions have been formed by one-step reactions; exceptions are eventually the CO4Hm- ions created by a reaction between CO3- and water molecules. An intense mass line corresponding to HCO3+ has been observed, but not the one due to formaldehyde ion. Weak signals of ionic ketene, hydrogen peroxide and carbonic acid were seen.

  19. Ecosystem CO2/H2O fluxes are explained by hydraulically limited gas exchange during tree mortality from spruce bark beetles

    Science.gov (United States)

    Frank, John M.; Massman, William J.; Ewers, Brent E.; Huckaby, Laurie S.; Negrón, José F.

    2014-06-01

    Disturbances are increasing globally due to anthropogenic changes in land use and climate. This study determines whether a disturbance that affects the physiology of individual trees can be used to predict the response of the ecosystem by weighing two competing hypothesis at annual time scales: (a) changes in ecosystem fluxes are proportional to observable patterns of mortality or (b) to explain ecosystem fluxes the physiology of dying trees must also be incorporated. We evaluate these hypotheses by analyzing 6 years of eddy covariance flux data collected throughout the progression of a spruce beetle (Dendroctonus rufipennis) epidemic in a Wyoming Engelmann spruce (Picea engelmannii)-subalpine fir (Abies lasiocarpa) forest and testing for changes in canopy conductance (gc), evapotranspiration (ET), and net ecosystem exchange (NEE) of CO2. We predict from these hypotheses that (a) gc, ET, and NEE all diminish (decrease in absolute magnitude) as trees die or (b) that (1) gc and ET decline as trees are attacked (hydraulic failure from beetle-associated blue-stain fungi) and (2) NEE diminishes both as trees are attacked (restricted gas exchange) and when they die. Ecosystem fluxes declined as the outbreak progressed and the epidemic was best described as two phases: (I) hydraulic failure caused restricted gc, ET (28 ± 4% decline, Bayesian posterior mean ± standard deviation), and gas exchange (NEE diminished 13 ± 6%) and (II) trees died (NEE diminished 51 ± 3% with minimal further change in ET to 36 ± 4%). These results support hypothesis b and suggest that model predictions of ecosystem fluxes following massive disturbances must be modified to account for changes in tree physiological controls and not simply observed mortality.

  20. Simulation of Canopy CO2/H2O Fluxes for a Rubber (Hevea Brasiliensis) Plantation in Central Cambodia: The Effect of the Regular Spacing of Planted Trees

    Energy Technology Data Exchange (ETDEWEB)

    Kumagai, Tomo' omi; Mudd, Ryan; Miyazawa, Yoshiyuki; Liu, Wen; Giambelluca, Thomas; Kobayashi, N.; Lim, Tiva Khan; Jomura, Mayuko; Matsumoto, Kazuho; Huang, Maoyi; Chen, Qi; Ziegler, Alan; Yin, Song

    2013-09-10

    We developed a soil-vegetation-atmosphere transfer (SVAT) model applicable to simulating CO2 and H2O fluxes from the canopies of rubber plantations, which are characterized by distinct canopy clumping produced by regular spacing of plantation trees. Rubber (Hevea brasiliensis Müll. Arg.) plantations, which are rapidly expanding into both climatically optimal and sub-optimal environments throughout mainland Southeast Asia, potentially change the partitioning of water, energy, and carbon at multiple scales, compared with traditional land covers it is replacing. Describing the biosphere-atmosphere exchange in rubber plantations via SVAT modeling is therefore essential to understanding the impacts on environmental processes. The regular spacing of plantation trees creates a peculiar canopy structure that is not well represented in most SVAT models, which generally assumes a non-uniform spacing of vegetation. Herein we develop a SVAT model applicable to rubber plantation and an evaluation method for its canopy structure, and examine how the peculiar canopy structure of rubber plantations affects canopy CO2 and H2O exchanges. Model results are compared with measurements collected at a field site in central Cambodia. Our findings suggest that it is crucial to account for intensive canopy clumping in order to reproduce observed rubber plantation fluxes. These results suggest a potentially optimal spacing of rubber trees to produce high productivity and water use efficiency.

  1. Structure of Coordination Polymer,[Zn (bipy) (H2O) 3SO4] · 2H2O (bipy = 4,4'-bipyridine)

    Institute of Scientific and Technical Information of China (English)

    马建方; 刘景福; 邢彦; 贾恒庆; 林永华

    2000-01-01

    The crystal of the title compound (C10H18N2O9SZn Mr= 407. 69) belongs to the hexagonal system, space group P65 with cell parameters: a= 11. 411(2), c=20. 908(4) A, V=2357.7(7)A 3, Z=6, Dc=1. 723g/cm3, F(000)=1260,μ(MoKα) =1. 743mm-1. The final R and wR factors are 0. 072 and 0. 178 respectively for 1335 observed reflections. In the structure, zinc ions are bridged by 4,4'-bipyridine to form infinite chains. The sheets containing parallel chains stack along a 65 screw axis to give a helical staircase motif. The helical structure is mainly controlled by the hydrogen bonds.

  2. Influence of foreign metal ions on crystal growth and morphology of brushite (CaHPO 4, 2H 2O) and its transformation to octacalcium phosphate and apatite

    Science.gov (United States)

    Lundager Madsen, Hans E.

    2008-05-01

    Brushite, forming tabular crystals, has been precipitated at 25 °C in the presence of each of 14 different di- and trivalent metal ions. The influence of these ions at micromolar concentrations on the solvent-mediated phase transformation of brushite to more basic calcium phosphates has been studied as well. The effect of additives on brushite crystallization was pH-dependent, which could be related to the presence or absence of amorphous precipitate. In the latter case the course of the crystallization process could be followed by recording pH as function of time. For half of the additives kinetic analysis was possible and showed that the crystal growth mechanism is surface nucleation. Edge free energy is lowered in the presence of an additive. Zn favoured aggregates, and the transition metals with the exceptions of Mn(II), Co(II) and Cu(II) favoured irregular growth. Zn inhibited lateral growth, as did Cd and Cr(III) at low and Cu(II) at high pH. Most of the ions have a marked effect on the transformation to octacalcium phosphate (OCP) and hydroxyapatite (HAP) as well. In both cases Cu(II) and Zn are strong inhibitors, whereas Pb(II) is a moderate promotor. Fe in both oxidation states, Co(II), Mn(II) and Sr are intermediate in effect on phase transformation. Inhibition may be caused by adsorbed foreign ions impeding growth of nuclei or by poisoning of the substrate for heterogeneous nucleation, i.e. brushite crystals. Promotion is explained by the formation of nuclei with suitable crystal structure, e.g. apatite/pyromorphite (Ca,Pb) 5OH(PO 4) 3 in the case of Pb.

  3. Ro-vibrational spectrum of H2O-Ne in the ν2 H2O bending region: A combined ab initio and experimental investigation

    Science.gov (United States)

    Liu, Xunchen; Hou, Dan; Thomas, Javix; Li, Hui; Xu, Yunjie

    2016-12-01

    High resolution ro-vibrational transitions of the H2O-Ne complex in the ν2 bending region of H2O at 6 μm have been measured using a rapid scan infrared spectrometer based on an external cavity quantum cascade laser and an astigmatic multipass optical cell. To aid the spectral assignment, a four-dimension potential energy surface of H2O-Ne which depends on the intramolecular bending coordinate of the H2O monomer and the three intermolecular vibrational coordinates has been constructed and the rovibrational transitions have been calculated. Three ortho and two para H2O-20Ne bands have been identified from the experimental spectra. Some weaker transitions belonging to H2O-22Ne have also been identified experimentally. Spectroscopic fits have been performed for both the experimental and theoretical transition frequencies using a simple pseudo-diatomic Hamiltonian including both Coriolis coupling and Fermi resonance terms. The experimental and theoretical spectroscopic constants thus obtained have been compared. Further improvements needed in the potential energy surface and the related spectral simulation have been discussed.

  4. Rhombohedral calcite precipitation from CO2-H2O-Ca(OH)2 slurry under supercritical and gas CO2 media

    CERN Document Server

    Montes-Hernandez, German; Geoffroy, Nicolas; Charlet, Laurent; Pironon, Jacques

    2008-01-01

    The formation of solid calcium carbonate (CaCO3) from aqueous solutions or slurries containing calcium and carbon dioxide (CO2) is a complex process of considerable importance in the ecological, geochemical and biological areas. Moreover, the demand for powdered CaCO3 has increased considerably recently in various fields of industry. The aim of this study was therefore to synthesize fine particles of calcite with controlled morphology by hydrothermal carbonation of calcium hydroxide at high CO2 pressure (initial PCO2=55 bar) and at moderate and high temperature (30 and 90 degrees C). The morphology of precipitated particles was identified by transmission electron microscopy (TEM/EDS) and scanning electron microscopy (SEM/EDS). In addition, an X-ray diffraction analysis was performed to investigate the carbonation efficiency and purity of the solid product. Carbonation of dispersed calcium hydroxide in the presence of supercritical (PT=90 bar, T=90 degrees C) or gaseous (PT=55 bar, T=30 degrees C) CO2 led to t...

  5. 2-μm Coherent DIAL for CO2, H2O and Wind Field Profiling in the Lower Atmosphere: Instrumentation and Results

    Directory of Open Access Journals (Sweden)

    Gibert Fabien

    2016-01-01

    Full Text Available We report on 2-μm coherent differential absorption lidar (CDIAL measurements of carbon dioxide (CO2, water vapour (H2O absorption and wind field profiling in the atmospheric boundary layer. The CDIAL uses a Tm:fiber pumped, single longitudinal mode Q-switched seeded Ho:YLF laser and a fibercoupled coherent detection. The laser operates at a pulse repetition frequency of 2 kHz and emits an output energy of 10 mJ with a pulse width of 40 ns (FWHM. Experimental horizontal and vertical range-resolved measurements were made in the atmospheric boundary layer and compared to colocated in-situ sensor data.

  6. PENGARUH KONSENTRASI SENG ASETAT DEHIDRAT (Zn(CH3COO)2.2H2O) TERHADAP SIFAT OPTIK DAN STRUKTUR KRISTAL ZnO

    OpenAIRE

    syamsuluri, sri

    2015-01-01

    Penelitian tentang pembuatan film tipis ZnO pada substrat kaca dengan perbedaan konsentrasi seng asetat dehidrat menggunakan metode sol-gel spin coating telah dilakukan. Seng asetat dehidrat, etanol dan dietanolamin digunakan sebagai prekursor, pelarut dan stabiliser. Struktur kristal dari film ZnO dianalisis dengan menggunakan XRD. Hasil uji XRD memperlihatkan bahwa film ZnO merupakan kristal dengan struktur wurtzite heksagonal. Morfologi permukaan dari film ZnO diamati dengan menggunakan sc...

  7. Isotopic evidence for the infiltration of mantle and metamorphic CO2-H2O fluids from below in faulted rocks from the San Andreas Fault System

    Energy Technology Data Exchange (ETDEWEB)

    Pili, E.; Kennedy, B.M.; Conrad, M.E.; Gratier, J.-P.

    2010-12-15

    To characterize the origin of the fluids involved in the San Andreas Fault (SAF) system, we carried out an isotope study of exhumed faulted rocks from deformation zones, vein fillings and their hosts and the fluid inclusions associated with these materials. Samples were collected from segments along the SAF system selected to provide a depth profile from upper to lower crust. In all, 75 samples from various structures and lithologies from 13 localities were analyzed for noble gas, carbon, and oxygen isotope compositions. Fluid inclusions exhibit helium isotope ratios ({sup 3}He/{sup 4}He) of 0.1-2.5 times the ratio in air, indicating that past fluids percolating through the SAF system contained mantle helium contributions of at least 35%, similar to what has been measured in present-day ground waters associated with the fault (Kennedy et al., 1997). Calcite is the predominant vein mineral and is a common accessory mineral in deformation zones. A systematic variation of C- and O-isotope compositions of carbonates from veins, deformation zones and their hosts suggests percolation by external fluids of similar compositions and origin with the amount of fluid infiltration increasing from host rocks to vein to deformation zones. The isotopic trend observed for carbonates in veins and deformation zones follows that shown by carbonates in host limestones, marbles, and other host rocks, increasing with increasing contribution of deep metamorphic crustal volatiles. At each crustal level, the composition of the infiltrating fluids is thus buffered by deeper metamorphic sources. A negative correlation between calcite {delta}{sup 13}C and fluid inclusion {sup 3}He/{sup 4}He is consistent with a mantle origin for a fraction of the infiltrating CO{sub 2}. Noble gas and stable isotope systematics show consistent evidence for the involvement of mantle-derived fluids combined with infiltration of deep metamorphic H{sub 2}O and CO{sub 2} in faulting, supporting the involvement of deep fluids percolating through and perhaps weakening the fault zone. There is no clear evidence for a significant contribution from meteoric water, except for overprinting related to late weathering.

  8. Synthesis and Structural Characterization of Adduct Cu2(phen)2·3(FCA)·(ClO4)·2H2O

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    A new dinuclear copper (II) complex containing 3-ferrocenyl-2-crotomic acid salt (FCA) and phen has been synthesized. Its structure was characterized by X-ray crystal analysis. The molecular is a pentametallic compound.

  9. EPR and optical investigation of VO(II) in Zn(C3H3O4)2(H2O)2 single crystals: An interstitial site

    Science.gov (United States)

    Natarajan, B.; Mithira, S.; Deepa, S.; Sambasivarao, P.

    2007-10-01

    EPR spectroscopic investigations on single crystals of diaquabis[malonato(1-)-κ2O,O‧] zinc(II) doped with VO(II) ion have been carried out at X-band frequencies and at 300 K. The single crystal, rotated along the three mutually orthogonally axes, has yielded spin-Hamiltonian parameters g and A as: gxx=1.980, gyy=1.972, gzz=1.937 and Axx=8.4, Ayy=6.1, Azz=18.1 mT, respectively. These spin-Hamiltonian parameters reflect a slight deviation from axial symmetry to rhombic, which is elucidated by the interstitial occupation of vanadyl ions. The isofrequency plots and powder EPR spectrum have been simulated. The percentage of metal-oxygen bond has been estimated. The optical absorption spectrum exhibits four bands at 257, 592, 720 and 764 nm suggesting a C4v symmetry. The admixture coefficients and bonding parameters have also been calculated by collaborating EPR data with optical data.

  10. Vibrational spectroscopic study of nickel(II) malonate, Ni(COO·CH 2·COO)·2H 2O and its aqueous solution

    Science.gov (United States)

    Bickley, R. I.; Edwards, H. G. M.; Knowles, A.; Gustar, R. E.; Mihara, D.; Rose, S. J.

    1993-07-01

    A vibrational spectroscopic study of nickel(II) malonate and its aqueous solution has been made. The vibrations characteristic of a malonato—nickel complex have been assigned and it is concluded that the species NiCH 2(COO) 2 exists in the solid state, with C2v symmetry and bidentate ligand-to-metal bonding. The Raman spectrum of a 0.01 M aqueous solution of nickel(II) malonate indicates that complete dissociation of the complex to the free malonate and nickel(II) hexaaquo ions occurs. Comparisons with other nickel(II) carboxylates have also been undertaken.

  11. Molecular Structure and Properties of a Novel Acylhydrazone (C14H14O6N4)·HCON(CH3)2.2H2O

    Institute of Scientific and Technical Information of China (English)

    CHEN Feng-ying; WU Wang-ting; LI Heng-xin; HE Shui-yang; WEN Zhen-yi; LI Jia-xing

    2012-01-01

    Abstract [N-(Propionic acid)] terephthalal acyl dihydrazone(H4L) was synthesized and characterized by element analysis,IR,1H NMR and MS.The theoretical studies on H4L were carried out at HF/6-31+G(d) and B3LYP/6-3 1+G(d) levels.The main decomposition stage of it was studied with IR track.The kinetic parameters[the apparent activation energy(Ea) and pre-exponential constant(A) of the first and second stages of decomposition reaction] were obtained by Kissinger and Ozawa's methods.Furthermore,the antimicrobial activity of H4L against wheat rust was investigated by sporc sprout method.

  12. Studies in the system MgO-SiO2-CO2-H2O(I): The activity-product constant of chrysotile

    Science.gov (United States)

    Hostetler, P.B.; Christ, C.L.

    1968-01-01

    Chrysotile dissolves congruently in water according to the reaction: Mg3Si2O6(OH)4c + 5H2Ol = 3Mgaq2+ + 6OHaq- + 2H4SiO4aq. Experimental determination of the activity-product constant of chrysotile, Kchr = [Mg2+]3[OH-]6[H4SiO4aq]2, at 90??C, yields the value of Kchr = 10-49.2 ?? 100.5. A synthetic sample and a natural sample from New Idria, California, were used in the determination. Values of Kchr were calculated for temperatures ranging from 0??C to 200??C, using the thermochemical data of King et al. (1967) for chrysotile and antigorite, various solubility data for silica, and ionic partial molal heat capacities estimated by the method of criss and Cobble (1964a). Kchr is 10-54.1 at 0??C, rises to a maximum value of 10-48.5 at approximately 135??C, and is 10-49.1 at 200??C (all values for the three-phase system, chrysotile plus solution plus vapor). The calculated 90??C value is 10-49.1, in excellent agreement with the experimental value; for 25??C, the calculated value is 10-50.8. ?? 1968.

  13. Fundamental study of CO2-H2O-mineral interactions for carbon sequestration, with emphasis on the nature of the supercritical fluid-mineral interface.

    Energy Technology Data Exchange (ETDEWEB)

    Bryan, Charles R.; Dewers, Thomas A.; Heath, Jason E.; Wang, Yifeng; Matteo, Edward N.; Meserole, Stephen P.; Tallant, David Robert

    2013-09-01

    In the supercritical CO2-water-mineral systems relevant to subsurface CO2 sequestration, interfacial processes at the supercritical fluid-mineral interface will strongly affect core- and reservoir-scale hydrologic properties. Experimental and theoretical studies have shown that water films will form on mineral surfaces in supercritical CO2, but will be thinner than those that form in vadose zone environments at any given matric potential. The theoretical model presented here allows assessment of water saturation as a function of matric potential, a critical step for evaluating relative permeabilities the CO2 sequestration environment. The experimental water adsorption studies, using Quartz Crystal Microbalance and Fourier Transform Infrared Spectroscopy methods, confirm the major conclusions of the adsorption/condensation model. Additional data provided by the FTIR study is that CO2 intercalation into clays, if it occurs, does not involve carbonate or bicarbonate formation, or significant restriction of CO2 mobility. We have shown that the water film that forms in supercritical CO2 is reactive with common rock-forming minerals, including albite, orthoclase, labradorite, and muscovite. The experimental data indicate that reactivity is a function of water film thickness; at an activity of water of 0.9, the greatest extent of reaction in scCO2 occurred in areas (step edges, surface pits) where capillary condensation thickened the water films. This suggests that dissolution/precipitation reactions may occur preferentially in small pores and pore throats, where it may have a disproportionately large effect on rock hydrologic properties. Finally, a theoretical model is presented here that describes the formation and movement of CO2 ganglia in porous media, allowing assessment of the effect of pore size and structural heterogeneity on capillary trapping efficiency. The model results also suggest possible engineering approaches for optimizing trapping capacity and for monitoring ganglion formation in the subsurface.

  14. Dissolution of aragonite-strontianite solid solutions in nonstoichiometric Sr (HCO3)2-Ca (HCO3)2-CO2-H2O solutions

    Science.gov (United States)

    Plummer, L.N.; Busenberg, E.; Glynn, P.D.; Blum, A.E.

    1992-01-01

    Synthetic strontianite-aragonite solid-solution minerals were dissolved in CO2-saturated non-stoichiometric solutions of Sr(HCO3)2 and Ca(HCO3)2 at 25??C. The results show that none of the dissolution reactions reach thermodynamic equilibrium. Congruent dissolution in Ca(HCO3)2 solutions either attains or closely approaches stoichiometric saturation with respect to the dissolving solid. In Sr(HCO3)2 solutions the reactions usually become incongruent, precipitating a Sr-rich phase before reaching stoichiometric saturation. Dissolution of mechanical mixtures of solids approaches stoichiometric saturation with respect to the least stable solid in the mixture. Surface uptake from subsaturated bulk solutions was observed in the initial minutes of dissolution. This surficial phase is 0-10 atomic layers thick in Sr(HCO3)2 solutions and 0-4 layers thick in Ca(HCO3)2 solutions, and subsequently dissolves and/or recrystallizes, usually within 6 min of reaction. The initial transient surface precipitation (recrystallization) process is followed by congruent dissolution of the original solid which proceeds to stoichiometric saturation, or until the precipitation of a more stable Sr-rich solid. The compositions of secondary precipitates do not correspond to thermodynamic equilibrium or stoichiometric saturation states. X-ray photoelectron spectroscopy (XPS) measurements indicate the formation of solid solutions on surfaces of aragonite and strontianite single crystals immersed in Sr(HCO3)2 and Ca(HCO3)2 solutions, respectively. In Sr(HCO3)2 solutions, the XPS signal from the outer ~ 60 A?? on aragonite indicates a composition of 16 mol% SrCO3 after only 2 min of contact, and 14-18 mol% SrCO3 after 3 weeks of contact. The strontianite surface averages approximately 22 mol% CaCO3 after 2 min of contact with Ca(HCO3)2 solution, and is 34-39 mol% CaCO3 after 3 weeks of contact. XPS analysis suggests the surface composition is zoned with somewhat greater enrichment in the outer ~25 A?? (as much as 26 mol% SrCO3 on aragonite and 44 mol% CaCO3 on strontianite). The results indicate rapid formation of a solid-solution surface phase from subsaturated aqueous solutions. The surface phase continually adjusts in composition in response to changes in composition of the bulk fluid as net dissolution proceeds. Dissolution rates of the endmembers are greatly reduced in nonstoichiometric solutions relative to dissolution rates observed in stoichiometric solutions. All solids dissolve more slowly in solutions spiked with the least soluble component ((Sr(HCO3)2)) than in solutions spiked with the more soluble component (Ca(HCO3)2), an effect that becomes increasingly significant as stoichiometric saturation is approached. It is proposed that the formation of a non-stoichiometric surface reactive zone significantly decreases dissolution rates. ?? 1992.

  15. Testing the H2O2-H2O Hypothesis for Life on Mars with the TEGA Instrument on the Phoenix Lander

    Science.gov (United States)

    Schulze-Makuch, D.; Turse, Carol; Houtkooper, Joop M.; McKay, Christopher P.

    2008-04-01

    In the time since the Viking life-detection experiments were conducted on Mars, many missions have enhanced our knowledge about the environmental conditions on the Red Planet. However, the martian surface chemistry and the Viking lander results remain puzzling. Nonbiological explanations that favor a strong inorganic oxidant are currently favored (e.g., Mancinelli, 1989; Plumb et al., 1989; Quinn and Zent, 1999; Klein, 1999; Yen et al., 2000), but problems remain regarding the lifetime, source, and abundance of that oxidant to account for the Viking observations (Zent and McKay, 1994). Alternatively, a hypothesis that favors the biological origin of a strong oxidizer has recently been advanced (Houtkooper and Schulze-Makuch, 2007). Here, we report on laboratory experiments that simulate the experiments to be conducted by the Thermal and Evolved Gas Analyzer (TEGA) instrument of the Phoenix lander, which is to descend on Mars in May 2008. Our experiments provide a baseline for an unbiased test for chemical versus biological responses, which can be applied at the time the Phoenix lander transmits its first results from the martian surface.

  16. Reduction of Nitro Aromatic Compounds in Fe(0) -CO2-H2O Systems: Implications for Groundwater Remediation with Iron Metal

    Science.gov (United States)

    1995-07-01

    second only to organochlorine functional groups. NACs are common environmental contaminants because of their use as munitions, insecticides, herbicides ...contaminants, as is the case with the nitro-PAHs and nitrophenols found in atmospheric waters. 11.12 Among the processes contributing to the environmental fate...substituted nitrobenzenes and nitrophenols to mineral surfaces. Environ. Sei. Technol. 1993, 27, 316-326. (57) Palmer, C. D.; Cherry, J. A

  17. H2O2, H2O and HDO thermal mapping on Mars using TEXES/IRTF and EXES/SOFIA

    Science.gov (United States)

    Encrenaz, T.; Greathouse, T.; Richter, M.; Lacy, J.; Fouchet, T.; Bézard, B.; Lefèvre, F.; Montmessin, F.; Atreya, S.

    2014-04-01

    Ever since the Viking era, hydrogen peroxide has been suggested as a possible oxidizer of the Mars surface [1]. H2O2 was first detected in the submillimeter range [2], then regularly monitored, simultaneously with HDO, using high-resolution imaging spectroscopy at 8 μm with TEXES at IRTF [3]. Comparison with the Global Climate Models (GCM) shows that the observations favor the simulations taking into account heterogeneous chemistry [4]. New observations have been performed on H2O2 and HDO with TEXES at IRTF in February 2014, and on H2O and HDO with EXES on SOFIA in April 2014. The latter dataset, obtained near summer solstice, will be used to build a map of D/H on Mars.

  18. An Efficient and Chemoselective Deprotection of tert-Butyldimethylsilyl Protected Alcohols Using SnCl2·2H2O as Catalyst

    Institute of Scientific and Technical Information of China (English)

    Jun HUA; Zhi Yong JIANG; Yan Guang WANG

    2004-01-01

    An efficient and selective method for the deprotection of primary alcoholic tert-butylallow primary alcoholic TBS ethers to be desilylated chemoselectively in the presence of phenolic TBS ethers, secondary and tertiary alcolholic TBS ethers, and the extensively used TBDPS-,acetyl-, benzyloxycarbonyl-, p-toluenesulfonyl- and benzyl protective groups.

  19. Evidence for micro-biological induction of {101} montmartre twinning of gypsum (CaSO 4 ⋯ 2H 2O)

    Science.gov (United States)

    Cody, A. M.; Cody, R. D.

    1989-12-01

    Natural gypsum crystals twinned on d{101} have been found almost exclusively in deposits from saline lakes and secondary mine alterations. The presence of α-amylase, an enzyme excreted into soils and water by bacteria, fungi, algae, and plant roots, was found to induce d{101} twinning of gypsum crystals formed by diffusion in laboratory growth experiments. From this evidence, extensive deposits of d{101} twinned crystals such as those of the Paris Basin are proposed to form in the α-amylase concentrations that results from certain microbial blooms.

  20. Shock initiation and detonation study on high concentration H2O2/H2O solutions using in-situ magnetic gauges

    Energy Technology Data Exchange (ETDEWEB)

    Sheffield, Stephen A [Los Alamos National Laboratory; Dattelbaum, Dana M [Los Alamos National Laboratory; Stahl, David B [Los Alamos National Laboratory; Gibson, L Lee [Los Alamos National Laboratory; Bartram, Brian D [Los Alamos National Laboratory; Engelke, Ray [Los Alamos National Laboratory

    2010-01-01

    Concentrated hydrogen peroxide (H{sub 2}O{sub 2}) has been known to detonate for many years. However, because of its reactivity and the difficulty in handling and confining it, along with the large critical diameter, few studies providing basic information about the initiation and detonation properties have been published. We are conducting a study to understand and quantify the initiation and detonation properties of highly concentrated H{sub 2}O{sub 2} using a gas-driven two-stage gun to produce well defined shock inputs. Multiple magnetic gauges are used to make in-situ measurements of the growth of reaction and subsequent detonation in the liquid. These experiments are designed to be one-dimensional to eliminate any difficulties that might be encountered with large critical diameters. Because of the concern of the reactivity of the H{sub 2}O{sub 2} with the confining materials, a remote loading system has been developed. The gun is pressurized, then the cell is filled and the experiment shot within less than three minutes. Several experiments have been completed on {approx}98 wt % H{sub 2}O{sub 2}/H{sub 2}O mixtures; homogeneous shock initiation behavior has been observed in the experiments where reaction is observed. The initial shock pressurizes and heats the mixture. After an induction time, a thermal explosion type reaction produces an evolving reactive wave that strengthens and eventually overdrives the first wave producing a detonation. From these experiments, we have determined unreacted Hugoniot points, times-to-detonation points that indicate low sensitivity (an input of 13.5 GPa produces detonation in 1 {micro}s compared to 9.5 GPa for neat nitromethane), and detonation velocities of high concentration H{sub 2}O{sub 2}/H{sub 2}O solutions of over 6.6 km/s.

  1. Person-centred reflective practice.

    Science.gov (United States)

    Devenny, Bob; Duffy, Kathleen

    Person-centred health and person-centred care have gained prominence across the UK following the publication of reports on public inquiries exploring failings in care. Self-awareness and participation in reflective practice are recognised as vital to supporting the person-centred agenda. This article presents an education framework for reflective practice, developed and used in one NHS board in Scotland, and based on the tenets of the clinical pastoral education movement. Providing an insight into the usefulness of a spiritual component in the reflective process, the framework provides an opportunity for nurses and other healthcare professionals to examine the spiritual dimensions of patient encounters, their own values and beliefs, and the effect these may have on their practice.

  2. Construction of the Wigner Data Centre

    CERN Document Server

    2013-01-01

    A remote extension of the CERN data centre has recently been inaugurated. Hosted at the Wigner Research Centre for Physics in Hungary, it provides extra computing power required to cover CERN’s needs. This video presents the construction of the Wigner Data Centre from initial demolishing work through to its completion and details the major technical characteristics of the Data Centre.

  3. A dimer of bis(N-heterocyclic carbenerhodium(I centres spanned by a dibenzo-18-crown-6 bridge from synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Stephen B. Colbran

    2013-01-01

    Full Text Available The compound (μ-3,3′,3′′,3′′′-{[2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22,9,11,13,23,25-hexaene-11,12,24,25-tetrayl]tetrakis(methylene}tetrakis(1-methyl-1H-imidazol-2-ylbis[(η4-cycloocta-1,4-dienerhodium(I] bis(hexafluoridophosphate acetonitrile sesquisolvate dihydrate, [Rh2(C8H122(C40H42N8O6](PF62·1.5CH3CN·2H2O, crystallized from acetonitrile under an atmosphere of diethyl ether. In the crystal structure, the complex cation exhibits two square-planar RhI centres, each bound by a cyclooctadiene (COD ligand and by two adjacent imidazolylidene N-heterocyclic carbene (NHC donors from the same phenoxy ring of the {[dibenzo-18-crown-6-11,12,24,25-tetrayl]tetrakis(methylene}tetrakis(1-methyl-1H-imidazol-2-yl (L ligand. The dibenzo-crown ether bridge of L spans the Rh centres and forms hydrogen bonds with water molecules. One water molecule with half occupancy bridges adjacent macrocycles in the lattice. Another water with full occupancy forms weak hydrogen bonds to the crown ether O atoms and is, in turn, part hydrogen bonded by a lattice water with half occupancy. The latter water is within hydrogen-bonding distance of a fourth water also with partial occupancy. The result of these interactions is the formation of a layer in the ab plane. Two PF6− ions, one of which is twofold disordered, and one ordered and one twofold disordered (with 0.5 occupancy lattice acetonitrile molecules complete the crystal structure.

  4. Single quantum dot nanowire photodetectors

    NARCIS (Netherlands)

    Van Kouwen, M.P.; Van Weert, M.H.M.; Reimer, M.E.; Akopian, N.; Perinetti, U.; Algra, R.E.; Bakkers, E.P.A.M.; Kouwenhoven, L.P.; Zwiller, V.

    2010-01-01

    We report InP nanowire photodetectors with a single InAsP quantum dot as light absorbing element. With excitation above the InP band gap, the nanowire photodetectors are efficient (quantum efficiency of 4%). Under resonant excitation of the quantum dot, the photocurrent amplitude depends on the line

  5. LDE centres: sprint or marathon?

    NARCIS (Netherlands)

    Bonger, S.; Van Rein, E.

    2015-01-01

    The aim of the Strategic Leiden-Delft-Erasmus Alliance, established by the three universities in 2012, was to improve research and education and competitiveness. Projects are intended to develop from the ground up, which led to the establishment of eight joint centres in 2013. A quick look around re

  6. Complex dynamics in planar two-electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Schroeter, Sebastian Josef Arthur

    2013-06-25

    Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two

  7. The CCCB is a cultural centre, not a tourist centre

    Directory of Open Access Journals (Sweden)

    Elena Xirau

    2004-04-01

    Full Text Available Last February, Barcelona's Centre of Contemporary Culture (CCCB celebrated its first ten years in existence. During this time, this institution has looked to be a showcase to the most modern and innovative cultural expressions focused on reflecting on the concept of the city. In this interview, Josep Ramoneda offers his personal view, as the CCCB's director. He talks of how this cultural project was born, of how the concept of the institution took shape in the CCCB, of its relations with Barcelona's Strategic Plan, of how the project has evolved, of the architectural remodelling of the Casa de la Caritat building for its conversion into a cultural centre, of the relations with other institutions and its future.

  8. European Centre for Disease Prevention and Control.

    Science.gov (United States)

    Evans, Roger

    2014-11-04

    The European Centre for Disease Prevention and Control was set up in 2005 to strengthen Europe's defences against infectious diseases. The centre is an independent agency of the European Union and is based in Stockholm, Sweden.

  9. Laser-induced positive ion and neutral atom/molecule emissions from single-crystal CaHPO4 center dot 2H20: The role of electron-beam-induced defects

    Energy Technology Data Exchange (ETDEWEB)

    Dawes, Mary L.(Washington State University); Hess, Wayne P.(BATTELLE (PACIFIC NW LAB)); Kawaguchi, Yuji (VISITORS); Langford, S C.(Washington State University); Dickinson, J. Tom (Washington State University)

    1998-11-01

    We examine laser-induced ion and neutral emissions from single-crystal CaHPO4 center dot 2H2O (brushite), a wide-band-gap, hydrated inorganic single crystal, with 248-nm excimer laser radiation. Both laser-induced ion and neutral emissions are several orders magnitude higher following exposure to 2keV electrons at current densities of 200 uA/cm2 and doses of 1 C/cm2. In addition to intense Ca+ signals, electron-irradiated surfaces yield substantial CaO+, PO+, and P+ signals. As-grown and as-cleaved brushite show only weak neutral O2 and Ca emissions, whereas electron-irradiated surfaces yield enhanced O2, Ca, PO, PO2, and P emissions. Electron irradiation (i) significantly heats the sample, leading to thermal dehydration (CaHPO4 formation) and pyrolysis (Ca2P2O7 formation)and (ii) chemically reduces the surface via electron stimulated desorption. The thermal effects are accompanied by morphological changes, including recrystallization. Although complex, these changes lead to high defect densities, which are responsible for the dramatic enhancements in the observed laser desorption.

  10. Quantum dots: Rethinking the electronics

    Science.gov (United States)

    Bishnoi, Dimple

    2016-05-01

    In this paper, we demonstrate theoretically that the Quantum dots are quite interesting for the electronics industry. Semiconductor quantum dots (QDs) are nanometer-scale crystals, which have unique photo physical, quantum electrical properties, size-dependent optical properties, There small size means that electrons do not have to travel as far as with larger particles, thus electronic devices can operate faster. Cheaper than modern commercial solar cells while making use of a wider variety of photon energies, including "waste heat" from the sun's energy. Quantum dots can be used in tandem cells, which are multi junction photovoltaic cells or in the intermediate band setup. PbSe (lead selenide) is commonly used in quantum dot solar cells.

  11. Hydrophobin-Encapsulated Quantum Dots.

    Science.gov (United States)

    Taniguchi, Shohei; Sandiford, Lydia; Cooper, Maggie; Rosca, Elena V; Ahmad Khanbeigi, Raha; Fairclough, Simon M; Thanou, Maya; Dailey, Lea Ann; Wohlleben, Wendel; von Vacano, Bernhard; de Rosales, Rafael T M; Dobson, Peter J; Owen, Dylan M; Green, Mark

    2016-02-01

    The phase transfer of quantum dots to water is an important aspect of preparing nanomaterials that are suitable for biological applications, and although numerous reports describe ligand exchange, very few describe efficient ligand encapsulation techniques. In this report, we not only report a new method of phase transferring quantum dots (QDs) using an amphiphilic protein (hydrophobin) but also describe the advantages of using a biological molecule with available functional groups and their use in imaging cancer cells in vivo and other imaging applications.

  12. Quantum Dots in Cell Biology

    OpenAIRE

    Barroso, Margarida M.

    2011-01-01

    Quantum dots are semiconductor nanocrystals that have broad excitation spectra, narrow emission spectra, tunable emission peaks, long fluorescence lifetimes, negligible photobleaching, and ability to be conjugated to proteins, making them excellent probes for bioimaging applications. Here the author reviews the advantages and disadvantages of using quantum dots in bioimaging applications, such as single-particle tracking and fluorescence resonance energy transfer, to study receptor-mediated t...

  13. Quantum dots in cell biology.

    Science.gov (United States)

    Barroso, Margarida M

    2011-03-01

    Quantum dots are semiconductor nanocrystals that have broad excitation spectra, narrow emission spectra, tunable emission peaks, long fluorescence lifetimes, negligible photobleaching, and ability to be conjugated to proteins, making them excellent probes for bioimaging applications. Here the author reviews the advantages and disadvantages of using quantum dots in bioimaging applications, such as single-particle tracking and fluorescence resonance energy transfer, to study receptor-mediated transport.

  14. Fuzzy dot ideals and fuzzy dot H-ideals of BCH-algebras

    Institute of Scientific and Technical Information of China (English)

    PENG Jia-yin

    2008-01-01

    The notions of fuzzy dot ideals and fuzzy dot H-ideals in BCH-algebras are intro duced,several appropriate examples are provided,and their some properties are investigated.The relations among fuzzy ideal,fuzzy H-ideal,fuzzy dot ideal and fuzzy dot H-ideals in BCH algebras are discussed,several equivalent depictions of fuzzy dot ideal are obtained. How to deal with the homomorphic image and inverse image of fuzzy dot ideals (fuzzy dot H-ideals) are studied. The relations between a fuzzy dot ideal (fuzzy dot H-ideal) in BCH-algebras and a fuzzy dot ideal (fuzzy dot H-ideal) in the product algebra of BCH-algebras are given.

  15. Scheduling participants of Assessment Centres

    DEFF Research Database (Denmark)

    Lysgaard, Jens; Løber, Janni

      Assessment Centres are used as a tool for psychologists and coaches to observe a number of dimensions in a person's behaviour and test his/her potential within a number of chosen focus areas. This is done in an intense course, with a number of different exercises which expose each participant......'s ability level in the chosen focus areas. The participants are observed by assessors with the purpose of gathering material for reaching a conclusion on each participant's personal profile. We consider the particular case that arises at the company Human Equity (www.humanequity.dk), where Assessment...

  16. InAs/GaAs submonolayer quantum dot superluminescent diode emitting around 970 nm

    Institute of Scientific and Technical Information of China (English)

    Li Xin-Kun; Liang De-Chun; Jin Peng; An Qi; Wei Heng; Wu Jian; Wang Zhan-Guo

    2012-01-01

    According to the InAs/GaAs submonolayer quantum dot active region,we demonstrate a bent-waveguide superlnminescent diode emitting at a wavelength of around 970 nm.At a pulsed injection current of 0.5 A,the device exhibits an output power of 24 mW and an emission spectrum centred at 971 nm with a full width at half maximum of 16 nm.

  17. Single to quadruple quantum dots with tunable tunnel couplings

    Energy Technology Data Exchange (ETDEWEB)

    Takakura, T.; Noiri, A.; Obata, T.; Yoneda, J.; Yoshida, K. [Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); Otsuka, T.; Tarucha, S. [Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656 (Japan); RIKEN, Center for Emergent Matter Science, 3-1 Wako-shi, Saitama 351-0198 (Japan)

    2014-03-17

    We prepare a gate-defined quadruple quantum dot to study the gate-tunability of single to quadruple quantum dots with finite inter-dot tunnel couplings. The measured charging energies of various double dots suggest that the dot size is governed by the gate geometry. For the triple and quadruple dots, we study the gate-tunable inter-dot tunnel couplings. For the triple dot, we find that the effective tunnel coupling between side dots significantly depends on the alignment of the center dot potential. These results imply that the present quadruple dot has a gate performance relevant for implementing spin-based four-qubits with controllable exchange couplings.

  18. Neighbourhood Centres – Organisation, Management and Finance

    DEFF Research Database (Denmark)

    Larsen, Jacob Norvig

    public subsidy. Some of the centres have high number of users on a daily basis, whereas others are only rarely used. It is explored how organisation, management and financial set-up differs among the centres. Quantitative data on financial issues and annual accounts of fifteen centres were analysed......From the late 1990s neighbourhood centres were brought to the fore of public urban regen-eration policy, because they were seen as a means to accelerate the formation of social capital in deprived urban neighbourhoods. A number of such local community centres were established with substantial...... to identify different financial models and analyse economic sustainability. As regards organisational and management models data were collected through documentary sources and by means of personal interviews and field visits to ten centres. Even within the analysed limited population of centres economic...

  19. Engineering colloidal quantum dot solids within and beyond the mobility-invariant regime

    KAUST Repository

    Zhitomirsky, David

    2014-05-06

    © 2014 Macmillan Publishers Limited. Colloidal quantum dots are attractive materials for efficient, low-cost and facile implementation of solution-processed optoelectronic devices. Despite impressive mobilities (1-30 cm2V-1 s-1) reported for new classes of quantum dot solids, it is-surprisingly-the much lower-mobility (10-3-10-2 cm2V-1 s-1) solids that have produced the best photovoltaic performance. Here we show that it is not mobility, but instead the average spacing among recombination centres that governs the diffusion length of charges in today\\'s quantum dot solids. In this regime, colloidal quantum dot films do not benefit from further improvements in charge carrier mobility. We develop a device model that accurately predicts the thickness dependence and diffusion length dependence of devices. Direct diffusion length measurements suggest the solid-state ligand exchange procedure as a potential origin of the detrimental recombination centres. We then present a novel avenue for in-solution passivation with tightly bound chlorothiols that retain passivation from solution to film, achieving an 8.5% power conversion efficiency.

  20. Perceptual centres in speech - an acoustic analysis

    Science.gov (United States)

    Scott, Sophie Kerttu

    Perceptual centres, or P-centres, represent the perceptual moments of occurrence of acoustic signals - the 'beat' of a sound. P-centres underlie the perception and production of rhythm in perceptually regular speech sequences. P-centres have been modelled both in speech and non speech (music) domains. The three aims of this thesis were toatest out current P-centre models to determine which best accounted for the experimental data bto identify a candidate parameter to map P-centres onto (a local approach) as opposed to the previous global models which rely upon the whole signal to determine the P-centre the final aim was to develop a model of P-centre location which could be applied to speech and non speech signals. The first aim was investigated by a series of experiments in which a) speech from different speakers was investigated to determine whether different models could account for variation between speakers b) whether rendering the amplitude time plot of a speech signal affects the P-centre of the signal c) whether increasing the amplitude at the offset of a speech signal alters P-centres in the production and perception of speech. The second aim was carried out by a) manipulating the rise time of different speech signals to determine whether the P-centre was affected, and whether the type of speech sound ramped affected the P-centre shift b) manipulating the rise time and decay time of a synthetic vowel to determine whether the onset alteration was had more affect on P-centre than the offset manipulation c) and whether the duration of a vowel affected the P-centre, if other attributes (amplitude, spectral contents) were held constant. The third aim - modelling P-centres - was based on these results. The Frequency dependent Amplitude Increase Model of P-centre location (FAIM) was developed using a modelling protocol, the APU GammaTone Filterbank and the speech from different speakers. The P-centres of the stimuli corpus were highly predicted by attributes of

  1. The new AMS control centre

    CERN Multimedia

    Anaïs Schaeffer

    2011-01-01

    Construction work for the future AMS control room began in November 2010 and should be finished this June. The new building, which will have been completed in record time thanks to the professionalism of the project team, will soon be ready to receive the initial data from the AMS experiment.     Luigi Scibile and Michael Poehler, from the GS department, at the AMS control centre construction site.   The Alpha Magnetic Spectrometer (AMS) is due to wing its way towards the International Space Station (ISS) on board the shuttle Discovery in April. Mainly intended for research on antimatter and dark matter, the data collected by AMS will be sent to Houston in the United States and then directly to CERN’s new Building 946. Construction work for the AMS control centre building on the Route Gentner at CERN’s Prévessin site started in November 2010 and must be completed in time to receive the first data from the spectrometer in June. “It normall...

  2. Thermodynamics Analysis of Cesium Adsorption on Na2Ti2O3SiO4 · 2H2O%钛硅酸钠( Na2Ti2O3SiO4·2H2O)对Cs的吸附热力学分析

    Institute of Scientific and Technical Information of China (English)

    王保柱; 张东; 石正坤; 吴涛

    2012-01-01

    钛硅酸钠(Crystalline Sillicotitanate,CST)对铯(Cs)的吸附热力学分析是研究钛硅酸钠吸附铯机理的重要途径之一.本工作通过研究不同温度下CST与不同浓度CsNO3溶液反应,测定反应前后Cs+的浓度变化,得到了一系列参数.结果显示,不同的反应温度对应不同的饱和吸附量,当温度为298.15、313.15和328.15 K时,饱和吸附量分别为212.8、217.4和232.6 mg/g.分别用Langmuir方程和Freundlich方程对实验数据进行拟合,结果表明,此吸附过程更符合Langmuir等温吸附.在不考虑温度对吸附焓和吸附熵影响的前提下,计算得到吸附焓△H=21.28 kJ/mol,△S=89.18 J/K/mol以及△G<0.以上结果表明,CST对Cs的吸附过程是一个自发进行、既有物理吸附又有化学吸附的吸热反应.%Thermodynamical analysis of cesium adsorption on CST is considered to be one of the important approaches in studying the adsorption mechanism of cesium on CST. A series of parameters were obtained by measuring the change of the Cs+ ion concentration before and after the sorption. The CST sorption experiments were conducted with the CsNO3 solution at different concentrations and temperatures. The saturation adsorption was found to be 212.8, 217.4 and 232.6 mg/g at 298. 15, 313. 15 and 328. 15 K, respectively. The experimental data were fitted with the Langmuir model or the Freundlich model. The results showed that the Langmuir isotherm better fits this adsorption process. With the assumption that the adsorption enthalpy and adsorption entropy are independent of the temperature, theadsorption enthalpy and entropy were calculated to be 21. 28 kJ/mol and 89. 18 J ? K-1 ? Mol-1 , respectively, with a negative adsorption free energy. The results indicated that the adsorption of cesium on CST is a spontaneous and endothermic process, with both physical and chemical adsorptions involved.

  3. Optically active quantum dots

    Science.gov (United States)

    Gerard, Valerie; Govan, Joseph; Loudon, Alexander; Baranov, Alexander V.; Fedorov, Anatoly V.; Gun'ko, Yurii K.

    2015-10-01

    The main goal of our research is to develop new types of technologically important optically active quantum dot (QD) based materials, study their properties and explore their biological applications. For the first time chiral II-VI QDs have been prepared by us using microwave induced heating with the racemic (Rac), D- and L-enantiomeric forms of penicillamine as stabilisers. Circular dichroism (CD) studies of these QDs have shown that D- and L-penicillamine stabilised particles produced mirror image CD spectra, while the particles prepared with a Rac mixture showed only a weak signal. It was also demonstrated that these QDs show very broad emission bands between 400 and 700 nm due to defects or trap states on the surfaces of the nanocrystals. These QDs have demonstrated highly specific chiral recognition of various biological species including aminoacids. The utilisation of chiral stabilisers also allowed the preparation of new water soluble white emitting CdS nano-tetrapods, which demonstrated circular dichroism in the band-edge region of the spectrum. Biological testing of chiral CdS nanotetrapods displayed a chiral bias for an uptake of the D- penicillamine stabilised nano-tetrapods by cancer cells. It is expected that this research will open new horizons in the chemistry of chiral nanomaterials and their application in nanobiotechnology, medicine and optical chemo- and bio-sensing.

  4. Fossil Dot Com

    DEFF Research Database (Denmark)

    2011-01-01

    technological examples from his background as director of the innovation centre at DONG Energy, Charles Nielsen will discuss the impact of upcoming changes to the backbone of industry: the energy supply. DONG Energy has an ambitious strategy of changing the energy supply from 15% to 85% renewable energy before...... 2040. Embodiment of the corporate strategy into designs including urban design, bio refineries, offshore wind, sun and electric vehicles will serve as a platform for describing design challenges of the future - A future where society at large becomes the most important stakeholder demanding sustenance....... Management gurus have taught us for the last 20 years that in the end we all are delivering products and services to end users. This may still hold true; however, we now need to learn that we all are nothing but subsidiary companies of the nature....

  5. Powering the Future Data Centre

    DEFF Research Database (Denmark)

    Zhang, Zhe

    2010-01-01

    . Considering the input impendence of fuel cell and super-cap, the small-signal stability of cascaded converter is analyzed. The system small-signal model is rebuilt and controllers for current loop and voltage loop are designed to obtain good transient performance. Through analysis and synthesis......The extended run Uninterruptible Power Supply system (UPSs) which powered by fuel cells and supercapcitors, is a promising solution for future data centre to obtain environmentfriendly energy efficient and cost effective. There are many challenges in power electronic interface circuits, because...... of the characteristics of these two power sources: long warm-up stage and low dynamics for fuel cell, and variable terminal voltage for supercapacitors. The motivation for this project was to find ways which can overcome those limitations to integrate fuel cells and supercapcitors to the system with high efficiency...

  6. Self-assembled quantum dots in a nanowire system for quantum photonics.

    Science.gov (United States)

    Heiss, M; Fontana, Y; Gustafsson, A; Wüst, G; Magen, C; O'Regan, D D; Luo, J W; Ketterer, B; Conesa-Boj, S; Kuhlmann, A V; Houel, J; Russo-Averchi, E; Morante, J R; Cantoni, M; Marzari, N; Arbiol, J; Zunger, A; Warburton, R J; Fontcuberta i Morral, A

    2013-05-01

    Quantum dots embedded within nanowires represent one of the most promising technologies for applications in quantum photonics. Whereas the top-down fabrication of such structures remains a technological challenge, their bottom-up fabrication through self-assembly is a potentially more powerful strategy. However, present approaches often yield quantum dots with large optical linewidths, making reproducibility of their physical properties difficult. We present a versatile quantum-dot-in-nanowire system that reproducibly self-assembles in core-shell GaAs/AlGaAs nanowires. The quantum dots form at the apex of a GaAs/AlGaAs interface, are highly stable, and can be positioned with nanometre precision relative to the nanowire centre. Unusually, their emission is blue-shifted relative to the lowest energy continuum states of the GaAs core. Large-scale electronic structure calculations show that the origin of the optical transitions lies in quantum confinement due to Al-rich barriers. By emitting in the red and self-assembling on silicon substrates, these quantum dots could therefore become building blocks for solid-state lighting devices and third-generation solar cells.

  7. Chiral Graphene Quantum Dots.

    Science.gov (United States)

    Suzuki, Nozomu; Wang, Yichun; Elvati, Paolo; Qu, Zhi-Bei; Kim, Kyoungwon; Jiang, Shuang; Baumeister, Elizabeth; Lee, Jaewook; Yeom, Bongjun; Bahng, Joong Hwan; Lee, Jaebeom; Violi, Angela; Kotov, Nicholas A

    2016-02-23

    Chiral nanostructures from metals and semiconductors attract wide interest as components for polarization-enabled optoelectronic devices. Similarly to other fields of nanotechnology, graphene-based materials can greatly enrich physical and chemical phenomena associated with optical and electronic properties of chiral nanostructures and facilitate their applications in biology as well as other areas. Here, we report that covalent attachment of l/d-cysteine moieties to the edges of graphene quantum dots (GQDs) leads to their helical buckling due to chiral interactions at the "crowded" edges. Circular dichroism (CD) spectra of the GQDs revealed bands at ca. 210-220 and 250-265 nm that changed their signs for different chirality of the cysteine edge ligands. The high-energy chiroptical peaks at 210-220 nm correspond to the hybridized molecular orbitals involving the chiral center of amino acids and atoms of graphene edges. Diverse experimental and modeling data, including density functional theory calculations of CD spectra with probabilistic distribution of GQD isomers, indicate that the band at 250-265 nm originates from the three-dimensional twisting of the graphene sheet and can be attributed to the chiral excitonic transitions. The positive and negative low-energy CD bands correspond to the left and right helicity of GQDs, respectively. Exposure of liver HepG2 cells to L/D-GQDs reveals their general biocompatibility and a noticeable difference in the toxicity of the stereoisomers. Molecular dynamics simulations demonstrated that d-GQDs have a stronger tendency to accumulate within the cellular membrane than L-GQDs. Emergence of nanoscale chirality in GQDs decorated with biomolecules is expected to be a general stereochemical phenomenon for flexible sheets of nanomaterials.

  8. Quantum-dot emitters in photonic nanostructures

    DEFF Research Database (Denmark)

    Hvam, Jørn Märcher; Stobbe, Søren; Lodahl, Peter

    2010-01-01

    The spontaneous emission from self-assembled semiconductor quantum dots is strongly influenced by the environment in which they are placed. This can be used to determine fundamental optical properties of the quantum dots as well as to manipulate and control the quantum-dot emission itself....

  9. Beer's law in semiconductor quantum dots

    CERN Document Server

    Adamashvili, G T

    2010-01-01

    The propagation of a coherent optical linear wave in an ensemble of semiconductor quantum dots is considered. It is shown that a distribution of transition dipole moments of the quantum dots changes significantly the polarization and Beer's absorption length of the ensemble of quantum dots. Explicit analytical expressions for these quantities are presented.

  10. Membrane analysis with amphiphilic carbon dots.

    Science.gov (United States)

    Nandi, Sukhendu; Malishev, Ravit; Parambath Kootery, Kaviya; Mirsky, Yelena; Kolusheva, Sofiya; Jelinek, Raz

    2014-09-14

    Newly-synthesized amphiphilic carbon dots were used for spectroscopic analysis and multicolour microscopic imaging of membranes and live cells. We show that Förster resonance energy transfer (FRET) occurred from the amphiphilic carbon dots to different membrane-associated fluorescence acceptors. The amphiphilic carbon dots enabled imaging of membrane disruption by the beta-amyloid peptide.

  11. Criteria of Categorizing Logistics and Distribution Centres

    OpenAIRE

    Darko Babić; Anđelko Šćukanec; Kristijan Rogic

    2011-01-01

    Logistics and distribution centres represent very significant infrastructure elements of the macro-logistic system. The creation of the logistics and distribution centres and their connection into a wide (global) network have resulted in the creation of conditions for an adequate distribution of labour and significant increase in the productivity of all the logistics elements and processes, noting that the logistics and distribution centres in this concept have a superregional significance. ...

  12. Smart work centres in rural areas

    DEFF Research Database (Denmark)

    Lorentzen, Anne Birte

    This paper discusses the establishment of telework centres as an element in local development strategies in rural areas, with a particular view to two new telework centres in region North Denmark. The paper argues that telework centres do not represent an easy solution to problems of local develo...... development and environmental sustainability, and further, that technology may not even be the most important feature needed to make them function as such....

  13. Activities of Radiation Protection Centre in 2000

    CERN Document Server

    Radiat. Prot. Cent. Vilnius

    2001-01-01

    Description of the activities of Radiation Protection Centre in 2000 is presented. Radiation Protection Centre is responsible for radiation protection issues. Currently there are six departments at Radiation Protection Centre: two in Vilnius - Department of Radiation Protection Supervision and Control and Department of Programs and Expertise, and four in the districts. Brief information on subject controlled by each departments is provided focusing on main achievements and events.

  14. Criteria of Categorizing Logistics and Distribution Centres

    Directory of Open Access Journals (Sweden)

    Darko Babić

    2011-07-01

    Full Text Available Logistics and distribution centres represent very significant infrastructure elements of the macro-logistic system. The creation of the logistics and distribution centres and their connection into a wide (global network have resulted in the creation of conditions for an adequate distribution of labour and significant increase in the productivity of all the logistics elements and processes, noting that the logistics and distribution centres in this concept have a superregional significance. This paper represents the summary (results of the research that was carried out on a large number of logistics and distribution centres with the aim of considering the complexity and the issues related to the logistics and distribution centres and the distribution network, their elements and action of the subsystems according to the following criteria: spatial, technical, technological, and organizational, with the aim of defining the categorisation model of the logistics and distribution centres. The analysis of the selected data collected during the research has resulted in defining of the categorisation model of the logistics and distribution centres which foresees six categories. Each of the foreseen categories has been defined according to the set model by the mentioned traffic, technical and technological, and organisational characteristics and the level of service. This is precisely where the application of the categorisation model of the logistics and distribution centres can be found, which will define the relevant categories of the centres applicable in the creation of effective distribution

  15. Nanoscale quantum-dot supercrystals

    Science.gov (United States)

    Baimuratov, Anvar S.; Turkov, Vadim K.; Rukhlenko, Ivan D.; Baranov, Alexander V.; Fedorov, Anatoly V.

    2013-09-01

    We develop a theory allowing one to calculate the energy spectra and wave functions of collective excitations in twoand three-dimensional quantum-dot supercrystals. We derive analytical expressions for the energy spectra of twodimensional supercrystals with different Bravias lattices, and use them to analyze the possibility of engineering the supercrystals' band structure. We demonstrate that the variation of the supercrystal's parameters (such as the symmetry of the periodic lattice and the properties of the quantum dots or their environment) enables an unprecedented control over its optical properties, thus paving a way towards the development of new nanophotonics materials.

  16. Spin storage in quantum dot ensembles and single quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Heiss, Dominik

    2009-10-15

    This thesis deals with the investigation of spin relaxation of electrons and holes in small ensembles of self-assembled quantum dots using optical techniques. Furthermore, a method to detect the spin orientation in a single quantum dot was developed in the framework of this thesis. A spin storage device was used to optically generate oriented electron spins in small frequency selected quantum dot ensembles using circularly polarized optical excitation. The spin orientation can be determined by the polarization of the time delayed electroluminescence signal generated by the device after a continuously variable storage time. The degree of spin polarized initialization was found to be limited to 0.6 at high magnetic fields, where anisotropic effects are compensated. The spin relaxation was directly measured as a function of magnetic field, lattice temperature and s-shell transition energy of the quantum dot by varying the spin storage time up to 30 ms. Very long spin lifetimes are obtained with a lower limit of T{sub 1}=20 ms at B=4 T and T=1 K. A strong magnetic field dependence T{sub 1}{proportional_to}B{sup -5} has been observed for low temperatures of T=1 K which weakens as the temperature is increased. In addition, the temperature dependence has been determined with T{sub 1}{proportional_to}T{sup -1}. The characteristic dependencies on magnetic field and temperature lead to the identification of the spin relaxation mechanism, which is governed by spin-orbit coupling and mediated by single phonon scattering. This finding is qualitatively supported by the energy dependent measurements. The investigations were extended to a modified device design that enabled studying the spin relaxation dynamics of heavy holes in self-assembled quantum dots. The measurements show a polarization memory effect for holes with up to 0.1 degree of polarization. Furthermore, investigations of the time dynamics of the hole spin relaxation reveal surprisingly long lifetimes T{sub 1}{sup h

  17. Laparoscopic adrenalectomy: Single centre experience.

    LENUS (Irish Health Repository)

    O'Farrell, N J

    2012-02-01

    BACKGROUND: Laparoscopic adrenalectomy is an attractive alternative to the traditional open approach in the surgical excision of an adrenal gland. It has replaced open adrenalectomy in our institution and we review our experience to date. METHODS: All cases of laparoscopic adrenalectomies in our hospital over eight years (from 2001 to May 2009) were retrospectively reviewed. Patient demographics, diagnosis, length of hospital stay, histology and all operative and post-operative details were evaluated. RESULTS: Fifty-five laparoscopic adrenalectomies (LA) were performed on 51 patients over eight years. The mean age was 48 years (Range 16-86 years) with the male: female ratio 1:2. Twenty-three cases had a right adrenalectomy, 24 had a left adrenalectomy and the remaining four patients had bilateral adrenalectomies. 91% were successfully completed laparoscopically with five converted to an open approach. Adenomas (functional and non functional) were the leading indication for LA, followed by phaeochromocytomas. Other indications for LA included Cushing\\'s disease, adrenal malignancies and rarer pathologies. There was one mortality from necrotising pancreatitis following a left adrenalectomy for severe Cushing\\'s disease, with subsequent death 10 days later. CONCLUSION: Laparoscopic adrenalectomy is effective for the treatment of adrenal tumours, fulfilling the criteria for the ideal minimally invasive procedure. It has replaced the traditional open approach in our centre and is a safe and effective alternative. However, in the case of severe Cushing\\'s disease, laparoscopic adrenalectomy has the potential for significant adverse outcomes and mortality.

  18. Polymer-coated quantum dots

    NARCIS (Netherlands)

    Tomczak, Nikodem; Liu, Rongrong; Vancso, Julius G.

    2013-01-01

    Quantum Dots (QDs) are semiconductor nanocrystals with distinct photophysical properties finding applications in biology, biosensing, and optoelectronics. Polymeric coatings of QDs are used primarily to provide long-term colloidal stability to QDs dispersed in solutions and also as a source of addit

  19. DOT strategies versus orbiter strategies

    NARCIS (Netherlands)

    Rutten, R.J.

    2001-01-01

    The Dutch Open Telescope is a high-resolution solar imager coming on-line at La Palma. The definition of the DOT science niche, strategies, and requirements resemble Solar Orbiter considerations and deliberations. I discuss the latter in the light of the former, and claim that multi-line observation

  20. Nuclear Spins in Quantum Dots

    NARCIS (Netherlands)

    Erlingsson, S.I.

    2003-01-01

    The main theme of this thesis is the hyperfine interaction between the many lattice nuclear spins and electron spins localized in GaAs quantum dots. This interaction is an intrinsic property of the material. Despite the fact that this interaction is rather weak, it can, as shown in this thesis, stro

  1. Luminescent Surface Quaternized Carbon Dots

    KAUST Repository

    Bourlinos, Athanasios B.

    2012-01-10

    Thermal oxidation of a salt precursor made from the acid base combination of tris(hydroxymethyl)aminomethane and betaine hydrochloride results in light-emitting surface quaternized carbon dots that are water-dispersible, display anion exchange properties, and exhibit uniform size/surface charge. © 2011 American Chemical Society.

  2. Danish Anaesthesia Allergy Centre - preliminary results

    DEFF Research Database (Denmark)

    Garvey, L H; Roed-Petersen, J; Menné, T

    2001-01-01

    BACKGROUND: Anaphylactoid reactions in anaesthesia are rare and should ideally be investigated in specialist centres. At Gentofte University Hospital, we established such a centre in 1998 as a joint venture between the Departments of Anaesthesiology and Dermatology. We present the methodology, di...

  3. Oil Trading Centre to Reopen in Shanghai

    Institute of Scientific and Technical Information of China (English)

    2004-01-01

    @@ Chinese oil companies will likely resume activities at the oil trading centre in Shanghai this year, a move to further liberalize the once tightly controlled oil market. The centre will trade forward contracts for refined oil products,including gasoline, diesel oil, kerosene and fuel oil, industrial sources said.

  4. The Press Research Centre, 1956-1976.

    Science.gov (United States)

    Press Research Centre, Krakow (Poland).

    In 1956, the Press Research Centre was established in Cracow, Poland by a group of journalists and publishers, for the purpose of instituting press research that would have practical applications. The aims of the Centre were to conduct studies on the history of the Polish press, the contemporary press, press readership, and editorial techniques.…

  5. The role of the sexual assault centre.

    LENUS (Irish Health Repository)

    Eogan, Maeve

    2013-02-01

    Sexual Assault Centres provide multidisciplinary care for men and women who have experienced sexual crime. These centres enable provision of medical, forensic, psychological support and follow-up care, even if patients chose not to report the incident to the police service. Sexual Support Centres need to provide a ring-fenced, forensically clean environment. They need to be appropriately staffed and available 24 hours a day, 7 days a week to allow prompt provision of medical and supportive care and collection of forensic evidence. Sexual Assault Centres work best within the context of a core agreed model of care, which includes defined multi-agency guidelines and care pathways, close links with forensic science and police services, and designated and sustainable funding arrangements. Additionally, Sexual Assault Centres also participate in patient, staff and community education and risk reduction. Furthermore, they contribute to the development, evaluation and implementation of national strategies on domestic, sexual and gender-based violence.

  6. Spin transport through quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Lima, A.T. da Cunha; Anda, Enrique V. [Pontificia Univ. Catolica do Rio de Janeiro (PUC-Rio), RJ (Brazil)

    2003-07-01

    Full text: We investigate the spin polarized transport properties of a nanoscopic device constituted by a quantum dot connected to two leads. The electrical current circulates with a spin polarization that is modulated via a gate potential that controls the intensity of the spin-orbit coupling, the Rashba effect. We study a polarized field-effect transistor when one of its parts is constituted by a small quantum dot, which energies are controlled by another gate potential operating inside the confined region. The high confinement and correlation suffered by the charges inside the dot gives rise to novel phenomena. We show that through the manipulation of the gate potential applied to the dot it is possible to control, in a very efficient way, the intensity and polarization of the current that goes along the system. Other crucial parameters to be varied in order to understand the behavior of this system are the intensity of the external applied electric and magnetic field. The system is represented by the Anderson Impurity Hamiltonian summed to a spin-orbit interaction, which describes the Rashba effect. To obtain the current of this out-of-equilibrium system we use the Keldysh formalism.The solution of the Green function are compatible with the Coulomb blockade regime. We show that under the effect of a external magnetic field, if the dot is small enough the device operates as a complete spin filter that can be controlled by the gate potential. The behavior of this device when it is injected into it a polarized current and modulated by the Rashba effect is as well studied. (author)

  7. Big Surveys, Big Data Centres

    Science.gov (United States)

    Schade, D.

    2016-06-01

    Well-designed astronomical surveys are powerful and have consistently been keystones of scientific progress. The Byurakan Surveys using a Schmidt telescope with an objective prism produced a list of about 3000 UV-excess Markarian galaxies but these objects have stimulated an enormous amount of further study and appear in over 16,000 publications. The CFHT Legacy Surveys used a wide-field imager to cover thousands of square degrees and those surveys are mentioned in over 1100 publications since 2002. Both ground and space-based astronomy have been increasing their investments in survey work. Survey instrumentation strives toward fair samples and large sky coverage and therefore strives to produce massive datasets. Thus we are faced with the "big data" problem in astronomy. Survey datasets require specialized approaches to data management. Big data places additional challenging requirements for data management. If the term "big data" is defined as data collections that are too large to move then there are profound implications for the infrastructure that supports big data science. The current model of data centres is obsolete. In the era of big data the central problem is how to create architectures that effectively manage the relationship between data collections, networks, processing capabilities, and software, given the science requirements of the projects that need to be executed. A stand alone data silo cannot support big data science. I'll describe the current efforts of the Canadian community to deal with this situation and our successes and failures. I'll talk about how we are planning in the next decade to try to create a workable and adaptable solution to support big data science.

  8. Carbon dots as antioxidants and prooxidants.

    Science.gov (United States)

    Christensen, Ingeborg Lie; Sun, Ya-Ping; Juzenas, Petras

    2011-10-01

    In this study we report the effect of classical CdSe/ZnS quantum dots and novel spherical carbon dots on generation of singlet oxygen and other reactive oxygen species (ROS) in aqueous solutions in vitro. Free radicals were initiated either chemically using 2,2'-azodiisobutyramidine dihydrochloride (AAPH) or by radiation with a blue light source emitting 390-470 nm (peak 420 nm). Two reagents, dihydrorhodamine 123 (Dhr123) and singlet oxygen sensor green (SOSG), were used as radical probes. Quantum dots and carbon dots inhibited oxidation of the radical probes under decomposition of AAPH. However, when subjected to the blue light both the quantum dots and carbon dots induced oxidation of Dhr123 to a greater extent than SOSG in water. Generation of singlet oxygen was remarkably enhanced in deuterium oxide solutions while oxidation of Dhr123 remained unchanged. For comparison, traditional photosensitizer protoporphyrin IX mainly induced oxidation of SOSG in water. In conclusion, upon external radiation carbon dots or quantum dots generate reactive oxygen species acting as prooxidants. Carbon dots or quantum dots also scavenge free radicals that are generated chemically by an azo compound. Such dual properties of these nanoparticles can be used for photodynamic and photocatalytic or antioxidant applications.

  9. Probing silicon quantum dots by single-dot techniques

    Science.gov (United States)

    Sychugov, Ilya; Valenta, Jan; Linnros, Jan

    2017-02-01

    Silicon nanocrystals represent an important class of non-toxic, heavy-metal free quantum dots, where the high natural abundance of silicon is an additional advantage. Successful development in mass-fabrication, starting from porous silicon to recent advances in chemical and plasma synthesis, opens up new possibilities for applications in optoelectronics, bio-imaging, photovoltaics, and sensitizing areas. In this review basic physical properties of silicon nanocrystals revealed by photoluminescence spectroscopy, lifetime, intensity trace and electrical measurements on individual nanoparticles are summarized. The fabrication methods developed for accessing single Si nanocrystals are also reviewed. It is concluded that silicon nanocrystals share many of the properties of direct bandgap nanocrystals exhibiting sharp emission lines at low temperatures, on/off blinking, spectral diffusion etc. An analysis of reported results is provided in comparison with theory and with direct bandgap material quantum dots. In addition, the role of passivation and inherent interface/matrix defects is discussed.

  10. Holistic design : learning from the Learning Centre

    Energy Technology Data Exchange (ETDEWEB)

    Simon, C. [Charles Simon Architect and Planner, Eden Mills, ON, (Canada); McKee, C. [Kitchener-Waterloo YMCA Outdoor Services, ON (Canada)

    2004-08-01

    The energy efficiency of several solar technologies currently in operation at the Kitchener-Waterloo YMCA's Environmental Learning Centre was evaluated. The off-grid earth-sheltered building dug into a south-facing slope features a sod roof, and protection from north winds by coniferous tree plantations. Passive solar strategies are evaluated, including average indoor temperatures and lighting requirements in both summer and winter. Also evaluated were the centre's ventilation systems, windows and passive heat recovery ventilators (HRVs), solar collectors, masonry heaters, and photovoltaic panels. The centre's composting toilets and use of the Living Machine{sup TM} were also discussed and details of the centre's building materials were provided. Ten straw-bale cabins are currently under construction at the centre, using passive solar strategies for heating, ventilation and cooling and combination propane fired/solar hot water heaters, straw bale building envelope and wood frame roof. Further suggestions for the centre's potential uses, and an outline of the centre's ongoing priorities were outlined. 4 refs.

  11. Mononuclear, trinuclear, and hetero-trinuclear supramolecular complexes containing a new tri-sulfonate ligand and cobalt(II)/copper(II)-(1, 10-phenanthroline)(2) building blocks

    NARCIS (Netherlands)

    Yu, Yunfang; Wei, Yongqin; Broer, Ria; Sa, Rongjian; Wu, Kechen

    2008-01-01

    Novel mononuclear, trinuclear, and hetero-trinuclear supermolecular complexes, [Co(phen)(2)(H2O)(HTST)] center dot 2H(2)O (1), [CO3(phen)(6) (H2O)(2)(TST)(2)]center dot 7H(2)O (2), and [CO2Cu(phen)(6)(H2O)(2)(TST)(2)]center dot 10H(2)O (3), have been synthesized by the reactions of a new tri-sulfona

  12. Near-infrared quantum dots for HER2 localization and imaging of cancer cells

    Directory of Open Access Journals (Sweden)

    Rizvi SB

    2014-03-01

    Full Text Available Sarwat B Rizvi,1 Sepideh Rouhi,1 Shohei Taniguchi,2 Shi Yu Yang,1 Mark Green,2 Mo Keshtgar,1,3 Alexander M Seifalian1,3 1UCL Centre for Nanotechnology and Regenerative Medicine, University College London, 2Department of Physics, King's College London, 3Royal Free London NHS Foundation Trust Hospital, London, UK Background: Quantum dots are fluorescent nanoparticles with unique photophysical properties that allow them to be used as diagnostic, therapeutic, and theranostic agents, particularly in medical and surgical oncology. Near-infrared-emitting quantum dots can be visualized in deep tissues because the biological window is transparent to these wavelengths. Their small sizes and free surface reactive groups that can be conjugated to biomolecules make them ideal probes for in vivo cancer localization, targeted chemotherapy, and image-guided cancer surgery. The human epidermal growth factor receptor 2 gene (HER2/neu is overexpressed in 25%–30% of breast cancers. The current methods of detection for HER2 status, including immunohistochemistry and fluorescence in situ hybridization, are used ex vivo and cannot be used in vivo. In this paper, we demonstrate the application of near-infrared-emitting quantum dots for HER2 localization in fixed and live cancer cells as a first step prior to their in vivo application. Methods: Near-infrared-emitting quantum dots were characterized and their in vitro toxicity was established using three cancer cell lines, ie, HepG2, SK-BR-3 (HER2-overexpressing, and MCF7 (HER2-underexpressing. Mouse antihuman anti-HER2 monoclonal antibody was conjugated to the near-infrared-emitting quantum dots. Results: In vitro toxicity studies showed biocompatibility of SK-BR-3 and MCF7 cell lines with near-infrared-emitting quantum dots at a concentration of 60 µg/mL after one hour and 24 hours of exposure. Near-infrared-emitting quantum dot antiHER2-antibody bioconjugates successfully localized HER2 receptors on SK-BR-3 cells

  13. Review of CERN Data Centre Infrastructure

    CERN Document Server

    Andrade, P; van Eldik, J; McCance, G; Panzer-Steindel, B; Coelho dos Santos, M; Traylen, S; Schwickerath, U

    2012-01-01

    The CERN Data Centre is reviewing strategies for optimizing the use of the existing infrastructure and expanding to a new data centre by studying how other large sites are being operated. Over the past six months, CERN has been investigating modern and widely-used tools and procedures used for virtualisation, clouds and fabric management in order to reduce operational effort, increase agility and support unattended remote data centres. This paper gives the details on the project’s motivations, current status and areas for future investigation.

  14. Modelling total energy costs of sports centres

    Energy Technology Data Exchange (ETDEWEB)

    Boussabaine, A.H.; Kirkham, R.J.; Grew, R.J. [Liverpool Univ., School of Architecture and Building Engineering, Liverpool (United Kingdom)

    1999-12-07

    Providing and maintaining safe and comfortable conditions in sport centres raises many issues, particularly cost. The paper gives an overview of the factors associated with sport centre servicing and attempts to highlight the governing factors associated with this, particularly energy costs. A total of 19 sport centres in the City of Liverpool in the UK are investigated, using data elicited from the Liverpool Leisure Services Directorate. The energy operating costs were analysed using statistical methods. Six models were developed to predict total energy costs. Testing and validation results showed a high level of model accuracy. The models would be of use to professionals involved in feasibility studies at the design stage. (Author)

  15. Potential of Natural Ventilation in Shopping Centres

    DEFF Research Database (Denmark)

    Diederichsen, Alice; Friis, Kristina; Brohus, Henrik;

    2008-01-01

    The indoor environmental quality (IEQ) is a fundamental requirement for a well performing shopping centre. This paper contains a pilot study of the potential of using hybrid ventilation (a combination of automatically controlled natural and mechanical ventilation - respectively NV and MV......) in shopping centres with focus on both the achieved IEQ and energy consumptions for air movement. By thermal building simulations it is found that there exists an interesting potential for hybrid ventilation of shopping centres, which can lead to great savings in the electrical energy consumptions...... for ventilation and cooling without compromising IEQ....

  16. New centre for intelligent mining systems

    Energy Technology Data Exchange (ETDEWEB)

    Gibson, W.

    2002-10-01

    A Centre for Intelligent Mining Systems has been opened by the University of Alberta's Computing Science Department, a collaborative effort by the University and Syncrude Canada Ltd. The objective of the new Centre is to apply technologies in the area of artificial intelligence and robotics to the problems of surface mining. The Centre has already attracted attention from other players within the industry and a long-term funding proposal by a consortium that includes Syncrude is in the works. Noranda Inc and Inco Inc have also shown interest.

  17. Planetary Radars Operating Centre PROC

    Science.gov (United States)

    Catallo, C.; Flamini, E.; Seu, R.; Alberti, G.

    2007-12-01

    Planetary exploration by means of radar systems, mainly using Ground Penetrating Radars (GPR) plays an important role in Italy. Numerous scientific international space programs are currently carried out jointly with ESA and NASA by Italian Space Agency, the scientific community and the industry. Three important experiments under Italian leadership ( designed and manufactured by the Italian industry), provided by ASI either as contribution to ESA programs either within a NASA/ASI joint venture framework, are now operating: MARSIS on-board Mars Express, SHARAD on-board Mars Reconnaissance Orbiter and CASSINI Radar on-board Cassini spacecraft. In order to support all the scientific communities, institutional customers and experiment teams operation three Italian dedicated operational centers have been realized, namely SHOC, (Sharad Operating Centre), MOC (Marsis Operating Center) and CASSINI PAD ( Processing Altimetry Data). Each center is dedicated to a single instrument management and control, data processing and distribution. Although they had been conceived to operate autonomously and independently one from each other, synergies and overlaps have been envisaged leading to the suggestion of a unified center, the Planetary Radar Processing Center (PROC). PROC is conceived in order to include the three operational centers, namely SHOC, MOC and CASSINI PAD, either from logistics point of view and from HW/SW capabilities point of view. The Planetary Radar Processing Center shall be conceived as the Italian support facility to the scientific community for on-going and future Italian planetary exploration programs. Therefore, scalability, easy use and management shall be the design drivers. The paper describes how PROC is designed and developed, to allow SHOC, MOC and CASSINI PAD to operate as before, and to offer improved functionalities to increase capabilities, mainly in terms of data exchange, comparison, interpretation and exploitation. Furthermore, in the frame of

  18. Dot-in-Well Quantum-Dot Infrared Photodetectors

    Science.gov (United States)

    Gunapala, Sarath; Bandara, Sumith; Ting, David; Hill, cory; Liu, John; Mumolo, Jason; Chang, Yia Chung

    2008-01-01

    Dot-in-well (DWELL) quantum-dot infrared photodetectors (QDIPs) [DWELL-QDIPs] are subjects of research as potentially superior alternatives to prior QDIPs. Heretofore, there has not existed a reliable method for fabricating quantum dots (QDs) having precise, repeatable dimensions. This lack has constituted an obstacle to the development of uniform, high-performance, wavelength-tailorable QDIPs and of focal-plane arrays (FPAs) of such QDIPs. However, techniques for fabricating quantum-well infrared photodetectors (QWIPs) having multiple-quantum- well (MQW) structures are now well established. In the present research on DWELL-QDIPs, the arts of fabrication of QDs and QWIPs are combined with a view toward overcoming the deficiencies of prior QDIPs. The longer-term goal is to develop focal-plane arrays of radiationhard, highly uniform arrays of QDIPs that would exhibit high performance at wavelengths from 8 to 15 m when operated at temperatures between 150 and 200 K. Increasing quantum efficiency is the key to the development of competitive QDIP-based FPAs. Quantum efficiency can be increased by increasing the density of QDs and by enhancing infrared absorption in QD-containing material. QDIPs demonstrated thus far have consisted, variously, of InAs islands on GaAs or InAs islands in InGaAs/GaAs wells. These QDIPs have exhibited low quantum efficiencies because the numbers of QD layers (and, hence, the areal densities of QDs) have been small typically five layers in each QDIP. The number of QD layers in such a device must be thus limited to prevent the aggregation of strain in the InAs/InGaAs/GaAs non-lattice- matched material system. The approach being followed in the DWELL-QDIP research is to embed In- GaAs QDs in GaAs/AlGaAs multi-quantum- well (MQW) structures (see figure). This material system can accommodate a large number of QD layers without excessive lattice-mismatch strain and the associated degradation of photodetection properties. Hence, this material

  19. Towards Human-Centred Design

    Science.gov (United States)

    Bannon, Liam J.

    The field of HCI has evolved and expanded dramatically since its origin in the early 1980’s. The HCI community embraces a large community of researchers and practitioners around the world, from a variety of disciplinary backgrounds in the human and social sciences, engineering and informatics, and more recently, the arts and design disciplines. This kaleidoscope of cultures and disciplines as seen at INTERACT Conferences provides a rich pool of resources for examining our field. Applications are increasingly exploring our full range of sensory modalities, and merging the digital and physical worlds. WiFi has opened up a huge design space for mobile applications. A focus on usability of products and services has been complemented by an emphasis on engagement, enjoyment and experience. With the advent of ubiquitous computing, and the emergence of “The Internet of Things”, new kinds of more open infrastructures make possible radically new kinds of applications. The sources of innovation have also broadened, to include human and social actors outside of the computing and design organizations. The question is to what extent is our mainstream thinking in the HCI field ready for the challenges of this Brave New World? Do the technological and social innovations that we see emerging require us to re-shape, or even, re-create, our field, or is it a case of a more gradual evolution and development of that which we already know? In this closing Keynote, I will provide a perspective on the evolution and development of the HCI field, looking backwards as well as forwards, in order to determine what are some of the changes of significance in the field. This “broad-brush” approach to what I term “ human-centred design” will be complemented by the examination of specific projects and applications, to help anchor some of the discussion. Areas such as user-centred design, participatory design, computer-supported cooperative work and learning, and interaction design, in

  20. Brightness-equalized quantum dots

    Science.gov (United States)

    Lim, Sung Jun; Zahid, Mohammad U.; Le, Phuong; Ma, Liang; Entenberg, David; Harney, Allison S.; Condeelis, John; Smith, Andrew M.

    2015-10-01

    As molecular labels for cells and tissues, fluorescent probes have shaped our understanding of biological structures and processes. However, their capacity for quantitative analysis is limited because photon emission rates from multicolour fluorophores are dissimilar, unstable and often unpredictable, which obscures correlations between measured fluorescence and molecular concentration. Here we introduce a new class of light-emitting quantum dots with tunable and equalized fluorescence brightness across a broad range of colours. The key feature is independent tunability of emission wavelength, extinction coefficient and quantum yield through distinct structural domains in the nanocrystal. Precise tuning eliminates a 100-fold red-to-green brightness mismatch of size-tuned quantum dots at the ensemble and single-particle levels, which substantially improves quantitative imaging accuracy in biological tissue. We anticipate that these materials engineering principles will vastly expand the optical engineering landscape of fluorescent probes, facilitate quantitative multicolour imaging in living tissue and improve colour tuning in light-emitting devices.

  1. Synthesis and applications of carbon dots

    OpenAIRE

    Nolan, Andrew Steven

    2015-01-01

    The use of non-invasive methods to visualise and monitor processes inside living organisms is vital in the understanding and diagnosis of disease. The work in this thesis details the synthesis and applications of a new imaging modality; carbon dots, whose inherent fluorescence and non-toxic nature makes them attractive alternatives to more traditional ‘quantum dots’. In this thesis, different methods of carbon dot synthesis were attempted in order to produce carbon dots of t...

  2. Colloidal quantum dots: synthesis, properties and applications

    Science.gov (United States)

    Brichkin, S. B.; Razumov, V. F.

    2016-12-01

    Key recent results obtained in studies of a new class of luminophores, colloidal quantum dots, are analyzed. Modern methods for the synthesis and post-synthetic treatment of colloidal quantum dots that make it possible to achieve record high quantum yield of luminescence and to modify their characteristics for specific applications are considered. Currently important avenues of research on colloidal quantum dots and the problems in and prospects for their practical applications in various fields are discussed. The bibliography includes 272 references.

  3. Occupational deprivation in an asylum centre:

    DEFF Research Database (Denmark)

    Morville, Anne-Le; Erlandsson, Lena-Karin

    2013-01-01

    explored the participants’ occupational history and its influence on their occupations in the asylum centre. A thematic analysis showed that the participants had been subjected to occupational disruption and deprivation by politically oppressive systems even before their flight. Their occupations...

  4. Symmetric centres of braided monoidal categories

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    This paper introduces the concept of‘symmetric centres' of braided monoidal categories. Let H be a Hopf algebra with bijective antipode over a field k. We address the symmetric centre of the Yetter-Drinfel'd module category HH(yD) and show that a left Yetter-Drinfel'd module M belongs to the symmetric centre of HH(yD) if and only if M is trivial. We also study the symmetric centres of categories of representations of quasitriangular Hopf algebras and give a sufficient and necessary condition for the braid of H(M) to induce the braid of (H(H)(A),(○)A,A,φ,l,r), or equivalently, the braid of (A#H(H),(○)A,A,φ,l,r), where A is a quantum commutative H-module algebra.

  5. Identity Theft: A Study in Contact Centres

    Science.gov (United States)

    Moir, Iain; Weir, George R. S.

    This paper explores the recent phenomenon of identity theft. In particular, it examines the contact centre environment as a mechanism for this to occur. Through a survey that was conducted amongst forty-five contact centre workers in the Glasgow area we determined that contact centres can and do provide a mechanism for identity theft. Specifically, we found a particularly high incidence of agents who had previously dealt with phone calls that they considered suspicious. Furthermore, there are agents within such environments who have previously been offered money in exchange for customers' details, or who know of fellow workers who received such offers. Lastly, we identify specific practices within contact centres that may contribute to the likelihood of identity theft.

  6. Social innovation for People-Centred Development

    DEFF Research Database (Denmark)

    Hulgård, Lars; P.K., Shajahan

    2013-01-01

    Social innovation is closely related to the people-centred development (PCD) framework of knowledge production. The discussion of PCD in this chapter particularly expands on the feature of empowerment and socio-political mobilization of people in social innovation......Social innovation is closely related to the people-centred development (PCD) framework of knowledge production. The discussion of PCD in this chapter particularly expands on the feature of empowerment and socio-political mobilization of people in social innovation...

  7. Thermoelectric energy harvesting with quantum dots.

    Science.gov (United States)

    Sothmann, Björn; Sánchez, Rafael; Jordan, Andrew N

    2015-01-21

    We review recent theoretical work on thermoelectric energy harvesting in multi-terminal quantum-dot setups. We first discuss several examples of nanoscale heat engines based on Coulomb-coupled conductors. In particular, we focus on quantum dots in the Coulomb-blockade regime, chaotic cavities and resonant tunneling through quantum dots and wells. We then turn toward quantum-dot heat engines that are driven by bosonic degrees of freedom such as phonons, magnons and microwave photons. These systems provide interesting connections to spin caloritronics and circuit quantum electrodynamics.

  8. Activation of silicon quantum dots for emission

    Institute of Scientific and Technical Information of China (English)

    Huang Wei-Qi; Miao Xin-Jian; Huang Zhong-Mei; Liu Shi-Rong; Qin Chao-Jian

    2012-01-01

    The emission of silicon quantum dots is weak when their surface is passivated well. Oxygen or nitrogen on the surface of silicon quantum dots can break the passivation to form localized electronic states in the band gap to generate active centers where stronger emission occurs.From this point of view,we can build up radiative matter for emission.Emissions of various wavelengths can be obtained by controlling the surface bonds of silicon quantum dots.Our experimental results demonstrate that annealing is important in the treatment of the activation,and stimulated emissions at about 600 and 700 nm take place on active silicon quantum dots.

  9. Synthetic Developments of Nontoxic Quantum Dots.

    Science.gov (United States)

    Das, Adita; Snee, Preston T

    2016-03-03

    Semiconductor nanocrystals, or quantum dots (QDs), are candidates for biological sensing, photovoltaics, and catalysis due to their unique photophysical properties. The most studied QDs are composed of heavy metals like cadmium and lead. However, this engenders concerns over heavy metal toxicity. To address this issue, numerous studies have explored the development of nontoxic (or more accurately less toxic) quantum dots. In this Review, we select three major classes of nontoxic quantum dots composed of carbon, silicon and Group I-III-VI elements and discuss the myriad of synthetic strategies and surface modification methods to synthesize quantum dots composed of these material systems.

  10. POLARON IN CYLINDRICAL AND SPHERICAL QUANTUM DOTS

    Directory of Open Access Journals (Sweden)

    L.C.Fai

    2004-01-01

    Full Text Available Polaron states in cylindrical and spherical quantum dots with parabolic confinement potentials are investigated applying the Feynman variational principle. It is observed that for both kinds of quantum dots the polaron energy and mass increase with the increase of Frohlich electron-phonon coupling constant and confinement frequency. In the case of a spherical quantum dot, the polaron energy for the strong coupling is found to be greater than that of a cylindrical quantum dot. The energy and mass are found to be monotonically increasing functions of the coupling constant and the confinement frequency.

  11. Random Feature Maps for Dot Product Kernels

    CERN Document Server

    Kar, Purushottam

    2012-01-01

    Approximating non-linear kernels using feature maps has gained a lot of interest in recent years due to applications in reducing training and testing times of SVM classifiers and other kernel based learning algorithms. We extend this line of work and present low distortion embeddings for dot product kernels into linear Euclidean spaces. We base our results on a classical result in harmonic analysis characterizing all dot product kernels and use it to define randomized feature maps into explicit low dimensional Euclidean spaces in which the native dot product provides an approximation to the dot product kernel with high confidence.

  12. Semiconductor quantum-dot lasers and amplifiers

    DEFF Research Database (Denmark)

    Hvam, Jørn Märcher; Borri, Paola; Ledentsov, N. N.

    2002-01-01

    -power surface emitting VCSELs. We investigated the ultrafast dynamics of quantum-dot semiconductor optical amplifiers. The dephasing time at room temperature of the ground-state transition in semiconductor quantum dots is around 250 fs in an unbiased amplifier, decreasing to below 50 fs when the amplifier...... is biased to positive net gain. We have further measured gain recovery times in quantum dot amplifiers that are significantly lower than in bulk and quantum-well semiconductor optical amplifiers. This is promising for future demonstration of quantum dot devices with high modulation bandwidth...

  13. Dissipative tunneling in structures with quantum dots and quantum molecules

    OpenAIRE

    Dahnovsky, Yu. I.; Krevchik, V. D.; Semenov, M. B.; Yamamoto, K.; Zhukovsky, V. Ch.; Aringazin, A. K.; Kudryashov, E. I.; Mayorov, V. G.

    2005-01-01

    The problem of tunneling control in systems "quantum dot - quantum well" (as well as "quantum dot - quantum dot" or quantum molecule) and "quantum dot - bulk contact" is studied as a quantum tunneling with dissipation process in the semiclassical (instanton) approximation. For these systems temperature and correlation between a quantum dot radius and a quantum well width (or another quantum dot radius) are considered to be control parameters. The condition for a single electron blockade is fo...

  14. The Imperial College Thermophysical Properties Data Centre

    Science.gov (United States)

    Angus, S.; Cole, W. A.; Craven, R.; de Reuck, K. M.; Trengove, R. D.; Wakeham, W. A.

    1986-07-01

    The IUPAC Thermodynamic Tables Project Centre in London has at its disposal considerable expertise on the production and utilization of high-accuracy equations of state which represent the thermodynamic properties of substances. For some years they have been content to propagate this information by the traditional method of book production, but the increasing use of the computer in industry for process design has shown that an additional method was needed. The setting up of the IUPAC Transport Properties Project Centre, also at Imperial College, whose products would also be in demand by industry, afforded the occasion for a new look at the problem. The solution has been to set up the Imperial College Thermophysical Properties Data Centre, which embraces the two IUPAC Project Centres, and for it to establish a link with the existing Physical Properties Data Service of the Institution of Chemical Engineers, thus providing for the dissemination of the available information without involving the Centres in problems such as those of marketing and advertising. This paper outlines the activities of the Centres and discusses the problems in bringing their products to the attention of industry in suitable form.

  15. Perspectives on recycling centres and future developments.

    Science.gov (United States)

    Engkvist, I-L; Eklund, J; Krook, J; Björkman, M; Sundin, E

    2016-11-01

    The overall aim of this paper is to draw combined, all-embracing conclusions based on a long-term multidisciplinary research programme on recycling centres in Sweden, focussing on working conditions, environment and system performance. A second aim is to give recommendations for their development of new and existing recycling centres and to discuss implications for the future design and organisation. Several opportunities for improvement of recycling centres were identified, such as design, layout, ease with which users could sort their waste, the work environment, conflicting needs and goals within the industry, and industrialisation. Combining all results from the research, which consisted of different disciplinary aspects, made it possible to analyse and elucidate their interrelations. Waste sorting quality was recognized as the most prominent improvement field in the recycling centre system. The research identified the importance of involving stakeholders with different perspectives when planning a recycling centre in order to get functionality and high performance. Practical proposals of how to plan and build recycling centres are given in a detailed checklist.

  16. Quantum Dot Spectrum Converters for Enhanced High Efficiency Photovoltaics Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This research proposes to enhance solar cell efficiency, radiation resistance and affordability. The Quantum Dot Spectrum Converter (QDSC) disperses quantum dots...

  17. Transmission of HIV in dialysis centre.

    Science.gov (United States)

    Velandia, M; Fridkin, S K; Cárdenas, V; Boshell, J; Ramirez, G; Bland, L; Iglesias, A; Jarvis, W

    1995-06-01

    In August, 1993, 13 dialysis patients at one dialysis centre in Colombia, South America, were found to be HIV positive, and this prompted an epidemiological investigation. We carried out a cohort study of all dialysis centre patients during January, 1992 to December, 1993 (epidemic period) to determine risk factors for HIV seroconversion. Haemodialysis and medical records were reviewed, dialysis centre staff and surviving patients were interviewed, and dialysis practices were observed. Stored sera from all dialysis centre patients were tested for HIV antibody. 12 (52%) of 23 patients tested positive for HIV antibody by enzyme immunoassay and western blot during the epidemic period. Of the 23 tested, 9 (39%) converted from HIV antibody negative to positive (seroconverters) and 10 (44%) remained HIV negative (seronegatives). The HIV seroconversion rate was higher among patients dialysed at the centre while a new patient, who was HIV seropositive, was dialysed there (90% vs 0%; p dialysis centre reprocessed access needles, dialysers, and bloodlines (60% vs 0%). While 2 of 9 HIV seroconverters had had sex with prostitutes, none had received unscreened blood products or had other HIV risk factors. No surgical or dental procedures were associated with HIV seroconversion. Dialysers were reprocessed separately with 5% formaldehyde and were labelled for use on the same patient. Access needles were reprocessed by soaking them in a common container with a low-level disinfectant, benzalkonium chloride; 4 pairs of needles were placed in one pan creating the potential for cross-contamination or use of one patient's needles on another patient. HIV transmission at the dialysis centre was confirmed. Improperly reprocessed patient-care equipment, most probably access needles, is the likely mechanism of transmission. This outbreak was discovered by accident and similar transmission may be occurring in many other countries where low-level disinfectants are used to sterilise critical

  18. Nitrogen-Doped Carbon Dots for "green" Quantum Dot Solar Cells.

    Science.gov (United States)

    Wang, Hao; Sun, Pengfei; Cong, Shan; Wu, Jiang; Gao, Lijun; Wang, Yun; Dai, Xiao; Yi, Qinghua; Zou, Guifu

    2016-12-01

    Considering the environment protection, "green" materials are increasingly explored for photovoltaics. Here, we developed a kind of quantum dots solar cell based on nitrogen-doped carbon dots. The nitrogen-doped carbon dots were prepared by direct pyrolysis of citric acid and ammonia. The nitrogen-doped carbon dots' excitonic absorption depends on the N-doping content in the carbon dots. The N-doping can be readily modified by the mass ratio of reactants. The constructed "green" nitrogen-doped carbon dots solar cell achieves the best power conversion efficiency of 0.79 % under AM 1.5 G one full sun illumination, which is the highest efficiency for carbon dot-based solar cells.

  19. Thick-shell nanocrystal quantum dots

    Science.gov (United States)

    Hollingsworth, Jennifer A.; Chen, Yongfen; Klimov, Victor I.; Htoon, Han; Vela, Javier

    2011-05-03

    Colloidal nanocrystal quantum dots comprising an inner core having an average diameter of at least 1.5 nm and an outer shell, where said outer shell comprises multiple monolayers, wherein at least 30% of the quantum dots have an on-time fraction of 0.80 or greater under continuous excitation conditions for a period of time of at least 10 minutes.

  20. Optically active quantum-dot molecules.

    Science.gov (United States)

    Shlykov, Alexander I; Baimuratov, Anvar S; Baranov, Alexander V; Fedorov, Anatoly V; Rukhlenko, Ivan D

    2017-02-20

    Chiral molecules made of coupled achiral semiconductor nanocrystals, also known as quantum dots, show great promise for photonic applications owing to their prospective uses as configurable building blocks for optically active structures, materials, and devices. Here we present a simple model of optically active quantum-dot molecules, in which each of the quantum dots is assigned a dipole moment associated with the fundamental interband transition between the size-quantized states of its confined charge carriers. This model is used to analytically calculate the rotatory strengths of optical transitions occurring upon the excitation of chiral dimers, trimers, and tetramers of general configurations. The rotatory strengths of such quantum-dot molecules are found to exceed the typical rotatory strengths of chiral molecules by five to six orders of magnitude. We also study how the optical activity of quantum-dot molecules shows up in their circular dichroism spectra when the energy gap between the molecular states is much smaller than the states' lifetime, and maximize the strengths of the circular dichroism peaks by optimizing orientations of the quantum dots in the molecules. Our analytical results provide clear design guidelines for quantum-dot molecules and can prove useful in engineering optically active quantum-dot supercrystals and photonic devices.

  1. Research on Self-Assembling Quantum Dots.

    Science.gov (United States)

    1995-10-30

    0K. in a second phase of this contract we turned our efforts to the fabrication and studies of self assembled quantum dots . We first demonstrated a...method for producing InAs-GasAs self assembled quantum dots (SAD) using MBE. (AN)

  2. Double Acceptor Interaction in Semimagnetic Quantum Dot

    Directory of Open Access Journals (Sweden)

    A. Merwyn Jasper D. Reuben

    2011-01-01

    Full Text Available The effect of geometry of the semimagnetic Quantum Dot on the Interaction energy of a double acceptor is computed in the effective mass approximation using the variational principle. A peak is observed at the lower dot sizes as a magnetic field is increased which is attributed to the reduction in confinement.

  3. Quantum Dots Coupled to a Superconductor

    DEFF Research Database (Denmark)

    Jellinggaard, Anders Robert

    are tuned electrostatically. This includes tuning the odd occupation of the dot through a quantum phase transition, where it forms a singlet with excitations in the superconductor. We detail the fabrication of these bottom gated devices, which additionally feature ancillary sensor dots connected...

  4. Detecting the chirality for coupled quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Cao Huijuan [Institute for Condensed Matter Physics, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510631 (China); Hu Lian [Institute for Condensed Matter Physics, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510631 (China)], E-mail: huliancaohj@yahoo.com

    2008-04-21

    We propose a scheme to detect the chirality for a system consisting of three coupled quantum dots. The chirality is found to be determined by the frequency of the transition between chiral states under the chiral symmetry broken perturbation. The results are important to construct quantum gates and to demonstrate chiral entangle states in the triangle spin dots.

  5. Optical anisotropy in vertically coupled quantum dots

    DEFF Research Database (Denmark)

    Yu, Ping; Langbein, Wolfgang Werner; Leosson, Kristjan;

    1999-01-01

    We have studied the polarization of surface and edge-emitted photoluminescence (PL) from structures with vertically coupled In0.5Ga0.5As/GaAs quantum dots (QD's) grown by molecular beam epitaxy. The PL polarization is found to be strongly dependent on the number of stacked layers. While single...... number due to increasing dot size....

  6. Optical studies of capped quantum dots

    NARCIS (Netherlands)

    Wuister, S.F.

    2005-01-01

    This thesis describes the synthesis and spectroscopy of CdSe and CdTe semiconductor quantum dots (QDs). The first chapter gives an introduction into the unique size dependent properties of semiconductor quantum dots. Highly luminescent QDs of CdSe and CdTe were prepared via a high temperature method

  7. Optical Properties of Semiconductor Quantum Dots

    NARCIS (Netherlands)

    Perinetti, U.

    2011-01-01

    This thesis presents different optical experiments performed on semiconductor quantum dots. These structures allow to confine a small number of electrons and holes to a tiny region of space, some nm across. The aim of this work was to study the basic properties of different types of quantum dots mad

  8. Scavenger hunt in the CERN Computing Centre

    CERN Multimedia

    CERN Bulletin

    2013-01-01

    Hidden among the racks of servers and disks in the CERN Computing Centre, you’ll find Hawaiian dancers, space aliens, gorillas… all LEGO® figurines! These characters were placed about the Centre for the arrival of Google’s Street View team for the world to discover.   PLEASE NOTE THAT THE COMPETITION IS OVER. ONLY FOR REFERENCE, HERE IS THE ORIGINAL ARTICLE. We’re pleased to announce our first global scavenger hunt! Spot three LEGO® figurines using Google’s Street View and you’ll be entered to win a gift of your choice from our CERN Gift Guide. A LEGO® figurine in the CERN Computing Centre, as seen on Google Street View. Here are the details: Find at least three LEGO® figurines hidden around the CERN Computing Centre using Google Street View.   Take screencaps of the figurines and e-mail the pictures to TreasureHunt-ComputingCentre@cern.ch. This email is no longer active.   The...

  9. Visits to Tier-1 Computing Centres

    CERN Multimedia

    Dario Barberis

    At the beginning of 2007 it became clear that an enhanced level of communication is needed between the ATLAS computing organisation and the Tier-1 centres. Most usual meetings are ATLAS-centric and cannot address the issues of each Tier-1; therefore we decided to organise a series of visits to the Tier-1 centres and focus on site issues. For us, ATLAS computing management, it is most useful to realize how each Tier-1 centre is organised, and its relation to the associated Tier-2s; indeed their presence at these visits is also very useful. We hope it is also useful for sites... at least, we are told so! The usual participation includes, from the ATLAS side: computing management, operations, data placement, resources, accounting and database deployment coordinators; and from the Tier-1 side: computer centre management, system managers, Grid infrastructure people, network, storage and database experts, local ATLAS liaison people and representatives of the associated Tier-2s. Visiting Tier-1 centres (1-4). ...

  10. Coherent control of quantum dots

    DEFF Research Database (Denmark)

    Johansen, Jeppe; Lodahl, Peter; Hvam, Jørn Märcher

    In recent years much effort has been devoted to the use of semiconductor quantum dotsystems as building blocks for solid-state-based quantum logic devices. One importantparameter for such devices is the coherence time, which determines the number ofpossible quantum operations. From earlier...... measurements the coherence time of the selfassembledquantum dots (QDs) has been reported to be limited by the spontaneousemission rate at cryogenic temperatures1.In this project we propose to alter the coherence time of QDs by taking advantage of arecent technique on modifying spontaneous emission rates...

  11. Biocompatible quantum dots for biological applications.

    Science.gov (United States)

    Rosenthal, Sandra J; Chang, Jerry C; Kovtun, Oleg; McBride, James R; Tomlinson, Ian D

    2011-01-28

    Semiconductor quantum dots are quickly becoming a critical diagnostic tool for discerning cellular function at the molecular level. Their high brightness, long-lasting, size-tunable, and narrow luminescence set them apart from conventional fluorescence dyes. Quantum dots are being developed for a variety of biologically oriented applications, including fluorescent assays for drug discovery, disease detection, single protein tracking, and intracellular reporting. This review introduces the science behind quantum dots and describes how they are made biologically compatible. Several applications are also included, illustrating strategies toward target specificity, and are followed by a discussion on the limitations of quantum dot approaches. The article is concluded with a look at the future direction of quantum dots.

  12. Quantum-dot supercrystals for future nanophotonics

    Science.gov (United States)

    Baimuratov, Anvar S.; Rukhlenko, Ivan D.; Turkov, Vadim K.; Baranov, Alexander V.; Fedorov, Anatoly V.

    2013-01-01

    The study of supercrystals made of periodically arranged semiconductor quantum dots is essential for the advancement of emerging nanophotonics technologies. By combining the strong spatial confinement of elementary excitations inside quantum dots and exceptional design flexibility, quantum-dot supercrystals provide broad opportunities for engineering desired optical responses and developing superior light manipulation techniques on the nanoscale. Here we suggest tailoring the energy spectrum and wave functions of the supercrystals' collective excitations through the variation of different structural and material parameters. In particular, by calculating the excitonic spectra of quantum dots assembled in two-dimensional Bravais lattices we demonstrate a wide variety of spectrum transformation scenarios upon alterations in the quantum dot arrangement. This feature offers unprecedented control over the supercrystal's electromagnetic properties and enables the development of new nanophotonics materials and devices.

  13. Effect of different uranium compounds on the properties of U-Pt-Y-Ba-O double-perovskite pinning centres in textured Y-Ba-Cu-O superconductor

    Energy Technology Data Exchange (ETDEWEB)

    Sawh, Ravi-Persad; Weinstein, Roy; Parks, Drew; Gandini, Alberto [Beam Particle Dynamics Laboratories, University of Houston, Houston, TX 77204-5005 (United States); Department of Physics, University of Houston, Houston, TX 77204-5005 (United States); Texas Center for Superconductivity and Advanced Materials, University of Houston, Houston, TX 77204-5005 (United States)

    2005-02-01

    An experiment was performed to test the effect of different uranium compounds on the properties of chemical pinning centres. UO{sub 2}, UO{sub 3}, and UO{sub 4}{center_dot}2H{sub 2}O wereadmixed to Y 123+Pt, and textured. Tests of J{sub c} via measurements of trapped field (B{sub trap}) indicate a clear dependence of B{sub trap} on the U compound admixed to create the pinning centres. In all three cases there is a monotonic increase in B{sub trap} as the mass (M{sub U}) of U is increased. However, the magnitude of the increase in B{sub trap} depends on the admixed U compound. The highest increase in B{sub trap} is measured in samples doped with UO{sub 4}{center_dot}2H{sub 2}O, and the lowest is obtained in samples doped with UO{sub 2}. Microstructure studies indicate that the composition of the U-rich pinning deposits is the same in all three cases, i.e. all are the previously identified (U{sub 0.6}Pt{sub 0.4})Y Ba{sub 2}O{sub 6} compound. The primary difference among the three types of samples is that the size of the U-Pt-Y-Ba-O pinning deposits depends on the admixed U compound. While all are in the nanometre domain, the diameter of these deposits was markedly larger in UO{sub 2} doped samples than in UO{sub 3} doped samples, and smallest in UO{sub 4}{center_dot}2H{sub 2}O doped samples. Because some form of poisoning limits the amount of U that can be added to create pinning centres, to M{sub U} {approx}1 wt%, smaller deposits result in a greater number of pinning centres. We conclude that UO{sub 4}{center_dot}2H{sub 2}O is more effective than either UO{sub 3} or UO{sub 2} in the formation of U-Pt-Y-Ba-O pinning centres because of diminished pinning centre size, and consequent increase in pinning centre density.

  14. The Aube centre. 1997 statement; Le centre de l`Aube. Bilan 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-01

    Since January 1992 the Aube centre ensures the storage of 90% of the short life radioactive wastes produced in France. This educational booklet describes the organization of the activities in the centre from the storage of wastes to the radioactivity surveillance of the environment (air, surface and ground waters, river sediments, plants and milk). (J.S.)

  15. Blood Compatibility Evaluations of Fluorescent Carbon Dots.

    Science.gov (United States)

    Li, Sha; Guo, Zhong; Zhang, Yi; Xue, Wei; Liu, Zonghua

    2015-09-02

    Because of their unique advantages, fluorescent carbon dots are gaining popularity in various biomedical applications. For these applications, good biosafety is a prerequisite for their use in vivo. Studies have reported the preliminary biocompatibility evaluations of fluorescent carbon dots (mainly cytotoxicity); however, to date, little information is available about their hemocompatibility, which could impede their development from laboratory to bedside. In this work, we evaluated the hemocompatibility of fluorescent carbon dots, which we prepared by hydrothermal carbonization of α-cyclodextrin. The effects of the carbon dots on the structure and function of key blood components were investigated at cellular and molecular levels. In particular, we considered the morphology and lysis of human red blood cells, the structure and conformation of the plasma protein fibrinogen, the complement activation, platelet activation, and in vitro and in vivo blood coagulation. We found that the carbon dots have obvious concentration-dependent effects on the blood components. Overall, concentrations of the fluorescent carbon dots at ≤0.1 mg/mL had few adverse effects on the blood components, but at higher doses, the carbon dots impair the structure and function of the blood components, causing morphological disruptions and lysis of red blood cells, interference in the local microenvironments of fibrinogen, activation of the complement system, and disturbances in the plasma and whole blood coagulation function in vitro. However, the carbon dots tend to activate platelets only at low concentrations. Intravenous administration of the carbon dots at doses up to 50 mg/kg did not impair the blood coagulation function. These results provide valuable information for the clinical application of fluorescent carbon dots.

  16. Peptide dot immunoassay and immunoblotting: electroblotting from aluminum thin-layer chromatography plates and isoelectric focusing gels to activated nitrocellulose

    DEFF Research Database (Denmark)

    Bjerrum, O.J.; Holm, A.; Lauritzen, Edgar;

    1993-01-01

    Peptide dot immunoassay, electroblotting, activated nitrocellulose, dot blot, membranes, peptides and proteins......Peptide dot immunoassay, electroblotting, activated nitrocellulose, dot blot, membranes, peptides and proteins...

  17. Learning Styles of Independent Learning Centre Users

    Directory of Open Access Journals (Sweden)

    Tarik Uzun

    2014-09-01

    Full Text Available Learning style research has been a significant field within language teaching and learning. There have been very few attempts, however, to seek possible links between independent learning and learning style preferences. This paper aims to identify the learning styles of students who use the Independent Learning Centre (ILC on a regular basis at a state university in Turkey (n=102. The findings of the learning style analysis revealed that, contrary to expectations, most of the regular users of the centre were synoptic learners, which implies that these learners might not necessarily have conscious control over their own learning processes. An in-depth analysis of learning styles and recommendations to improve the services offered in the centre are also included in the paper.

  18. A day in the CERN Control Centre

    CERN Multimedia

    Rosaria Marraffino

    2015-01-01

    The CERN Control Centre (CCC) is the nerve centre of the CERN beam systems. From this room, the experts prepare, monitor, adjust, and control the particle beams that circulate throughout the accelerator complex while ensuring that the services and the technical infrastructure work flawlessly. Buttons, screens, telephones, lights (but no sound): in the CCC, everything is ready to make it possible for the LHC to reach the unprecedented energies expected at Run 2.   Seen from above, the CERN Control Centre resembles the shape of a quadrupole magnet. The consoles are distributed in four circles, called “islands”, dedicated to the LHC, the SPS, the PS Complex and the Technical Infrastructure (TI) respectively. Spread between TI and LHC are the Cryogenics consoles. Being in the same room allows the 24h-manned islands to be constantly in touch with one another, thus ensuring the best performance of the machines. At the LHC island, operators are currently busy training the magnet...

  19. THE ELUSIVENESS OF LEARNER-CENTRED TEACHING

    Directory of Open Access Journals (Sweden)

    Ervin Kovačević

    2016-03-01

    Full Text Available This research will explore teaching styles of university professors. Teaching style is an umbrella term for teaching decisions made during the entire teaching process – planning, delivery, and evaluation. Contemporary university teachers are advised to adopt the learner-centred teaching style which is assumed to produce remarkable possibilities. In the Fall Semester 2015 fifty-two respondents in different faculties of International University of Sarajevo were surveyed using The Principles of Adult Learning Scale inventory designed by Gary J. Conti. Inventory scores were calculated according to guidelines suggested by the author of the inventory. The scores revealed that majority of respondents strongly supported teacher-centred rather than learner-centred styles of instruction. Scores were analysed on gender lines and across three different faculties, namely: Arts and Social Sciences; Business and Administration; Engineering and Natural Sciences. In all five groups none of the seven teaching style indicators was found to conform with the learner-centred teaching criteria. There was no statistically significant difference between the two genders’ preference for a teaching style. And there was no statistically significant difference between teaching style preference across the three different faculties.The results of this research imply that the learner-centred style of instruction is not frequently implemented. Secondly, the results indicate that the requirements necessary for proper application of the learner-centred teaching style are not easy to meet in current written and unwritten norms. Finally, the results show that traditional teaching styles, which have been preserved in different scientific fields, still predominate in universities.

  20. Enhancing person-centred communication in NICU

    DEFF Research Database (Denmark)

    Weis, Janne; Zoffmann, Vibeke; Egerod, Ingrid

    2015-01-01

    Aims of this article were (a) to explore how parents of premature infants experience guided family-centred care (GFCC), and (b) to compare how parents receiving GFCC versus standard care (SC) describe nurse-parent communication in the neonatal intensive care unit.......Aims of this article were (a) to explore how parents of premature infants experience guided family-centred care (GFCC), and (b) to compare how parents receiving GFCC versus standard care (SC) describe nurse-parent communication in the neonatal intensive care unit....

  1. Byurakan Astrophysical Observatory as Cultural Centre

    Science.gov (United States)

    Mickaelian, A. M.; Farmanyan, S. V.

    2016-12-01

    NAS RA V. Ambartsumian Byurakan Astrophysical Observatory is presented as a cultural centre for Armenia and the Armenian nation in general. Besides being scientific and educational centre, the Observatory is famous for its unique architectural ensemble, rich botanical garden and world of birds, as well as it is one of the most frequently visited sightseeing of Armenia. In recent years, the Observatory has also taken the initiative of the coordination of the Cultural Astronomy in Armenia and in this field, unites the astronomers, historians, archaeologists, ethnographers, culturologists, literary critics, linguists, art historians and other experts.

  2. Electron transport in quantum dots

    CERN Document Server

    2003-01-01

    When I was contacted by Kluwer Academic Publishers in the Fall of 200 I, inviting me to edit a volume of papers on the issue of electron transport in quantum dots, I was excited by what I saw as an ideal opportunity to provide an overview of a field of research that has made significant contributions in recent years, both to our understanding of fundamental physics, and to the development of novel nanoelectronic technologies. The need for such a volume seemed to be made more pressing by the fact that few comprehensive reviews of this topic have appeared in the literature, in spite of the vast activity in this area over the course of the last decade or so. With this motivation, I set out to try to compile a volume that would fairly reflect the wide range of opinions that has emerged in the study of electron transport in quantum dots. Indeed, there has been no effort on my part to ensure any consistency between the different chapters, since I would prefer that this volume instead serve as a useful forum for the...

  3. Chiral quantum dot based materials

    Science.gov (United States)

    Govan, Joseph; Loudon, Alexander; Baranov, Alexander V.; Fedorov, Anatoly V.; Gun'ko, Yurii

    2014-05-01

    Recently, the use of stereospecific chiral stabilising molecules has also opened another avenue of interest in the area of quantum dot (QD) research. The main goal of our research is to develop new types of technologically important quantum dot materials containing chiral defects, study their properties and explore their applications. The utilisation of chiral penicillamine stabilisers allowed the preparation of new water soluble white emitting CdS quantum nanostructures which demonstrated circular dichroism in the band-edge region of the spectrum. It was also demonstrated that all three types of QDs (D-, L-, and Rac penicillamine stabilised) show very broad emission bands between 400 and 700 nm due to defects or trap states on the surfaces of the nanocrystals. In this work the chiral CdS based quantum nanostructures have also been doped by copper metal ions and new chiral penicilamine stabilized CuS nanoparticles have been prepared and investigated. It was found that copper doping had a strong effect at low levels in the synthesis of chiral CdS nanostructures. We expect that this research will open new horizons in the chemistry of chiral nanomaterials and their application in biotechnology, sensing and asymmetric synthesis.

  4. [Accreditation criteria and quality standards for Poisons centres: development of a quality management system within the Milan Poisons centre].

    Science.gov (United States)

    Della Puppa, Tiziana; Manfrè, Sergio; Grezzi, Marinella

    2006-01-01

    Poisons centres throughout Italy and Europe vary considerably in terms of their institutions and organisation. The European Association of Poisons Centres and Clinical Toxicologists (EAPCCT) has laid down the activities that a poisons centre must carry out, specifying minimum and maximum standards required. These directions allow an evaluation of the service provided. In 2002 Milan Poisons Centre began a project aiming to introduce concepts and methodology proper of the quality systems within poisons centres' institutional activity. Concluded, the project resulted in the centre's certification and the documentation of its procedures: this may now contribute to help define the status and activity of poisons centres in Italy.

  5. Quantum dots with single-atom precision.

    Science.gov (United States)

    Fölsch, Stefan; Martínez-Blanco, Jesús; Yang, Jianshu; Kanisawa, Kiyoshi; Erwin, Steven C

    2014-07-01

    Quantum dots are often called artificial atoms because, like real atoms, they confine electrons to quantized states with discrete energies. However, although real atoms are identical, most quantum dots comprise hundreds or thousands of atoms, with inevitable variations in size and shape and, consequently, unavoidable variability in their wavefunctions and energies. Electrostatic gates can be used to mitigate these variations by adjusting the electron energy levels, but the more ambitious goal of creating quantum dots with intrinsically digital fidelity by eliminating statistical variations in their size, shape and arrangement remains elusive. We used a scanning tunnelling microscope to create quantum dots with identical, deterministic sizes. By using the lattice of a reconstructed semiconductor surface to fix the position of each atom, we controlled the shape and location of the dots with effectively zero error. This allowed us to construct quantum dot molecules whose coupling has no intrinsic variation but could nonetheless be tuned with arbitrary precision over a wide range. Digital fidelity opens the door to quantum dot architectures free of intrinsic broadening-an important goal for technologies from nanophotonics to quantum information processing as well as for fundamental studies of confined electrons.

  6. [The coordination of care in health centres].

    Science.gov (United States)

    Ribardière, Olivia

    2016-06-01

    Health centres are structurally designed to facilitate the coordination of care. However, evolutions in society have resulted in forms of consumption of health care which are not necessarily compatible with efficient care coordination. On a local level, teams are nevertheless organising and structuring themselves to offer the right form of care, to the right patient and at the right time.

  7. Tensions in human-centred design

    NARCIS (Netherlands)

    Steen, M.G.D.

    2011-01-01

    In human-centred design (HCD), researchers and designers attempt to cooperate with and learn from potential users of the products or services which they are developing. Their goal is to develop products or services that match users' practices, needs and preferences. In this position paper it is argu

  8. Frequency selectivity at very low centre frequencies

    DEFF Research Database (Denmark)

    Orellana, Carlos Andrés Jurado; Pedersen, Christian Sejer; Marquardt, Torsten

    2010-01-01

    -3638 (2007)]. Recent experiments showed that the exact frequency varies from individual to individual. Besides, the helicotrema region in the METF has been found to highly influence frequency selectivity for centre frequencies (CFs) below 80 Hz (Jurado and Moore in prep). By using individual METF...

  9. Visiting a science centre: what's on offer?

    Science.gov (United States)

    Russell, Ian

    1990-09-01

    Science centres are a valuable resource, used more frequently by family groups and primary school parties than by secondary schools. The importance of affective learning, involving attitude changes, is stressed. Provided the right approach is used, accompanying adults can help children get the most out of a visit.

  10. Mandibular trauma: a two-centre study

    NARCIS (Netherlands)

    Boffano, P.; Kommers, S.C.; Karagozoglu, K.H.; Gallesio, C.; Forouzanfar, T.

    2015-01-01

    The aims of this study were to assess and compare epidemiological data on mandibular fractures from two European centres and to perform a review of the literature. Between 2001 and 2010, a total of 752 patients with a total of 1167 mandibular fractures were admitted to a hospital in Turin, and 245 p

  11. Renovation of the CERN Computer Centre

    CERN Multimedia

    Patrice Loïez

    2003-01-01

    The Computer Centre at CERN is seen after half of the equipment is the large ground floor room has been removed. A large-scale spring-cleaning operation took place before renovation work for the new CERN Grid system began. Fifteen kilometres of cables that were no longer needed were removed from the cavity floor for recycling.

  12. Cactus: The Centres of a Triangle

    Science.gov (United States)

    Hyde, Hartley

    2009-01-01

    This is the first of two articles which describe how to use "JavaSketchPad" to explore the centres of a triangle. This introductory exercise is suggested in the GSP "Workshop Guide". Students can use "JavaSketchPad Interactive Geometry" (JSP) at home at no cost. They are likely to impress their parents with their enthusiasm for geometry and all…

  13. Scanning gate microscopy of ultra clean carbon nanotube quantum dots

    OpenAIRE

    Xue, Jiamin; Dhall, Rohan; Cronin, Stephen B.; LeRoy, Brian J.

    2015-01-01

    We perform scanning gate microscopy on individual suspended carbon nanotube quantum dots. The size and position of the quantum dots can be visually identified from the concentric high conductance rings. For the ultra clean devices used in this study, two new effects are clearly identified. Electrostatic screening creates non-overlapping multiple sets of Coulomb rings from a single quantum dot. In double quantum dots, by changing the tip voltage, the interactions between the quantum dots can b...

  14. An evaluation of the dot-ELISA procedure as a diagnostic test in an area with a high prevalence of human Toxocara canis infection

    Directory of Open Access Journals (Sweden)

    María V Bojanich

    2012-03-01

    Full Text Available The aim of this work was to evaluate a dot-enzyme-linked immunosorbent assay (dot-ELISA using excretory-secretory antigens from the larval stages of Toxocara canis for the diagnosis of toxocariasis. A secondary aim was to establish the optimal conditions for its use in an area with a high prevalence of human T. canis infection. The dot-ELISA test was standardised using different concentrations of the antigen fixed on nitrocellulose paper strips and increasing dilutions of the serum and conjugate. Both the dot-ELISA and standard ELISA methods were tested in parallel with the same batch of sera from controls and from individuals living in the problem area. The best results were obtained with 1.33 µg/mL of antigen, dilutions of 1/80 for the samples and controls and a dilution of 1/5,000 for the anti-human IgG-peroxidase conjugate. All steps of the procedure were performed at room temperature. The coincidence between ELISA and dot-ELISA was 85% and the kappa index was 0.72. The dot-ELISA test described here is rapid, easy to perform and does not require expensive equipment. Thus, this test is suitable for the serological diagnosis of human T. canis infection in field surveys and in the primary health care centres of endemic regions.

  15. Time-bin Entanglement from Quantum Dots

    CERN Document Server

    Weihs, Gregor; Predojević, Ana

    2016-01-01

    The desire to have a source of single entangled photon pairs can be satisfied using single quantum dots as emitters. However, we are not bound to pursue only polarization entanglement, but can also exploit other degrees of freedom. In this chapter we focus on the time degree of freedom, to achieve so-called time-bin entanglement. This requires that we prepare the quantum dot coherently into the biexciton state and also build special interferometers for analysis. Finally this technique can be extended to achieve time-bin and polarization hyper-entanglement from a suitable quantum dot.

  16. Fluorescent Quantum Dots for Biological Labeling

    Science.gov (United States)

    McDonald, Gene; Nadeau, Jay; Nealson, Kenneth; Storrie-Lomardi, Michael; Bhartia, Rohit

    2003-01-01

    Fluorescent semiconductor quantum dots that can serve as "on/off" labels for bacteria and other living cells are undergoing development. The "on/off" characterization of these quantum dots refers to the fact that, when properly designed and manufactured, they do not fluoresce until and unless they come into contact with viable cells of biological species that one seeks to detect. In comparison with prior fluorescence-based means of detecting biological species, fluorescent quantum dots show promise for greater speed, less complexity, greater sensitivity, and greater selectivity for species of interest. There are numerous potential applications in medicine, environmental monitoring, and detection of bioterrorism.

  17. Quantum dot devices for optical communications

    DEFF Research Database (Denmark)

    Mørk, Jesper

    2005-01-01

    . The main property of semiconductor quantum dots compared to bulk material or even quantum well structures is the discrete nature of the allowed states, which means that inversion of the medium can be obtained for very low electron densities. This has led to the fabrication of quantum dot lasers with record......-low threshold currents and amplifiers with record-high power levels. In this tutorial we will review the basic properties of quantum dots, emphasizing the properties which are important for laser and amplifier applications, as well as devices for all-optical signal processing. The high-speed properties...

  18. Electronic properties of aperiodic quantum dot chains

    Science.gov (United States)

    Korotaev, P. Yu.; Vekilov, Yu. Kh.; Kaputkina, N. E.

    2012-04-01

    The electronic spectral and transport properties of aperiodic quantum dot chains are investigated. The systems with singular continuous energy spectrum are considered: Thue-Morse chain, double-periodic chain, Rudin-Shapiro chain. The influence of electronic energy in quantum dot on the spectral properties, band structure, density of states and spectral resistivity, is discussed. Low resistivity regions correspond to delocalized states and these states could be current states. Also we discuss the magnetic field application as the way to tune electronic energy in quantum dot and to obtain metallic or insulating conducting states of the systems.

  19. Amplification Without Inversion in Semiconductor Quantum Dot

    Science.gov (United States)

    Hajibadali, A.; Abbasian, K.; Rostami, A.

    In this paper, we have realized amplification without inversion (AWI) in quantum dot (QD). A Y-type four-level system of InxGa1-xN quantum dot has been obtained and investigated for AWI. It has been shown that, with proper setting of control fields' amplitude, we can obtain reasonable gain. With proper setting of phase difference of control fields and probe field, we can obtain considerable gain in resonant wavelength. We have designed this system by solving the Schrödinger-Poisson equations for InxGa1-xN quantum dot in GaN substrate, self-consistently.

  20. Quantum Dots Investigated for Solar Cells

    Science.gov (United States)

    Bailey, Sheila G.; Castro, Stephanie L.; Raffaelle, Ryne P.; Hepp, Aloysius F.

    2001-01-01

    The NASA Glenn Research Center has been investigating the synthesis of quantum dots of CdSe and CuInS2 for use in intermediate-bandgap solar cells. Using quantum dots in a solar cell to create an intermediate band will allow the harvesting of a much larger portion of the available solar spectrum. Theoretical studies predict a potential efficiency of 63.2 percent, which is approximately a factor of 2 better than any state-of-the-art devices available today. This technology is also applicable to thin-film devices--where it offers a potential four-fold increase in power-to-weight ratio over the state of the art. Intermediate-bandgap solar cells require that quantum dots be sandwiched in an intrinsic region between the photovoltaic solar cell's ordinary p- and n-type regions (see the preceding figure). The quantum dots form the intermediate band of discrete states that allow sub-bandgap energies to be absorbed. However, when the current is extracted, it is limited by the bandgap, not the individual photon energies. The energy states of the quantum dot can be controlled by controlling the size of the dot. Ironically, the ground-state energy levels are inversely proportional to the size of the quantum dots. We have prepared a variety of quantum dots using the typical organometallic synthesis routes pioneered by Ba Wendi et al., in the early 1990's. The most studied quantum dots prepared by this method have been of CdSe. To produce these dots, researchers inject a syringe of the desired organometallic precursors into heated triocytlphosphine oxide (TOPO) that has been vigorously stirred under an inert atmosphere (see the following figure). The solution immediately begins to change from colorless to yellow, then orange and red/brown, as the quantum dots increase in size. When the desired size is reached, the heat is removed from the flask. Quantum dots of different sizes can be identified by placing them under a "black light" and observing the various color differences in