A one-dimensional nickel(II) coordination polymer containing 2,6-dipicolinate and dipyrido[3,2-a:2',3'-c]phenazine.

PubMed

Ma, Yi; Zhang, Li-Tian; Wang, Xiao-Fang; He, Yong-Ke; Han, Zheng-Bo

2007-12-01

A new coordination polymer, catena-poly[[(dipyrido[3,2-a:2',3'-c]phenazine-kappa(2)N,N')nickel(II)]-mu-2,6-dipicolinato-kappa(4)O(2),N,O(6):O(2')], [Ni(C7H3NO4)(C18H10N4)]n, exhibits a one-dimensional structure in which 2,6-dipicolinate acts as a bridging ligand interconnecting adjacent nickel(II) centers to form a chain structure. The asymmetric unit contains one Ni(II) center, one dipyrido[3,2-a:2',3'-c]phenazine ligand and one 2,6-dipicolinate ligand. Each Ni(II) center is six-coordinated and surrounded by three N atoms and three O atoms from one dipyrido[3,2-a:2',3'-c]phenazine ligand and two different 2,6-dipicolinate ligands, leading to a distorted octahedral geometry. Adjacent chains are linked by pi-pi stacking interactions and weak interactions to form a three-dimensional supramolecular network.

Two-dimensional 3d-4f heterometallic coordination polymers: syntheses, crystal structures, and magnetic properties of six new Co(II)-Ln(III) compounds.

PubMed

Díaz-Gallifa, Pau; Fabelo, Oscar; Pasán, Jorge; Cañadillas-Delgado, Laura; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina

2014-06-16

Six new heterometallic cobalt(II)-lanthanide(III) complexes of formulas [Ln(bta)(H2O)2]2[Co(H2O)6]·10H2O [Ln = Nd(III) (1) and Eu(III) (2)] and [Ln2Co(bta)2(H2O)8]n·6nH2O [Ln = Eu(III) (3), Sm(III) (4), Gd(III) (5), and Tb(III) (6)] (H4bta = 1,2,4,5-benzenetretracaboxylic acid) have been synthesized and characterized via single-crystal X-ray diffraction. 1 and 2 are isostructural compounds with a structure composed of anionic layers of [Ln(bta)(H2O)2]n(n-) sandwiching mononuclear [Co(H2O)6](2+) cations plus crystallization water molecules, which are interlinked by electrostatic forces and hydrogen bonds, leading to a supramolecular three-dimensional network. 3-6 are also isostructural compounds, and their structure consists of neutral layers of formula [Ln2Co(bta)2(H2O)8]n and crystallization water molecules, which are connected through hydrogen bonds to afford a supramolecular three-dimensional network. Heterometallic chains formed by the regular alternation of two nine-coordinate lanthanide(III) polyhedra [Ln(III)O9] and one compressed cobalt(II) octahedron [Co(II)O6] along the crystallographic c-axis are cross-linked by bta ligands within each layer of 3-6. Magnetic susceptibility measurements on polycrystalline samples for 3-6 have been carried out in the temperature range of 2.0-300 K. The magnetic behavior of these types of Ln(III)-Co(II) complexes, which have been modeled by using matrix dagonalization techniques, reveals the lack of magnetic coupling for 3 and 4, and the occurrence of weak antiferromagnetic interactions within the Gd(III)-Gd(III) (5) and Tb(III)-Tb(III) (6) dinuclear units through the exchange pathway provided by the double oxo(carboxylate) and double syn-syn carboxylate bridges.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

Anhydrous 1:1 proton-transfer compounds of isonipecotamide with picric acid and 3,5-dinitrosalicylic acid: 4-carbamoylpiperidinium 2,4,6-trinitrophenolate and two polymorphs of 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate.

PubMed

Smith, Graham; Wermuth, Urs D

2010-12-01

The structures of the anhydrous 1:1 proton-transfer compounds of isonipecotamide (piperidine-4-carboxamide) with picric acid and 3,5-dinitrosalicylic acid, namely 4-carbamoylpiperidinium 2,4,6-trinitrophenolate, C(6)H(13)N(2)O(+)·C(6)H(2)N(3)O(7)(-), (I), and 4-carbamoylpiperidinium 2-carboxy-4,6-dinitrophenolate [two forms of which were found, the monoclinic α-polymorph, (II), and the triclinic β-polymorph, (III)], C(6)H(13)N(2)O(+)·C(7)H(3)N(2)O(7)(-), have been determined at 200 K. All three compounds form hydrogen-bonded structures, viz. one-dimensional in (II), two-dimensional in (I) and three-dimensional in (III). In (I), the cations form centrosymmetric cyclic head-to-tail hydrogen-bonded homodimers [graph set R(2)(2)(14)] through lateral duplex piperidinium-amide N-H...O interactions. These dimers are extended into a two-dimensional network structure through further interactions with phenolate and nitro O-atom acceptors, including a direct symmetric piperidinium-phenol/nitro N-H...O,O cation-anion association [graph set R(1)(2)(6)]. The monoclinic polymorph, (II), has a similar R(1)(2)(6) cation-anion hydrogen-bonding interaction to (I) but with an additional conjoint symmetrical R(1)(2)(4) interaction as well as head-to-tail piperidinium-amide N-H...O,O hydrogen bonds and amide-carboxyl N-H...O hydrogen bonds, giving a network structure which includes large R(4)(3)(20) rings. The hydrogen bonding in the triclinic polymorph, (III), is markedly different from that of monoclinic (II). The asymmetric unit contains two independent cation-anion pairs which associate through cyclic piperidinium-carboxyl N-H...O,O' interactions [graph set R(1)(2)(4)]. The cations also show the zigzag head-to-tail piperidinium-amide N-H...O hydrogen-bonded chain substructures found in (II), but in addition feature amide-nitro and amide-phenolate N-H...O associations. As well, there is a centrosymmetric double-amide N-H...O(carboxyl) bridged bis(cation-anion) ring system [graph set R(4)(2)(8)] in the three-dimensional framework. The structures reported here demonstrate the utility of the isonipecotamide cation as a synthon with previously unrecognized potential for structure assembly applications. Furthermore, the structures of the two polymorphic 3,5-dinitrosalicylic acid salts show an unusual dissimilarity in hydrogen-bonding characteristics, considering that both were obtained from identical solvent systems.

Assimilation of DMSP/SSUSI UV data into IDA4D

NASA Astrophysics Data System (ADS)

Gelinas, L. J.; Bust, G. S.; Brinkman, D. G.; Straus, P. R.; Swartz, R. L.

2014-12-01

Ionospheric Data Assimilation Four-Dimensional (IDA4D) is a continuous-time, three-dimensional imaging algorithm that can produce 4D electron density specifications for various science investigations [e.g., Bust et al., 2007]. IDA4D is based on three-dimensional variational (3DVAR) data assimilation [Daley and Barker, 2001]. The algorithm combines various data sources and their associated error covariances with a background model (in this case the IRI) and its covariances to produce an ionospheric specification with formal uncertainties. IDA4D employs a Gauss- Markov Kalman filter technique similar to that used by operational assimilation models. The model can ingest a broad spectrum of data types that are either linearly or non-linearly related to electron density, including ground-based TEC, space-based TEC as measured by GPS occultation sensors and UV emissions associated with nightside recombination of O+. IDA4D has been undergoing testing at The Aerospace Corporation to determine its performance with respect to combinations of input data sets under different conditions (solar minimum, solar maximum, geomagnetic activity). The results presented here summarize the performance of IDA4D when UV data is ingested, both with and without additional TEC measurements. The UV data used in the study summarized here are 135.6 nm emissions measured the SSUSI instruments on F16 and F18 DMSP. We discuss the process by which UV data is ingested into IDA4D, including data binning, error estimation and correction of 135.6 nm contamination from mutual neutralization of O+ and O-. Model performance is then assessed using comparisons to various ground truth data, including ISR data, Jason VTEC, CNOF/S in-situ plasma density and ionosonde-derived NmF2 values. The results of this study show that UV data improves model performance, particularly when TEC data coverage is sparse. Bust, G. S., G. Crowley, T. W. Garner, T. L. Gaussiran II, R. W. Meggs, C. N. Mitchell, P. S. J. Spencer, P. Yin, and B. Zapfe (2007) ,Four Dimensional GPS Imaging of Space-Weather Storms, Space Weather, 5, S02003, doi:10.1029/2006SW000237. Daley, R. & Barker, E., NAVDAS: Formulation and Diagnostics. Monthly Weather Review 129, 869 (2001).

Higher spin realization of the DS/CFT correspondence

NASA Astrophysics Data System (ADS)

Anninos, Dionysios; Hartman, Thomas; Strominger, Andrew

2017-01-01

We conjecture that Vasiliev’s theory of higher spin gravity in four-dimensional de Sitter space (dS4) is holographically dual to a three-dimensional conformal field theory (CFT3) living on the spacelike boundary of dS4 at future timelike infinity. The CFT3 is the Euclidean Sp(N) vector model with anticommuting scalars. The free CFT3 flows under a double-trace deformation to an interacting CFT3 in the IR. We argue that both CFTs are dual to Vasiliev dS4 gravity but with different future boundary conditions on the bulk scalar field. Our analysis rests heavily on analytic continuations of bulk and boundary correlators in the proposed duality relating the O(N) model with Vasiliev gravity in AdS4.

Structural and magnetic properties of two- and three-dimensional molecule-based magnets (cat) +[M IIM III(C 2O 4) 3] -

NASA Astrophysics Data System (ADS)

Ovanesyan, Nikolai S.; Shilov, Gena V.; Pyalling, Alex A.; Train, Cyrille; Gredin, Patrick; Gruselle, Michel; Kiss, László F.; Bottyán, László

2004-05-01

We discuss the different structural arrangements of NBu 4[Fe IICr III(C 2O 4) 3] layered compounds in their racemic and enantiomeric forms and related magnetic properties. For [Mn IIFe III(C 2O 4) 3] networks of dimensionalities 2 and 3 Mössbauer spectroscopy was applied to study the Fe III sublattice magnetization. Unusual magnetic relaxation phenomena below TN were observed for both 2D and 3D networks.

Novel bipyridinyl oxadiazole-based metal coordination complexes: High efficient and green synthesis of 3,4-dihydropyrimidin-2(1H)-ones through the Biginelli reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jin-Hua; Zhang, E.; Tang, Gui-Mei, E-mail: meiguit@163.com

2016-09-15

Three new metal coordination complexes, namely, [Co(BPO){sub 2}(H{sub 2}O){sub 4}](BS){sub 2}(H{sub 2}O){sub 2} (1), [Co(BPO){sub 2}(H{sub 2}O){sub 4}](ABS){sub 2}(H{sub 2}O){sub 2} (2), [Co(BPO){sub 2}(H{sub 2}O){sub 4}](MBS){sub 2}(H{sub 2}O){sub 2} (3) [BPO=2,5-di(pyridin-4-yl)-1,3,4-oxadiazole, BS=benzenesulphonate, ABS=4-aminobenzenesulphonate, MBS=4-methylbenzenesulphonate] were obtained under hydrothermal conditions. Complexes 1–3 were structurally characterized by single-crystal X-ray diffraction, powder X-ray diffraction, IR and thermogravimetric analyses (TGA). All of them display a zero-dimensional motif, in which strong intermolecular hydrogen bonding interactions (O–H···O/N) and packing interactions (C–H···π and π···π) make them achieve a three-dimensional supramolecular architecture. The primary catalytic results of these three complexes show that high efficiency for the green synthesismore » of a variety of 3,4-dihydropyrimidin-2(1H)-ones was observed under solvent free conditions through Biginelli reactions. The present catalytic protocols exhibit advantages such as excellent yield, easy isolation, eco-friendly conditions, and short reaction time. - Graphical abstract: Three new metal coordination complexes with bipyridinyl-oxadiazole were obtained under hydrothermal conditions, which display a zero-dimensional motif, and show high efficiency for the green synthesis of a variety of 3,4-dihydropyrimidin-2(1H)-ones under solvent free conditions through Biginelli reactions. The present catalytic protocols exhibit advantages such as excellent yield, easy isolation, eco-friendly conditions, and short reaction time. Display Omitted.« less

Three-dimensionally scaffolded Co3O4 nanosheet anodes with high rate performance

NASA Astrophysics Data System (ADS)

Liu, Jinyun; Kelly, Sean J.; Epstein, Eric S.; Pan, Zeng; Huang, Xingjiu; Liu, Jinhuai; Braun, Paul V.

2015-12-01

Advances in secondary batteries are required for realization of many technologies. In particular, there remains a need for stable higher energy batteries. Here we suggest a new anode concept consisting of an ultrathin Co3O4 nanosheet-coated Ni inverse opal which provides high charge-discharge rate performance using a material system with potential for high energy densities. Via a hydrothermal process, about 4 nm thick Co3O4 nanosheets were grown throughout a three-dimensional Ni scaffold. This architecture provides efficient pathways for both lithium and electron transfer, enabling high charge-discharge rate performance. The scaffold also accommodates volume changes during cycling, which serves to reduce capacity fade. Because the scaffold has a low electrical resistance, and is three-dimensionally porous, it enables most of the electrochemically active nanomaterials to take part in lithiation-delithiation reactions, resulting in a near-theoretical capacity. On a Co3O4 basis, the Ni@Co3O4 electrode possesses a capacity of about 726 mAh g-1 at a current density of 500 mA g-1 after 50 cycles, which is about twice the theoretical capacity of graphite. The capacity is 487 mAh g-1, even at a current density of 1786 mA g-1.

Three-dimensional Co3O4@MWNTs nanocomposite with enhanced electrochemical performance for nonenzymatic glucose biosensors and biofuel cells

NASA Astrophysics Data System (ADS)

Jiao, Kailong; Jiang, Yu; Kang, Zepeng; Peng, Ruiyun; Jiao, Shuqiang; Hu, Zongqian

2017-12-01

Three-dimensional nanoarchitectures of Co3O4@multi-walled carbon nanotubes (Co3O4@MWNTs) were synthesized via a one-step process with hydrothermal growth of Co3O4 nanoparticles onto MWNTs. The structure and morphology of the Co3O4@MWNTs were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, Brunauer-Emmett-Teller, scanning electron microscopy and transmission electron microscopy. The electrocatalytic mechanism of the Co3O4@MWNTs was studied by X-ray photoelectron spectroscopy and cyclic voltammetry. Co3O4@MWNTs exhibited high electrocatalytic activity towards glucose oxidation in alkaline medium and could be used in nonenzymatic electrochemical devices for glucose oxidation. The open circuit voltage of the nonenzymatic glucose/O2 fuel cell was 0.68 V, with a maximum power density of 0.22 mW cm-2 at 0.30 V. The excellent electrochemical properties, low cost, and facile preparation of Co3O4@MWNTs demonstrate the potential of strongly coupled oxide/nanocarbon hybrid as effective electrocatalyst in glucose fuel cells and biosensors.

α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8: new quaternary mixed metal oxides composed of only second-order Jahn-Teller distortive cations.

PubMed

Kim, Yeong Hun; Lee, Dong Woo; Ok, Kang Min

2013-10-07

Three new quaternary scandium vanadium selenium/tellurium oxides, α-ScVSe2O8, β-ScVSe2O8, and ScVTe2O8 have been synthesized through hydrothermal and standard solid-state reactions. Although all three reported materials are stoichiometrically similar, they exhibit different crystal structures: α-ScVSe2O8 has a three-dimensional framework structure consisting of ScO6, VO6, and SeO3 groups. β-ScVSe2O8 reveals another three-dimensional framework composed of ScO7, VO5, and SeO3 polyhedra. ScVTe2O8 shows a layered structure with ScO6, VO4, and TeO4 polyhedra. Interestingly, the constituent cations, that is, Sc(3+), V(5+), Se(4+), and Te(4+) are all in a distorted coordination environment attributable to second-order Jahn-Teller (SOJT) effects. Complete characterizations including infrared spectroscopy, elemental analyses, thermal analyses, dipole moment calculation, and the magnitudes of out-of-center distortions for the compounds are reported. Transformation reactions suggest that α-ScVSe2O8 may change to β-ScVSe2O8, and then to Sc2(SeO3)3·H2O under hydrothermal conditions.

HR Del REMNANT ANATOMY USING TWO-DIMENSIONAL SPECTRAL DATA AND THREE-DIMENSIONAL PHOTOIONIZATION SHELL MODELS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moraes, Manoel; Diaz, Marcos

2009-12-15

The HR Del nova remnant was observed with the IFU-GMOS at Gemini North. The spatially resolved spectral data cube was used in the kinematic, morphological, and abundance analysis of the ejecta. The line maps show a very clumpy shell with two main symmetric structures. The first one is the outer part of the shell seen in H{alpha}, which forms two rings projected in the sky plane. These ring structures correspond to a closed hourglass shape, first proposed by Harman and O'Brien. The equatorial emission enhancement is caused by the superimposed hourglass structures in the line of sight. The second structuremore » seen only in the [O III] and [N II] maps is located along the polar directions inside the hourglass structure. Abundance gradients between the polar caps and equatorial region were not found. However, the outer part of the shell seems to be less abundant in oxygen and nitrogen than the inner regions. Detailed 2.5-dimensional photoionization modeling of the three-dimensional shell was performed using the mass distribution inferred from the observations and the presence of mass clumps. The resulting model grids are used to constrain the physical properties of the shell as well as the central ionizing source. A sequence of three-dimensional clumpy models including a disk-shaped ionization source is able to reproduce the ionization gradients between polar and equatorial regions of the shell. Differences between shell axial ratios in different lines can also be explained by aspherical illumination. A total shell mass of 9 x 10{sup -4} M {sub sun} is derived from these models. We estimate that 50%-70% of the shell mass is contained in neutral clumps with density contrast up to a factor of 30.« less

Two sodium and lanthanide(III) MOFs based on oxalate and V-shaped 4,4‧-oxybis(benzoate) ligands: Hydrothermal synthesis, crystal structure, and luminescence properties

NASA Astrophysics Data System (ADS)

Wang, Chongchen; Guo, Guangliang; Wang, Peng

2013-01-01

Two lanthanide based metal-organic frameworks, [NaLn(oba)(ox)(H2O)] (Lndbnd6 Eu(1) and Sm(2)) were obtained from 4,4'-oxybisbenzoic acid, sodium oxalate and corresponding lanthanide salts by hydrothermal synthesis. They were characterized by single-crystal X-ray diffraction, IR spectra, and photoluminescent spectra. The crystallographic data reveals that complexes 1 and 2 are isomorphous and isostructural, composed of three-dimensional framework built up of distorted tricapped trigonal EuO9 units, distorted octahedron NaO6 units, 4,4'-oxybis(benzoate) and oxalate. The carboxylate oxygen atoms of the 4,4'-oxybis(benzoate) and oxalate ligand are coordinated to lanthanide ions and sodium ions, resulting into two-dimensional inorganic sheets, which are further linked into three-dimensional network by organic ligands. Thermogravimetric analyses of 1-2 display a considerable thermal stability. Photoluminescent measurements indicated that europium complex 1 displayed strong red emission.

Stepwise Splitting Growth and Pseudocapacitive Properties of Hierarchical Three-Dimensional Co3O4 Nanobooks

PubMed Central

Chen, Huilong; Lu, Shuang; Gong, Feilong; Liu, Huanzhen; Li, Feng

2017-01-01

Three-dimensional hierarchical Co3O4 nanobooks have been synthesized successfully on a large scale by calcining orthorhombic Co(CO3)0.5(OH)·0.11H2O precursors with identical morphologies. Based on the influence of reaction time and urea concentration on the nanostructures of the precursors, a stepwise splitting growth mechanism can be proposed to understand the formation of the 3D nanobooks. The 3D Co3O4 nanobooks exhibit excellent pseudocapacitive performances with specific capacitances of 590, 539, 476, 453, and 421 F/g at current densities of 0.5, 1, 2, 4, and 8 A/g, respectively. The devices can retain ca. 97.4% of the original specific capacitances after undergoing charge–discharge cycle tests 1000 times continuously at 4 A/g. PMID:28394297

Towards a realization of the condensed-matter-gravity correspondence in string theory via consistent Abelian truncation of the Aharony-Bergman-Jafferis-Maldacena model.

PubMed

Mohammed, Asadig; Murugan, Jeff; Nastase, Horatiu

2012-11-02

We present an embedding of the three-dimensional relativistic Landau-Ginzburg model for condensed matter systems in an N = 6, U(N) × U(N) Chern-Simons-matter theory [the Aharony-Bergman-Jafferis-Maldacena model] by consistently truncating the latter to an Abelian effective field theory encoding the collective dynamics of O(N) of the O(N(2)) modes. In fact, depending on the vacuum expectation value on one of the Aharony-Bergman-Jafferis-Maldacena scalars, a mass deformation parameter μ and the Chern-Simons level number k, our Abelianization prescription allows us to interpolate between the Abelian Higgs model with its usual multivortex solutions and a Ø(4) theory. We sketch a simple condensed matter model that reproduces all the salient features of the Abelianization. In this context, the Abelianization can be interpreted as giving a dimensional reduction from four dimensions.

Poly[di-μ2-chlorido-tri-μ2-terephthalato-tetra­lead(II)

PubMed Central

Yang, Lei; Li, Zhongyue; Li, Guanghua

2011-01-01

The title compound, [Pb4(C8H4O4)3Cl2]n, consists of a three-dimensional inorganic–organic hybrid framework. The asymmetric unit contains two Pb2+ cations, one Cl− anion and one and a half terephthalate anions, the latter being completed by inversion symmetry. The two Pb2+ cations are each surrounded by five O atoms and one Cl atom in the form of irregular polyhedra. The cations are linked by μ2-O and μ2-Cl atoms into binuclear units, which are further extended through Pb—O inter­actions into an undulated inorganic layer parallel to (001). These layers are connected along [001] by the terephthalate groups into a three-dimensional framework. PMID:21754648

Measurement of pO2 and pH in Living Breast Tumor Models with Three-Dimensional Resolution by Multiphoton Microscopy during Combined Therapy with Herceptin

DTIC Science & Technology

2007-04-01

contact with a freshly spin-coated NC–titania pre- polymer , which was transferred to a hot plate to initiate polymerization . The pattern of the PDMS stamp...to quantify pO2 and pH in vivo with high three-dimensional resolution (~1 µm3) and significant depth penetration (up to 400 µm) with MPLSM. The...proposed to develop techniques for measuring in vivo pO2 and pH of HER2-positive and negative primary tumors in murine models of breast cancer using

Global climate changes as forecast by Goddard Institute for Space Studies three-dimensional model

NASA Technical Reports Server (NTRS)

Hansen, J.; Fung, I.; Lacis, A.; Rind, D.; Lebedeff, S.; Ruedy, R.; Russell, G.

1988-01-01

The global climate effects of time-dependent atmospheric trace gas and aerosol variations are simulated by NASA-Goddard's three-dimensional climate model II, which possesses 8 x 10-deg horizontal resolution, for the cases of a 100-year control run and three different atmospheric composition scenarios in which trace gas growth is respectively a continuation of current exponential trends, a reduced linear growth, and a rapid curtailment of emissions due to which net climate forcing no longer increases after the year 2000. The experiments begin in 1958, run to the present, and encompass measured or estimated changes in CO2, CH4, N2O, chlorofluorocarbons, and stratospheric aerosols. It is shown that the greenhouse warming effect may be clearly identifiable in the 1990s.

Synthesis, Structure and Thermal Behavior of Oxalato-Bridged Rb+ and H3O+ Extended Frameworks with Different Dimensionalities

PubMed Central

Kherfi, Hamza; Hamadène, Malika; Guehria-Laïdoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude

2010-01-01

Correlative studies of three oxalato-bridged polymers, obtained under hydrothermal conditions for the two isostructural compounds {Rb(HC2O4)(H2C2O4)(H2O)2}∞1, 1, {H3O(HC2O4)(H2C2O4).2H2O}∞1, 2, and by conventional synthetic method for {Rb(HC2O4)}∞3, 3, allowed the identification of H-bond patterns and structural dimensionality. Ferroïc domain structures are confirmed by electric measurements performed on 3. Although 2 resembles one oxalic acid sesquihydrate, its structure determination doesn’t display any kind of disorder and leads to recognition of a supramolecular network identical to hybrid s-block series, where moreover, unusual H3O+ and NH4+ similarity is brought out. Thermal behaviors show that 1D frameworks with extended H-bonds, whether with or without a metal center, have the same stability. Inversely, despite the dimensionalities, the same metallic intermediate and final compounds are obtained for the two Rb+ ferroïc materials.

One-dimensional Cu(II) coordination polymers containing C2h-symmetric 1,1':4',1''-terphenyl-3,3'-dicarboxylate linkers.

PubMed

Kim, Hyun Chul; Gu, Ja Min; Huh, Seong; Yo, Chul Hyun; Kim, Youngmee

2015-10-01

Two new one-dimensional Cu(II) coordination polymers (CPs) containing the C2h-symmetric terphenyl-based dicarboxylate linker 1,1':4',1''-terphenyl-3,3'-dicarboxylate (3,3'-TPDC), namely catena-poly[[bis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(4)O,O':O'':O'''] monohydrate], {[Cu(C20H12O4)(C2H7N)2]·H2O}n, (I), and catena-poly[[aquabis(dimethylamine-κN)copper(II)]-μ-1,1':4',1''-terphenyl-3,3'-dicarboxylato-κ(2)O(3):O(3')] monohydrate], {[Cu(C20H12O4)(C2H7N)2(H2O)]·H2O}n, (II), were both obtained from two different methods of preparation: one reaction was performed in the presence of 1,4-diazabicyclo[2.2.2]octane (DABCO) as a potential pillar ligand and the other was carried out in the absence of the DABCO pillar. Both reactions afforded crystals of different colours, i.e. violet plates for (I) and blue needles for (II), both of which were analysed by X-ray crystallography. The 3,3'-TPDC bridging ligands coordinate the Cu(II) ions in asymmetric chelating modes in (I) and in monodenate binding modes in (II), forming one-dimensional chains in each case. Both coordination polymers contain two coordinated dimethylamine ligands in mutually trans positions, and there is an additional aqua ligand in (II). The solvent water molecules are involved in hydrogen bonds between the one-dimensional coordination polymer chains, forming a two-dimensional network in (I) and a three-dimensional network in (II).

Isomer-Specific Spectroscopy of Benzene-(H2O)n, n = 6,7: Benzene's Role in Reshaping Water's Three-Dimensional Networks.

PubMed

Tabor, Daniel P; Kusaka, Ryoji; Walsh, Patrick S; Sibert, Edwin L; Zwier, Timothy S

2015-05-21

The water hexamer and heptamer are the smallest sized water clusters that support three-dimensional hydrogen-bonded networks, with several competing structures that could be altered by interactions with a solute. Using infrared-ultraviolet double resonance spectroscopy, we record isomer-specific OH stretch infrared spectra of gas-phase benzene-(H2O)(6,7) clusters that demonstrate benzene's surprising role in reshaping (H2O)(6,7). The single observed isomer of benzene-(H2O)6 incorporates an inverted book structure rather than the cage or prism. The main conformer of benzene-(H2O)7 is an inserted-cubic structure in which benzene replaces one water molecule in the S4-symmetry cube of the water octamer, inserting itself into the water cluster by engaging as a π H-bond acceptor with one water and via C-H···O donor interactions with two others. The corresponding D(2d)-symmetry inserted-cube structure is not observed, consistent with the calculated energetic preference for the S4 over the D(2d) inserted cube. A reduced-dimension model that incorporates stretch-bend Fermi resonance accounts for the spectra in detail and sheds light on the hydrogen-bonding networks themselves and on the perturbations imposed on them by benzene.

One-dimensional ferromagnetic array compound [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate)

NASA Astrophysics Data System (ADS)

Honda, Zentaro; Nomoto, Naoyuki; Fujihara, Takashi; Hagiwara, Masayuki; Kida, Takanori; Sawada, Yuya; Fukuda, Takeshi; Kamata, Norihiko

2018-06-01

We report on the syntheses, crystal structure, and magnetic properties of the transition metal coordination polymer [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate) in which CoO6 octahedra are linked through their edges, forming one-dimensional (1D) Co(II) arrays running along the crystal a-axis. These arrays are further perpendicularly bridged by SBA ligand to construct a three-dimensional framework. Its magnetic properties have been investigated, and ferromagnetic interactions within the arrays have been found. From heat capacity measurements, we have found that this compound exhibits a three-dimensional ferromagnetic phase transition at TC = 1.54 K, and the specific heat just above TC shows a Schottky anomaly which originates from an energy gap caused by uniaxial magnetic anisotropy. These results suggest that [Co3(SBA)2(OH)2(H2O)2]n consists of weakly coupled 1D ferromagnetic Ising arrays.

Isotropic Kink and Quasiparticle Excitations in the Three-Dimensional Perovskite Manganite La_{0.6}Sr_{0.4}MnO_{3}.

PubMed

Horiba, Koji; Kitamura, Miho; Yoshimatsu, Kohei; Minohara, Makoto; Sakai, Enju; Kobayashi, Masaki; Fujimori, Atsushi; Kumigashira, Hiroshi

2016-02-19

In order to reveal the many-body interactions in three-dimensional perovskite manganites that show colossal magnetoresistance, we performed an in situ angle-resolved photoemission spectroscopy on La_{0.6}Sr_{0.4}MnO_{3} and investigated the behavior of quasiparticles. We observed quasiparticle peaks near the Fermi momentum in both the electron and the hole bands, and clear kinks throughout the entire hole Fermi surface in the band dispersion. This isotropic behavior of quasiparticles and kinks suggests that polaronic quasiparticles produced by the coupling of electrons with Jahn-Teller phonons play an important role in the colossal magnetoresistance properties of the ferromagnetic metallic phase of three-dimensional manganites.

Syntheses, structures and properties of four Cd(II) coordination polymers induced by the pH regulator

NASA Astrophysics Data System (ADS)

Xu, Yun; Ding, Fang; Liu, Dong; Yang, Pei-Pei; Zhu, Li-Li

2018-03-01

Four new coordination polymers [Cd2(CHDC)2(APYZ)(H2O)2](H2O) (1), [Cd(HCHDC)2(APYZ) (H2O)] (2), [Cd2(CHDC)2(PYZ)(H2O)2](H2O) (3), and [Cd(HCHDC)2(PYZ)(H2O)] (4) (H2CHDC = 1,4-cyclohexanedicarboxylic acid, APYZ = 2-aminopyrazine, PYZ = pyrazine) have been synthesized under the hydrothermal conditions by changing the pH regulator and the N-containing ligands. The pH regulator impacted on the degree of deprotonation of the 1,4-cyclohexanedicarboxylic acid ligand and resulted in the formation of the two pairs of different networks. Polymers 1 and 3 crystallize in monoclinic, space group P21/c, exhibit two dimensional 63 net, which further formed three-dimensional supramolecular structure by the Csbnd H⋯O hydrogen bond interactions. While polymers 2 and 4 possess one dimensional chain structures and further link into two dimensional layered supramolecular structures by intermolecular hydrogen bonding interactions. From all three conformers of H2CHDC, e,a-cis is consistently present in the Cd coordination polymers. Furthermore, photoluminescence properties of four polymers are also investigated, the luminescent intensity of polymer 1 (or 2) with amino group in pyrazine is dramatically stronger than that of the similar structure of polymer 3 (or 4) without amino group in pyrazine, the results shown that the presence of the amino group from 2-aminopyrazine play a key role in increasing the luminescence properties.

A one-dimensional zinc(II) coordination polymer with a three-dimensional supramolecular architecture incorporating 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole and adipate.

PubMed

Liu, Chun Li; Huang, Qiu Ying; Meng, Xiang Ru

2016-12-01

The synthesis of coordination polymers or metal-organic frameworks (MOFs) has attracted considerable interest owing to the interesting structures and potential applications of these compounds. It is still a challenge to predict the exact structures and compositions of the final products. A new one-dimensional coordination polymer, catena-poly[[[bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole-κN 3 }zinc(II)]-μ-hexane-1,6-dicarboxylato-κ 4 O 1 ,O 1' :O 6 ,O 6' ] monohydrate], {[Zn(C 6 H 8 O 4 )(C 9 H 8 N 6 ) 2 ]·H 2 O} n , has been synthesized by the reaction of Zn(Ac) 2 (Ac is acetate) with 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole (bimt) and adipic acid (H 2 adi) at room temperature. In the polymer, each Zn II ion exhibits an irregular octahedral ZnN 2 O 4 coordination geometry and is coordinated by two N atoms from two symmetry-related bimt ligands and four O atoms from two symmetry-related dianionic adipate ligands. Zn II ions are connected by adipate ligands into a one-dimensional chain which runs parallel to the c axis. The bimt ligands coordinate to the Zn II ions in a monodentate mode on both sides of the main chain. In the crystal, the one-dimensional chains are further connected through N-H...O hydrogen bonds, leading to a three-dimensional supramolecular architecture. In addition, the title polymer exhibits fluorescence, with emissions at 334 and 350 nm in the solid state at room temperature.

Synthesis, crystal structures and luminescent properties of two 4 d-4 f Ln-Ag heterometallic coordination polymers based on anion template

NASA Astrophysics Data System (ADS)

Fan, Le-Qing; Chen, Yuan; Wu, Ji-Huai; Huang, Yun-Fang

2011-04-01

Two new 4 d-4 f Ln-Ag heterometallic coordination polymers, {[ Ln3Ag 5(IN) 10(H 2O) 7]·4(ClO 4)·4(H 2O)} n ( Ln=Eu ( 1) and Sm ( 2), HIN=isonicotinic acid), have been synthesized under hydrothermal conditions by reactions of Ln2O 3, AgNO 3, HIN and HClO 4, and characterized by elemental analysis, IR, thermal analysis and single-crystal X-ray diffraction. It is proved that HClO 4 not only adjusts the pH value of the reaction mixture, but also acts as anion template. The structure determination reveals that 1 and 2 are isostructural and feature a novel two-dimensional (2D) layered hetrometallic structure constructed from one-dimensional Ln-carboxylate chains and pillared Ag(IN) 2 units. The 2D layers are further interlinked through Ag⋯Ag and Ag⋯O(ClO 4-) multiple weak interactions, which form a rare Ag-ClO 4 ribbon in lanthanide-transition metal coordination polymers, to give rise to a three-dimensional supramolecular architecture. Moreover, the luminescent properties of these two compounds have also been investigated at room temperature.

RAPID COMMUNICATION: Study of superstructure II in multiferroic BiMnO3

NASA Astrophysics Data System (ADS)

Ge, Bing-Hui; Li, Fang-Hua; Li, Xue-Ming; Wang, Yu-Mei; Chi, Zhen-Hua; Jin, Chang-Qing

2008-09-01

The crystal structure of the minor phase, named superstructure II, existing in multiferroic compound BiMnO3 has been studied by electron diffraction and high-resolution transmission electron microscopy. Domains of major and minor phases coexisting in BiMnO3 were observed in high-resolution electron microscope images. The unit cell of minor phase was determined to be triclinic with the size 4×4×4 times as large as the distorted perovskite subcell. The [111] and [10bar 1] projected structure maps of the minor phase have been derived from the corresponding images by means of the image processing. A possible rough three-dimensional (3D) structure model was proposed based on the 3D structural information extracted from the two projected structure maps. Since there is no inversion centre in the proposed model, the minor phase may contribute to the ferroelectric property of BiMnO3.

A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex.

PubMed

Qi, Ji; Zhai, Xiang-Sheng; Zhu, Hong-Lin; Lin, Jian-Li

2014-02-01

A tetranuclear Co(III) oxide complex with cubane topology, tetrakis(2,2'-bipyridine-κ(2)N,N')di-μ2-carbonato-κ(4)O:O'-tetra-μ3-oxido-tetracobalt(III) pentadecahydrate, [Co4(CO3)2O4(C10H8N2)4]·15H2O, with an unbounded hydrogen-bonded water layer, has been synthesized by reaction of CoCO3 and 2,2'-bipyridine. The solvent water molecules form a hydrogen-bonded net with tetrameric and pentameric water clusters as subunits. The Co4O4 cubane-like cores are sandwiched between the water layers, which are further stacked into a three-dimensional metallo-supramolecular network.

Nickel-Cobalt Oxide Decorated Three-Dimensional Graphene as an Enzyme Mimic for Glucose and Calcium Detection.

PubMed

Wu, Meiyan; Meng, Shangjun; Wang, Qian; Si, Weili; Huang, Wei; Dong, Xiaochen

2015-09-30

Glucose and calcium ion play key roles in human bodies. The needlelike NiCo2O4 nanostructures are in situ deposited on three-dimensional graphene foam (3DGF) by a facile hydrothermal procedure. The structure and morphology of the hierarchical NiCo2O4/3DGF are characterized by scanning electron microscopy, transmission electron microscopy, and X-ray diffraction. With the self-standing NiCo2O4/3DGF as electrochemical electrode, it can realize the high-sensitivity detections for glucose and calcium ion. The limit of detection can reach 0.38 and 4.45 μM, respectively. In addition, the electrochemical electrode presents excellent selectivity for glucose and calcium ion. This study demonstrates that NiCo2O4/3DGF is a unique and promising material for practical application in both glucose and calcium ion sensing.

Collision efficiency of water in the unimolecular reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): one-dimensional and two-dimensional solutions of the low-pressure-limit master equation.

PubMed

Jasper, Ahren W; Miller, James A; Klippenstein, Stephen J

2013-11-27

The low-pressure-limit unimolecular decomposition of methane, CH4 (+M) ⇆ CH3 + H (+M), is characterized via low-order moments of the total energy, E, and angular momentum, J, transferred due to collisions. The low-order moments are calculated using ensembles of classical trajectories, with new direct dynamics results for M = H2O and new results for M = O2 compared with previous results for several typical atomic (M = He, Ne, Ar, Kr) and diatomic (M = H2 and N2) bath gases and one polyatomic bath gas, M = CH4. The calculated moments are used to parametrize three different models of the energy transfer function, from which low-pressure-limit rate coefficients for dissociation, k0, are calculated. Both one-dimensional and two-dimensional collisional energy transfer models are considered. The collision efficiency for M = H2O relative to the other bath gases (defined as the ratio of low-pressure limit rate coefficients) is found to depend on temperature, with, e.g., k0(H2O)/k0(Ar) = 7 at 2000 K but only 3 at 300 K. We also consider the rotational collision efficiency of the various baths. Water is the only bath gas found to fully equilibrate rotations, and only at temperatures below 1000 K. At elevated temperatures, the kinetic effect of "weak-collider-in-J" collisions is found to be small. At room temperature, however, the use of an explicitly two-dimensional master equation model that includes weak-collider-in-J effects predicts smaller rate coefficients by 50% relative to the use of a statistical model for rotations. The accuracies of several methods for predicting relative collision efficiencies that do not require solving the master equation and that are based on the calculated low-order moments are tested. Troe's weak collider efficiency, βc, includes the effect of saturation of collision outcomes above threshold and accurately predicts the relative collision efficiencies of the nine baths. Finally, a brief discussion is presented of mechanistic details of the energy transfer process, as inferred from the trajectories.

A three-dimensional model of the global ammonia cycle

NASA Astrophysics Data System (ADS)

Dentener, Frank J.; Crutzen, Paul J.

1994-11-01

Using a three-dimensional (3-D) transport model of the troposphere, we calculated the global distributions of ammonia (NH3) and ammonium (NH4(+)), taking into account removal of NH3 on acidic aerosols, in liquid water clouds and by reaction with OH. Our estimated global 10 deg x 10 deg NH3 emission inventory of 45 Tg N-NH3/yr provides a reasonable agreement between calculated wet NH4(+) deposition and measurements and of measured and modeled NH4(+) in aerosols, although in Africa and Asia especially discrepancies exist. NH3 emissions from natural continental ecosystems were calculated applying a canopy compensation point and oceanic NH3 emissions were related to those of DMS (dimethylsulfide). In many regions of the earth, the pH found in rain and cloud water can be attributed to acidity derived from NO, SO2 and DMS emissions and alkalinity from NH3. In the remote lower troposphere, sulfate aerosols are calculated to be almost neutralized to ammonium sulfate (NH4)2SO4, whereas in the middle and upper troposphere, according to our calculations, the aerosol should be more acidic, as a result of the oxidation of DMS and SO2 throughout the troposphere and removal of NH3 on acidic aerosols at lower heights. Although the removal of NH3 by reaction with the OH radical is relatively slow, the intermediate NH2 radical can provide a substantial annual N2O source of 0.9(+0.9/-0.4) Tg, thus contributing by about 5% to estimated global N2O production. The oxidation by OH of NH3 from anthropogenic sources accounts for 10% of the estimated total anthropogenic sources of N2O. This source was not accounted for in previous studies, and is mainly located in the tropics, which have high NH3 and OH concentrations. Biomass burning plumes, containing high NO(x) and NH3 concentrations provide favorable conditions for gas phase N2O production. This source is probably underestimated in this model study, due to the coarse resolution of the 3-D model, and the rather low biomass burning NH3 and NO(x) emissions adopted. The estimate depends heavily on poorly known concentrations of NH3 (and NO(x)) in the tropics, and uncertainties in the rate constants of the reactions NH2 + NO2 yields N2O + H2O (R4), and NH2 + O3 yields NH2O + O2(R7).

Three-dimensional sandwich-structured NiMn2O4@reduced graphene oxide nanocomposites for highly reversible Li-ion battery anodes

NASA Astrophysics Data System (ADS)

Huang, Jiarui; Wang, Wei; Lin, Xirong; Gu, Cuiping; Liu, Jinyun

2018-02-01

A sandwich-structured NiMn2O4@reduced graphene oxide (NiMn2O4@rGO) nanocomposite consisting of ultrathin NiMn2O4 sheets uniformly anchored on both sides of a three-dimensional (3D) porous rGO is presented. The NiMn2O4@rGO nanocomposites prepared through a dipping process combining with a hydrothermal method show a good electrochemical performance including a high reversible capability of 1384 mAh g-1 at 1000 mA g-1 over 1620 cycles, and an superior rate performance. Thus, a full cell consisting of a commercial LiCoO2 cathode and the NiMn2O4@rGO anode delivers a stable capacity of about 1046 mAh g-1 (anode basis) after cycling at 50 mA g-1 for 60 times. It is demonstrated that the 3D porous composite structure accommodates the volume change during the Li+ insertion/extraction process and facilitates the rapid transport of ions and electrons. The high performance would enable the presented NiMn2O4@rGO nanocomposite a promising anode candidate for practical applications in Li-ion batteries.

Refinement and Validation of a Three-Dimensional Head-Spine Model

DTIC Science & Technology

1978-08-01

0- N 0.2 / 20 4.0 60 10 rO td /sec 3.2 6.4 9.5 15, Hz PREQJ ENCY Figure 3.5. lm".~dance zuva tG. the SSMN Vithout buttocks; ’I) exper~imental curve of...Neck 8.45 132 32 64.89- 142 5 Forces in dynes x 07 Moments in dyne-cm x 107 ’rime in milliseconds 123 JAJ 0 c -4 caU t~.-4 cot 12 44 2 t,.>.. - - 2

Evidence for coexisting magnetic order in frustrated three-dimensional honeycomb iridates Li2IrO3

NASA Astrophysics Data System (ADS)

Breznay, Nicholas; Ruiz, Alejandro; Frano, Alex; Analytis, James

The search for unconventional magnetism has found a fertile hunting ground in 5d iridium oxide (iridate) materials. The competition between coulomb, spin-orbit, and crystal field energy scales in honeycomb iridates leads to a quantum magnetic system with localized spin-1/2 moments communicating through spin-anisotropic Kitaev exchange interactions. Although early and ongoing work has focused on layered two-dimensional honeycomb compounds such as Na2IrO3 and a 4d analog, RuCl3, recently discovered polytypes of Li2IrO3 take on three-dimensional honeycomb structures. Bulk thermodynamic studies, as well as recent resonant x-ray diffraction and absorption spectroscopy experiments, have uncovered a rich phase diagram for these three-dimensional honeycomb iridates. Low temperature incommensurate and commensurate magnetic orders can be stabilized by tuning the applied magnetic field, displaying a delicate coexistence that signals highly frustrated magnetism.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Yixia, E-mail: renyixia1@163.com; Chai, Hongmei; Tang, Long

Three novel coordination polymers, namely, [Cd(2-Hstp)(1,4-bbi)(H{sub 2}O){sub 2}]·3H{sub 2}O (1), [Cd{sub 1.5}(2-stp)(1,4-bbi)(H{sub 2}O){sub 2}]·H{sub 2}O (2) and [Zn{sub 2}(2-stp)(μ{sub 2}-OH)(1,4-bbi){sub 1.5}(H{sub 2}O)]·6H{sub 2}O (3) (2-H{sub 3}stp is equal to 2-sulfoterephthalate and 1,4-bisbenzimidazole is equal to 1,4-bbi), have been synthesized by hydrothermal reaction. The structural analyses show that 1 and 2 possess different structural features despite the same raw materials, which are 1D chain structure featuring 6-member-water H-bonds cluster and 3D bbi-pillared wavy-like layer framework, respectively. As changing the metal ion to zinc ion, 3 exhibits 3D stp-pillared layer architecture, which discovers the effect of the central metal ions on themore » formation of metal–organic frameworks. The fluorescence studies show that the emissions of the coordination polymers are attributed to the ligand π–π* transition, which means they could be potential fluorescence materials. - Graphical abstract: Three new Cd{sup II}/Zn{sup II} 2-sulfoterephthalate (2-H{sub 3}stp) complexes with 1,4-bisbenzimidazole (1,4-bbi) are described. Complex 1 exhibits one-dimensional chain-like structure, 2 is a three-dimensional bbi-pillared wavy-like layer framework, while 3 is a three-dimensional stp-pillared layer architecture. Fluorescence spectra exhibit the π–π* transition of two organic ligands. - Highlights: • Three Cd{sup II}/Mn{sup II} 2-sulfoterephthalate complexes containing 1,4-bisbenzimidazole. • Different structural features despite the same raw materials for 1 and 2. • Fluorescence spectra exhibit the π–π* transition of organic ligands.« less

Soft-template construction of three-dimensionally ordered inverse opal structure from Li2FeSiO4/C composite nanofibers for high-rate lithium-ion batteries

NASA Astrophysics Data System (ADS)

Li, Donglin; Zhang, Wei; Sun, Ru; Yong, Hong-Tuan-Hua; Chen, Guangqi; Fan, Xiaoyong; Gou, Lei; Mao, Yiyang; Zhao, Kun; Tian, Miao

2016-06-01

Exploring a new method to fabricate small-sized nanofibers is essential to achieve superior performances for energy conversion and storage devices. Here, a novel soft-template strategy is developed to synthesize a three-dimensionally ordered macroporous (3DOM) architecture constructed from small-sized nanofibers. The effectiveness of a nanofiber-assembled three-dimensional inverse opal material as an electrode for high-rate lithium-ion batteries is demonstrated. The small-sized Li2FeSiO4/C composite nanofibers with a diameter of 20-30 nm are grown by employing a tri-block copolymer P123 as a structure directing agent. Accordingly, the macro-mesoporous hierarchical 3DOM architecture constructed from Li2FeSiO4/C nanofibers is further templated from P123 for the nanofibers and a polystyrene colloidal crystal array for the 3DOM architecture. We find that the thermal stability of the nanofiber morphology depends on the self-limited growth of Li2FeSiO4 nanocrystals in a crystalline-amorphous hybrid. As a cathode for a lithium-ion battery, the 3D hierarchical macro-mesoporous cathodes exhibit outstanding high-rate and ultralong-life performances with a capacity retention of 84% after 1500 cycles at 5 C in the voltage window of 1.5-4.5 V, which is greatly improved compared with a simple 3DOM Li2FeSiO4/C nanocomposite.Exploring a new method to fabricate small-sized nanofibers is essential to achieve superior performances for energy conversion and storage devices. Here, a novel soft-template strategy is developed to synthesize a three-dimensionally ordered macroporous (3DOM) architecture constructed from small-sized nanofibers. The effectiveness of a nanofiber-assembled three-dimensional inverse opal material as an electrode for high-rate lithium-ion batteries is demonstrated. The small-sized Li2FeSiO4/C composite nanofibers with a diameter of 20-30 nm are grown by employing a tri-block copolymer P123 as a structure directing agent. Accordingly, the macro-mesoporous hierarchical 3DOM architecture constructed from Li2FeSiO4/C nanofibers is further templated from P123 for the nanofibers and a polystyrene colloidal crystal array for the 3DOM architecture. We find that the thermal stability of the nanofiber morphology depends on the self-limited growth of Li2FeSiO4 nanocrystals in a crystalline-amorphous hybrid. As a cathode for a lithium-ion battery, the 3D hierarchical macro-mesoporous cathodes exhibit outstanding high-rate and ultralong-life performances with a capacity retention of 84% after 1500 cycles at 5 C in the voltage window of 1.5-4.5 V, which is greatly improved compared with a simple 3DOM Li2FeSiO4/C nanocomposite. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07783d

Three-Dimensional Ordered Macroporous FePO4 as High-Efficiency Catalyst for Rechargeable Li-O2 Batteries.

PubMed

Li, Chao; Guo, Ziyang; Pang, Ying; Sun, Yunhe; Su, Xiuli; Wang, Yonggang; Xia, Yongyao

2016-11-23

The Li-O 2 battery is receiving much recent attention because of its superhigh theoretical energy density. However, its performance is limited by the irreversible formation/decomposition of Li 2 O 2 on the cathode and the undesired electrolyte decomposition. In this work, low-cost three-dimensional ordered macroporous (3DOM) FePO 4 is synthesized by using polystyrene (PS) spheres template in a facile experimental condition and applied as a high-efficiency catalyst for rechargeable Li-O 2 batteries, including good rate performance, high specific capacity, and perfect cycling stability. The superior performances can be attributed to the unique structure of 3DOM FePO 4 cathodes, which can provide an efficient buffer space for O 2 /Li 2 O 2 conversion. In addition, it is demonstrated that the Li + intercalation/deintercalation behavior of 3DOM FePO 4 in ether-based electrolyte can contribute to capacity for Li-O 2 batteries over cycling. As a result, when there is no O 2 in the environment, the Li-O 2 cell can also be operated as a rechargeable Li-FePO 4 cell with a perfect cycle capability.

Hierarchical honeycomb-like Co3O4 pores coating on CoMoO4 nanosheets as bifunctional efficient electrocatalysts for overall water splitting

NASA Astrophysics Data System (ADS)

Pei, Zhihao; Xu, Li; Xu, Wei

2018-03-01

Efficient electrocatalytic water splitting is one of the most effective ways to solve the global energy crisis. In this paper, we report on a novel self-assembled hierarchical structure of Co3O4/CoMoO4 grown in situ on a bare nickel foam. The unique, three-dimensional honeycomb-like Co3O4 pores were constructed from one-dimensional nanowires and coated on two-dimensional CoMoO4 nanosheets structures grown on nickel foam. The synthesis involved a step-wise solvothermal method followed by an annealing treatment. Benefiting from the synergistic effect of the hierarchical nanostructures, the materials had more reaction active sites and a smaller electron transfer impedance, and they exhibited excellent electrocatalytic performances for the HER and OER of 143 and 244 mV, respectively, at 10 mA cm-2 in an alkaline solution. Furthermore, the materials remained stable during the long electrolysis period, over 10 h, presenting promising application prospects in the field of electrocatalytic water splitting.

Absence of long-range order in the frustrated magnet SrDy2O4 due to trapped defects from a dimensionality crossover

NASA Astrophysics Data System (ADS)

Gauthier, N.; Fennell, A.; Prévost, B.; Uldry, A.-C.; Delley, B.; Sibille, R.; Désilets-Benoit, A.; Dabkowska, H. A.; Nilsen, G. J.; Regnault, L.-P.; White, J. S.; Niedermayer, C.; Pomjakushin, V.; Bianchi, A. D.; Kenzelmann, M.

2017-04-01

Magnetic frustration and low dimensionality can prevent long-range magnetic order and lead to exotic correlated ground states. SrDy2O4 consists of magnetic Dy3 + ions forming magnetically frustrated zigzag chains along the c axis and shows no long-range order to temperatures as low as T =60 mK. We carried out neutron scattering and ac magnetic susceptibility measurements using powder and single crystals of SrDy2O4 . Diffuse neutron scattering indicates strong one-dimensional (1D) magnetic correlations along the chain direction that can be qualitatively accounted for by the axial next-nearest-neighbor Ising model with nearest-neighbor and next-nearest-neighbor exchange J1=0.3 meV and J2=0.2 meV, respectively. Three-dimensional (3D) correlations become important below T*≈0.7 K. At T =60 mK, the short-range correlations are characterized by a putative propagation vector k1 /2=(0 ,1/2 ,1/2 ) . We argue that the absence of long-range order arises from the presence of slowly decaying 1D domain walls that are trapped due to 3D correlations. This stabilizes a low-temperature phase without long-range magnetic order, but with well-ordered chain segments separated by slowly moving domain walls.

Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects.

PubMed

Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus

2016-06-01

The reactions of a flexible ligand hexakis(3-pyridyloxy)cyclotriphosphazene (HPCP) with a variety of silver(I) salts (AgX; X = NO3(-), PF6(-), ClO4(-), CH3PhSO3(-), BF4(-) and CF3SO3(-)) afforded six silver(I) coordination polymers, namely {[Ag2(HPCP)]·(NO3)2·H2O}n (1), {[Ag2(HPCP)(CH3CN)]·(PF6)2}n (2), {[Ag2(HPCP)(CH3CN)]·(ClO4)2}n (3), [Ag3(HPCP)(CH3PhSO3)3]n (4), [Ag2(HPCP)(CH3CN)(BF4)2]n (5) and {[Ag(HPCP)]·(CF3SO3)}n (6). All of the isolated crystalline compounds were structurally determined by X-ray crystallography. Changing the counteranions in the reactions, which were conducted under similar conditions of M/L ratio (1:1), temperature and solvent, resulted in structures with different types of topologies. In complexes (1)-(6), the ligand HPCP shows different coordination modes with Ag(I) ions giving two-dimensional layered structures and three-dimensional frameworks with different topologies. Complex (1) displays a new three-dimensional framework adopting a (3,3,6)-connected 3-nodal net with point symbol {4.6(2)}2{4(2).6(10).8(3)}. Complexes (2) and (3) are isomorphous and have a two-dimensional layered structure showing the same 3,6L60 topology with point symbol {4.2(6)}2{4(8).6(6).8}. Complex (4) is a two-dimensional structure incorporating short Ag...Ag argentophilic interactions and has a uninodal 4-connected sql/Shubnikov tetragonal plane net with {4(4).6(2)} topology. Complex (5) exhibits a novel three-dimensional framework and more suprisingly contains twofold interpenetrated honeycomb-like networks, in which the single net has a trinodal (2,3,5)-connected 3-nodal net with point symbol {6(3).8(6).12}{6(3)}{8}. Complex (6) crystallizes in a trigonal crystal system with the space group R\\bar 3 and possesses a three-dimensional polymeric structure showing a binodal (4,6)-connected fsh net with the point symbol (4(3).6(3))2.(4(6).6(6).8(3)). The effect of the counteranions on the formation of coordination polymers is discussed in this study.

The [(AI 2O 3) 2] - Anion Cluster: Electron Localization-Delocalization Isomerism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sierka, Marek; Dobler, Jens; Sauer, Joachim

2009-10-05

Three-dimensional bulk alumina and its two-dimensional thin films show great structural diversity, posing considerable challenges to their experimental structural characterization and computational modeling. Recently, structural diversity has also been demonstrated for zerodimensional gas phase aluminum oxide clusters. Mass-selected clusters not only make systematic studies of the structural and electronic properties as a function of size possible, but lately have also emerged as powerful molecular models of complex surfaces and solid catalysts. In particular, the [(Al 2O 3) 3-5] + clusters were the first example of polynuclear maingroup metal oxide cluster that are able to thermally activate CH 4. Over themore » past decades gas phase aluminum oxide clusters have been extensively studied both experimentally and computationally, but definitive structural assignments were made for only a handful of them: the planar [Al 3O 3] - and [Al 5O 4] - cluster anions, and the [(Al 2O 3) 1-4(AlO)] + cluster cations. For stoichiometric clusters only the atomic structures of [(Al 2O 3) 4] +/0 have been nambiguously resolved. Here we report on the structures of the [(Al 2O 3) 2] -/0 clusters combining photoelectron spectroscopy (PES) and quantum chemical calculations employing a genetic algorithm as a global optimization technique. The [(Al 2O 3) 2] - cluster anion show energetically close lying but structurally distinct cage and sheet-like isomers which differ by delocalization/localization of the extra electron. The experimental results are crucial for benchmarking the different computational methods applied with respect to a proper description of electron localization and the relative energies for the isomers which will be of considerable value for future computational studies of aluminum oxide and related systems.« less

Two- and three-dimensional cadmium-organic frameworks with trimesic acid and 4,4'-trimethylenedipyridine.

PubMed

Almeida Paz, Filipe A; Klinowski, Jacek

2004-06-28

Three novel cadmium-organic frameworks built-up from 1,3,5-benzenetricarboxylate anions (HXBTC(x-3)) and 4,4'-trimethylenedipyridine (TMD) have been hydrothermally synthesized, and characterized using single-crystal X-ray diffraction, thermoanalytical measurements, elemental analysis, and IR and Raman spectroscopies: [Cd(HBTC)(TMD)(2)].8.5H(2)O (I), [Cd(HBTC)(TMD)(H(2)O)].4.5H(2)O (II), and [Cd(2)(BTC)(TMD)(2)(NO(3))].3H(2)O (III), with structures I and II being isolated as a mixture of crystals. Structure I contains an undulating infinite two-dimensional [Cd(HBTC)(TMD)(2)] framework, with a (4,4) topology and rectangular pores, ca. 3.4 x 11.0 A in cross-section, distributed in a herringbone manner. The crystal structure of I is obtained by parallel packing of this 2D framework in an [ABAB.] fashion. Compound II has a porous 3D diamondoid framework with channels running in several directions of the unit cell, which allows 2-fold interpenetration to occur. The most prominent channels are distributed in a brick-wall fashion along the c axis and have a cross-section of ca. 3.2 x 13.2 A. Structure III can be seen as the three-dimensional assembly of binuclear secondary building units (SBU), which leads to a compact, neutral, and coordinatively bonded eight-connected framework, [Cd(2)(BTC)(TMD)(2)(NO(3))], exhibiting an unusual 3(6)4(22) topology. The increased flexibility of the TMD ligands (brought about by the three methylene groups between the two 4-pyridyl rings) can lead, for the same reactive system, to a large variety of crystal architectures.

Synthesis, crystal structure and characterization of chiral, three-dimensional anhydrous potassium tris(oxalato)ferrate(III)

NASA Astrophysics Data System (ADS)

Saritha, A.; Raju, B.; Ramachary, M.; Raghavaiah, P.; Hussain, K. A.

2012-11-01

The synthesis, crystal structure and physical properties of chiral, three-dimensional anhydrous potassium tris(oxalato)ferrate(III) [K3Fe(C2O4)3] are described. X-ray analysis reveals that the compound crystallized in the chiral space group P4132 of cubic system with a=b=c=13.5970(2), Z=4. The structure of the complex consists of infinite anionic [Fe(C2O4)3]3- units with distorted octahedral environment of iron surrounded by six oxygen atoms of three oxalato groups. The anionic units are interlinked through K+ ions of three different coordination environments of distorted octahedral, bicapped trigonal prismatic and trigonal prismatic yielding a three-dimensional motif. The two broad absorption bands at 644 and 924 nm from UV-vis-NIR transmittance spectra were ascribed to a ligand-to-metal charge transfer. The room temperature crystalline EPR spectra indicate the high-spin (S=5/2) of Fe(III) ion. The vibrating sample magnetometer measurement shows the paramagnetic nature at room temperature. Thermal studies of the compound confirm the absence of water molecule.

Three-Dimensional NiCo2O4@Polypyrrole Coaxial Nanowire Arrays on Carbon Textiles for High-Performance Flexible Asymmetric Solid-State Supercapacitor.

PubMed

Kong, Dezhi; Ren, Weina; Cheng, Chuanwei; Wang, Ye; Huang, Zhixiang; Yang, Hui Ying

2015-09-30

In this article, we report a novel electrode of NiCo2O4 nanowire arrays (NWAs) on carbon textiles with a polypyrrole (PPy) nanosphere shell layer to enhance the pseudocapacitive performance. The merits of highly conductive PPy and short ion transport channels in ordered NiCo2O4 mesoporous nanowire arrays together with the synergistic effect between NiCo2O4 and PPy result in a high specific capacitance of 2244 F g(-1), excellent rate capability, and cycling stability in NiCo2O4/PPy electrode. Moreover, a lightweight and flexible asymmetric supercapacitor (ASC) device is successfully assembled using the hybrid NiCo2O4@PPy NWAs and activated carbon (AC) as electrodes, achieving high energy density (58.8 W h kg(-1) at 365 W kg(-1)), outstanding power density (10.2 kW kg(-1) at 28.4 W h kg(-1)) and excellent cycling stability (∼89.2% retention after 5000 cycles), as well as high flexibility. The three-dimensional coaxial architecture design opens up new opportunities to fabricate a high-performance flexible supercapacitor for future portable and wearable electronic devices.

Water linked 3D coordination polymers: Syntheses, structures and applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Suryabhan, E-mail: sbs.bhu@gmail.com; Bhim, Anupam

2016-12-15

Three new coordination polymers (CPs) based on Cd and Pb, [Cd(OBA)(μ-H{sub 2}O)(H{sub 2}O)]{sub n}1, [Pb(OBA)(μ-H{sub 2}O)]{sub n}2 [where OBA=4,4’-Oxybis(benzoate)] and [Pb(SDBA)(H{sub 2}O)]{sub n}.1/4DMF 3 (SDBA=4,4’-Sulfonyldibenzoate), have been synthesized and characterized. The single crystal structural studies reveal that CPs 1 and 2 have three dimensional structure. A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. Compound 3 has a supramolecular 3D structure involving water molecule and hydrogen bonds. A structural transformation is observed when 3 was heated at 100 °C or kept in methanol, forming [Pb(SDBA)]{sub n}4. Compound 4 ismore » used as supporting matrix for palladium nanoparticles, PdNPs@4. The PdNPs@4 exhibits good catalytic activity toward the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) in the presence of NaBH{sub 4} at room temperature. Luminescence studies revealed that all CPs could be an effective sensor for nitroaromatic explosives. - Graphical abstract: Three new CPs based on Cd and Pb, have been synthesized and characterized. A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. One of the CP is used as supporting matrix for palladium nanoparticles, PdNPs@4. The PdNPs@4 exhibits good catalytic activity toward the reduction of 4-nitrophenol. Luminescence studies shown that all CPs could be an effective sensor for nitroaromatic explosives. - Highlights: • Three new CPs based on Cd and Pb, have been synthesized and characterized. • A water molecule bridges two metal centres which appears to the responsible for the dimensionality increase from 2D to 3D. • One of the CP is used as supporting matrix for palladium nanoparticles, PdNPs@4. • Luminescence studies shown that all CPs could be an effective sensor for nitroaromatic explosives.« less

Threefold interweaving of (4,4) nets built from R(10)10(58) rings inthe hydrogen-bonded adduct 1,4-diazabicyclo

PubMed

Burchell; Ferguson; Lough; Glidewell

2000-09-01

The 1:1 adduct of 1,4-diazabicyclo[2.2.2]octane and 5-hydroxyisophthalic acid is a salt, [H(C(6)H(12)N(2))](+). [HOC(6)H(3)(COOH)COO](-) or C(6)H(13)N(2)(+).C(8)H(5)O(5)(-). The ions are linked by three types of hydrogen bond, i.e. N-H.O, O-H.O and O-H.N, into continuous two-dimensional (4,4) nets built from a single type of R(10)(10)(58) ring. Six independent sheets of this type make up the structure and these are interwoven in sets of three.

Computational materials design of attractive Fermion system with large negative effective Ueff in the hole-doped Delafossite of CuAlO2, AgAlO2 and AuAlO2: Charge-excitation induced Ueff < 0

NASA Astrophysics Data System (ADS)

Nakanishi, A.; Fukushima, T.; Uede, H.; Katayama-Yoshida, H.

2015-12-01

On the basis of general design rules for negative effective U(Ueff) systems by controlling purely-electronic and attractive Fermion mechanisms, we perform computational materials design (CMD®) for the negative Ueff system in hole-doped two-dimensional (2D) Delafossite CuAlO2, AgAlO2 and AuAlO2 by ab initio calculations with local density approximation (LDA) and self-interaction corrected-LDA (SIC-LDA). It is found that the large negative Ueff in the hole-doped attractive Fermion systems for CuAlO2 (UeffLDA = - 4.53 eV and UeffSIC-LDA = - 4.20 eV), AgAlO2 (UeffLDA = - 4.88 eV and UeffSIC-LDA = - 4.55 eV) and AuAlO2 (UeffLDA = - 4.14 eV and UeffSIC-LDA = - 3.55 eV). These values are 10 times larger than that in hole-doped three-dimensional (3D) CuFeS2 (Ueff = - 0.44 eV). For future calculations of Tc and phase diagram by quantum Monte Carlo simulations, we propose the negative Ueff Hubbard model with the anti-bonding single π-band model for CuAlO2, AgAlO2 and AuAlO2 using the mapped parameters obtained from ab initio electronic structure calculations. Based on the theory of negative Ueff Hubbard model (Noziéres and Schmitt-Rink, 1985), we discuss |Ueff| dependence of superconducting critical temperature (Tc) in the 2D Delafossite of CuAlO2, AgAlO2 and AuAlO2 and 3D Chalcopyrite of CuFeS2, which shows the interesting chemical trend, i.e., Tc increases exponentially (Tc ∝ exp [ - 1 / | Ueff | ]) in the weak coupling regime | Ueff(- 0.44 eV) | < W(∼ 2 eV) (where W is the band width of the negative Ueff Hubbard model) for the hole-doped CuFeS2, and then Tc goes through a maximum when | Ueff(- 4.88 eV , - 4.14 eV) | ∼ W(2.8 eV , 3.5 eV) for the hole-doped AgAlO2 and AuAlO2, and finally Tc decreases with increasing |Ueff| in the strong coupling regime, where | Ueff(- 4.53 eV) | > W(1.7 eV) , for the hole-doped CuAlO2.

8-Hy­droxy­quinolin-1-ium hydrogen sulfate monohydrate

PubMed Central

Damous, Maamar; Dénès, George; Bouacida, Sofiane; Hamlaoui, Meriem; Merazig, Hocine; Daran, Jean-Claude

2013-01-01

In the crystal structure of the title salt hydrate, C9H8NO+·HSO4 −·H2O, the quinoline N—H atoms are hydrogen bonded to the bis­ulfate anions. The bis­ulfate anions and water mol­ecules are linked together by O—H⋯O hydrogen-bonding inter­actions. The cations and anions form separate layers alternating along the c axis, which are linked by N—H⋯O and O—H⋯O hydrogen bonds into a two-dimensional network parallel to (100). Further O—H⋯O contacts connect these layers, forming a three-dimensional network, in which two R 4 4(12) rings and C 2 2(13) infinite chains can be identified. PMID:24427083

S = 1 on a Diamond Lattice in NiRh2O4

NASA Astrophysics Data System (ADS)

Chamorro, Juan; McQueen, Tyrel

An S = 1 system has the potential of rich physics, and has been the subject of intense theoretical work. Extensive work has been done on one-dimensional and two-dimensional S = 1 systems, yet three dimensional systems remain elusive. Experimental realizations of three-dimensional S = 1, however, are limited, and no system to date has been found to genuinely harbor this. Recent theoretical work suggests that S = 1 on a diamond lattice would enable a novel topological paramagnet state, generated by fluctuating Haldane chains within the structure, with topologically protected end states. Here we present data on NiRh2O4, a tetragonal spinel that has a structural phase transition from cubic to tetragonal at T = 380 K. High resolution XRD shows it to have a tetragonally distorted spinel structure, with Ni2+ (d8, S = 1) on the tetrahedral, diamond sublattice site. Magnetic susceptibility and specific heat measurements show that it does not order magnetically down to T = 0.1 K. Nearest neighbor interactions remain the same despite the cubic to tetragonal phase transition. Comparison to theoretical models indicate that this system might fulfill the requirements necessary to have both highly entangled and topological behaviors. IQM Is Funded by US Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, under Grant No. DE-FG02-08ER46544.

Synthesis, growth, structural and optical studies of a new organic three dimensional framework: 4-(aminocarbonyl)pyridine 4-(aminocarbonyl)pyridinium hydrogen L-malate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vijayalakshmi, A.; Vidyavathy, B., E-mail: vidyavathybalraj@gmail.com; Peramaiyan, G.

2017-02-15

4-(aminocarbonyl)pyridine 4-(aminocarbonyl)pyridinium hydrogen L-malate [(4ACP)(4ACP).(LM)] a new organic nonlinear optical (NLO) crystal was grown by the slow evaporation method. Single crystal X-ray diffraction analysis revealed that the [(4ACP)(4ACP).(LM)] crystal belongs to monoclinic crystal system, space group P2{sub 1}/n, with a three dimensional network. Thermogravimetry (TG) and differential thermal (DT) analyses showed that [(4ACP)(4ACP).(LM)] is thermally stable up to 165 °C. The optical transmittance window and the lower cut-off wavelength of [(4ACP)(4ACP).(LM)] were found out by UV–vis–NIR spectral study. The molecular structure of [(4ACP)(4ACP).(LM)] was further confirmed by FTIR spectral studies. The relative dielectric permittivity and dielectric loss were determined asmore » function of frequency and temperature. The third order nonlinear optical property of [(4ACP)(4ACP).(LM)] was studied by the Z-scan technique using a 532 nm diode pumped CW Nd:YAG laser. Nonlinear refractive index, nonlinear absorption coefficient and third order nonlinear susceptibility of the grown crystal were found to be 7.38×10{sup −8} cm{sup 2}/W, 0.08×10{sup −4} cm/W and 5.36×10{sup −6} esu, respectively. The laser damage threshold value is found to be 1.75 GW/cm{sup 2} - Graphical abstract: In the crystal structure of the title complex, the asymmetric unit contains one hydrogen L-malate anion, 4-(aminocarbonyl)pyridinium cation and a neutral isonicotinamide molecule. It is stabilized by intermolecular N-H…O, C-H…O and O-H…O hydrogen bonds which generate a three dimensional network.« less

High performance supercapacitors based on three-dimensional ultralight flexible manganese oxide nanosheets/carbon foam composites

NASA Astrophysics Data System (ADS)

He, Shuijian; Chen, Wei

2014-09-01

The syntheses and capacitance performances of ultralight and flexible MnO2/carbon foam (MnO2/CF) hybrids are systematically studied. Flexible carbon foam with a low mass density of 6.2 mg cm-3 and high porosity of 99.66% is simply obtained by carbonization of commercially available and low-cost melamine resin foam. With the high porous carbon foam as framework, ultrathin MnO2 nanosheets are grown through in situ redox reaction between KMnO4 and carbon foam. The three-dimensional (3D) MnO2/CF networks exhibit highly ordered hierarchical pore structure. Attributed to the good flexibility and ultralight weight, the MnO2/CF nanomaterials can be directly fabricated into supercapacitor electrodes without any binder and conductive agents. Moreover, the pseudocapacitance of the MnO2 nanosheets is enhanced by the fast ion diffusion in the three-dimensional porous architecture and by the conductive carbon foam skeleton as well as good contact of carbon/oxide interfaces. Supercapacitor based on the MnO2/CF composite with 3.4% weight percent of MnO2 shows a high specific capacitance of 1270.5 F g-1 (92.7% of the theoretical specific capacitance of MnO2) and high energy density of 86.2 Wh kg-1. The excellent capacitance performance of the present 3D ultralight and flexible nanomaterials make them promising candidates as electrode materials for supercapacitors.

Ferromagnetic Peierls insulator state in A Mg4Mn6O15(A =K ,Rb ,Cs )

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Sugimoto, K.; Ohta, Y.; Tanaka, Y.; Sato, H.

2018-04-01

Using the density-functional-theory-based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides A Mg4Mn6O15(A =K ,Rb ,Cs ) , which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a 2 p orbital of O and a 3 d orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.

Synthesis, structure and photoluminescence properties of amine-templated open-framework bismuth sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marri, Subba R.; Behera, J.N., E-mail: jnbehera@niser.ac.in

2014-02-15

Two organically-templated bismuth sulfates of the compositions, [C{sub 6}N{sub 2}H{sub 14}] [Bi(SO{sub 4}){sub 2}(NO{sub 3})], (1) and [C{sub 4}N{sub 2}H{sub 12}]{sub 4}[Bi{sub 4}(SO{sub 4}){sub 10}(H{sub 2}O){sub 4}], (2), with open architecture have been synthesized and their structures determined by single crystal X-ray diffraction. 1 has a corrugated layered structure with 8-membered aperture wherein the SO{sub 4} tetrahedra and the BiO{sub 8} polyhedra join together to form (4, 4) net sheets of the metal centers while 2 has a three-dimensional structure possessing 8- and 12-membered channels. Both the compounds show good fluorescence properties exhibiting blue luminescence. Time-resolved fluorescence behavior of 1more » and 2 shows mean fluorescence life time of 0.9 and 1.0 ns, respectively. - Graphical abstract: Two open-framework bismuth sulfates with the layered and three-dimensional structures have been synthesized and characterized. Both the compounds show good fluorescence properties exhibiting blue luminescence. Display Omitted - Highlights: • Two organically-templated bismuth sulfates with open architecture have been synthesized and characterized. • One has a corrugated layered structure while the other one has a three-dimensional structure possessing channels. • They are novel in that open-framework three-dimensional main group metal sulfates are first to be reported. • They show good fluorescence properties exhibiting blue luminescence.« less

Sensitive electrochemical nonenzymatic glucose sensing based on anodized CuO nanowires on three-dimensional porous copper foam

NASA Astrophysics Data System (ADS)

Li, Zhenzhen; Chen, Yan; Xin, Yanmei; Zhang, Zhonghai

2015-11-01

In this work, we proposed to utilize three-dimensional porous copper foam (CF) as conductive substrate and precursor of in-situ growth CuO nanowires (NWs) for fabricating electrochemical nonenzymatic glucose sensors. The CF supplied high surface area due to its unique three-dimensional porous foam structure, and thus resulted in high sensitivity for glucose detection. The CuO NWs/CF based nonenzymatic sensors presented reliable selectivity, good repeatability, reproducibility, and stability. In addition, the CuO NWs/CF based nonenzymatic sensors have been employed for practical applications, and the glucose concentration in human serum was measured to be 4.96 ± 0.06 mM, agreed well with the value measured from the commercial available glucose sensor in hospital, and the glucose concentration in saliva was also estimated to be 0.91 ± 0.04 mM, which indicated that the CuO NWs/CF owned the possibility for noninvasive glucose detection. The rational design of CuO NWs/CF provided an efficient strategy for fabricating of electrochemical nonenzymatic biosensors.

Sensitive electrochemical nonenzymatic glucose sensing based on anodized CuO nanowires on three-dimensional porous copper foam

PubMed Central

Li, Zhenzhen; Chen, Yan; Xin, Yanmei; Zhang, Zhonghai

2015-01-01

In this work, we proposed to utilize three-dimensional porous copper foam (CF) as conductive substrate and precursor of in-situ growth CuO nanowires (NWs) for fabricating electrochemical nonenzymatic glucose sensors. The CF supplied high surface area due to its unique three-dimensional porous foam structure, and thus resulted in high sensitivity for glucose detection. The CuO NWs/CF based nonenzymatic sensors presented reliable selectivity, good repeatability, reproducibility, and stability. In addition, the CuO NWs/CF based nonenzymatic sensors have been employed for practical applications, and the glucose concentration in human serum was measured to be 4.96 ± 0.06 mM, agreed well with the value measured from the commercial available glucose sensor in hospital, and the glucose concentration in saliva was also estimated to be 0.91 ± 0.04 mM, which indicated that the CuO NWs/CF owned the possibility for noninvasive glucose detection. The rational design of CuO NWs/CF provided an efficient strategy for fabricating of electrochemical nonenzymatic biosensors. PMID:26522446

dl-Asparaginium nitrate

PubMed Central

Moussa Slimane, Nabila; Cherouana, Aouatef; Bendjeddou, Lamia; Dahaoui, Slimane; Lecomte, Claude

2009-01-01

In the title compound, C4H9N2O3 +·NO3 −, alternatively called (1RS)-2-carbamoyl-1-carboxy­ethanaminium nitrate, the asymmetric unit comprises one asparaginium cation and one nitrate anion. The strongest cation–cation O—H⋯O hydrogen bond in the structure, together with other strong cation–cation N—H⋯O hydrogen bonds, generates a succession of infinite chains of R 2 2(8) rings along the b axis. Additional cation–cation C—H⋯O hydrogen bonds link these chains into two-dimensional layers formed by alternating R 4 4(24) and R 4 2(12) rings. Connections between these layers are provided by the strong cation–anion N—H⋯O hydrogen bonds, as well as by one weak C—H⋯O inter­action, thus forming a three-dimensional network. Some of the cation–anion N—H⋯O hydrogen bonds are bifurcated of the type D—H⋯(A 1,A 2). PMID:21577586

Three-dimensionally ordered macroporous Li2FeSiO4/C composite as a high performance cathode for advanced lithium ion batteries

NASA Astrophysics Data System (ADS)

Ding, Zhengping; Liu, Jiatu; Ji, Ran; Zeng, Xiaohui; Yang, Shuanglei; Pan, Anqiang; Ivey, Douglas G.; Wei, Weifeng

2016-10-01

Li2MSiO4 (M = Mn, Fe, Co, Ni, et al.) has received great attention because of the theoretical possibility to reversibly deintercalate two Li+ ions from the structure. However, the silicates still suffer from low electronic conductivity, sluggish lithium ion diffusion and structural instability upon deep cycling. In order to solve these problems, a "hard-soft" templating method has been developed to synthesize three-dimensionally ordered macroporous (3DOM) Li2FeSiO4/C composites. The 3DOM Li2FeSiO4/C composites show a high reversible capacity (239 mAh g-1) with ∼1.50 lithium ion insertion/extraction, a capacity retention of nearly 100% after 420 cycles and excellent rate capability. The enhanced electrochemical performance is ascribed to the interconnected carbon framework that improves the electronic conductivity and the 3DOM structure that offers short Li ion diffusion pathways and restrains volumetric changes.

3D coordination polymers with nitrilotriacetic and 4,4'-bipyridyl mixed ligands: structural variation based on dinuclear or tetranuclear subunits assisted by Na-O and/or O-H...O interactions.

PubMed

Lü, Xing-Qiang; Jiang, Ji-Jun; Chen, Chun-Long; Kang, Bei-Sheng; Su, Cheng-Yong

2005-06-27

The reactions of Cu(II) with the mixed nitrilotriacetic acid (H3NTA) and 4,4'-bipyridyl (4,4'-bpy) ligands in different metal-to-ligand ratios in the presence of NaOH and NaClO4 afforded two complexes, Na3[Cu2(NTA)2(4,4'-bpy)]ClO4 x 5H2O (1) and [Cu2(NTA) (4,4'-bpy)2]ClO4 x 4H2O (2). The two complexes have been characterized by elemental analysis, IR, XRD, and single-crystal X-ray diffraction. 1 contains a basic doubly negatively charged [Cu2(NTA)2(4,4'-bpy)]2- dinuclear unit which was further assembled via multiple Na-O and O-H...O interactions into a three-dimensional (3D) pillared-layer structure. 2 features a two-dimensional (2D) undulated brick-wall architecture containing a basic doubly positively charged [Cu4(NTA)2(4,4'-bpy)2]2+ tetranuclear unit. The 2D network possesses large cavities hosting guest molecules and was further assembled via O-H...O hydrogen bonds into a 3D structure with several channels running in different directions.

Decaaquabis(μ3-4-hydroxypyridine-2,6-dicarboxylato)bis(4-hydroxypyridine-2,6-dicarboxylato)tetramanganese(II) 3.34-hydrate: a new three-dimensional open metal-organic framework based on a tetranuclear Mn(II) complex of chelidamic acid and undecameric stitching water clusters.

PubMed

Mirzaei, M; Lippolis, V; Eshtiagh-Hosseini, H; Mahjoobizadeh, M

2012-01-01

4-Hydroxypyridine-2,6-dicarboxylic acid (chelidamic acid, cdaH(3)) reacts with MnCl(2)·2H(2)O in the presence of 2-amino-4-methylpyrimidine in water to afford the tetranuclear title complex, [Mn(4)(C(8)H(3)NO(5))(4)(H(2)O)(10)]·3.34H(2)O, built through carboxylate bridging. The tetranuclear complex sits on a centre of inversion at (½, ½, ½). In the crystal, discrete undecameric (H(2)O)(10.34) water clusters (involving both coordinated and uncoordinated water molecules, with one site of an uncoordinated water molecule not fully occupied) assemble these tetranuclear Mn(II) complex units via an intricate array of hydrogen bonding into an overall three-dimensional network. The degree of structuring of the (H(2)O)(10.34) supramolecular association of water molecules observed in the present compound, imposed by its environment and vice versa, will be discussed in comparison to that observed for the (H(2)O)(14) supramolecular clusters in the case of the dinuclear complex [Mn(2)(cdaH)(2)(H(2)O)(4)]·4H(2)O [Ghosh et al. (2005). Inorg. Chem. 44, 3856-3862]. © 2012 International Union of Crystallography

Vibration control of multiferroic fibrous composite plates using active constrained layer damping

NASA Astrophysics Data System (ADS)

Kattimani, S. C.; Ray, M. C.

2018-06-01

Geometrically nonlinear vibration control of fiber reinforced magneto-electro-elastic or multiferroic fibrous composite plates using active constrained layer damping treatment has been investigated. The piezoelectric (BaTiO3) fibers are embedded in the magnetostrictive (CoFe2O4) matrix forming magneto-electro-elastic or multiferroic smart composite. A three-dimensional finite element model of such fiber reinforced magneto-electro-elastic plates integrated with the active constrained layer damping patches is developed. Influence of electro-elastic, magneto-elastic and electromagnetic coupled fields on the vibration has been studied. The Golla-Hughes-McTavish method in time domain is employed for modeling a constrained viscoelastic layer of the active constrained layer damping treatment. The von Kármán type nonlinear strain-displacement relations are incorporated for developing a three-dimensional finite element model. Effect of fiber volume fraction, fiber orientation and boundary conditions on the control of geometrically nonlinear vibration of the fiber reinforced magneto-electro-elastic plates is investigated. The performance of the active constrained layer damping treatment due to the variation of piezoelectric fiber orientation angle in the 1-3 Piezoelectric constraining layer of the active constrained layer damping treatment has also been emphasized.

Methylquercetins stimulate melanin biosynthesis in a three-dimensional skin model.

PubMed

Yamauchi, Kosei; Mitsunaga, Tohru

2018-03-01

In a previous study, we found that both synthetic 3-O-methylquercetin (3MQ) and 3,4',7-O-trimethylquercetin (34'7TMQ) increased extracellular melanin content. 34'7TMQ increased the activity of melanogenic enzymes by stimulating the p38 pathway and the expression of microphthalmia-associated transcription factor (MITF). In contrast, 3MQ increased the activity of melanogenic enzymes without the involvement of MITF, which suggests that 3MQ inhibits the degradation of melanogenic enzymes. In the present study, we investigated the effects of 3MQ and 34'7TMQ on melanogenesis in normal human melanocytes and using a commercial three-dimensional (3D) skin model system. Both 3MQ and 34'7TMQ elongated the dendrites of normal human melanocytes from a Caucasian donor, but did not stimulate melanogenesis in the melanocytes. In the 3D skin model, which included melanocytes from an Asian donor, 3MQ and 34'7TMQ increased and elongated the melanocytes and showed a tendency to stimulate melanogenesis. These results suggest that 3MQ and 34'7TMQ could be put to practical use in skin care products and agents aimed at preventing hair graying.

Three-Dimensional Mathematical Model of Oxygen Transport Behavior in Electroslag Remelting Process

NASA Astrophysics Data System (ADS)

Huang, Xuechi; Li, Baokuan; Liu, Zhongqiu

2018-04-01

A transient three-dimensional model has been proposed to investigate the oxygen transport behavior in electroslag remelting process. The electromagnetism, heat transfer, multiphase flow, and species transport were calculated simultaneously by finite volume method. The volume of fluid approach was adopted to trace the metal-slag-air three-phase flow. Based on the necessary thermodynamics of oxygen transport behavior, a kinetic model was established to predict the mass source terms in species transport equation. The kinetic correction factor was proposed to account for the effect of the oxide scale formed on the electrode on the FeO content in slag. Finally, the effect of applied current on the oxygen transfer was studied. The predicted result agrees well with the measured data when the kinetic correction factor is set to be 0.5. The temperature distribution that affects the thermodynamics differs at the interfaces. The oxygen in air is absorbed into slag due to the oxidation at the slag/air interface. The Fe2O3 in slag and the oxide scale contribute to the increase of FeO content in slag, and the latter one plays the leading role. The oxygen transfer from slag to metal mainly occurs during the formation of the droplet at the slag/metal droplet interface. With the current increasing from 1200 to 1800 A, the oxygen content increases from 76.4 to 89.8 ppm, and then slightly declines to 89.2 ppm when the current increases to 2100 A.

New 3-D coordination polymers based on semi-rigid V-shape tetracarboxylates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Jing-Jing; Xu, Wei; Wang, Yan-Ning

Under the hydrothermal conditions, the reactions of transition-metal salts, tetracarboxylic acids and N,N′-donor ligands yielded three new coordination polymers as [Cu{sub 4}(fph){sub 2}(bpe){sub 3}(H{sub 2}O){sub 2}]·2H{sub 2}O (fph=4,4′-(hexafluoroisopropylidene)diphthalate, bpe=1,2-bis(pyridyl)ethylene) 1, [Co{sub 2}(fph)(bpa){sub 2}(H{sub 2}O){sub 2}]·3H{sub 2}O (bpa=1,2-bis(pyridyl)ethylane) 2, and [Ni(H{sub 2}O)(H{sub 2}oph)(bpa)] (oph=4,4′-oxydiphthalate) 3. X-ray single-crystal diffraction analysis revealed that the title three compounds all possess the three-dimensional (3-D) network structures. For compound 1, the fph molecules first link the Cu{sup 2+} ions into a two-dimensional (2-D) wave-like layer with a (4,4) topology. The bpe molecules act as the second linkers, extending the 2-D layers into a 3-D network. Formore » compound 2, the fph molecules still serve as the first connectors, linking the Co{sup 2+} ions into a one-dimensional (1-D) tube-like chain. Then the bpa molecules propagate the chains into a 3-D (4,4,4)-connected network. In the formation of the 3-D network of compound 3, the oph molecule does not play a role. The bpa molecules as well as the water molecules act as a mixed bridge. Only a kind of 4-connected metal node is observed in compound 3. The magnetic properties of compounds 1–3 were investigated and all exhibit the predominant antiferromegnetic magnetic behaviors. - Graphical abstract: Structures of three semi-rigid V-shape tetracarboxylate-based coordination polymers were reported, and their magnetic properties were investigated. - Highlights: • Structures of three tetracarboxylate-based coordination polymers were reported. • Role of organic bases in metal–tetracarboxylate compounds was discussed. • Characters of V-shape and semi-rigidity for tetracarboxylate play a key role in crystal growth. • Their magnetic properties were investigated.« less

The 4D-var Estimation of North Korean Rocket Exhaust Emissions Into the Ionosphere

NASA Astrophysics Data System (ADS)

Ssessanga, Nicholas; Kim, Yong Ha; Choi, Byungyu; Chung, Jong-Kyun

2018-03-01

We have developed a four-dimensional variation data assimilation technique (4D-var) and utilized it to reconstruct three-dimensional images of the ionospheric hole created during Kwangmyongsong-4 rocket launch. Kwangmyongsong-4 was launched southward from North Korea Sohae space center (124.7°E, 39.6°N) at 00:30 UT on 7 February 2016. The data assimilated were Global Positioning System total electron content from the South Korean Global Positioning System-receiver network. Due to lack of publicized information about Kwangmyongsong-4, the rocket was assumed to inherit its technology from previous launches (Taepodong-2). The created ionospheric hole was assumed to be made by neutral molecules, water (H2O) and hydrogen (H2), deposited in exhaust plumes. The dispersion model was developed based on advection and diffusion equation, and a simple asymmetric diffusion model assumed. From the analysis, using the adjoint technique, we estimated an ionospheric hole with the largest depletion existing around 6-7 min after launch and gradually recovering within 30 min. These results are in agreement with temporal total electron content analyses of the same event from previous studies. Furthermore, Kwangmyongsong-4 second stage exhaust emissions were estimated as 1.9 × 1026 s-1 of which 40% was H2 and the rest H2O.

Scaling analysis of [Fe(pyrazole)4]2[Nb(CN)8] molecular magnet

NASA Astrophysics Data System (ADS)

Konieczny, P.; Pełka, R.; Zieliński, P. M.; Pratt, F. L.; Pinkowicz, D.; Sieklucka, B.; Wasiutyński, T.

2013-10-01

The critical behaviour of the three dimensional (3D) molecular magnet {[FeII(pirazol)4]2[NbIV(CN)8]·4H2O}n has been studied with the use of experimental techniques such as ac magnetometry and zero field μSR spectroscopy. The sample orders magnetically below Tc=7.8 K. The measurements allowed to determine static exponents β, γ, and the dynamic exponent w. The resulting exponent values indicate that the studied system belongs to the universality class of the 3D Heisenberg model.

Calcium Coordination Solids for pH-Triggered Release of Olsalazine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Levine, Dana J.; Gonzalez, Miguel I.; Legendre, Christina M.

Here, calcium coordination solids were synthesized and evaluated for delivery of olsalazine (H 4olz), an anti-inflammatory compound used for treatment of ulcerative colitis. The materials include one-dimensional Ca(H 2olz)•4H 2O chains, two-dimensional Ca(H 2olz)•2H 2O sheets, and a three-dimensional metal-organic framework Ca(H 2olz)•2DMF (DMF= N,N-dimethylformamide). The framework undergoes structural changes in response to solvent, forming a dense Ca(H 2olz) phase when exposed to aqueous HCl. The compounds Ca(H 2olz)•xH 2O (x=0, 2, 4) were each pressed into pellets and exposed to simulated gastrointestinal fluids to mimic the passage of a pill from the acidic stomach to the pH-neutral intestines. Allmore » three calcium materials exhibited a delayed release of olsalazine relative to Na 2(H 2olz), the commercial formulation, illustrating how formulation of a drug within an extended coordination solid can serve to tune its solubility and performance.« less

Calcium Coordination Solids for pH-Triggered Release of Olsalazine

DOE PAGES

Levine, Dana J.; Gonzalez, Miguel I.; Legendre, Christina M.; ...

2017-09-12

Here, calcium coordination solids were synthesized and evaluated for delivery of olsalazine (H 4olz), an anti-inflammatory compound used for treatment of ulcerative colitis. The materials include one-dimensional Ca(H 2olz)•4H 2O chains, two-dimensional Ca(H 2olz)•2H 2O sheets, and a three-dimensional metal-organic framework Ca(H 2olz)•2DMF (DMF= N,N-dimethylformamide). The framework undergoes structural changes in response to solvent, forming a dense Ca(H 2olz) phase when exposed to aqueous HCl. The compounds Ca(H 2olz)•xH 2O (x=0, 2, 4) were each pressed into pellets and exposed to simulated gastrointestinal fluids to mimic the passage of a pill from the acidic stomach to the pH-neutral intestines. Allmore » three calcium materials exhibited a delayed release of olsalazine relative to Na 2(H 2olz), the commercial formulation, illustrating how formulation of a drug within an extended coordination solid can serve to tune its solubility and performance.« less

First spectroscopic identification of pyrocarbonate for high CO2 flux membranes containing highly interconnected three dimensional ionic channels.

PubMed

Zhang, Lingling; Huang, Xinyu; Qin, Changyong; Brinkman, Kyle; Gong, Yunhui; Wang, Siwei; Huang, Kevin

2013-08-21

Identification of the existence of pyrocarbonate ion C2O5(2-) in molten carbonates exposed to a CO2 atmosphere provides key support for a newly established bi-ionic transport model that explains the mechanisms of high CO2 permeation flux observed in mixed oxide-ion and carbonate-ion conducting (MOCC) membranes containing highly interconnected three dimensional ionic channels. Here we report the first Raman spectroscopic evidence of C2O5(2-) as an active species involved in the CO2-transport process of MOCC membranes exposed to a CO2 atmosphere. The two new broad peaks centered at 1317 cm(-1) and 1582 cm(-1) are identified as the characteristic frequencies of the C2O5(2-) species. The measured characteristic Raman frequencies of C2O5(2-) are in excellent agreement with the DFT-model consisting of six overlapping individual theoretical bands calculated from Li2C2O5 and Na2C2O5.

Three-Dimensional Hierarchically Mesoporous ZnCo2 O4 Nanowires Grown on Graphene/Sponge Foam for High-Performance, Flexible, All-Solid-State Supercapacitors.

PubMed

Moon, In Kyu; Yoon, Seonno; Oh, Jungwoo

2017-01-12

To achieve high energy storage on three-dimensional (3D) structures at low cost, materials with high power and long cycle life characteristics have to be developed. We synthesized ZnCo 2 O 4 /reduced graphene oxide (rGO) binary composites in commercial sponges. ZnCo 2 O 4 nanosheets were grown on the surface of GO/sponge through a hydrothermal reaction. The resulting flexible, free-standing ZnCo 2 O 4 /rGO/sponge electrodes were used as the electrodes in a symmetric supercapacitor. ZnCo 2 O 4 /rGO/sponge electrodes have a large specific capacitance of 1116.6 F g -1 at a scan rate of 2 mV s -1 in aqueous electrolyte. The all-solid-state flexible supercapacitor is assembled based on ZnCo 2 O 4 /rGO/sponge electrodes, which show excellent electrochemical performances with a specific capacitance of 143 F g -1 at a current density of 1 A g -1 . The as-fabricated supercapacitor also exhibits excellent cycling stability (93.4 % capacitance retention after 5000 cycles) and exceptional mechanical flexibility. These results demonstrate the potential of ZnCo 2 O 4 /rGO/sponge as an electrode in flexible, high-performance supercapacitors. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Partial spline models for the inclusion of tropopause and frontal boundary information in otherwise smooth two- and three-dimensional objective analysis

NASA Technical Reports Server (NTRS)

Shiau, Jyh-Jen; Wahba, Grace; Johnson, Donald R.

1986-01-01

A new method, based on partial spline models, is developed for including specified discontinuities in otherwise smooth two- and three-dimensional objective analyses. The method is appropriate for including tropopause height information in two- and three-dimensinal temperature analyses, using the O'Sullivan-Wahba physical variational method for analysis of satellite radiance data, and may in principle be used in a combined variational analysis of observed, forecast, and climate information. A numerical method for its implementation is described and a prototype two-dimensional analysis based on simulated radiosonde and tropopause height data is shown. The method may also be appropriate for other geophysical problems, such as modeling the ocean thermocline, fronts, discontinuities, etc.

Cocrystals of kaempferol, quercetin and myricetin with 4,4‧-bipyridine: Crystal structures, analyses of intermolecular interactions and antibacterial properties

NASA Astrophysics Data System (ADS)

Zhang, Yu-Nan; Yin, He-Mei; Zhang, Yu; Zhang, Da-Jun; Su, Xin; Kuang, Hai-Xue

2017-02-01

With an aim to explore the interactions of Osbnd H⋯N between hydroxyl moiety of the flavonoids and the pyridyl ring of N-containing aromatic amines, three flavonols with varying B-ring-hydroxyl groups (kaempferol, quercetin, and myricetin) were selected to combine with 4,4‧-bipyridine. As a result, three new cocrystals of flavonols were obtained with a solution evaporation approach. These three cocrystals were characterized by single crystal X-ray diffraction, XPRD, IR and NMR methods. The resulting cocrystals were kaempferol: 4,4‧-bipyridine (2:1) (KAE·BPY·2H2O), quercetin: 4,4‧-bipyridine (1:1.5) (QUE·BPY), and myricetin: 4,4‧-bipyridine (1:2) (MYR·BPY·H2O). Structural analyses show that an array of hydrogen bonds and π-π stacking interactions interconnect the molecules to form a two-dimensional (2D) supramolecular layer in KAE·BPY·2H2O, QUE·BPY, and MYR·BPY·H2O. In the three cocrystals, they present as three different synthons-ⅠR88(58), Ⅳ R44(42) and, Ⅶ R66(29) with 4,4‧-bipyridine, respectively-which may yield a strategy for constructing the supramolecule. Cocrystals of flavonols combined with N-containing aromatic amines, 7-OH, B-ring-hydroxyl number and/or the location of the flavonols to play a significant part in extending the dimensionality of the cocrystals. The resulting motif formation and crystal packing in these flavonols cocrystals has combined with N-containing aromatic amines. Additionally, the antibacterial properties of the three cocrystals against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) have been investigated.

Photoluminescent lead(II) coordination polymers stabilised by bifunctional organoarsonate ligands

NASA Astrophysics Data System (ADS)

Lin, Jian-Di; Onet, Camelia I.; Schmitt, Wolfgang

2015-04-01

Four lead(II) coordination polymers were isolated under hydro(solvo)thermal conditions. The applied synthetic methodology takes advantage of the coordination behaviour of a new bifunctional organoarsonate ligand, 4-(1, 2, 4-triazol-4-yl)phenylarsonic acid (H2TPAA) and involves the variation of lead(II) reactants, metal/ligand mole ratios, and solvents. The constitutional composition of the four lead(II) coordination polymers can be formulated as [Pb2(TPAA)(HTPAA)(NO3)]·6H2O (1), [Pb2(TPAA)(HTPAA)2]·DMF·0.5H2O (DMF = N, N-Dimethylformamide) (2), [Pb2Cl2(TPAA)H2O] (3), and [Pb3Cl(TPAA)(HTPAA)2H2O]Cl (4). The compounds were characterized by single-crystal and powder x-ray diffraction techniques, thermogravimetric analyses, infra-red spectroscopy, and elemental analyses. Single-crystal x-ray diffraction reveals that 1 and 2 represent two-dimensional (2D) layered structures whilst 3 and 4 form three-dimensional (3D) frameworks. The structures of 1, 2, and 4 contain one-dimensional (1D) {PbII/AsO3} substructures, while 3 is composed of 2D {PbII/AsO3} arrays. Besides their interesting topologies, 1-4 all exhibit photoluminescence properties in the solid state at room temperature.

New vanadium tellurites: Syntheses, structures, optical properties of noncentrosymmetric VTeO{sub 4}(OH), centrosymmetric Ba{sub 2}V{sub 4}O{sub 8}(Te{sub 3}O{sub 10})

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, Ming-Li; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002; Marsh, Matthew

Two new vanadium tellurites, VTeO{sub 4}(OH) (1) and Ba{sub 2}V{sub 4}O{sub 8}(Te{sub 3}O{sub 10}) (2), have been synthesized successfully with the use of hydrothermal reactions. The crystal structures of the two compounds were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the polar space group Pca2{sub 1} (No. 29) while compound 2 crystallizes in the centrosymmetric space group C2/c (No. 15). The topography of compound 1 reveals a two-dimensional, layered structure comprised of VO{sub 6} octahedral chains and TeO{sub 3}(OH) zig-zag chains. Compound 2, on the contrary, features a three-dimensional [V{sub 4}O{sub 8}(Te{sub 3}O{sub 10})]{sup 4-} anionic framework withmore » Ba{sup 2+} ions filled into the 10-member ring helical tunnels. The [V{sub 4}O{sub 8}(Te{sub 3}O{sub 10})]{sup 4-} anionic network is the first 3D vanadium tellurite framework to be discovered in the alkaline-earth vanadium tellurite system. Powder second harmonic generation (SHG) measurements indicate that compound 1 shows a weak SHG response of about 0.3×KDP (KH{sub 2}PO{sub 4}) under 1064 nm laser radiation. Infrared spectroscopy, elemental analysis, thermal analysis, and dipole moment calculations have also been carried out. - Graphical abstract: VTeO{sub 4}(OH) (1) crystallizes in the noncentrosymmetric space group Pca2{sub 1} (No. 29) while Ba{sub 2}V{sub 4}O{sub 8}(Te{sub 3}O{sub 10}) (2) crystallizes in the centrosymmetric space group C2/c (No. 15). - Highlights: • VTeO{sub 4}(OH) (1) and Ba{sub 2}V{sub 4}O{sub 8}(Te{sub 3}O{sub 10}) (2) have been synthesized successfully with the use of hydrothermal reactions. • VTeO{sub 4}(OH) (1) crystallizes in the noncentrosymmetric space group Pca2{sub 1} and displays a weak SHG response. • VTeO{sub 4}(OH) (1) represents only the fourth SHG-active material found in vanadium tellurite systems. • Ba{sub 2}V{sub 4}O{sub 8}(Te{sub 3}O{sub 10}) (2) exhibits a novel three-dimensional [V{sub 4}O{sub 8}(Te{sub 3}O{sub 10})]{sup 4-} anionic framework.« less

Lead(II) coordination polymers based on rigid-flexible 3,5-bis-oxyacetate-benzoic acid: Structural transition driven by temperature control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Yong-Qiang, E-mail: chenjzxy@126.com; Tian, Yuan

2017-03-15

Three Pb(II) complexes ([Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]·H{sub 2}O){sub n} (1), ([Pb{sub 4}(BOABA){sub 2}(µ{sub 4}-O)(H{sub 2}O){sub 2}]·H{sub 2}O){sub n} (2), and [Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]{sub n} (3) (H{sub 3}BOABA=3,5-bis-oxyacetate-benzoic acid) were obtained under the same reaction systems with different temperatures. Complexes 1 and 2 are two dimensional (2D) networks based on Pb-BOABA chains and Pb{sub 4}(µ{sub 4}-O)(COO){sub 6} SBUs, respectively. Complex 3 presents an interesting three dimensional (3D) framework, was obtained by increasing the reaction temperature. Structural transition of the crystallization products is largely dependent on the reaction temperature. Moreover, the fluorescence properties of complexes 1–3 have been investigated. - Graphicalmore » abstract: Three Pb(II) coordination polymers were obtained under the same reaction systems with different temperatures. Both of complexes 1 and 2 are 2D network. 3 presents a 3D framework based on Pb–O–C rods SBUs. The 2D to 3D structures transition between three complexes was achieved successfully by temperature control. - Highlights: • Three Pb(II) complexes were obtained under the same reaction systems with different temperatures. • Structural transition of the crystallization products is largely dependent on the reaction temperature. • The luminescence properties studies reveal that three complexes exhibit yellow fluorescence emission behavior, which might be good candidates for obtaining photoluminescent materials.« less

Rich structural chemistry in new alkali metal yttrium tellurites: three-dimensional frameworks of NaYTe4O10, KY(TeO3)2, RbY(TeO3)2, and a novel variant of hexagonal tungsten bronze, CsYTe3O8.

PubMed

Kim, Youngkwon; Lee, Dong Woo; Ok, Kang Min

2015-01-05

Pure polycrystalline phases and single crystals of four new quaternary alkali metal yttrium tellurites, NaYTe4O10, KY(TeO3)2, RbY(TeO3)2, and CsYTe3O8, have been prepared by solid-state and hydrothermal reactions using A2CO3 (A = Na, K, Rb, and Cs), Y(NO3)3·6H2O, Y2O3, and TeO2 as starting reagents. X-ray diffraction analyses suggest that NaYTe4O10 exhibits a highly symmetric three-dimensional (3D) framework consisting of YO8 square antiprisms and chains of TeO4 polyhedra. Within the framework, six- (6-) and eight-membered ring (8-MR) channels are observed. KY(TeO3)2 and RbY(TeO3)2 are isostructural to each other and reveal another 3D framework with structures containing YO6 octahedra and TeO3 trigonal pyramids with 4-MR and 12-MR channels. CsYTe3O8 shows a hexagonal tungsten bronze (HTB)-like topology composed of hexagonal tungsten oxide-like layers of TeO4 polyhedra and YO6 octahedral linkers with 3-MR and 6-MR channels. Thermal analyses, elemental analyses, and spectroscopic characterizations, such as UV-vis diffuse reflectance and infrared spectra, are presented, as are local dipole moment calculations for the constituent asymmetric polyhedra TeO3 and TeO4.

Two novel zinc(II) coordination polymers constructed from in situ amidation ligands

NASA Astrophysics Data System (ADS)

Yu, Xiao-Yang; Fu, Yao; Fu, Jian-Tao; Xu, Jia-Ning; Luo, Ya-Nan; Yang, Yan-Yan; Qu, Xiao-Shu; Zhang, Jing; Lu, Shu-Lai

2018-04-01

Two novel coordination compounds, [Zn(Hbimh) (H2O)]·H2O (1) and [Zn(Hbimh)]·(4,4ʹ-bpy)0.5 (2) (H3bimh = benzimidazole-5,6-hydrazide, 4,4ʹ-bpy = 4,4ʹ-bipyridine), have been prepared from the hydrothermal in situ amidation cyclization reactions of H3bimdc (H3bimdc = benzimidazole-5,6-dicarboxylic acid) and hydrazine hydrate (N2H4·H2O). Compound 1 exhibits a one-dimensional (1D) hexagon channel structure. Compound 2 is a three-dimensional (3D) framework structure, with 4,4ʹ-bpy fill the channels. We also obtained the ligand H3bimh. The compounds were characterized by IR, PXRD, TGA and elemental analysis. The fluorescence properties in the solid state at room temperature were also investigated.

Novel alkaline earth copper germanates with ferro and antiferromagnetic S=1/2 chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandao, Paula; Reis, Mario S; Gai, Zheng

Two new alkaline earth copper(II) germanates were hydrothermally synthesized: CaCuGeO4 center dot H2O (1) and BaCu2Ge3O9 center dot H2O (2), and their structures determined by single crystal X-ray diffraction. Compound (1) crystallizes in space group P2(1)/c with a=5.1320(2) angstrom, b=16.1637(5) angstrom, c=5.4818(2) angstrom, beta=102.609(2)degrees, V=443.76(3) angstrom(3) and Z=4. This copper germanate contains layers of composition [CuGeO4](infinity)(2-) comprising CuO4 square planes and GeO4 tetrahedra with calcium and water molecules in the inter-layer space. Compound (2) crystallizes in the Cmcm space group with a=5.5593(3) angstrom, b=10.8606(9) angstrom, c=13.5409(8) angstrom, V=817.56(9) angstrom(3) and Z=4. This structure contains GeO6 and CuO6 octahedra as wellmore » as GeO4 tetrahedra, forming a three-dimensional network of interconnecting six-membered ring channels. The magnetic susceptibility for both samples can be interpreted as S=1/2 chains, in agreement with the copper topology observed in the crystal structure. The susceptibility of (1) exhibits a Bonner-Fisher type behavior, resulting from antiferromagnetic intra-chain interactions without three-dimensional ordering down to 5 K-the lowest measured temperature. This observation, together with the absence of super-exchange paths between the copper chains, make this system particularly promising for the study of low dimensional magnetism. The magnetic properties of (2) show a very weak ferromagnetic near-neighbor interaction along the chain. In this compound a peak the chi T plot seems to indicate the onset of interchain antiferromagentic correlations. However, no ordering temperature is detected in the susceptibility data.« less

3D Surface Reconstruction for Lower Limb Prosthetic Model using Radon Transform

NASA Astrophysics Data System (ADS)

Sobani, S. S. Mohd; Mahmood, N. H.; Zakaria, N. A.; Razak, M. A. Abdul

2018-03-01

This paper describes the idea to realize three-dimensional surfaces of objects with cylinder-based shapes where the techniques adopted and the strategy developed for a non-rigid three-dimensional surface reconstruction of an object from uncalibrated two-dimensional image sequences using multiple-view digital camera and turntable setup. The surface of an object is reconstructed based on the concept of tomography with the aid of performing several digital image processing algorithms on the two-dimensional images captured by a digital camera in thirty-six different projections and the three-dimensional structure of the surface is analysed. Four different objects are used as experimental models in the reconstructions and each object is placed on a manually rotated turntable. The results shown that the proposed method has successfully reconstruct the three-dimensional surface of the objects and practicable. The shape and size of the reconstructed three-dimensional objects are recognizable and distinguishable. The reconstructions of objects involved in the test are strengthened with the analysis where the maximum percent error obtained from the computation is approximately 1.4 % for the height whilst 4.0%, 4.79% and 4.7% for the diameters at three specific heights of the objects.

Synthesis and Characterization Hierarchical Three-Dimensional TiO2 Structure via Hydrothermal Method

NASA Astrophysics Data System (ADS)

Syuhada, N.; Yuliarto, B.; Nugraha

2018-05-01

TiO2 is one of the most potential candidates due to its fascinating properties for multi-discipline fields. One dimensional nanostructure TiO2 such as nanotube and nanorods has been widely used for many devices technology. Compare with one-dimensional nanostructure TiO2; the hierarchical TiO2 has not been widely applied. Three dimensional TiO2 play a promising role for application in many different fields such as photovoltaics, photocatalytic and a gas sensor. Herein, we report that the hierarchically structures TiO2 have been successfully obtained by the one-pot Hydrothermal process. The growth mechanism of Titania was controlled by Titanium (IV) isopropoxide (TTIP). Ethylene glycol (EG). Hydrochloric acid (HCl). Hexadecyltrimethylammonium bromide (CTAB) molar ratio. TTIP was used as titanium source and CTAB as a soft template. The molar ratio of TTIP. EG. HCl. CTAB was 0.1:0.2:0.4:0.001. Those samples were synthesized using the hydrothermal method at 180 °C for 20 h. The purpose of this work was focused on investigating morphology, crystallite size, crystalline phase, and particle size. The properties of these materials were characterized by XRay Diffraction, Energy Dispersive Spectroscopy and Scanning Electron Microscope. It was found all particles exhibited unique spherical morphology which arranged by nanorods and good distribution nanoparticle. The Average size of the sphere has range 1 µm to 3 µm with diameter nanorods 60 nm to 100 nm. The TiO2 spheres were constructed of interconnected nanorods and formed a three dimensional (3D) porous framework. XRD analysis confirmed that sample consisted of pure rutile crystal structure with crystallite size was 50 nm, and EDS revealed an elemental content of Ti 61.03 % and O 38.97 %.

Tris[4,4′-(ethene-1,2-di­yl)dipyridinium] deca­vanadate dihydrate

PubMed Central

Fernandez de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José Luis; Arriortua, María I.

2010-01-01

The asymmetric unit of the title compound, (C12H12N2)3[V10O28]·2H2O, contains one half of a deca­vanadate anion, one and a half trans-1,2-bis­(4-pyridinio)ethene cations and one water mol­ecule. The V10O28 groups are involved in a three-dimensional hydrogen-bonding network through Ow—H⋯O, N—H⋯O and C—H⋯O inter­actions. PMID:21580261

Hierarchically ordered mesoporous Co3O4 materials for high performance Li-ion batteries.

PubMed

Sun, Shijiao; Zhao, Xiangyu; Yang, Meng; Wu, Linlin; Wen, Zhaoyin; Shen, Xiaodong

2016-01-19

Highly ordered mesoporous Co3O4 materials have been prepared via a nanocasting route with three-dimensional KIT-6 and two-dimensional SBA-15 ordered mesoporous silicas as templates and Co(NO3)2 · 6H2O as precursor. Through changing the hydrothermal treating temperature of the silica template, ordered mesoporous Co3O4 materials with hierarchical structures have been developed. The larger pores around 10 nm provide an efficient transport for Li ions, while the smaller pores between 3-5 nm offer large electrochemically active areas. Electrochemical impedance analysis proves that the hierarchical structure contributes to a lower charge transfer resistance in the mesoporous Co3O4 electrode than the mono-sized structure. High reversible capacities around 1141 mAh g(-1) of the hierarchically mesoporous Co3O4 materials are obtained, implying their potential applications for high performance Li-ion batteries.

Dimensional modulation and magnetic properties of triazole- and bis(triazole)-based copper(II) coordination polymers tuned by aromatic polycarboxylates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Ju-Wen; Zhao, Wei; Lu, Qi-Lin

2014-04-01

Five new metal–organic coordination polymers ([Cu{sub 3}(μ{sub 2}-OH){sub 2}(atrz){sub 2}(nph){sub 2}(H{sub 2}O){sub 2}]·2H{sub 2}O){sub n} (1), ([Cu{sub 2}(μ{sub 3}-OH)(atrz)(1,2,4-btc)]·2H{sub 2}O){sub n} (2), ([Cu{sub 2}(μ{sub 3}-OH)(atrz)(1,2,4-btc)(H{sub 2}O)]·H{sub 2}O){sub n} (3), [Cu(dth){sub 0.5}(nph)(H{sub 2}O)]{sub n} (4) and [Cu(dth)(Hnip){sub 2}]{sub n} (5) [atrz=4-amino-1,2,4-triazole, dth=N,N'-di(4H-1,2,4-triazole)hexanamide, H{sub 2}nph=3-nitrophthalic acid, 1,2,4-H{sub 3}btc=1,2,4-benzenetricarboxylic acid and H{sub 2}nip=5-nitroisophthalic acid] were hydrothermally synthesized and structurally characterized. Polymer 1 shows a one-dimensional (1D) chain. Polymers 2 and 3 exhibit similar tetranuclear Cu{sup II}{sub 4} cluster-based three-dimensional (3D) frameworks with the same components. Polymer 4 possesses a 3D framework with a 4{sup 12}·6{sup 3}-pcu topology. Polymer 5 displays a 3D frameworkmore » with a 4{sup 4}·6{sup 10}·8-mab topology. The magnetic properties of 1–4 were investigated. - Graphical abstract: Five triazole-based copper(II) polymers modulated by polycarboxylates were synthesized. Bis-triazole-bis-amide ligand and polycarboxylates play important roles in tuning dimensionality of polymers. Magnetic properties of polymers were investigated. - Highlights: • Five triazole- and bis(triazole)-based copper(II) coordination polymers tuned by aromatic polycarboxylates were obtained. • The aromatic polycarboxylates have an important influence on the dimensionality of five polymers. • The magnetic properties of four polymers were investigated.« less

Synthèse et étude structrale de lyonsite-type (Na0,4,Li0,6)(Fe,Li2)(MoO4)3

PubMed Central

Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed

2015-01-01

The new compound (Na0.4,Li0.6)(Fe,Li2)(MoO4)3 was synthesized by cooling from the melt. Its anionic framework is built up from two distinct MO6 octa­hedra, each containing disordered Li+ and Fe3+ ions in 0.6:0.4 and 0.7:0.3 ratios, and two MoO4 tetra­hedra, which link by vertex-sharing of their O atoms. These tetra­meric units are further linked by sharing edges between octa­hedra and by formation of M—O—Mo (M = Fe/Li) bridges, forming ribbons propagating in the [100] direction. The ribbons are cross-linked in both the b- and c-axis directions, giving rise to a three-dimensional framework having [100] tunnels in which the monovalent Na+/Li+ cations (0.4:0.6 ratio) lie. Bond-valence calculations are consistent with the disorder model for the cations. The structure of the title compound, which is isotypic with Li3Fe(MoO4)3 and Li3Ga(MoO4)3, is compared briefly with those of LiFeMo2O8 and Li1.6Mn2.2(MoO4)3. PMID:26090130

Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo 2O 4

DOE PAGES

Wen, J. -J.; Tian, W.; Garlea, V. O.; ...

2015-02-26

In this study, we describe why Ising spin chains with competing interactions in SrHo 2O 4 segregate into ordered and disordered ensembles at low temperatures (T). Using elastic neutron scattering, magnetization, and specific heat measurements, the two distinct spin chains are inferred to have Néel (↑↓↑↓) and double-Néel (↑↑↓↓) ground states, respectively. Below T N = 0.68(2)K, the Néel chains develop three-dimensional long range order (LRO), which arrests further thermal equilibration of the double-Néel chains so they remain in a disordered incommensurate state for T below T S = 0.52(2)K. SrHo 2O 4 distills an important feature of incommensurate lowmore » dimensional magnetism: kinetically trapped topological defects in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.« less

1-(2-Hy-droxy-eth-yl)-3-[(2-hy-droxy-eth-yl)amino]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione.

PubMed

Xie, Zhi-Xiong; Zhao, Sheng-Yin

2011-04-01

There are four molecules in the asymmetric unit of the title compound, C(16)H(17)N(3)O(4), in which the dihedral angles between the indole ring system and maleimide ring are 4.5 (3), 8.3 (3), 8.4 (2) and 10.4 (2)°. In the crystal, mol-ecules are linked by numerous N-H⋯O and O-H⋯O hydrogen bonds, generating a three-dimensional network.

Controllable Spatial Configuration on Cathode Interface for Enhanced Photovoltaic Performance and Device Stability.

PubMed

Li, Jiangsheng; Duan, Chenghao; Wang, Ning; Zhao, Chengjie; Han, Wei; Jiang, Li; Wang, Jizheng; Zhao, Yingjie; Huang, Changshui; Jiu, Tonggang

2018-05-08

The molecular structure of cathode interface modification materials can affect the surface morphology of the active layer and key electron transfer processes occurring at the interface of polymer solar cells in inverted structures mostly due to the change of molecular configuration. To investigate the effects of spatial configuration of the cathode interfacial modification layer on polymer solar cells device performances, we introduced two novel organic ionic salts (linear NS2 and three-dimensional (3D) NS4) combined with the ZnO film to fabricate highly efficient inverted solar cells. Both organic ionic salts successfully decreased the surface traps of the ZnO film and made its work function more compatible. Especially NS4 in three-dimensional configuration increased the electron mobility and extraction efficiency of the interfacial film, leading to a significant improvement of device performance. Power conversion efficiency (PCE) of 10.09% based on NS4 was achieved. Moreover, 3D interfacial modification could retain about 92% of its initial PCE over 160 days. It is proposed that 3D interfacial modification retards the element penetration-induced degradation without impeding the electron transfer from the active layer to the ZnO film, which significantly improves device stability. This indicates that inserting three-dimensional organic ionic salt is an efficient strategy to enhance device performance.

Fe3O4-in-silica super crystal of defined interstices for single protein molecules entrapment under magnetic flux.

PubMed

Ye, Lin; Yu, Chih Hao; Jiang, PengJu; Qiu, Lin; Ng, Olivia T W; Yung, Ken K L; He, Heyong; Tsang, Shik Chi

2010-09-28

Confocal fluorescence demonstrates that single molecules of dye-labelled Cytochrome C or B5 containing paramagnetic Fe(III) can be magnetically placed into the interstices of super-crystal which is composed of three dimensional regular arrays of Fe(3)O(4) nanoparticles.

Variable dimensionality and framework found in a series of quaternary zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·xH{sub 2}O (A = Na, Rb, and Cs; 0≤x≤1) and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 3}·2H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin

Five new alkali metal zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·xH{sub 2}O (A = Na, Rb, and Cs; 0≤x≤1) and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 3}·2H{sub 2}O have been synthesized by heating a mixture of ZnO, SeO{sub 2} and A{sub 2}CO{sub 3} (A = Na, Rb, and Cs), and characterized by X-ray diffraction (XRD) and spectroscopic analyses techniques. All of the reported materials revealed a rich structural chemistry with different frameworks and connection modes of Zn{sup 2+}. While Rb{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4} and Cs{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·H{sub 2}O revealed three-dimensional frameworks consisting of isolated ZnO{sub 4} tetrahedra and SeO{submore » 3} polyhedra, Na{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}, Cs{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}, and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 3}·2H{sub 2}O contained two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers. Specifically, whereas isolated ZnO{sub 4} tetrahedra and SeO{sub 3} polyhedra are arranged into two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers in two cesium compounds, circular [Zn{sub 3}O{sub 10}]{sup 14-} chains and SeO{sub 3} linkers are formed in two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers in Na{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}. Close structural examinations suggest that the size of alkali metal is significant in determining the framework geometry as well as connection modes of transition metal cations. - Graphical abstract: Variable dimensions and frameworks were found in a series of quaternary zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4} (A = Na, Rb and Cs). - Highlights: • Five novel quaternary zinc selenites are synthesized. • All the selenites with different structures contain polarizable d{sup 10} and lone pair cations. • The size of alkali metal cations is significant in determining the framework geometry.« less

A Three-Dimensional Statistical Average Skull: Application of Biometric Morphing in Generating Missing Anatomy.

PubMed

Teshima, Tara Lynn; Patel, Vaibhav; Mainprize, James G; Edwards, Glenn; Antonyshyn, Oleh M

2015-07-01

The utilization of three-dimensional modeling technology in craniomaxillofacial surgery has grown exponentially during the last decade. Future development, however, is hindered by the lack of a normative three-dimensional anatomic dataset and a statistical mean three-dimensional virtual model. The purpose of this study is to develop and validate a protocol to generate a statistical three-dimensional virtual model based on a normative dataset of adult skulls. Two hundred adult skull CT images were reviewed. The average three-dimensional skull was computed by processing each CT image in the series using thin-plate spline geometric morphometric protocol. Our statistical average three-dimensional skull was validated by reconstructing patient-specific topography in cranial defects. The experiment was repeated 4 times. In each case, computer-generated cranioplasties were compared directly to the original intact skull. The errors describing the difference between the prediction and the original were calculated. A normative database of 33 adult human skulls was collected. Using 21 anthropometric landmark points, a protocol for three-dimensional skull landmarking and data reduction was developed and a statistical average three-dimensional skull was generated. Our results show the root mean square error (RMSE) for restoration of a known defect using the native best match skull, our statistical average skull, and worst match skull was 0.58, 0.74, and 4.4  mm, respectively. The ability to statistically average craniofacial surface topography will be a valuable instrument for deriving missing anatomy in complex craniofacial defects and deficiencies as well as in evaluating morphologic results of surgery.

Hexaaqua­cobalt(II) bis­(2,2′-sulfanediyldiacetato-κ3 O,S,O′)cobaltate(II) tetra­hydrate

PubMed Central

Wang, Huang; Gao, Shan; Ng, Seik Weng

2011-01-01

The two CoII atoms in the title salt, [Co(H2O)6][Co(C4H4O4S)2]·4H2O, exist in an octa­hedral coordination environment. In the cation, the Co atom is surrounded by six water mol­ecules, and in the anion, it is bis-O,S,O′-chelated by the thio­acetate ligands. The cations, anions and uncoordinated water mol­ecules are linked by O—H⋯O hydrogen bonds into a three-dimensional network. PMID:22219769

Synthetic and structural investigations of mercurous and mercuric organophosphonates and phenylarsonates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Padalwar, Nitin Balkrushna; Vidyasagar, Kanamaluru

2016-11-15

The following twelve mercurous and mercuric organophosphomates, bis/diphosphonates and phenylarsonates have been isolated and structurally characterized by single crystal X-ray diffraction, {sup 13}C-and {sup 31}P NMR, infrared and Raman spectroscopic methods: Hg{sub 2}(HO{sub 3}PC{sub 6}H{sub 5}){sub 2}(1), Hg{sub 2}(HO{sub 3}P(C{sub 6}H{sub 4})PO{sub 3}H)(2), Hg{sub 2}(HO{sub 3}P(C{sub 6}H{sub 4}){sub 2}PO{sub 3}H)(3), Hg{sub 2}(HO{sub 3}P(CH{sub 2}){sub 4}PO{sub 3}H)(4), Hg{sub 2}(O{sub 3}PC{sub 6}H{sub 5})·H{sub 2}O(5), (Hg{sub 2}){sub 2}(O{sub 3}P(CH{sub 2}){sub 2}PO{sub 3})(6), (Hg{sub 2}){sub 2}(O{sub 3}P(CH{sub 2}){sub 3}PO{sub 3})(7), Hg(O{sub 3}PC{sub 6}H{sub 5})·H{sub 2}O(8), Hg(O{sub 3}PCH{sub 2}C{sub 6}H{sub 5})·H{sub 2}O(9), Hg(O{sub 3}AsC{sub 6}H{sub 5})·H{sub 2}O(10), Hg{sub 3}(O{sub 3}AsC{sub 6}H{sub 5}){sub 2}(HO{sub 3}AsC{sub 6}H{submore » 5}){sub 2}(11) and (Hg{sub 2})Hg{sub 3}(O{sub 3}P(C{sub 6}H{sub 4})PO{sub 3}){sub 2}·2H{sub 2}O(12). Compounds 1–7 are the first examples of mercurous phosphonates and di/bisphosphonates. They contain Hg{sub 2}O{sub 6} units, which consist of Hg{sub 2}{sup 2+} cations with Hg-Hg bond of ~2.5 Å length. Phenylphosphonates 1 and 5 are layered compounds, whereas bis/diphosphonates 2, 3, 4, 6 and 7 have pillared-layered and three-dimensional structures. Compounds 8–11 are layered mercuric phosphonates and phenylarsonates. Compound 12 is a three-dimensional mixed-valent mercury phenylenebisphosphonate. - Graphical abstract: The first examples of mercurous organophosphonates and organodiphosphonates have layered, pillared-layered and three-dimensional structures.« less

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

Three-dimensional TiO2 nanowire@NiMoO4 ultrathin nanosheet core-shell arrays for lithium ion batteries

NASA Astrophysics Data System (ADS)

Cao, Minglei; Bu, Yi; Lv, Xiaowei; Jiang, Xingxing; Wang, Lichuan; Dai, Sirui; Wang, Mingkui; Shen, Yan

2018-03-01

This study reports a general and rational two-step hydrothermal strategy to fabricate three-dimensional (3D) TiO2 nanowire@NiMoO4 ultrathin nanosheet core-shell arrays (TNAs-NMO) as additives-free anodes for lithium-ion batteries (LIBs). The TNAs-NMO electrode delivers a reversible capacity of up to 446.6 mA h g-1 over 120 cycles at the current density of 0.2 A g-1 and a high rate capacity of 234.2 mA h g-1 at 2.0 A g-1. Impressively, the capacity retention efficiency is 74.7% after 2500 cycles at the high rate of 2.0 A g-1. In addition, the full cell consisting of TNAs-NMO anode and LCO cathode can afford a specific energy of up to 220.3 W h kg-1 (based on the entire mass of both electrodes). The high electrochemical performance of the TNAs-NMO electrode is ascribed to its 3D core-shell nanowire array architecture, in which the TiO2 nanowire arrays (TNAs) and the ultrathin NiMoO4 nanosheets exhibit strong synergistic effects. The TNAs maintain mechanical integrity of the electrode and the ultrathin NiMoO4 nanosheets contribute to high capacity and favorable electronic conductivity.

Syntheses, crystal structures, and properties of four coordination polymers based on mixed multi-N donor and polycarboxylate ligands

NASA Astrophysics Data System (ADS)

Chen, Shui-Sheng; Guo, Xing-Zhe; Zhao, Yue; Li, Wei-Dong

2018-02-01

Four new coordination polymers [Ni2(HL1)2(L1)3(BTC)2]·6H2O (1), [Ni2(L1)3(HBTC)2]·4H2O (2), [Cd2(L2)(BTC)(H2O)3]·2H2O (3) and [Cd2(HL2)(BTCA)] (4) were synthesized by reactions of nickel(II)/ cadmium(II) salts with rigid ligands of 1,4-di(1H-imidazol-4-yl)benzene (L1), 1,3-di(1-imidazolyl)-5-(4H-tetrazol-5-yl)benzene (HL2) and polycarboxylic acids of 1,3,5-benzenetricarboxylic acid (H3BTC), 1,2,4,5-benzenetetracarboxylic acid (H4BTCA), respectively. The structures of the complexes were determined by single crystal X-ray diffraction analysis. The complex 1 is one-dimensional (1D) chain while 2 is a (4, 4)-connected two-dimensional (2D) layered structure with 2D → 2D parallel interpenetration. Complex 3 is a rare tetranodal (3,4)-connected three-dimensional (3D) CrVTiSc architecture with Point (Schläfli) symbol of (4·82)(4·84·10)(42·82·102)(83), and compound 4 has the 2D network with (4,4) topology based on the [Cd2(COO)4] SBUs. The weak interactions such as hydrogen bonds and π···π stacking contribute to stabilize crystal structure and extend the low-dimensional entities into high-dimensional frameworks. The UV-vis absorption spectra of 1 - 4 are discussed. Moreover, the photo luminescent properties of 3 and 4 and gas sorption property of 2 have been investigated.

Numerical study of natural convection in a horizontal cylinder filled with water-based alumina nanofluid.

PubMed

Meng, Xiangyin; Li, Yan

2015-01-01

Natural heat convection of water-based alumina (Al2O3/water) nanofluids (with volume fraction 1% and 4%) in a horizontal cylinder is numerically investigated. The whole three-dimensional computational fluid dynamics (CFD) procedure is performed in a completely open-source way. Blender, enGrid, OpenFOAM and ParaView are employed for geometry creation, mesh generation, case simulation and post process, respectively. Original solver 'buoyantBoussinesqSimpleFoam' is selected for the present study, and a temperature-dependent solver 'buoyantBoussinesqSimpleTDFoam' is developed to ensure the simulation is more realistic. The two solvers are used for same cases and compared to corresponding experimental results. The flow regime in these cases is laminar (Reynolds number is 150) and the Rayleigh number range is 0.7 × 10(7) ~ 5 × 10(7). By comparison, the average natural Nusselt numbers of water and Al2O3/water nanofluids are found to increase with the Rayleigh number. At the same Rayleigh number, the Nusselt number is found to decrease with nanofluid volume fraction. The temperature-dependent solver is found better for water and 1% Al2O3/water nanofluid cases, while the original solver is better for 4% Al2O3/water nanofluid cases. Furthermore, due to strong three-dimensional flow features in the horizontal cylinder, three-dimensional CFD simulation is recommended instead of two-dimensional simplifications.

A pH-responsive emulsion stabilized by alginate-grafted anisotropic silica and its application in the controlled release of λ-cyhalothrin.

PubMed

Chen, Kai; Yu, Gaobo; He, Furui; Zhou, Qingfeng; Xiao, Dunchao; Li, Jiacheng; Feng, Yuhong

2017-11-15

Alginate (Alg) was grafted on the surface of anisotropic silica (SiO 2 -x) via the Ugi reaction (Alg-SiO 2 -1, Alg-SiO 2 -2, and Alg-SiO 2 -4). Compared with pristine SiO 2 -x, modified SiO 2 -x is more sensitive to pH. Three stable liquid paraffin-in-water emulsions were prepared with Alg-SiO2-1, Alg-SiO2-2, and Alg-SiO2-4. Alg-SiO 2 -2 exhibited satisfactory emulsification ability. The emulsions became more stable as emulsion pH varied from 2.0 to 6.2 because of polymer chain interactions that led to the formation of a three-dimensional network. When the emulsion pH varied from 6.2 to 8.0, the particle charge increased, in turn increasing interparticle the electrostatic interactions that increased emulsion stability. When the emulsion pH was 9.0, the subsequent decrease in particle charge, decreased the emulsion stability. The model drug λ-cyhalothrin was embedded in the emulsions. A sustained-release assay demonstrated that increasing emulsion pH from 3.0 to 8.0 decreased cumulative drug release from the emulsion from 99.7% to 13.5%. This result indicated that the emulsion is a pH triggered drug delivery system. The sustained-release curves of λ-cyhalothrin are describable by the Weibull model. Copyright © 2017 Elsevier Ltd. All rights reserved.

Cocrystallization of adamantane-1,3-dicarboxylic acid and 4,4'-bipyridine.

PubMed

Pan, Yue; Li, Kunhao; Bi, Wenhua; Li, Jing

2008-02-01

The cocrystallization of adamantane-1,3-dicarboxylic acid (adc) and 4,4'-bipyridine (4,4'-bpy) yields a unique 1:1 cocrystal, C(12)H(16)O(4).C(10)H(8)N(2), in the C2/c space group, with half of each molecule in the asymmetric unit. The mid-point of the central C-C bond of the 4,4'-bpy molecule rests on a center of inversion, while the adc molecule straddles a twofold rotation axis that passes through two of the adamantyl C atoms. The constituents of this cocrystal are joined by hydrogen bonds, the stronger of which are O-H...N hydrogen bonds [O...N = 2.6801 (17) A] and the weaker of which are C-H...O hydrogen bonds [C...O = 3.367 (2) A]. Alternate adc and 4,4'-bpy molecules engage in these hydrogen bonds to form zigzag chains. In turn, these chains are linked through pi-pi interactions along the c axis to generate two-dimensional layers. These layers are neatly packed into a stable crystalline three-dimensional form via weak C-H...O hydrogen bonds [C...O = 3.2744 (19) A] and van der Waals attractions.

Molecule-based magnets formed by bimetallic three-dimensional oxalate networks and chiral tris(bipyridyl) complex cations. The series [ZII(bpy)3][ClO4][MIICrIII(ox)3] (ZII = Ru, Fe, Co, and Ni; MII = Mn, Fe, Co, Ni, Cu, and Zn; ox = oxalate dianion).

PubMed

Coronado, E; Galán-Mascarós, J R; Gómez-García, C J; Martínez-Agudo, J M

2001-01-01

The synthesis, structure, and physical properties of the series of molecular magnets formulated as [ZII(bpy)3][ClO4][MIICrIII(ox)3] (ZII = Ru, Fe, Co, and Ni; MII = Mn, Fe, Co, Ni, Cu, and Zn; ox = oxalate dianion) are presented. All the compounds are isostructural to the [Ru(bpy)3][ClO4][MnCr(ox)3] member whose structure (cubic space group P4(1)32 with a = 15.506(2) A, Z = 4) consists of a three-dimensional bimetallic network formed by alternating MII and CrIII ions connected by oxalate anions. The identical chirality (lambda in the solved crystal) of all the metallic centers determines the 3D chiral structure adopted by these compounds. The anionic 3D sublattice leaves some holes where the chiral [Z(bpy)3]2+ and ClO4- counterions are located. These compounds behave as soft ferromagnets with ordering temperatures up to 6.6 K and coercive fields up to 8 mT.

Industry Strength Tool and Technology for Automated Synthesis of Safety-Critical Applications from Formal Specifications

DTIC Science & Technology

2015-11-01

28 2.3.4 Input/Output Automata ...various other modeling frameworks such as I/O Automata , Kahn Process Networks, Petri-nets, Multi-dimensional SDF, etc. are also used for designing...Formal Ideally suited to model DSP applications 3 Petri Nets Graphical Formal Used for modeling distributed systems 4 I/O Automata Both Formal

From Layered Structures to Cubic Frameworks. Expanding the Structural Diversity of Uranyl Carboxyphosphonates via the Incorporation of Cobalt

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alsobrook, Andrea N.; Hauser, Brad G.; Hupp, Joseph T.

2011-02-08

Five heterobimetallic U(VI)/Co(II) carboxyphosphonates have been synthesized under mild hydrothermal conditions by reacting UO 3, Co(CH 3CO 2) 2·4H 2O, and triethyl phosphonoacetate. These compounds, Co(H 2O) 4[(UO 2) 2(PO 3CH 2CO 2) 2(H 2O) 2] (CoUPAA-1), [Co(H 2O) 6][UO 2(PO 3CH 2CO 2)] 2·8H 2O (CoUPAA-2), Co(H 2O) 4[UO 2(PO 3CH 2CO 2)] 2·4H 2O (CoUPAA-3), Co(H 2O) 4[(UO 2) 62CH 2CO 2) 2O 2(OH) 3(H 2O) 3] 2·3H 2O (CoUPAA-4), and Co 2(UO 2) 6(PO 3CH 2CO 2) 3O 3(OH)(H 2O) 2·16H 2O (CoUPAA-5), range from two- to three-dimensional structures. CoUPAA-1 to CoUPAA-3 all possess uranyl carboxyphosphonate layersmore » that are separated by the Co(II) cation with varying degrees of hydration. CoUPAA-4 contains both UO 7 pentagonal bipyramids and UO 8 hexagonal bipyramids within the uranyl carboxyphosphonate plane. Unlike the first four low-symmetry compounds, CoUPAA-5 is a cubic, three-dimensional network with large cavities approximately 16 Å in diameter that are filled with cocrystallized water molecules. Differential gas absorption measurements performed on CoUPAA-5 displayed a surface area uptake for CO 2 of 40 m 2 g -1 at 273 K, and no uptake for N 2 at 77 K.« less

Absence of long range order in SrDy2O4 frustrated magnet due to trapped defects from a dimensionality crossover

NASA Astrophysics Data System (ADS)

Gauthier, Nicolas; Fennell, Amy; Uldry, Anne-Christine; Delley, Bernard; Sibille, Romain; White, Jonathan; Niedermayer, Christof; Pomjakushin, Vladimir; Kenzelmann, Michel; Prevost, Bobby; Desilets-Benoit, Alexandre; Bianchi, Andrea D.; Dabkowska, Hanna A.; Nilsen, Goran; Regnault, Louis-Pierre

The simultaneous occurence of geometrical frustration and low dimensionality can lead to strongly correlated fluctuating ground states. In the SrLn2O4 compounds, the Ln magnetic ions form one-dimensional (1D) zig-zag chains that have both of these characteristics, offering a playground to study novel states of matter. In SrDy2O4, the two inequivalent Dy3+ sites are Ising-like with perpendicular easy-axes, favouring the decoupling of neighbouring zig-zag chains. No long range order is observed down to T = 60 mK in zero field but diffuse neutron scattering indicates short range correlations that are consistent with those of the 1D Ising zig-zag chain model. AC susceptibility measurements indicate a slowing down of the fluctuations at low temperatures. We attribute this behaviour to the domain walls in the zig-zag chains. Experimental evidence of a dimensionality crossover at low temperatures in SrDy2O4 suggest that the domains walls are trapped because of interchain interactions, precluding long-range order to the lowest temperatures.

Honeycombs of triangles and magnetic frustration in SrL{sub 2}O{sub 4} (L=Gd, Dy, Ho, Er, Tm, and Yb)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karunadasa, H.; Regan, K.A.; Cava, R.J.

2005-04-01

The crystal structures, magnetic order, and susceptibility have been investigated for magnetically frustrated SrDy{sub 2}O{sub 4}, SrHo{sub 2}O{sub 4}, SrEr{sub 2}O{sub 4}, SrTm{sub 2}O{sub 4}, and SrYb{sub 2}O{sub 4}. Powder neutron-diffraction structural refinements reveal columns of LO{sub 6} octahedra that run along one crystallographic direction, with Sr-O polyhedra in the interstices. The lanthanide sublattice displays multiple triangular interconnections: one-dimensional strings form the backbones of four types of chains of lanthanide triangles sharing edges arranged in a honeycomb pattern. This crystal structure produces strong geometric frustration for the magnetic system that is evidenced in both magnetic susceptibility and neutron-scattering data atmore » low temperatures. The susceptibility measurements for the series, including SrGd{sub 2}O{sub 4} for which data are also reported, lack the sharp features characteristic of three-dimensional long-range magnetic ordering. Metamagnetic behavior is observed in the magnetization vs applied field data at 1.8 K for the cases of L=Dy, Er, and Ho. Magnetic neutron-scattering studies for the Dy and Er materials show only very broad magnetic scattering at low temperatures, while the Ho system exhibits long-range two-dimensional order. Any magnetic scattering in the Tm and Yb compounds, if present, was too weak to be detected in these measurements.« less

Self-encapsulation of [MII(phen)2(H2O)2]2+ (M=Co, Zn) in one-dimensional nanochannels of [MII(H2O)6(BTC)2]4- (M=Co, Cu, Mn): a high HQ/CAT ratio catalyst for hydroxylation of phenols.

PubMed

Bi, Jianhong; Kong, Lingtao; Huang, Zixiang; Liu, Jinhuai

2008-06-02

Four novel three-dimensional (3D) microporous supramolecular compounds containing nanosized channels, namely, [Co(phen)2(H2O)2]2[Co(H2O)6].2BTC.21.5H2O (1), [Co(phen)2(H2O)2]2[Cu(H2O)6].2BTC.21.5H2O (2), [Co(phen)2(H2O)2]2[Mn(H2O)6].2BTC.18H2O (3), and [Zn(phen)2(H2O)2]2[Mn(H2O)6].2BTC.22.5H2O (4), were synthesized from 1,3,5-benzenetricarboxylate (BTC), 1,10-phenanthroline (phen), and the transition-metal salt(s) by self-assembly. Single-crystal X-ray structural analysis showed that the resulting 3D microporous supramolecular frameworks consist of a two-dimensional (2D) hydrogen-bonded host framework of [MII(H2O)6(BTC)2]4- (M=Co for 1, Cu for 2, Mn for 3, 4) with rectangular-shaped cavities containing [MII(phen)2(H2O)2]2+ (M=Co for 1-3, Zn for 4) guests. The guest complex is encapsulated in the 2D hydrogen-bonded host framework by hydrogen bonding and aromatic pi-pi stacking interactions, forming the 3D hydrogen-bonded framework. The catalytic activities of 1, 2, 3, and 4 were studied using hydroxylation of phenols with 30% aqueous H2O2 as a test reaction. The compounds displayed a good phenol conversion ratio and excellent channel selectivity in the hydroxylation reaction, with a maximum hydroquinone (HQ)/catechol (CAT) ratio of 3.9.

Expanding the limits of endoscopic intraorbital tumor resection using 3-dimensional reconstruction.

PubMed

Gregorio, Luciano Lobato; Busaba, Nicolas Y; Miyake, Marcel M; Freitag, Suzanne K; Bleier, Benjamin S

2017-12-26

Endoscopic orbital surgery is a nascent field and new tools are required to assist with surgical planning and to ascertain the limits of the tumor resectability. We purpose to utilize three-dimensional radiographic reconstruction to define the theoretical lateral limit of endoscopic resectability of primary orbital tumors and to apply these boundary conditions to surgical cases. A three-dimensional orbital model was rendered in 4 representative patients presenting with primary orbital tumors using OsiriX open source imaging software. A 2-Dimensional plane was propagated between the contralateral nare and a line tangential to the long axis of the optic nerve reflecting the trajectory of a trans-septal approach. Any tumor volume falling medial to the optic nerve and/or within the space inferior to this plane of resectability was considered theoretically resectable regardless of how far it extended lateral to the optic nerve as nerve retraction would be unnecessary. Actual tumor volumes were then superimposed over this plan and correlated with surgical outcomes. Among the 4 lesions analyzed, two were fully medial to the optic nerve, one extended lateral to the optic nerve but remained inferior to the plane of resectability, and one extended both lateral to the optic nerve and superior to the plane of resectability. As predicted by the three-dimensional modeling, a complete resection was achieved in all lesions except one that transgressed the plane of resectability. No new diplopia or vision loss was observed in any patient. Three-dimensional reconstruction enhances preoperative planning for endoscopic orbital surgery. Tumors that extend lateral to the optic nerve may still be candidates for a purely endoscopic resection as long as they do not extend above the plane of resectability described herein. Copyright © 2017 Associação Brasileira de Otorrinolaringologia e Cirurgia Cérvico-Facial. Published by Elsevier Editora Ltda. All rights reserved.

Temperature-dependent and anisotropic optical response of layered Pr0.5Ca1.5MnO4 probed by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Majidi, M. A.; Thoeng, E.; Gogoi, P. K.; Wendt, F.; Wang, S. H.; Santoso, I.; Asmara, T. C.; Handayani, I. P.; van Loosdrecht, P. H. M.; Nugroho, A. A.; Rübhausen, M.; Rusydi, A.

2013-06-01

We study the temperature dependence as well as anisotropy of optical conductivity (σ1) in the pseudocubic single crystal Pr0.5Ca1.5MnO4 using spectrocopic ellipsometry. Three transition temperatures are observed and can be linked to charge-orbital (TCO/OO˜320 K), two-dimensional-antiferromagnetic (2D-AFM) (˜200 K), and three-dimensional AFM (TN˜125 K) orderings. Below TCO/OO, σ1 shows a charge-ordering peak (˜0.8 eV) with a significant blue shift as the temperature decreases. Calculations based on a model that incorporates a static Jahn-Teller distortion and assumes the existence of a local charge imbalance between two different sublattices support this assignment and explain the blue shift. This view is further supported by the partial spectral weight analysis showing the onset of optical anisotropy at TCO/OO in the charge-ordering region (0.5-2.5 eV). Interestingly, in the charge-transfer region (2.5-4 eV), the spectral weight shows anomalies around the T2D-AFM that we attribute to the role of oxygen-p orbitals in stabilizing the CE-type magnetic ordering. Our result shows the importance of spin, charge, orbital, and lattice degrees of freedom in this layered manganite.

Optical lithography of three-dimensional magnetophotonic microdevices

NASA Astrophysics Data System (ADS)

Nguyen, Dam Thuy Trang; Del Guercio, Olivia; Au, Thi Huong; Trinh, Duc Thien; Mai, Nguyen Phuong Thao; Lai, Ngoc Diep

2018-04-01

We have recently demonstrated a simple and low-cost fabrication technique, called low one-photon absorption direct laser writing, to realize desired polymeric microstructures. We present the use of this technique for fabrication of three-dimensional magnetophotonic devices on a photocurable homogeneous nanocomposite consisting of magnetite (Fe3O4) nanoparticles and a commercial SU8 photoresist. The fabricated magnetophotonic microstructures show strong response to an applied external magnetic field. Thus, various three-dimensional submicromechanical magnetophotonic devices, which can be mechanically driven by magnetic force, are designed and created. Potential applications of these devices are also discussed.

Three-Dimensional Honeycomb-Structural LiAlO2-Modified LiMnPO4 Composite with Superior High Rate Capability as Li-Ion Battery Cathodes.

PubMed

Li, Junzhe; Luo, Shaohua; Ding, Xueyong; Wang, Qing; He, Ping

2018-04-04

In the efforts toward the rapidly increasing demands for high-power application, cathode materials with three-dimensional (3D) architectures have been proposed. Here, we report the construction of the 3D LiAlO 2 -LiMnPO 4 /C cathode materials for lithium-ion batteries in an innovation way. The as-prepared 3D active materials LiMnPO 4 /C and the honeycomb-like Li-ion conductor LiAlO 2 framework are used as working electrode directly without additional usage of polymeric binder. The electrochemical performance has been improved significantly due to the special designed core-shell architectures of LiMnPO 4 /C@LiAlO 2 . The 3D binder-free electrode exhibits high rate capability as well as superior cycling stability with a capability of ∼105 mAh g -1 and 98.4% capacity retention after 100 cycles at a high discharge rate of 10 C. Such synthesis method adopted in our work can be further extended to other promising candidates and would also inspire new avenues of development of 3D materials for lithium-ion batteries.

Magnetic nanoparticle-loaded electrospun polymeric nanofibers for tissue engineering.

PubMed

Zhang, Heng; Xia, JiYi; Pang, XianLun; Zhao, Ming; Wang, BiQiong; Yang, LingLin; Wan, HaiSu; Wu, JingBo; Fu, ShaoZhi

2017-04-01

Magnetic nanoparticles have been one of the most attractive nanomaterials for various biomedical applications including magnetic resonance imaging (MRI), diagnostic contrast enhancement, magnetic cell separation, and targeted drug delivery. Three-dimensional (3-D) fibrous scaffolds have broad application prospects in the biomedical field, such as drug delivery and tissue engineering. In this work, a novel three-dimensional composite membrane composed of the tri-block copolymer poly(ε-caprolactone)-poly(ethylene glycol)-poly(ε-caprolactone) (PCL-PEG-PCL, PCEC) and magnetic iron oxide nanoparticles (Fe 3 O 4 NPs) were fabricated using electrospinning technology. The physico-chemical properties of the PCEC/Fe 3 O 4 membranes were investigated by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and differential scanning calorimetry (DSC). Morphological observation using scanning electron microscopy (SEM) showed that the composite fibers containing 5% Fe 3 O 4 nanoparticles had a diameter of 250nm. In vitro cell culture of NIH 3T3 cells on the PCEC/Fe 3 O 4 membranes showed that the PCEC/Fe 3 O 4 fibers might be a suitable scaffold for cell adhesion. Moreover, MTT analysis also demonstrated that the membranes possessed lower cytotoxicity. Therefore, this study revealed that the magnetic PCEC/Fe 3 O 4 fibers might have great potential for using in skin tissue engineering. Copyright © 2016 Elsevier B.V. All rights reserved.

Tetraammine(carbonato-κ(2) O,O')cobalt(III) perchlorate.

PubMed

Mohan, Singaravelu Chandra; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Jothivenkatachalam, Kandasamy

2013-01-01

In the title complex, [Co(CO3)(NH3)4]ClO4, both the cation and anion lie on a mirror plane. The Co(III) ion is coordinated by two NH3 ligands and a chelating carbonato ligand in the equatorial sites and by two NH3 groups in the axial sites, forming a distorted octa-hedral geometry. In the crystal, N-H⋯O hydrogen bonds connect the anions and cations, forming a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of (2E,2'E)-3,3'-(1,4-phenyl-ene)bis-[1-(2,4-di-fluoro-phen-yl)prop-2-en-1-one].

PubMed

Kwong, Huey Chong; Sim, Aijia; Chidan Kumar, C S; Then, Li Yee; Win, Yip-Foo; Quah, Ching Kheng; Naveen, S; Warad, Ismail

2017-12-01

The asymmetric unit of the title compound, C 24 H 14 F 4 O 2 , comprises of one and a half mol-ecules; the half-mol-ecule is completed by crystallographic inversion symmetry. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯F and C-H⋯O hydrogen bonds. Some of the C-H⋯F links are unusually short (< 2.20 Å). Hirshfeld surface analyses ( d norm surfaces and two-dimensional fingerprint plots) for the title compound are presented and discussed.

A series of three-dimensional lanthanide coordination polymers with rutile and unprecedented rutile-related topologies.

PubMed

Qin, Chao; Wang, Xin-Long; Wang, En-Bo; Su, Zhong-Min

2005-10-03

The complexes of formulas Ln(pydc)(Hpydc) (Ln = Sm (1), Eu (2), Gd (3); H2pydc = pyridine-2,5-dicarboxylic acid) and Ln(pydc)(bc)(H2O) (Ln = Sm (4), Gd (5); Hbc = benzenecarboxylic acid) have been synthesized under hydrothermal conditions and characterized by elemental analysis, IR, TG analysis, and single-crystal X-ray diffraction. Compounds 1-3 are isomorphous and crystallize in the orthorhombic system, space group Pbcn. Their final three-dimensional racemic frameworks can be considered as being constructed by helix-linked scalelike sheets. Compounds 4 and 5 are isostructural and crystallize in the monoclinic system, space group P2(1)/c. pydc ligands bridge dinuclear lanthanide centers to form the three-dimensional frameworks featuring hexagonal channels along the a-axis that are occupied by one-end-coordinated bc ligands. From the topological point of view, the five three-dimensional nets are binodal with six- and three-connected nodes, the former of which exhibit a rutile-related (4.6(2))(2)(4(2).6(9).8(4)) topology that is unprecedented within coordination frames, and the latter two species display a distorted rutile (4.6(2))(2)(4(2).6(10).8(3)) topology. Furthermore, the luminescent properties of 2 were studied.

From N=4 Galilean superparticle to three-dimensional non-relativistic N=4 superfields

NASA Astrophysics Data System (ADS)

Fedoruk, Sergey; Ivanov, Evgeny; Lukierski, Jerzy

2018-05-01

We consider the general N=4 , d = 3 Galilean superalgebra with arbitrary central charges and study its dynamical realizations. Using the nonlinear realization techniques, we introduce a class of actions for N=4 three-dimensional non-relativistic superparticle, such that they are linear in the central charge Maurer-Cartan one-forms. As a prerequisite to the quantization, we analyze the phase space constraints structure of our model for various choices of the central charges. The first class constraints generate gauge transformations, involving fermionic κ-gauge transformations. The quantization of the model gives rise to the collection of free N=4 , d = 3 Galilean superfields, which can be further employed, e.g., for description of three-dimensional non-relativistic N=4 supersymmetric theories.

2-(2,4-Dichloro­phen­yl)-2-oxoethyl 4-meth­oxy­benzoate

PubMed Central

Fun, Hoong-Kun; Chia, Tze Shyang; Shenvi, Seema; Isloor, Arun M.; Garudachari, B.

2011-01-01

In the title compound, C16H12Cl2O4, the dihedral angle between the benzene rings is 70.11 (6)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds into a three-dimensional network. A C—H⋯π inter­action is also observed. PMID:22199870

Unusual (mu-aqua)bis(mu-carboxylate) bridge in homometallic M(II) (M=Mn, Co and Ni) two-dimensional compounds based on the 1,2,3,4-butanetetracarboxylic acid: synthesis, structure, and magnetic properties.

PubMed

Cañadillas-Delgado, Laura; Fabelo, Oscar; Pásan, Jorge; Delgado, Fernando S; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina

2007-09-03

The first coordination compounds of 1,2,3,4-butanetetracarboxylate anion (butca4-) of the formula [M2(butca)(H2O)5]n.2nH2O [M=Mn(II) (1), Co(II) (2), and Ni(II) (3)] were prepared and their X-ray crystal structures and magnetic properties investigated. The three complexes have a very similar two-dimensional structure which consists of (4,4) networks, 1 and 2 being isostructural. The tetracarboxylate ligand acts as a 4-fold connector leading to two-dimensional (4,4) networks of metal atoms, this topology being possible because of its planar conformation. The nodes of these networks are formed by dinuclear motifs which exhibit the unusual (mu-aqua)bis(mu-carboxylate) bridging unit which is analogous to that observed in some molecules of biological interest. The variable-temperature magnetic susceptibility measurements of 1-3 show that 1 and 2 are antiferromagnetically coupled systems whereas 3 exhibits a ferromagnetic behavior. The analysis of the magnetic data of 1-3 through a simple dinuclear model allowed the determination of the values of the magnetic coupling (J) -3.6 (1), -1.2 (2), and +1.47 cm(-1) (3) with the Hamiltonian being defined as H=-JSA.SB. The countercomplementarity between the two bridges (aqua and syn-syn carboxylate) accounts for the trend exhibited by the values of the magnetic coupling in this family.

A series of Cadmium(II) complexes with 2-substituted terephthalate building block and N-Donor co-ligands: Structural diversity and fluorescence properties

NASA Astrophysics Data System (ADS)

Ren, Yixia; Zhou, Shanhong; Wang, Zhixiang; Zhang, Meili; Wang, Jijiang; Cao, Jia

2017-11-01

Four new Cd(II) complexes have been prepared based on 1,2,4-trimellitic acid (H3tma) and monosodium 2-sulfoterephthalate (2-NaH2stp), formulated as [Cd2(Htma)2 (dpp)2(H2O)] (1), [Cd3 (tma)2 (2,4-bipy)4(H2O)2] (2), [Cd (2-Hstp) (2,2'-bipy)2]·2H2O (3) and [Cd (2-Hstp) (2,4-bipy) (H2O)2] (4) (dpp = dipyrido [3,2-a:2‧,3'-c] phenazine, 2,4-bipy = 2,4-bipyridine, 2,2'-bipy = 2,2'- bipyridine) by hydrothermal method. X-ray diffraction structural analyses show all these complexes crystallized in triclinic crystal system of Pī space group, but their structures are diverse. Complex 1 exhibits an infinite one-dimensional chain featuring the left- and right-handed stranded chains interweaved each other. For 2, the two-dimensional network is constructed by one-dimensional ladder-like chain linked by Cd2 ions. In complex 3, the cadmium ion is surrounded with one 2-Hstp2- anion and two 2,2'-bipy molecules. Complex 4 is also a discrete structure based on a metallic dimer unit. In all these complexes, the N-donor co-ligands take the important roles in the assembly of three-dimensional supramolecular structures. The fluorescence properties of complexes 1-4 could be assigned to the π - π* transition of organic ligands.

Three-dimensional graphene foam supported Fe₃O₄ lithium battery anodes with long cycle life and high rate capability.

PubMed

Luo, Jingshan; Liu, Jilei; Zeng, Zhiyuan; Ng, Chi Fan; Ma, Lingjie; Zhang, Hua; Lin, Jianyi; Shen, Zexiang; Fan, Hong Jin

2013-01-01

Fe3O4 has long been regarded as a promising anode material for lithium ion battery due to its high theoretical capacity, earth abundance, low cost, and nontoxic properties. However, up to now no effective and scalable method has been realized to overcome the bottleneck of poor cyclability and low rate capability. In this article, we report a bottom-up strategy assisted by atomic layer deposition to graft bicontinuous mesoporous nanostructure Fe3O4 onto three-dimensional graphene foams and directly use the composite as the lithium ion battery anode. This electrode exhibits high reversible capacity and fast charging and discharging capability. A high capacity of 785 mAh/g is achieved at 1C rate and is maintained without decay up to 500 cycles. Moreover, the rate of up to 60C is also demonstrated, rendering a fast discharge potential. To our knowledge, this is the best reported rate performance for Fe3O4 in lithium ion battery to date.

Poly[[(μ2-acetato-κ3 O,O′:O′)aqua­bis­(μ3-isonicotinato-κ3 O:O′:N)samarium(III)silver(I)] perchlorate

PubMed Central

Zhu, Li-Cai; Zhu, Si-Ming

2011-01-01

The title compound, {[AgSm(C6H4NO2)2(CH3CO2)(H2O)]ClO4}n, is a three-dimensional heterobimetallic complex constructed from a repeating dimeric unit. Only half of the dimeric moiety is found in the asymmetric unit; the unit cell is completed by crystallographic inversion symmetry. The SmIII ion is eight-coordinated by four O atoms of four different isonicotinate ligands, three O atoms of two different acetate ligands, and one O atom of a water mol­ecule. The two-coordinate AgI ion is bonded to two N atoms of two different isonicotinate anions, thereby connecting the disamarium units. In addition, the isonicotinate ligands also act as bridging ligands, generating a three-dimensional network. The coordinated water mol­ecules link the carboxyl­ate group and acetate ligands by O—H⋯O hydrogen bonding. Another O—H⋯O hydrogen bond is observed in the crystal structure. The perchlorate ion is disordered over two sites with site-occupancy factors of 0.560 (11) and 0.440 (11), whereas the methyl group of the acetate ligand is disordered over two sites with site-occupancy factors of 0.53 (5) and 0.47 (5). PMID:22090841

Quasi-two-dimensional fluctuations in the magnetization of L a 1.9 C a 1.1 C u 2 O 6 + δ superconductors

DOE PAGES

Shi, Xiaoya; Dimitrov, I. K.; Ozaki, Toshinori; ...

2017-11-01

We report the results of magnetization measurements with the magnetic field applied along the c axis on superconducting La 1.9Ca 1.1Cu 2O 6+δ single crystals processed under ultrahigh oxygen pressure. Strong fluctuation effects were found in both low- and high-field regimes. Scaling analysis of the high-field magnetization data near the critical temperature (T c = 53.5K) region reveals the characteristics of critical fluctuation behavior of quasi-two-dimensional (2D) superconductivity, described by Ginzburg-Landau theory using the lowest Landau level approximation. Low-field magnetic susceptibility data can be successfully explained by the Lawrence-Doniach model for a quasi-2D superconductor, from which we obtained the amore » b plane Ginzburg-Landau coherence length of this system, ξ ab(0) = 11.8 ± 0.9 Å . The coherence length along the c axis, ξ c(0), is estimated to be about 1.65 Å, which is in between those of 2D cuprate systems, such as Bi 2Sr 2Ca 2Cu 3O 10 and Bi 2Sr 2CaCu 2O 8, and quasi-three-dimensional (3D) cuprate systems, such as overdoped La 2-xSr xCuO 4 and YBa 2Cu 3O 7-δ. Our studies suggest a strong interplay among the fluctuation effects, dimensionalities, and the ratios of the interlayer Cu-O plane spacing, s , to the c-axis coherence lengths. A high s/ξ c(0) was observed in the high-pressure oxygenated La 1.9Ca 1.1Cu 2O 6+δ, and that apparently drives this system to behave more like a quasi-2D superconductor.« less

Quasi-two-dimensional fluctuations in the magnetization of L a 1.9 C a 1.1 C u 2 O 6 + δ superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Xiaoya; Dimitrov, I. K.; Ozaki, Toshinori

We report the results of magnetization measurements with the magnetic field applied along the c axis on superconducting La 1.9Ca 1.1Cu 2O 6+δ single crystals processed under ultrahigh oxygen pressure. Strong fluctuation effects were found in both low- and high-field regimes. Scaling analysis of the high-field magnetization data near the critical temperature (T c = 53.5K) region reveals the characteristics of critical fluctuation behavior of quasi-two-dimensional (2D) superconductivity, described by Ginzburg-Landau theory using the lowest Landau level approximation. Low-field magnetic susceptibility data can be successfully explained by the Lawrence-Doniach model for a quasi-2D superconductor, from which we obtained the amore » b plane Ginzburg-Landau coherence length of this system, ξ ab(0) = 11.8 ± 0.9 Å . The coherence length along the c axis, ξ c(0), is estimated to be about 1.65 Å, which is in between those of 2D cuprate systems, such as Bi 2Sr 2Ca 2Cu 3O 10 and Bi 2Sr 2CaCu 2O 8, and quasi-three-dimensional (3D) cuprate systems, such as overdoped La 2-xSr xCuO 4 and YBa 2Cu 3O 7-δ. Our studies suggest a strong interplay among the fluctuation effects, dimensionalities, and the ratios of the interlayer Cu-O plane spacing, s , to the c-axis coherence lengths. A high s/ξ c(0) was observed in the high-pressure oxygenated La 1.9Ca 1.1Cu 2O 6+δ, and that apparently drives this system to behave more like a quasi-2D superconductor.« less

Potassium deca­borate monohydrate

PubMed Central

Gao, Yi-Hong

2011-01-01

In the crystal structure of the title compound, K2[B10O14(OH)4]·H2O, the polyborate [B10O14(OH)4]2− anions are linked together through their common O atoms, forming a helical chain-like structure. Adjacent chains are further connected into a three-dimensional structure by O—H⋯O hydrogen bonds. The water mol­ecules and potassium cations are located between these chains. Further O—H⋯O hydrogen bonds occur between the anions and the water mol­ecules PMID:22058681

Hydrothermal synthesis, crystal structure and properties of 2-D and 3-D lanthanide sulfates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu Yan; Ding Shaohua; Zheng Xuefang

2007-07-15

Two new lanthanum sulfates DySO{sub 4}(OH) 1 and Eu{sub 2}(SO{sub 4}){sub 3}(H{sub 2}O){sub 8} 2 have been hydrothermally synthesized. The colorless crystals were characterized by IR, TGA, ICP and XRD. The structure was determined by single-crystal X-ray diffraction. 1 crystallizes with monoclinic symmetry, space group P2(1)/n [a=7.995(4) A, b=10.945(5) A, c=8.164(4) A, {alpha}=90{sup o}, {beta}=93.619(6){sup o}, {gamma}=90{sup o}, V=713.0(5) A{sup 3}, Z=8]. It displays a three-dimensional framework, based on the novel Dy-O chains connected by the sulfate groups through helical chains. 2 crystallizes with monoclinic symmetry, space group C2/c, [a=13.5605(17) A, b=6.7676(8) A, c=18.318(2) A, {alpha}=90{sup o}, {beta}=102.265(2){sup o}, {gamma}=90{supmore » o}, V=1642.7 (4) A{sup 3}, Z=4]. Its layered framework is attained by the europium atoms connected by the sulfate groups arranged in a helical manner. - Graphical abstract: Two new lanthanum sulfates DySO{sub 4}(OH) 1 and Eu{sub 2} (SO{sub 4}){sub 3} (H{sub 2}O){sub 8} 2 have been hydrothermally synthesized. The colorless crystals were characterized by IR, TGA, ICP and XRD. The structure was determined by single-crystal X-ray diffraction. It displays a three dimensional framework, based on the novel Dy-O chains connected by the sulfate groups through helical chains.« less

Temperature-dependent band structure of SrTiO3 interfaces

NASA Astrophysics Data System (ADS)

Raslan, Amany; Lafleur, Patrick; Atkinson, W. A.

2017-02-01

We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO3 and a number of polar cap layers, including LaTiO3, LaAlO3, and GdTiO3. The model treats conduction electrons within a tight-binding approximation and the dielectric polarization via a Landau-Devonshire free energy that incorporates strontium titanate's strongly nonlinear, nonlocal, and temperature-dependent dielectric response. The self-consistent band structure comprises a mix of quantum 2D states that are tightly bound to the interface and quasi-three-dimensional (3D) states that extend hundreds of unit cells into the SrTiO3 substrate. We find that there is a substantial shift of electrons away from the interface into the 3D tails as temperature is lowered from 300 K to 10 K. This shift is least important at high electron densities (˜1014cm-2 ) but becomes substantial at low densities; for example, the total electron density within 4 nm of the interface changes by a factor of two for 2D electron densities ˜1013cm-2 . We speculate that the quasi-3D tails form the low-density high-mobility component of the interfacial electron gas that is widely inferred from magnetoresistance measurements.

Energy deposition and ion production from thermal oxygen ion precipitation during Cassini's T57 flyby

NASA Astrophysics Data System (ADS)

Snowden, Darci; Smith, Michael; Jimson, Theodore; Higgins, Alex

2018-05-01

Cassini's Radio Science Investigation (RSS) and Langmuir Probe observed abnormally high electron densities in Titan's ionosphere during Cassini's T57 flyby. We have developed a three-dimensional model to investigate how the precipitation of thermal magnetospheric O+ may have contributed to enhanced ion production in Titan's ionosphere. The three-dimensional model builds on previous work because it calculates both the flux of oxygen through Titan's exobase and the energy deposition and ion production rates in Titan's atmosphere. We find that energy deposition rates and ion production rates due to thermal O+ precipitation have a similar magnitude to the rates from magnetospheric electron precipitation and that the simulated ionization rates are sufficient to explain the abnormally high electron densities observed by RSS and Cassini's Langmuir Probe. Globally, thermal O+ deposits less energy in Titan's atmosphere than solar EUV, suggesting it has a smaller impact on the thermal structure of Titan's neutral atmosphere. However, our results indicate that thermal O+ precipitation can have a significant impact on Titan's ionosphere.

Two- and three-dimensional lanthanide-organic frameworks constructed using 1-hydro-6-oxopyridine-3-carboxylate and oxalate ligands.

PubMed

Liu, Cai-Ming; Xiong, Ming; Zhang, De-Qing; Du, Miao; Zhu, Dao-Ben

2009-08-07

6-Hydroxypyridine-3-carboxylic acid (6-HOPy-3-CO(2)H) reacts with Ln(2)O(3) (Ln = Nd, Sm, Eu, Gd) and oxalic acid (H(2)OX) under hydrothermal conditions to generate four novel lanthanide-organic coordination polymeric networks [Ln(2)(1H-6-Opy-3-CO(2))(2)(OX)(2)(H(2)O)(3)] x 2.5 H(2)O (Ln = Nd, 1; Sm, 2; 1H-6-Opy-3-CO(2)(-) = 1-hydro-6-oxopyridine-3-carboxylate) and [Ln(1H-6-Opy-3-CO(2))(OX)(H(2)O)(2)] x H(2)O (Ln = Eu, 3; Gd, 4). The new co-ligand 1H-6-Opy-3-CO(2)(-) anion was generated by the autoisomerization of the single deprotonated 6-HOPy-3-CO(2)(-) anion (from the enol form into the ketone one). 1 and 2 are isomorphous, they possess a three-dimensional architecture constructed from Ln(3+) ions bridged by oxalate anions and two types of 1H-6-Opy-3-CO(2)(-) bridges, showing a three-nodal (4,5)-connected topology (3.4(2).5(2).6(3).7.8)(2)(3.5(3).6(2))(2)(3(2).6.7(2).8) or a simplified uninodal 6-connected topology (3(3).4(6).5(5).6), both topologies are completely new; while only one type of 1H-6-Opy-3-CO(2)(-) bridge is used to construct the two-dimensional layer networks of 3 and 4 besides oxalate bridges, both complexes 3 and 4 are isostructural, exhibiting the honeycomb topology 6(3). The lanthanide contraction effect is believed to play a key role in directing the formation of a particular structure. A magnetic study of 1-3 indicated that the coupling interaction between Ln(3+) ions is weak.

A virtual reality atlas of craniofacial anatomy.

PubMed

Smith, Darren M; Oliker, Aaron; Carter, Christina R; Kirov, Miro; McCarthy, Joseph G; Cutting, Court B

2007-11-01

Head and neck anatomy is complex and represents an educational challenge to the student. Conventional two-dimensional illustrations inherently fall short in conveying intricate anatomical relationships that exist in three dimensions. A gratis three-dimensional virtual reality atlas of craniofacial anatomy is presented in an effort to address the paucity of readily accessible and customizable three-dimensional educational material available to the student of head and neck anatomy. Three-dimensional model construction was performed in Alias Maya 4.5 and 6.0. A basic three-dimensional skull model was altered to include surgical landmarks and proportions. Some of the soft tissues were adapted from previous work, whereas others were constructed de novo. Texturing was completed with Adobe Photoshop 7.0 and Maya. The Internet application was designed in Viewpoint Enliven 1.0. A three-dimensional computer model of craniofacial anatomy (bone and soft tissue) was completed. The model is compatible with many software packages and can be accessed by means of the Internet or downloaded to a personal computer. As the three-dimensional meshes are publicly available, they can be extensively manipulated by the user, even at the polygonal level. Three-dimensional computer graphics has yet to be fully exploited for head and neck anatomy education. In this context, the authors present a publicly available computer model of craniofacial anatomy. This model may also find applications beyond clinical medicine. The model can be accessed gratis at the Plastic and Reconstructive Surgery Web site or obtained as a three-dimensional mesh, also gratis, by contacting the authors.

Na7Cr4(P2O7)4PO4

PubMed Central

Bourguiba Fakhar, Noura; Zid, Mohamed Faouzi; Driss, Ahmed

2013-01-01

The title compound, hepta­sodium tetra­chromium(III) tetra­kis­(diphosphate) orthophosphate, was synthesized by solid-state reaction. Its structure is isotypic with that of Na7 M 4(P2O7)4PO4 (M = In, Al) compounds and is made up from a three-dimensional [(CrP2O7)4PO4]7− framework with channels running along [001]. The three Na+ cations are located in the voids of the framework. One of the cations is situated on a general position, one is equally disordered around a twofold rotation axis and one is on a fourfold rotoinversion axis. The isolated PO4 tetra­hedron of the anionic framework is also situated on the -4 axis. Structural relationships between the title compound and different diphosphates containing MP2O11 units (M = Mo, V) are discussed. PMID:23723751

Aromatic carboxylate effect on dimensionality of three bis(benzimidazole)-based cobalt(II) coordination polymers: Syntheses, structures and properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Ju-Wen; Gong, Chun-Hua; Hou, Li-Li

2013-09-15

Three new metal-organic coordination polymers [Co(4-bbc){sub 2}(bbbm)] (1), [Co(3,5-pdc)(bbbm)]·2H{sub 2}O (2) and [Co(1,4-ndc)(bbbm)] (3) (4-Hbbc=4-bromobenzoic acid, 3,5-H{sub 2}pdc=3,5-pyridinedicarboxylic acid, 1,4-H{sub 2}ndc=1,4-naphthalenedicarboxylic acid and bbbm=1,1-(1,4-butanediyl)bis-1H-benzimidazole) were hydrothermally synthesized and structurally characterized. Polymer 1 is a 1D chain formed by the bbbm ligands and Co{sup II} ions. Polymer 2 exhibits a 2D network with a (3·4·5)(3{sup 2}·4·5·6{sup 2}·7{sup 4}) topology. Polymer 3 possesses a 3D three-fold interpenetrating framework. The versatile structures of title polymers indicate that the aromatic carboxylates have an important influence on the dimensionality of 1–3. Moreover, the thermal stability, electrochemical and luminescent properties of 1–3 were investigated. - graphicalmore » abstract: Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were hydrothermally synthesized and structurally characterized. The aromatic carboxylates play a key role in the dimensionality of three polymers. The electrochemical and luminescent properties of three polymers were investigated. Display Omitted - Highlights: • Three bis(benzimidazole)-based cobalt(II) coordination polymers tuned by aromatic carboxylates were obtained. • The aromatic carboxylates have an important influence on the dimensionality of three polymers. • The electrochemical and luminescent properties of three polymers were investigated.« less

Intermolecular C-H···O, Cl···Cl and π-π interactions in the 2-dichloromethyl derivative of vitamin K3.

PubMed

Soave, Raffaella; Colombo, Pietro

2013-12-15

The title 1,4-naphthoquinone, 2-dichloromethyl-3-methyl-1,4-dihydronaphthalene-1,4-dione, C12H8Cl2O2, is a chlorinated derivative of vitamin K3, which is a synthetic compound also known as menadione. Molecules of (I) are planar and lie on a crystallographic mirror plane (Z' = 0.5) in the space group Pnma. They are connected to each other by C-H···O hydrogen bonds, forming two-dimensional layers parallel to the ac plane. In addition, Cl···Cl and π-π interactions link adjacent molecules in different layers, thus forming zigzag ribbons along the b axis, such that a three-dimensional architecture is generated.

Crystal structure of tin(IV) chloride octa­hydrate

PubMed Central

Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

2014-01-01

The title compound, [SnCl4(H2O)2]·6H2O, was crystallized according to the solid–liquid phase diagram at lower temperatures. It is built-up of SnCl4(H2O)2 octa­hedral units (point group symmetry 2) and lattice water mol­ecules. An intricate three-dimensional network of O—H⋯O and O—H⋯Cl hydrogen bonds between the complex molecules and the lattice water molecules is formed in the crystal structure. PMID:25552971

Rational Organization of Lanthanide-Based SMM Dimers into Three-Dimensional Networks.

PubMed

Yi, Xiaohui; Calvez, Guillaume; Daiguebonne, Carole; Guillou, Olivier; Bernot, Kevin

2015-06-01

Optimization of the reaction of [Ln(hfac)3]·2H2O and pyridine-N-oxide (PyNO), which is known to afford double-bridged dimers, leads to triple-bridged dimers of formula [(Ln(hfac)3)2(PyNO)3] (Ln = Gd (1), Dy (2)) from which the Dy derivative (2) behaves as a single-molecule magnet (SMM). The pseudo threefold axis symmetry of this zero-dimensional building block makes possible its extension into a tridimensional network. By changing PyNO for 4,4'-bipyridine N,N'-dioxide (4,4'BipyNO) a tridimensional compound of formula {[Ln(hfac)3]2(4,4'BipyNO)2]} (Ln = Eu (3), Gd (4), and Dy (5)) is then rationally obtained. This covalent three-dimensional (3D) network has a remarkably high cell volume (V = 24 419 A(3)) and is an arrangement of interpenetrated 3D subnetworks whose triple-bridged dimers still behave as SMMs.

Hydrothermal synthesis and structural characterization of a novel three-dimensional supramolecular framework constructed by zinc salt and pyridine-2,5-dicarboxylate

NASA Astrophysics Data System (ADS)

Wang, Xinlong; Qin, Chao; Wang, Enbo; Hu, Changwen; Xu, Lin

2004-07-01

A novel metal-organic coordination polymer, [Zn(PDB)(H 2O) 2] 4 n (H 2PDB=pyridine-2,5-dicarboxylic acid), has been hydrothermally synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. Colorless crystals crystallized in the triclinic system, space group P-1, a=7.0562(14) Å, b=7.38526(15) Å, c=18.4611(4) Å, α=90.01(3)°, β=96.98(3)°, γ=115.67(3)°, V=859.1(3) Å 3, Z=1 and R=0.0334. The structure of the compound exhibits a novel three-dimensional supramolecular network, mainly based on multipoint hydrogen bonds originated from within and outside of a large 24-membered ring. Interestingly, the three-dimensional network consists of one-dimensional parallelogrammic channels in which coordinated water molecules point into the channel wall.

Bis(2,4-dibromo-6-formyl­phenolato-κ2 O,O′)copper(II)

PubMed Central

Li, Guang Zhao; Zhang, Shu Hua; Liu, Zheng

2008-01-01

In the title compound, [Cu(C7H3Br2O2)2], the CuII atom, which lies on an inversion centre, is coordinated by four O atoms from two chelating bidentate 2,4-dibromo-6-formyl­phenolate ligands in a slightly distorted square-planar coordination geometry. In the crystal structure, short inter­molecular Br⋯Br [3.516 (4) and 3.653 (4) Å] and Cu⋯Br [3.255 (1) Å] contacts together with C—H⋯O hydrogen bonds generate a three-dimensional network. PMID:21200624

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Yi, E-mail: zhouyihn@163.com; Huang, Yan; Li, Dang

Graphical abstract: SEM images of the samples synthesized at different hydrothermal temperatures for 8 h: (a) 75; (b) 100; (c) 120; and (d) 140°C, followed by calcination at 450 °C for 2 h. Highlights: ► Effects of calcination temperature on the phase transformation were studied. ► Effects of hydrothermal temperature and time on the morphology growth were studied. ► A two-stage reaction mechanism for the formation was presented. ► The photocatalytic activity was evaluated under sunlight irradiation. ► Effects of calcination temperature on the photocatalytic activity were studied. - Abstract: Novel three-dimensional sea-urchin-like hierarchical TiO{sub 2} superstructures were synthesized onmore » a Ti plate in a mixture of H{sub 2}O{sub 2} and NaOH aqueous solution by a facile one-pot hydrothermal method at a low temperature, followed by protonation and calcination. The results of series of electron microscopy characterizations suggested that the hierarchical TiO{sub 2} superstructures consisted of numerous one-dimensional nanostructures. The microspheres were approximately 2–4 μm in diameter, and the one-dimensional TiO{sub 2} nanostructures were up to 600–700 nm long. A two-stage reaction mechanism, i.e., initial growth and then assembly, was proposed for the formation of these architectures. The three-dimensional sea-urchin-like hierarchical TiO{sub 2} microstructures showed excellent photocatalytic activity for the degradation of Rhodamine B aqueous solution under sunlight irradiation, which was attributed to the special three-dimensional hierarchical superstructure, and increased number of surface active sites. This novel superstructure has promising use in practical aqueous purification.« less

The study of integration about measurable image and 4D production

NASA Astrophysics Data System (ADS)

Zhang, Chunsen; Hu, Pingbo; Niu, Weiyun

2008-12-01

In this paper, we create the geospatial data of three-dimensional (3D) modeling by the combination of digital photogrammetry and digital close-range photogrammetry. For large-scale geographical background, we make the establishment of DEM and DOM combination of three-dimensional landscape model based on the digital photogrammetry which uses aerial image data to make "4D" (DOM: Digital Orthophoto Map, DEM: Digital Elevation Model, DLG: Digital Line Graphic and DRG: Digital Raster Graphic) production. For the range of building and other artificial features which the users are interested in, we realize that the real features of the three-dimensional reconstruction adopting the method of the digital close-range photogrammetry can come true on the basis of following steps : non-metric cameras for data collection, the camera calibration, feature extraction, image matching, and other steps. At last, we combine three-dimensional background and local measurements real images of these large geographic data and realize the integration of measurable real image and the 4D production.The article discussed the way of the whole flow and technology, achieved the three-dimensional reconstruction and the integration of the large-scale threedimensional landscape and the metric building.

Crystal growth, differential gas adsorption, high thermal stability, and reversible coordination of two new barium-organic frameworks, Ba(SBA)(DMF){sub 4} and Ba{sub 2}(BTEC)(H{sub 2}O)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halake, Shobha; Ok, Kang Min, E-mail: kmok@cau.ac.kr

2015-11-15

Single crystals of two barium-organic framework materials, Ba(SBA)(DMF){sub 4} (CAUMOF-15) and Ba{sub 2}(BTEC)(H{sub 2}O) (CAUMOF-16), have been grown through solvothermal reactions (H{sub 2}SBA=4,4′-sulfonyldibenzoic acid and H{sub 4}BTEC=1,2,4,5-benzenetetracarboxylic acid). The crystal structures of the reported frameworks have been determined by single-crystal X-ray diffraction. The materials have been fully characterized by powder X-ray diffraction (PXRD), elemental analyses, Infrared (IR) spectroscopy, and thermogravimetric analyses (TGA). CAUMOF-15 reveals a three-dimensional open-framework that comprises of an inorganic motif with one-dimensional chains and the SBA linkers. CAUMOF-16 shows another three-dimensional backbone consisting of layers of edge-shared BaO{sub 9} and BaO{sub 10} polyhedra, and BTEC pillars. Bothmore » of the 3D frameworks exhibit relatively high thermal stabilities. The PXRD and IR spectral data confirm that CAUMOF-15 and CAUMOF-16 reveal reversible coordinations of the respective solvent molecules, DMF and H{sub 2}O. Gas adsorption properties towards nitrogen, hydrogen, and carbon dioxide have been also investigated. - Graphical abstract: Crystals of two new barium-organic frameworks, Ba(SBA)(DMF){sub 4} and Ba{sub 2}(BTEC)(H{sub 2}O), exhibiting a differential gas adsorption, a high thermal stability, and a reversible coordination of solvent molecules have been grown. - Highlights: • Crystals of two new 3D Ba-MOFs are grown. • The two Ba-MOFs reveal very high thermal stabilities up to ca. 400 °C. • Ba(SBA)(DMF){sub 4} exhibits differential gas adsorption properties. • The two Ba-MOFs show reversible coordination of the solvent molecules.« less

Construction of Hierarchical CNT/rGO-Supported MnMoO4 Nanosheets on Ni Foam for High-Performance Aqueous Hybrid Supercapacitors.

PubMed

Mu, Xuemei; Du, Jingwei; Zhang, Yaxiong; Liang, Zhilin; Wang, Huan; Huang, Baoyu; Zhou, Jinyuan; Pan, Xiaojun; Zhang, Zhenxing; Xie, Erqing

2017-10-18

Rationally designed conductive hierarchical nanostructures are highly desirable for supporting pseudocapacitive materials to achieve high-performance electrodes for supercapacitors. Herein, manganese molybdate nanosheets were hydrothermally grown with graphene oxide (GO) on three-dimensional nickel foam-supported carbon nanotube structures. Under the optimal graphene oxide concentration, the obtained carbon nanotubes/reduced graphene oxide/MnMoO 4 composites (CNT/rGO/MnMoO 4 ) as binder-free supercapacitor cathodes perform with a high specific capacitance of 2374.9 F g -1 at the scan rate of 2 mV s -1 and good long-term stability (97.1% of the initial specific capacitance can be maintained after 3000 charge/discharge cycles). The asymmetric device with CNT/rGO/MnMoO 4 as the cathode electrode and the carbon nanotubes/activated carbon on nickel foam (CNT-AC) as the anode electrode can deliver an energy density of 59.4 Wh kg -1 at the power density of 1367.9 W kg -1 . These superior performances can be attributed to the synergistic effects from each component of the composite electrodes: highly pseudocapacitive MnMoO 4 nanosheets and three-dimensional conductive Ni foam/CNTs/rGO networks. These results suggest that the fabricated asymmetric supercapacitor can be a promising candidate for energy storage devices.

Magnetic interactions in praseodymium ruthenate Pr{sub 3}RuO{sub 7} with fluorite-related structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Inabayashi, Masaki; Doi, Yoshihiro; Wakeshima, Makoto

2017-06-15

Solid solutions Pr{sub 3}(Ru{sub 1-x}Ta{sub x})O{sub 7} (0≤x≤1.0) and (Pr{sub 1-x}Y{sub x}){sub 3}RuO{sub 7} (0≤x≤0.7) were obtained as a single phase compound. They crystallize in an orthorhombic superstructure derived from that of the cubic fluorite with space group Cmcm. The results of the Rietveld analysis for X-ray diffraction profiles of Pr{sub 3}(Ru{sub 1-x}Ta{sub x})O{sub 7} showed that Ru and Ta atoms are randomly situated at the six-coordinate 4b site. For (Pr{sub 1-x}Y{sub x}){sub 3}RuO{sub 7}, with increasing the concentration of Y ions (x value), the smaller Y ions occupy selectively the seven-coordinate 8g site rather than the eight-coordinate 4a site.more » Through magnetic susceptibility measurements for Pr{sub 3}(Ru{sub 1-x}Ta{sub x})O{sub 7}, the antiferromagnetic transition temperatures decrease linearly with increasing x value, and at x=0.75 no magnetic ordering was found down to 1.8 K, indicating the magnetic interaction is not one-dimensional, but three-dimensional. On the other hand, the antiferromagnetic transition temperature for (Pr{sub 1-x}Y{sub x}){sub 3}RuO{sub 7} decreases with increasing x value, but above x≥0.50 it becomes constant (~12 K). This result indicates that Pr{sup 3+} ions at the seven-coordinate site greatly contribute to the antiferromagnetic interactions observed in (Pr{sub 1-x}Y{sub x}){sub 3}RuO{sub 7}. Density functional calculations of Pr{sub 3}RuO{sub 7} demonstrate that the electronic structure gives insulating character and that oxygen 2p orbitals hybridize strongly with Ru 4d orbitals in the valence band (VB). Near the top of VB, the Pr 4 f orbitals at the seven-coordinated site also show a weak hybridization with the O(1) 2p orbitals. The Ru-O(1)-Pr superexchange pathway take part in three-dimensional magnetic interaction and play an important role in an enhancement of long-range magnetic ordering. - Graphical abstract: The spin densities and the spin polarization of Pr{sub 3}RuO{sub 7} are shown. Significant spin polarization is seen on the magnetic Pr and Ru ions, but there is also some on the O(1), (3) ligands of Ru. - Highlights: • New fluorite-related quaternary praseodymium ruthenates were prepared. • Pr{sub 3}RuO{sub 7} shows an antiferromagnetic transition at 55 K. • The Ru-O-Pr superexchange interactions are three-dimensional.« less

Supramolecular architectures in Co(II) and Cu(II) complexes with thiophene-2-carboxylate and 2-amino-4,6-dimethoxypyrimidine ligands.

PubMed

Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc

2016-05-01

The coordination chemistry of mixed-ligand complexes continues to be an active area of research since these compounds have a wide range of applications. Many coordination polymers and metal-organic framworks are emerging as novel functional materials. Aminopyrimidine and its derivatives are flexible ligands with versatile binding and coordination modes which have been proven to be useful in the construction of organic-inorganic hybrid materials and coordination polymers. Thiophenecarboxylic acid, its derivatives and their complexes exhibit pharmacological properties. Cobalt(II) and copper(II) complexes of thiophenecarboxylate have many biological applications, for example, as antifungal and antitumor agents. Two new cobalt(II) and copper(II) complexes incorporating thiophene-2-carboxylate (2-TPC) and 2-amino-4,6-dimethoxypyrimidine (OMP) ligands have been synthesized and characterized by X-ray diffraction studies, namely (2-amino-4,6-dimethoxypyrimidine-κN)aquachlorido(thiophene-2-carboxylato-κO)cobalt(II) monohydrate, [Co(C5H3O2S)Cl(C6H9N3O2)(H2O)]·H2O, (I), and catena-poly[copper(II)-tetrakis(μ-thiophene-2-carboxylato-κ(2)O:O')-copper(II)-(μ-2-amino-4,6-dimethoxypyrimidine-κ(2)N(1):N(3))], [Cu2(C5H3O2S)4(C6H9N3O2)]n, (II). In (I), the Co(II) ion has a distorted tetrahedral coordination environment involving one O atom from a monodentate 2-TPC ligand, one N atom from an OMP ligand, one chloride ligand and one O atom of a water molecule. An additional water molecule is present in the asymmetric unit. The amino group of the coordinated OMP molecule and the coordinated carboxylate O atom of the 2-TPC ligand form an interligand N-H...O hydrogen bond, generating an S(6) ring motif. The pyrimidine molecules also form a base pair [R2(2)(8) motif] via a pair of N-H...N hydrogen bonds. These interactions, together with O-H...O and O-H...Cl hydrogen bonds and π-π stacking interactions, generate a three-dimensional supramolecular architecture. The one-dimensional coordination polymer (II) contains the classical paddle-wheel [Cu2(CH3COO)4(H2O)2] unit, where each carboxylate group of four 2-TPC ligands bridges two square-pyramidally coordinated Cu(II) ions and the apically coordinated OMP ligands bridge the dinuclear copper units. Each dinuclear copper unit has a crystallographic inversion centre, whereas the bridging OMP ligand has crystallographic twofold symmetry. The one-dimensional polymeric chains self-assemble via N-H...O, π-π and C-H...π interactions, generating a three-dimensional supramolecular architecture.

High-pressure synthesis and characterization of the first cerium fluoride borate CeB{sub 2}O{sub 4}F

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinteregger, Ernst; Wurst, Klaus; Tribus, Martina

2013-08-15

CeB{sub 2}O{sub 4}F is the first cerium fluoride borate, which is exclusively built up of one-dimensional, infinite chains of condensed trigonal-planar [BO{sub 3}]{sup 3−} groups. This new cerium fluoride borate was synthesized under high-pressure/high-temperature conditions of 0.9 GPa and 1450 °C in a Walker-type multianvil apparatus. The compound crystallizes in the orthorhombic space group Pbca (No. 61) with eight formula units and the lattice parameters a=821.63(5), b=1257.50(9), c=726.71(6) pm, V=750.84(9) Å{sup 3}, R{sub 1}=0.0698, and wR{sub 2}=0.0682 (all data). The structure exhibits a 9+1 coordinated cerium ion, one three-fold coordinated fluoride ion and a one-dimensional chain of [BO{sub 3}]{sup 3−}more » groups. Furthermore, IR spectroscopy, Electron Micro Probe Analysis and temperature-dependent X-ray powder diffraction measurements were performed. - Graphical abstract: A new rare-earth fluoride borate CeB{sub 2}O{sub 4}F could be synthesized under high-pressure/high-temperature conditions of 0.9 °GPa and 1450 °Cin a Walker-type multianvil apparatus. The crystal structure represents a new structure type in the class of rare-earth fluoride borates. The structure exhibits a 9+1 coordinated cerium ion, one three-fold coordinated fluoride ion and a one-dimensional chain of [BO{sub 3}]{sup 3−} groups. A closer view on the ac-plane shows an interesting wave-like modulation of the borate chains. Highlights: • CeB{sub 2}O{sub 4}F is the first fluoride borate exclusively built up of one-dimensional, infinite chains of condensed trigonal-planar [BO{sub 3}]{sup 3−} groups. • CeB{sub 2}O{sub 4}F is the first cerium fluoride borate. • High-pressure conditions were necessary to synthesize CeB{sub 2}O{sub 4}F.« less

Three-dimensional six-connecting organic building blocks based on polychlorotriphenylmethyl units--synthesis, self-assembly, and magnetic properties.

PubMed

Roques, Nans; Maspoch, Daniel; Wurst, Klaus; Ruiz-Molina, Daniel; Rovira, Concepció; Veciana, Jaume

2006-12-13

The synthesis of a three-dimensional, six-connecting, organic building block based on a robust, rigid, and open-shell polychlorotriphenylmethyl (PTM) unit (radical 1) is reported, and its self-assembly properties are described in detail. The tendencies of this highly polar molecule and its hydrogenated precursor, compound 4, to form hydrogen bonds with oxygenated solvents ([1THF(6)] and [4THF(6)]) were reduced by replacing THF with diethyl ether in the crystallization process to yield two-dimensional (2D) hydrogen-bonded structures ([1(Et(2)O)(3)] and [4(Et(2)O)(3)]). The presence of direct hydrogen bonds between the radicals in the latter phase of 1 gives rise to very weak ferromagnetic intermolecular interactions at low temperatures, whereas when the radicals are isolated by THF molecules these interactions are antiferromagnetic and very weak. The role played by the carboxylic groups not only in the self-assembly properties but also in the transmission of the magnetic interactions has been illustrated by determination of the crystal structure and measurement of the magnetic properties of the corresponding hexaester radical 6, in which the close packing of molecular units gives rise to weak antiferromagnetic intermolecular interactions. Attempts to avoid solvation of the molecules in the solid state and to increase the structural and magnetic dimensionality were pursued by recrystallization of both compounds 1 and 4 from concentrated nitric acid, affording two three-dimensional (3D) robust hydrogen-bonded structures. While the structure obtained with compound 4 is characterized by the presence of polar channels and boxes containing water guest molecules along the c axis, radical 1 was oxidized to the corresponding fuchsone 10, which presented a completely different close-packed, guest-free structure.

Interpenetrated Uranyl-Organic Frameworks with bor and pts Topology: Structure, Spectroscopy, and Computation.

PubMed

Liu, Chao; Chen, Fang-Yuan; Tian, Hong-Rui; Ai, Jing; Yang, Weiting; Pan, Qing-Jiang; Sun, Zhong-Ming

2017-11-20

Two novel three-dimensional interpenetrated uranyl-organic frameworks, (NH 4 ) 4 [(UO 2 ) 4 (L 1 ) 3 ]·6H 2 O (1) and [(UO 2 ) 2 (H 2 O) 2 L 2 ]·2H 2 O (2), where L 1 = tetrakis(3-carboxyphenyl)silicon and L 2 = tetrakis(4-carboxyphenyl)silicon, were synthesized by a combination of two isomeric tetrahedral silicon-centered ligands with 3-connected triangular [(UO 2 )(COO) 3 ] - and 4-connected dinuclear [(UO 2 ) 2 (COO) 4 ] units, respectively. Structural analyses indicate that 1 possesses a 2-fold interpenetrating anion bor network, while 2 exhibits a 3-fold interpenetrated 4,4-connected neutral network with pts topology. Both compounds were characterized by thermogravimetric analysis and IR, UV-vis, and photoluminescence spectroscopy. A relativistic density functional theory (DFT) investigation on 10 model compounds of 1 and 2 shows good agreement of the structural parameters, stretching vibrational frequencies, and absorption with experimental results; the time-dependent DFT calculations unravel that low-energy absorption bands originate from ligand-to-uranium charge transfer.

Early changes in coronary artery wall structure detected by microcomputed tomography in experimental hypercholesterolemia.

PubMed

Zhu, Xiang-Yang; Bentley, Michael D; Chade, Alejandro R; Ritman, Erik L; Lerman, Amir; Lerman, Lilach O

2007-09-01

Changes in the structure of the artery wall commence shortly after exposure to cardiovascular risk factors, such as hypercholesterolemia (HC), but may be difficult to detect. The ability to study vascular wall structure could be helpful in evaluation of the factors that instigate atherosclerosis and its pathomechanisms. The present study tested the hypothesis that early morphological changes in coronary arteries of hypercholesterolemic (HC) pigs can be detected using the novel X-ray contrast agent OsO(4) and three-dimensional micro-computed tomography (CT). Two groups of pigs were studied after they were fed a normal or an HC (2% cholesterol) diet for 12 wk. Hearts were harvested, coronary arteries were injected with 1% OsO(4) solution, and cardiac samples (6-mum-thick) were scanned by micro-CT. Layers of the epicardial coronary artery wall, early lesions, and perivascular OsO(4) accumulation were determined. Leakage of OsO(4) from myocardial microvessels was used to assess vascular permeability, which was correlated with immunoreactivity of vascular endothelial growth factor in corresponding histological cross sections. OsO(4) enhanced the visualization of coronary artery wall layers and facilitated detection of early lesions in HC in longitudinal tomographic sections of vascular segments. Increased density of perivascular OsO(4) in HC was correlated with increased vascular endothelial growth factor expression and suggested increased microvascular permeability. The use of OsO(4) as a contrast agent in micro-CT allows three-dimensional visualization of coronary artery wall structure, early lesion formation, and changes in vascular permeability. Therefore, this technique can be a useful tool in atherosclerosis research.

The contribution of the hydrogen bond acidity on the lipophilicity of drugs estimated from chromatographic measurements.

PubMed

Pallicer, Juan M; Pascual, Rosalia; Port, Adriana; Rosés, Martí; Ràfols, Clara; Bosch, Elisabeth

2013-02-14

The influence of the hydrogen bond acidity when the 1-octanol/water partition coefficient (log P(o/w)) of drugs is determined from chromatographic measurements was studied in this work. This influence was firstly evaluated by means of the comparison between the Abraham solvation parameter model when it is applied to express the 1-octanol/water partitioning and the chromatographic retention, expressed as the solute polarity p. Then, several hydrogen bond acidity descriptors were compared in order to determine properly the log P(o/w) of drugs. These descriptors were obtained from different software and comprise two-dimensional parameters such as the calculated Abraham hydrogen bond acidity A and three-dimensional descriptors like HDCA-2 from CODESSA program or WO1 and DRDODO descriptors calculated from Volsurf+software. The additional HOMO-LUMO polarizability descriptor should be added when the three-dimensional descriptors are used to complement the chromatographic retention. The models generated using these descriptors were compared studying the correlations between the determined log P(o/w) values and the reference ones. The comparison showed that there was no significant difference between the tested models and any of them was able to determine the log P(o/w) of drugs from a single chromatographic measurement and the correspondent molecular descriptors terms. However, the model that involved the calculated A descriptor was simpler and it is thus recommended for practical uses. Copyright © 2012 Elsevier B.V. All rights reserved.

Design, synthesis and evaluation of three-dimensional Co3O4/Co3(VO4)2 hybrid nanorods on nickel foam as self-supported electrodes for asymmetric supercapacitors

NASA Astrophysics Data System (ADS)

Zhang, Wei-Bin; Kong, Ling-Bin; Ma, Xue-Jing; Luo, Yong-Chun; Kang, Long

2014-12-01

A novel self-supported electrode of three-dimensional Co3O4/Co3(VO4)2 hybrid nanorods on the conductive substrate of nickel foam have been designed and synthesized by the combination of hydrothermal synthesis and subsequent annealing treatment. Based on the morphology, a possible mechanism is proposed. The unique nanostructure has been served as an "ion reservoir" to infiltrate between the electrode surface area and the electrolyte, which can ensure the ion/electron transfer. And the powerful distribution of electric field on nanorods makes the surface in response the electrode reaction as completely as possible. The electrode manifests satisfying capacitance of 847.2 F g-1, outstanding rate capability and excellent cycling stability. Also, an asymmetric supercapacitor has been assembled, where Co3O4/Co3(VO4)2 and activated carbon acted as the positive and negative electrodes respectively, and the maximum specific capacitance of 105 F g-1 and the specific energy of 38 Wh kg-1 are demonstrated at a cell voltage between 0 and 1.6 V, exhibiting a high energy density and stable power characteristic.

Structure of (Ga2O3)2(ZnO)13 and a unified description of the homologous series (Ga2O3)2(ZnO)(2n + 1).

PubMed

Michiue, Yuichi; Kimizuka, Noboru; Kanke, Yasushi; Mori, Takao

2012-06-01

The structure of (Ga(2)O(3))(2)(ZnO)(13) has been determined by a single-crystal X-ray diffraction technique. In the monoclinic structure of the space group C2/m with cell parameters a = 19.66 (4), b = 3.2487 (5), c = 27.31 (2) Å, and β = 105.9 (1)°, a unit cell is constructed by combining the halves of the unit cell of Ga(2)O(3)(ZnO)(6) and Ga(2)O(3)(ZnO)(7) in the homologous series Ga(2)O(3)(ZnO)(m). The homologous series (Ga(2)O(3))(2)(ZnO)(2n + 1) is derived and a unified description for structures in the series is presented using the (3+1)-dimensional superspace formalism. The phases are treated as compositely modulated structures consisting of two subsystems. One is constructed by metal ions and another is by O ions. In the (3 + 1)-dimensional model, displacive modulations of ions are described by the asymmetric zigzag function with large amplitudes, which was replaced by a combination of the sawtooth function in refinements. Similarities and differences between the two homologous series (Ga(2)O(3))(2)(ZnO)(2n + 1) and Ga(2)O(3)(ZnO)(m) are clarified in (3 + 1)-dimensional superspace. The validity of the (3 + 1)-dimensional model is confirmed by the refinements of (Ga(2)O(3))(2)(ZnO)(13), while a few complex phenomena in the real structure are taken into account by modifying the model.

Three-Dimensional Porous Iron Vanadate Nanowire Arrays as a High-Performance Lithium-Ion Battery.

PubMed

Cao, Yunhe; Fang, Dong; Liu, Ruina; Jiang, Ming; Zhang, Hang; Li, Guangzhong; Luo, Zhiping; Liu, Xiaoqing; Xu, Jie; Xu, Weilin; Xiong, Chuanxi

2015-12-23

Development of three-dimensional nanoarchitectures on current collectors has emerged as an effective strategy for enhancing rate capability and cycling stability of the electrodes. Herein, a new type of three-dimensional porous iron vanadate (Fe0.12V2O5) nanowire arrays on a Ti foil has been synthesized by a hydrothermal method. The as-prepared Fe0.12V2O5 nanowires are about 30 nm in diameter and several micrometers in length. The effect of reaction time on the resulting morphology is investigated and the mechanism for the nanowire formation is proposed. As an electrode material used in lithium-ion batteries, the unique configuration of the Fe0.12V2O5 nanowire arrays presents enhanced capacitance, satisfying rate capability and good cycling stability, as evaluated by cyclic voltammetry and galvanostatic discharge-charge cycling. It delivers a high discharge capacity of 293 mAh·g(-1) at 2.0-3.6 V or 382.2 mAh·g(-1) at 1.0-4.0 V after 50 cycles at 30 mA·g(-1).

Lateral assembly of oxidized graphene flakes into large-scale transparent conductive thin films with a three-dimensional surfactant 4-sulfocalix[4]arene

PubMed Central

Sundramoorthy, Ashok K.; Wang, Yilei; Wang, Jing; Che, Jianfei; Thong, Ya Xuan; Lu, Albert Chee W.; Chan-Park, Mary B.

2015-01-01

Graphene is a promising candidate material for transparent conductive films because of its excellent conductivity and one-carbon-atom thickness. Graphene oxide flakes prepared by Hummers method are typically several microns in size and must be pieced together in order to create macroscopic films. We report a macro-scale thin film fabrication method which employs a three-dimensional (3-D) surfactant, 4-sulfocalix[4]arene (SCX), as a lateral aggregating agent. After electrochemical exfoliation, the partially oxidized graphene (oGr) flakes are dispersed with SCX. The SCX forms micelles, which adsorb on the oGr flakes to enhance their dispersion, also promote aggregation into large-scale thin films under vacuum filtration. A thin oGr/SCX film can be shaved off from the aggregated oGr/SCX cake by immersing the cake in water. The oGr/SCX thin-film floating on the water can be subsequently lifted from the water surface with a substrate. The reduced oGr (red-oGr) films can be as thin as 10−20 nm with a transparency of >90% and sheet resistance of 890 ± 47 kΩ/sq. This method of electrochemical exfoliation followed by SCX-assisted suspension and hydrazine reduction, avoids using large amounts of strong acid (unlike Hummers method), is relatively simple and can easily form a large scale conductive and transparent film from oGr/SCX suspension. PMID:26040436

Two-Dimensional Versus Three-Dimensional Conceptualization in Astronomy Education

NASA Astrophysics Data System (ADS)

Reynolds, Michael David

Numerous science conceptual issues are naturally three-dimensional. Classroom presentations are often two -dimensional or at best multidimensional. Several astronomy topics are of this nature, e. g. mechanics of the phases of the moon. Textbooks present this three-dimensional topic in two-dimensions; such is often the case in the classroom. This study was conducted to examine conceptions exhibited by pairs of like-sex 11th grade standard physics students as they modeled the lunar phases. Student pairs, 13 male and 13 female, were randomly selected and assigned. Pairing comes closer to classroom emulation, minimizes needs for direct probes, and pair discussion is more likely to display variety and depth. Four hypotheses were addressed: (1) Participants who model three-dimensionally will more likely achieve a higher explanation score. (2) Students who experienced more earth or physical science exposure will more likely model three-dimensionally. (3) Pairs that exhibit a strong science or mathematics preference will more likely model three-dimensionally. (4) Males will model in three dimensions more than females. Students provided background information, including science course exposure and subject preference. Each pair laid out a 16-card set representing two complete lunar phase changes. The pair was asked to explain why the phases occur. Materials were provided for use, including disks, spheres, paper and pen, and flashlight. Activities were videotaped for later evaluation. Statistics of choice was a correlation determination between course preference and model type and ANOVA for the other hypotheses. It was determined that pairs who modeled three -dimensionally achieved a higher score on their phases mechanics explanation at p <.05 level. Pairs with earth science or physical science exposure, those who prefer science or mathematics, and male participants were not more likely to model three-dimensionally. Possible reasons for lack of significance was small sample size and in the case of course preferences, small differences in course preference means. Based on this study, instructors should be aware of dimensionality and student misconceptions. Whenever possible, three-dimensional concepts should be modeled as such. Authors and publishers should consider modeling suggestions and three-dimensional ancillaries.

Synthesis and structure of cesium complexes of nitrilotris(methylenephosphonic) acid [Cs-μ6-NH(CH2PO3)3H4] and [Cs2-μ10-NH(CH2PO3H)3] · H2O

NASA Astrophysics Data System (ADS)

Somov, N. V.; Chausov, F. F.; Zakirov, R. M.

2017-07-01

3D coordination polymers cesium nitrilotris(methylenephosphonate) and dicesium nitrilotris( methylenephosphonate) are synthesized and their crystal structure is determined. In the crystal of [Cs-μ6-NH(CH2PO3)3H4] (space group P, Z = 2), cesium atoms occupy two crystallographically inequivalent positions with c.n. = 10 and c.n. = 14. The phosphonate ligand plays the bridging function; its denticity is nine. The crystal packing consists of alternating layers of Cs atoms in different environments with layers of ligand molecules between them. A ligand is bound to three Cs atoms of one layer and three Cs atoms of another layer. In the crystal of [Cs2-μ10-NH(CH2PO3H)3] · H2O (space group P, Z = 2), the complex has a dimeric structure: the bridging phosphonate ligand coordinates Cs to form a three-dimensional Cs4O6 cluster. The denticity of the ligand is equal to nine; the coordination numbers of cesium atoms are seven and nine. Two-dimensional corrugated layers of Cs4O6 clusters lie in the (002) plane, and layers of ligand molecules are located between them. Each ligand molecule coordinates eight Cs atoms of one layer and two Cs atoms of the neighboring layer.

Detectability of planetary characteristics in disk-averaged spectra. I: The Earth model.

PubMed

Tinetti, Giovanna; Meadows, Victoria S; Crisp, David; Fong, William; Fishbein, Evan; Turnbull, Margaret; Bibring, Jean-Pierre

2006-02-01

Over the next 2 decades, NASA and ESA are planning a series of space-based observatories to detect and characterize extrasolar planets. This first generation of observatories will not be able to spatially resolve the terrestrial planets detected. Instead, these planets will be characterized by disk-averaged spectroscopy. To assess the detectability of planetary characteristics in disk-averaged spectra, we have developed a spatially and spectrally resolved model of the Earth. This model uses atmospheric and surface properties from existing observations and modeling studies as input, and generates spatially resolved high-resolution synthetic spectra using the Spectral Mapping Atmospheric Radiative Transfer model. Synthetic spectra were generated for a variety of conditions, including cloud coverage, illumination fraction, and viewing angle geometry, over a wavelength range extending from the ultraviolet to the farinfrared. Here we describe the model and validate it against disk-averaged visible to infrared observations of the Earth taken by the Mars Global Surveyor Thermal Emission Spectrometer, the ESA Mars Express Omega instrument, and ground-based observations of earthshine reflected from the unilluminated portion of the Moon. The comparison between the data and model indicates that several atmospheric species can be identified in disk-averaged Earth spectra, and potentially detected depending on the wavelength range and resolving power of the instrument. At visible wavelengths (0.4-0.9 microm) O3, H2O, O2, and oxygen dimer [(O2)2] are clearly apparent. In the mid-infrared (5-20 microm) CO2, O3, and H2O are present. CH4, N2O, CO2, O3, and H2O are visible in the near-infrared (1-5 microm). A comprehensive three-dimensional model of the Earth is needed to produce a good fit with the observations.

1D helix, 2D brick-wall and herringbone, and 3D interpenetration d10 metal-organic framework structures assembled from pyridine-2,6-dicarboxylic acid N-oxide.

PubMed

Wen, Li-Li; Dang, Dong-Bin; Duan, Chun-Ying; Li, Yi-Zhi; Tian, Zheng-Fang; Meng, Qing-Jin

2005-10-03

Five novel interesting d(10) metal coordination polymers, [Zn(PDCO)(H2O)2]n (PDCO = pyridine-2,6-dicarboxylic acid N-oxide) (1), [Zn2(PDCO)2(4,4'-bpy)2(H2O)2.3H2O]n (bpy = bipyridine) (2), [Zn(PDCO)(bix)]n (bix = 1,4-bis(imidazol-1-ylmethyl)benzene) (3), [Zn(PDCO)(bbi).0.5H2O]n (bbi = 1,1'-(1,4-butanediyl)bis(imidazole)) (4), and [Cd(PDCO)(bix)(1.5).1.5H2O]n (5), have been synthesized under hydrothermal conditions and structurally characterized. Polymer 1 possesses a one-dimensional (1D) helical chainlike structure with 4(1) helices running along the c-axis with a pitch of 10.090 Angstroms. Polymer 2 has an infinite chiral two-dimensional (2D) brick-wall-like layer structure in the ac plane built from achiral components, while both 3 and 4 exhibit an infinite 2D herringbone architecture, respectively extended in the ac and ab plane. Polymer 5 features a most remarkable and unique three-dimensional (3D) porous framework with 2-fold interpenetration related by symmetry, which contains channels in the b and c directions, both distributed in a rectangular grid fashion. Compounds 1-5, with systematic variation in dimensionality from 1D to 2D to 3D, are the first examples of d(10) metal coordination polymers into which pyridinedicarboxylic acid N-oxide has been introduced. In addition, polymers 1, 4, and 5 display strong blue fluorescent emissions in the solid state. Polymer 3 exhibits a strong SHG response, estimated to be approximately 0.9 times that of urea.

Copper-based metal coordination complexes with Voriconazole ligand: Syntheses, structures and antimicrobial properties

NASA Astrophysics Data System (ADS)

Zhao, Yan-Ming; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng

2018-03-01

Three new chiral metal coordination complexes, namely, [Cu(FZ)2(CH3COO)2(H2O)]·2H2O (1), [Cu(FZ)2(NO3)2] (2), and [Cu2(FZ)2 (H2O)8](SO4)2·4H2O (3) [FZ = (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidiny)-1-(1H-1,2,4-triazol-1-yl)-2-butanol) (Voriconazole)] have been obtained by the reaction of Cu(II) salts and the free ligand FZ at room temperature. Complexes 1-3 were structurally characterized by X-ray single-crystal diffraction, IR, UV-vis, powder X-ray diffraction (PXRD), and thermogravimetric analysis (TGA). Complex 1 crystallizes in the chiral space group C2, which exhibits a mono-nuclear structure. Both complexes 2 and 3 display a one-dimensional (1D) tape structure, which crystallize in chiral space group P21212 and P212121, respectively. Among these complexes, there exist a variety of hydrogen bonds and stacking interactions, through which a three-dimensional supramolecular architecture will be generated. Compared with the standard (Voriconazole), these Cu-based complexes show the more potent inhibiting efficiency against the species of Candida and Aspergillus. Moreover, among these complexes, complex 1 shows the most excellent efficiency.

Effect of cation ordering on oxygen vacancy diffusion pathways in double perovskites

DOE PAGES

Uberuaga, Blas Pedro; Pilania, Ghanshyam

2015-07-08

Perovskite structured oxides (ABO 3) are attractive for a number of technological applications, including as superionics because of the high oxygen conductivities they exhibit. Double perovskites (AA’BB’O 6) provide even more flexibility for tailoring properties. Using accelerated molecular dynamics, we examine the role of cation ordering on oxygen vacancy mobility in one model double perovskite SrLaTiAlO 6. We find that the mobility of the vacancy is very sensitive to the cation ordering, with a migration energy that varies from 0.6 to 2.7 eV. In the extreme cases, the mobility is both higher and lower than either of the two endmore » member single perovskites. Further, the nature of oxygen vacancy diffusion, whether one-dimensional, two-dimensional, or three-dimensional, also varies with cation ordering. We correlate the dependence of oxygen mobility on cation structure to the distribution of Ti 4+ cations, which provide unfavorable environments for the positively charged oxygen vacancy. The results demonstrate the potential of using tailored double perovskite structures to precisely control the behavior of oxygen vacancies in these materials.« less

A2TiF 5· nH 2O ( A=K, Rb, or Cs; n=0 or 1): Synthesis, structure, characterization, and calculations of three new uni-dimensional titanium fluorides

NASA Astrophysics Data System (ADS)

Jo, Vinna; Woo Lee, Dong; Koo, Hyun-Joo; Ok, Kang Min

2011-04-01

Three new uni-dimensional alkali metal titanium fluoride materials, A2TiF 5· nH 2O ( A=K, Rb, or Cs; n=0 or 1) have been synthesized by hydrothermal reactions. The structures of A2TiF 5· nH 2O have been determined by single-crystal X-ray diffraction. The Ti 4+ cations have been reduced to Ti 3+ during the synthesis reactions. All three A2TiF 5· nH 2O materials contain novel 1-D chain structures that are composed of the slightly distorted Ti 3+F 6 corner-sharing octahedra attributable to the Jahn-Teller distortion. The coordination environment of the alkali metal cations plays an important role to determine the degree of turning in the chain structures. Complete structural analyses, Infrared and UV-vis diffuse reflectance spectra, and thermal analyses are presented, as are electronic structure calculations.

Magnetic solid-phase extraction using nanoporous three dimensional graphene hybrid materials for high-capacity enrichment and simultaneous detection of nine bisphenol analogs from water sample.

PubMed

Wang, Lingling; Zhang, Zhenzhen; Zhang, Jing; Zhang, Lei

2016-09-09

The synthesis of a magnetic nanoporous three dimensional graphene (3DG)/ZnFe2O4 composite has been achieved. Through formation of graphene hydrogel, ZnFe2O4 magnetic particles was successfully introduced into the nanoporous 3DG, resulting in a magnetic porous carbon material. The morphology, structure, and magnetic behavior of the as-prepared 3DG/ZnFe2O4 were characterized by using the techniques of SEM, XRD, BET, VSM, FTIR, Raman and TGA. The 3DG/ZnFe2O4 has a high specific surface area and super paramagnetism. Its performance was evaluated by the magnetic solid-phase extraction of nine bisphenol analogs (BPs) from water samples followed by HPLC analysis, and showed excellent adsorption capability for the nine target compounds. Under optimized condition, the lower method detection limits (0.05-0.18ngmL(-1)), the higher enrichment factors (800 fold) and good recoveries (95.1-103.8%) with relative standard deviation (RSD) values less than 6.2% were achieved. The results indicated that the developed method based on the use of 3DG/ZnFe2O4 as the magnetic adsorbent has the advantages of convenience and high efficiency, and can be successfully applied to detect the nine BPs in real water samples. Copyright © 2016 Elsevier B.V. All rights reserved.

A computational model of oxygen delivery by hemoglobin-based oxygen carriers in three-dimensional microvascular networks.

PubMed

Tsoukias, Nikolaos M; Goldman, Daniel; Vadapalli, Arjun; Pittman, Roland N; Popel, Aleksander S

2007-10-21

A detailed computational model is developed to simulate oxygen transport from a three-dimensional (3D) microvascular network to the surrounding tissue in the presence of hemoglobin-based oxygen carriers. The model accounts for nonlinear O(2) consumption, myoglobin-facilitated diffusion and nonlinear oxyhemoglobin dissociation in the RBCs and plasma. It also includes a detailed description of intravascular resistance to O(2) transport and is capable of incorporating realistic 3D microvascular network geometries. Simulations in this study were performed using a computer-generated microvascular architecture that mimics morphometric parameters for the hamster cheek pouch retractor muscle. Theoretical results are presented next to corresponding experimental data. Phosphorescence quenching microscopy provided PO(2) measurements at the arteriolar and venular ends of capillaries in the hamster retractor muscle before and after isovolemic hemodilution with three different hemodilutents: a non-oxygen-carrying plasma expander and two hemoglobin solutions with different oxygen affinities. Sample results in a microvascular network show an enhancement of diffusive shunting between arterioles, venules and capillaries and a decrease in hemoglobin's effectiveness for tissue oxygenation when its affinity for O(2) is decreased. Model simulations suggest that microvascular network anatomy can affect the optimal hemoglobin affinity for reducing tissue hypoxia. O(2) transport simulations in realistic representations of microvascular networks should provide a theoretical framework for choosing optimal parameter values in the development of hemoglobin-based blood substitutes.

Modeling of methanol decomposition on Pt/CeO2/ZrO2 catalyst in a packed bed microreactor

NASA Astrophysics Data System (ADS)

Pohar, Andrej; Belavič, Darko; Dolanc, Gregor; Hočevar, Stanko

2014-06-01

Methanol decomposition on Pt/CeO2/ZrO2 catalyst is studied inside a packed bed microreactor in the temperature range of 300-380 °C. The microreactor is fabricated using low-temperature co-fired ceramic (LTCC) technology, which is well suited for the production of relatively complex three-dimensional structures. It is packed with 2 wt% Pt-CeO2 catalyst, which is deposited onto ZrO2 spherical particles. A 1D mathematical model, which incorporates diffusion, convection and mass transfer through the boundary layer to the catalyst particles, as well as a 3D computational fluid dynamics model, are developed to describe the methanol decomposition process inside the packed bed. The microreactor exhibits reliable operation and no catalyst deactivation was observed during three months of experimentation. A comparison between the 1D mathematical model and the 3D model, considering the full 3D geometry of the microreactor is made and the differences between the models are identified and evaluated.

Parallelization and Visual Analysis of Multidimensional Fields: Application to Ozone Production, Destruction, and Transport in Three Dimensions

NASA Technical Reports Server (NTRS)

Schwan, Karsten; Alyea, Fred; Ribarsky, M. William; Trauner, Mary; Eisenhauer, Greg; Jean, Yves; Gu, Weiming; Wang, Ray; Waldrop, Jeffrey; Schroeder, Beth;

Green Synthesis of Three-Dimensional MnO2/Graphene Hydrogel Composites as a High-Performance Electrode Material for Supercapacitors.

PubMed

Meng, Xiaoyi; Lu, Liang; Sun, Chunwen

2018-05-16

Graphene hydrogels (GHs) and their composites have attracted wide attention because of the special structure of graphene assembly and exceptional electrochemical performance as electrodes for energy storage devices. Here, we report a GH with three-dimensional architecture prepared by a hydrothermal method via a self-assembled process in glucose and ammonia system as well as subsequent freeze-drying. The δ-MnO 2 /GH composite was then obtained by immersing GH in KMnO 4 solution with a certain concentration under heat treatment. The asymmetric supercapacitor MnO 2 /GH//GH consisting of pseudocapacitive nanosheet-like δ-MnO 2 /GH as the cathode and electric double-layer capacitive GH as the anode provides high energy density of 34.7 W h/kg at a power density of 1.0 kW/kg. Importantly, it is found that the pseudocapacitive behavior of MnO 2 has great effects on the rate performance of the supercapacitor, which is identified by kinetic analysis.

1-(2-Hy­droxy­eth­yl)-3-[(2-hy­droxy­eth­yl)amino]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

PubMed Central

Xie, Zhi-Xiong; Zhao, Sheng-Yin

2011-01-01

There are four molecules in the asymmetric unit of the title compound, C16H17N3O4, in which the dihedral angles between the indole ring system and maleimide ring are 4.5 (3), 8.3 (3), 8.4 (2) and 10.4 (2)°. In the crystal, mol­ecules are linked by numerous N—H⋯O and O—H⋯O hydrogen bonds, generating a three-dimensional network. PMID:21754135

Ozone perturbations by enhanced levels of CFCs, N2O, and CH4 A two-dimensional diabatic circulation study including uncertainty estimates

NASA Technical Reports Server (NTRS)

Isaksen, I. S. A.; Stordal, F.

1986-01-01

Observations made over the last few years suggest that the tropospheric concentrations of N2O, CH4, and O3 are increasing. Increases in the concentration of chlorofluorocarbons (CFCs) have been observed for some time. The present study is concerned with combined scenarios of future releases of N2O, CH4, and CFCs, which can affect the height profiles of ozone, while changes in latitudinal gradients of ozone may also be expected. Ozone perturbation calculations performed in the two-dimensional transport-chemistry model described by Stordal et al. (1985) are also presented, and the effects of increased levels of CFCs, N2O, and CH4 are examined. It is found that CH4 may be the most important ozone-perturbing trace species in connection with future tropospheric climatic impacts. A substantial increase in the tropospheric abundancy of CH4 could lead to large future ozone enhancements throughout the troposphere and lower stratosphere at middle and low latitudes.

Double interpenetration in a chiral three-dimensional magnet with a (10,3)-a structure.

PubMed

Grancha, Thais; Mon, Marta; Lloret, Francesc; Ferrando-Soria, Jesús; Journaux, Yves; Pasán, Jorge; Pardo, Emilio

2015-09-21

A unique chiral three-dimensional magnet with an overall racemic double-interpenetrated (10,3)-a structure of the formula [(S)-(1-PhEt)Me3N]4[Mn4Cu6(Et2pma)12](DMSO)3]·3DMSO·5H2O (1; Et2pma = N-2,6-diethylphenyloxamate) has been synthesized by the self-assembly of a mononuclear copper(II) complex acting as a metalloligand toward Mn(II) ions in the presence of a chiral cationic auxiliary, constituting the first oxamato-based chiral coordination polymer exhibiting long-range magnetic ordering.

CsMgPO4

PubMed Central

Strutynska, Nataliya Yu.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.

2009-01-01

Caesium magnesium orthophosphate is built up from MgO4 and PO4 tetra­hedra (both with . m. symmetry) linked together by corners, forming a three-dimensional framework. The Cs atoms have .m. site symmetry and are located in hexa­gonal channels running along the a- and b-axis directions. PMID:21583294

Three-dimensional Bragg coherent diffraction imaging of an extended ZnO crystal.

PubMed

Huang, Xiaojing; Harder, Ross; Leake, Steven; Clark, Jesse; Robinson, Ian

2012-08-01

A complex three-dimensional quantitative image of an extended zinc oxide (ZnO) crystal has been obtained using Bragg coherent diffraction imaging integrated with ptychography. By scanning a 2.5 µm-long arm of a ZnO tetrapod across a 1.3 µm X-ray beam with fine step sizes while measuring a three-dimensional diffraction pattern at each scan spot, the three-dimensional electron density and projected displacement field of the entire crystal were recovered. The simultaneously reconstructed complex wavefront of the illumination combined with its coherence properties determined by a partial coherence analysis implemented in the reconstruction process provide a comprehensive characterization of the incident X-ray beam.

Signature of quantum entanglement in NH{sub 4}CuPO{sub 4}·H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakraborty, Tanmoy, E-mail: tanmoy@iiserkol.ac.in; Singh, Harkirat; Mitra, Chiranjib, E-mail: chiranjib@iiserkol.ac.in

2014-01-21

Entangled solid state systems have gained a great deal of attention due to their fruitful applications in modern quantum technologies. Herein, detection of entanglement content from experimental magnetic susceptibility and specific heat data is reported for NH{sub 4}CuPO{sub 4}·H{sub 2}O in its solid state crystalline form. NH{sub 4}CuPO{sub 4}·H{sub 2}O is a prototype of Heisenberg spin 1/2 dimer system. Temperature dependent magnetic susceptibility and specific data are fitted to an isolated dimer model and the exchange coupling constant is determined. Field dependent magnetization isotherms taken at different temperatures are plotted in a three dimensional plot. Subsequently, entanglement is detected bothmore » from susceptibility and specific heat through two different entanglement measures; entanglement witness and entanglement of formation. The temperature evolution of entanglement is studied and the critical temperature is determined up to which entanglement exists. Temperature dependent nature of entanglement extracted from susceptibility and specific heat shows good consistency with each other. Moreover, the field dependent entanglement is also investigated.« less

Core/shell structure NiCo2O4@MnCo2O4 nanofibers fabricated by different temperatures for high-performance supercapacitors

NASA Astrophysics Data System (ADS)

Wang, Qing; Qin, Xuefeng; Jiang, Pengcheng; Dai, Jianfeng; Li, Weixue; Gao, Haoran

2018-03-01

Core/shell structure NiCo2O4@MnCo2O4 nanofibers (NiCo2O4@MnCo2O4 NFs) were prepared by a facile co-electrospinning method and heat treatment. The composites annealed at 500 °C have a complete, continuously obvious core/shell structure, and clear interface of composites with good morphology, while annealed at 600 °C were stacked on each other and were unable to sustain three-dimensional network structures and 700 °C calcination have completely lost one-dimensional structure. The core NiCo2O4 is about 70 nm in diameter and the MnCo2O4 shell behaves a thickness about 60 nm. When investigated as an electrode material for supercapacitors, the NiCo2O4@MnCo2O4 NFs annealed at 500 °C exihibited the specific capacitance of 463 F g-1 (0.926 F cm-2) at 1 A g-1, higher than that annealed at 600 °C 362 F g-1, 1 A g-1 (0.724 F cm-2, 1 A g-1) and 700 °C 283 F g-1, 1 A g-1 (0.566 F cm-2, 1 A g-1). These results suggest that core/shell NiCo2O4@MnCo2O4 NFs annealed at 500 °C have formed a good morphology with continuously complete core/shell structure which lead to good properties would be potential electrodes for supercapacitors.

Inorganic anion-dependent assembly of zero-, one-, two- and three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB theory: Synthesis, structure, and magnetic property

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yaru; Xing, Zhiyan; Zhang, Xiao

To systematically explore the influence of inorganic anions on building coordination complexes, five novel complexes based on 1-(benzotriazole-1-methyl)−2-propylimidazole (bpmi), [Cu(bpmi){sub 2}(Ac){sub 2}]·H{sub 2}O (1), [Cu(bpmi){sub 2}(H{sub 2}O){sub 2}]·2NO{sub 3}·2H{sub 2}O (2), [Cu(bpmi)(N{sub 3}){sub 2}] (3), [Ag(bpmi)(NO{sub 3})] (4) and [Cu{sub 3}(bpmi){sub 2}(SCN){sub 4}(DMF)] (5) (Ac{sup −}=CH{sub 3}COO{sup −}, DMF=N,N-Dimethylformamide) are synthesized through rationally introducing Cu(II) salts and Ag(I) salt with different inorganic anions. X-ray single-crystal analyses reveal that these complexes show interesting structural features from mononuclear (1), one-dimensional (2 and 3), two-dimensional (4) to three-dimensional (5) under the influence of inorganic anions with different basicities. The structural variation can bemore » explained by the hard-soft-acid-base (HSAB) theory. Magnetic susceptibility measurement indicates that complex 3 exhibits an antiferromagnetic coupling between adjacent Cu(II) ions. - Graphical abstract: Five new Cu(II)/Ag(I) complexes show interesting structural features from mononuclear, one-dimension, two-dimension to three-dimension under the influence of inorganic anions. The structural variation can be explained by the HSAB theory. - Highlights: • Five inorganic anion-dependent complexes are synthesized. • Structural variation can be explained by the hard-soft-acid-base (HSAB) theory. • The magnetic property of complex has been studied.« less

Methyl 3-O-α-l-fucopyranosyl β-d-glucopyran­oside tetra­hydrate

PubMed Central

Eriksson, Lars; Widmalm, Göran

2012-01-01

The title compound, C13H24O10·4H2O, is the methyl glycoside of a disaccharide structural element present in the backbone of the capsular polysaccharide from Klebsiella K1, which contains only three sugars and a substituent in the polysaccharide repeating unit. The conformation of the title disaccharide is described by the glycosidic torsion angles ϕH = 51.1 (1)° and ψH = 25.8 (1)°. In the crystal, a number of O—H⋯O hydrogen bonds link the methyl glycoside and water mol­ecules, forming a three-dimensional network. One water mol­ecule is disordered over two positions with occupancies of 0.748 (4) and 0.252 (4). PMID:23284493

Simple relationship between the virial-route hypernetted-chain and the compressibility-route Percus-Yevick values of the fourth virial coefficient.

PubMed

Santos, Andrés; Manzano, Gema

2010-04-14

As is well known, approximate integral equations for liquids, such as the hypernetted chain (HNC) and Percus-Yevick (PY) theories, are in general thermodynamically inconsistent in the sense that the macroscopic properties obtained from the spatial correlation functions depend on the route followed. In particular, the values of the fourth virial coefficient B(4) predicted by the HNC and PY approximations via the virial route differ from those obtained via the compressibility route. Despite this, it is shown in this paper that the value of B(4) obtained from the virial route in the HNC theory is exactly three halves the value obtained from the compressibility route in the PY theory, irrespective of the interaction potential (whether isotropic or not), the number of components, and the dimensionality of the system. This simple relationship is confirmed in one-component systems by analytical results for the one-dimensional penetrable-square-well model and the three-dimensional penetrable-sphere model, as well as by numerical results for the one-dimensional Lennard-Jones model, the one-dimensional Gaussian core model, and the three-dimensional square-well model.

Two- and three-dimensional networks of gadolinium(III) with dicarboxylate ligands: synthesis, crystal structure, and magnetic properties.

PubMed

Cañadillas-Delgado, Laura; Pasan, Jorge; Fabelo, Oscar; Hernandez-Molina, María; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina

2006-12-25

Four gadolinium(III) complexes with dicarboxylate ligands of formulas [Gd2(mal)3(H2O)5]n.2nH2O (1), [Gd2(mal)3(H2O)6]n (2), [NaGd(mal)(ox)(H2O)3]n (3), and [Gd2(ox)3(H2O)6]n.2.5nH2O (4) (mal = malonate; ox = oxalate) have been prepared, and their magnetic properties have been investigated as a function of the temperature. The structures of 1-3 have been determined by X-ray diffraction methods. The crystal structure of 4 was already known, and it is made of hexagonal layers of Gd atoms that are bridged by bis-bidentate oxalate. Compound 1 is isostructural with the europium(III) malonate complex [Eu2(mal)3(H2O)5]n.2nH2O,1 whose structure was reported elsewhere. The Gd atoms in 1 define a two-dimensional network where a terminal bidentate and bridging bidentate/bis-monodentate and tris-bidentate coordination modes of malonate occur. Compound 2 has a three-dimensional structure with a structural phase transition at 226 K, which involves a change of the space group from I2/a to Ia. Although its structure at room temperature was already known, that below 226 K was not. Pairs of Gd atoms with a double oxo-carboxylate bridge occur in both phases, and the main differences between both structures deal with the Gd environment and the H-bond pattern. 3 is also a three-dimensional compound, and it was obtained by reacting Gd(III) ions with malonic acid in a silica gel medium. Oxalic acid results as an oxidized product of the malonic acid, and single crystals of the heteroleptic complex were produced. The Gd atoms in 3 are connected through bis-bidentate oxalate and carboxylate-malonate bridges in the anti-anti and anti-syn coordination modes. Compounds 1 and 2 exhibit weak but significant ferromagnetic couplings between the Gd(III) ions through the single (1) and double (2) oxo-carboxylate bridges, whereas antiferromagnetic interactions across the bis-bidentate oxalate account for the overall antiferromagnetic behavior observed in 3 and 4.

Ammonia-evaporation-induced construction of three-dimensional NiO/g-C3N4 composite with enhanced adsorption and visible light-driven photocatalytic performance

NASA Astrophysics Data System (ADS)

Tzvetkov, George; Tsvetkov, Martin; Spassov, Tony

2018-07-01

Novel visible light-driven heterostructured NiO/g-C3N4 photocatalyst has been designed and successfully prepared via ammonia-evaporation-induced method. The synthetic strategy consists of grafting the surface of g-C3N4 with Ni(NH3)62+ complex followed by its hydrolysis at lower pH to form nano-wrinkled thin film of α-Ni(OH)2. The final NiO/g-C3N4 hybrid was obtained after calcination of the Ni(OH)2/g-C3N4 precursor at 350 °C. Scanning electron microscopy, transmission electron microscopy, X-ray diffraction, FTIR, N2 adsorption/desorption, UV-vis diffuse reflectance and photoluminescence spectroscopy were used to characterize the resulting material. Our results revealed the formation of meso-/macroporous three-dimensional hierarchical honeycomb-like structure with high BET surface area (141 m2 g-1). The photocatalytic performance of the composite under visible light (λ > 400 nm) irradiation was evaluated through degradation of Malachite Green (MG) from aqueous medium at room temperature (25 °C). For the sake of comparison, the physico-chemical and photocatalytic properties of the pristine g-C3N4 and nanostructured NiO were also examined. Results indicated that NiO/g-C3N4 is much more active than pristine g-C3N4 and NiO in the photodegradation of MG. The enhanced photocatalytic performance of the composite was mainly attributed to the combination of high adsorption capacity which facilitates the direct redox reactions of dye and the efficient inhibition of photo-generated electron-hole pair recombination. Superoxide radicals (•O2-) and photo-generated holes (h+) were found to be the main active species in the process.

Three-dimensional oxygen isotope imaging of convective fluid flow around the Big Bonanza, Comstock lode mining district, Nevada

USGS Publications Warehouse

Criss, R.E.; Singleton, M.J.; Champion, D.E.

2000-01-01

Oxygen isotope analyses of propylitized andesites from the Con Virginia and California mines allow construction of a detailed, three-dimensional image of the isotopic surfaces produced by the convective fluid flows that deposited the famous Big Bonanza orebody. On a set of intersecting maps and sections, the δ18O isopleths clearly show the intricate and conformable relationship of the orebody to a deep, ~500 m gyre of meteoric-hydrothermal fluid that circulated along and above the Comstock fault, near the contact of the Davidson Granodiorite. The core of this gyre (δ18O = 0 to 3.8‰) encompasses the bonanza and is almost totally surrounded by rocks having much lower δ18O values (–1.0 to –4.4‰). This deep gyre may represent a convective longitudinal roll superimposed on a large unicellular meteoric-hydrothermal system, producing a complex flow field with both radial and longitudinal components that is consistent with experimentally observed patterns of fluid convection in permeable media.

Tetraammine(carbonato-κ2 O,O′)cobalt(III) perchlorate

PubMed Central

Mohan, Singaravelu Chandra; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Jothivenkatachalam, Kandasamy

2013-01-01

In the title complex, [Co(CO3)(NH3)4]ClO4, both the cation and anion lie on a mirror plane. The CoIII ion is coordinated by two NH3 ligands and a chelating carbonato ligand in the equatorial sites and by two NH3 groups in the axial sites, forming a distorted octa­hedral geometry. In the crystal, N—H⋯O hydrogen bonds connect the anions and cations, forming a three-dimensional network. PMID:24109252

Poly(lactic-co-glycolic acid)(PLGA)/TiO2 nanotube bioactive composite as a novel scaffold for bone tissue engineering: In vitro and in vivo studies.

PubMed

Eslami, Hossein; Azimi Lisar, Hamidreza; Jafarzadeh Kashi, Tahereh Sadat; Tahriri, Mohammadreza; Ansari, Mojtaba; Rafiei, Tohid; Bastami, Farshid; Shahin-Shamsabadi, Alireza; Mashhadi Abbas, Fatemeh; Tayebi, Lobat

2018-05-01

The aim of this study was to synthesize and characterize novel three-dimensional porous scaffolds made of poly (lactic-co-glycolic acid)/TiO 2 nanotube (TNT) composite microspheres for bone tissue engineering applications. The incorporation of TNT greatly increases mechanical properties of PLGA/TNT microsphere-sintered scaffold. The experimental results exhibit that the PLGA/0.5 wt% TNT scaffold sintered at 100 °C for 3 h showed the best mechanical properties and a proper pore structure for tissue engineering. Biodegradation test ascertained that the weight of both PLGA and PLGA/PLGA/0.5 wt% TiO 2 nanotube composites slightly reduced during the first 4 weeks following immersion in SBF solution. Moreover, the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay and alkaline phosphatase activity (ALP activity) results represent increased cell viability for PLGA/0.5%TNT composite scaffold in comparison to the control group. In vivo studies show the amount of bone formation for PLGA/TNT was approximately twice of pure PLGA. Vivid histologic images of the newly generated bone on the implants further supported our test results. Eventually, a mathematical model showed that both PLGA and PLGA/TNT scaffolds' mechanical properties follow an exponential trend with time as their degradation occurs. By a three-dimensional finite element model, a more monotonous distribution of stress was present in the scaffold due to the presence of TNT with a reduction in maximum stress on bone. Copyright © 2018 International Alliance for Biological Standardization. Published by Elsevier Ltd. All rights reserved.

Assembly and property research on seven 0D-3D complexes derived from imidazole dicarboxylate and 1,2-bi(pyridin-4-yl)ethene

NASA Astrophysics Data System (ADS)

Mu, Bao; Li, Qian; Lv, Lei; Yang, Dan-Dan; Wang, Qing; Huang, Ru-Dan

2015-03-01

The hydrothermal reaction of transition metals, 1H-imidazole-4,5-dicarboxylic acid (H3ImDC) and 1,2-bi(pyridin-4-yl)ethene (bpe) affords a series of new complexes, namely, [Mn(HImDC)(bpe)(H2O)] (1), [M(H2ImDC)2(H2O)2]·(bpe) (M=Fe(2), Co(3), Zn(4), Cd(6)), [Zn3(ImDC)2(bpe)(H2O)]·3H2O (5) and [Cd(H2ImDC)(bpe)] (7), which are characterized by elemental analyses, IR, TG, XRPD and single crystal X-ray diffraction. Complex 1 exhibits a one dimensional (1D) zigzag chain with two types of irregular rings, and the 1D chains are linked to form a three dimensional (3D) supramolecular framework by the hydrogen bonding interactions (O-H•••O and O-H•••N). Complexes 2-4 and 6 are isomorphous, and they display the mononuclear structures. In these complexes, the O-H•••O and O-H•••N hydrogen bonds play an important role in sustaining the whole 3D supramolecular frameworks. Complex 5 shows a (3,3)-connected 3D framework with (103) topology, and the lattice water molecules as guest molecules exist in the 3D framework. Complex 7 is a wave-like two dimensional (2D) structure, in which the adjacent 1D chains point at the opposite directions. Moreover, the fluorescent properties of complexes 1-7 and the magnetic property of 1 have been investigated. The water vapor adsorption for complex 5 has been researched at 298 K.

Load partitioning in Ai{sub 2}0{sub 3-}Al composites with three- dimensional periodic architecture.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, M. L.; Rao, R.; Almer, J. D.

2009-05-01

Interpenetrating composites are created by infiltration of liquid aluminum into three-dimensional (3-D) periodic Al{sub 2}O{sub 3} preforms with simple tetragonal symmetry produced by direct-write assembly. Volume-averaged lattice strains in the Al{sub 2}O{sub 3} phase of the composite are measured by synchrotron X-ray diffraction for various uniaxial compression stresses up to -350MPa. Load transfer, found by diffraction to occur from the metal phase to the ceramic phase, is in general agreement with simple rule-of-mixture models and in better agreement with more complex, 3-D finite-element models that account for metal plasticity and details of the geometry of both phases. Spatially resolved diffractionmore » measurements show variations in load transfer at two different positions within the composite.« less

Study of the influence of the bridge on the magnetic coupling in cobalt(II) complexes.

PubMed

Fabelo, Oscar; Cañadillas-Delgado, Laura; Pasán, Jorge; Delgado, Fernando S; Lloret, Francesc; Cano, Joan; Julve, Miguel; Ruiz-Pérez, Catalina

2009-12-07

Two new cobalt(II) complexes of formula [Co(2)(bta)(H(2)O)(6)](n) x 2nH(2)O (1) and [Co(phda)(H(2)O)](n) x nH(2)O (2) [H(4)bta = 1,2,4,5-benzenetetracarboxylic acid, H(2)phda = 1,4-phenylenediacetic acid] have been characterized by single crystal X-ray diffraction. Compound 1 is a one-dimensional compound where the bta(4-) ligand acts as 2-fold connector between the cobalt(II) ions through two carboxylate groups in para-conformation. Triply bridged dicobalt(II) units occur within each chain, a water molecule, a carboxylate group in the syn-syn conformation, and an oxo-carboxylate with the mu(2)O(1);kappa(2)O(1),O(2) coordination mode acting as bridges. Compound 2 is a three-dimensional compound, where the phda(2-) group acts as a bridge through its two carboxylate groups, one of them adopting the mu-O,O' coordination mode in the syn-syn conformation and the other exhibiting the single mu(2)-O'' bridging mode. As in 1, chains of cobalt(II) ions occur in 2 with a water molecule, a syn-syn carboxylate group, and an oxo-carboxylate constitute the triply intrachain bridging skeleton. Each chain is linked to other four ones through the phda(2-) ligand, giving rise to the three-dimensional structure. The values of the intrachain cobalt-cobalt separation are 3.1691(4) (1) and 3.11499(2) A (2) whereas those across the phenyl ring of the extended bta(4-) (1) and phda(2-) (2) groups are 10.1120(6) and 11.4805(69 A, respectively. The magnetic properties of 1 and 2 have been investigated in the temperature range 1.9-300 K, and their analysis has revealed the occurrence of moderate intrachain ferromagnetic couplings [J = +5.4 (1) and +2.16 cm(-1) (2), J being the isotropic magnetic coupling parameter], the magnetic coupling through the extended bta(4-) and phda(2-) with cobalt-cobalt separations larger than 10 A being negligible. The nature and magnitude of the magnetic interactions between the high-spin cobalt(II) ions in 1 and 2 are compared to those of related systems and discussed as a function of the complementarity-countercomplementarity effects of the triple bridges.

Three coordination polymers constructed from 5-(4-(tetrazol-5-yl)phenyl)isophthalic acid: Synthesis, crystal structure and properties

NASA Astrophysics Data System (ADS)

Zhai, Dandan; Sun, Wujuan; Fan, Fei; Liao, Xuzhao; Chen, Sanping; Yang, Xuwu

2017-04-01

Three new coordination polymers, namely, {[Co2(TPA)(μ3-O)3]·0.5DMA}n (1), {[Co(H2TPA)(bibp)(H2O)3]·H2O}n (2) and {[Cd3(TPA)2(phen)4]·4H2O}n (3), (H3TPA = 5-(4-(tetrazol-5-yl)phenyl)isophthalic acid, bibp = 4,4'-bis(imidazolyl)biphenyl, phen = 1,10-phenanthroline and DMA = N,N-dimethylacetamide), have been synthesized under solvothermal conditions and structurally characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction (PXRD) and single-crystal X-ray diffraction analysis. Polymer 1 exhibits a three-dimensional (3D) structure constructed from 5-connected secondary building units (SBUs) [Co3(μ3-O)] and 3-connected H3TPA ligands. Polymer 2 has a 1D zigzag polymer chain connected by H3TPA and bibp ligands. Polymer 3 features an unusual 3D framework with a (3,4,2)-connected {4; 6;8}{4; 62;83} topology. Moreover, the thermal stabilities of 1-3 and photoluminescence properties of 3 have been investigated. Magnetic susceptibility measurements indicate that polymers 1-2 display antiferromagnetic exchange properties.

Two novel copper(II) complexes constructed from dicarboxylate ligands with different spacer lengths and 2-phenylimidazo[4,5- f]1,10-phenanthroline (PIP): Synthesis, structures and properties

NASA Astrophysics Data System (ADS)

Wang, X.-L.; Chen, Yongqiang; Liu, Guocheng; Lin, Hongyan; Zhang, Jinxia

2009-09-01

Two novel metal-organic coordination polymers [Cu(PIP)(bpea)(H 2O)]·H 2O ( 1) and [Cu(PIP)(1,4-bdc)] ( 2) have been obtained from hydrothermal reaction of copper(II) with the mixed ligands [biphenylethene-4,4'-dicarboxylic acid (bpea) for 1, benzene-1,4-dicarboxylic acid (1,4-H 2bdc) for 2, and 2-phenylimidazo[4,5- f]1,10-phenanthroline (PIP)]. Both complexes have been structurally characterized by elemental analyses, IR and single-crystal X-ray diffraction analyses. Structural analyses reveal that complex 1 possesses infinite one-dimensional zigzag chain, 2 exhibits a two-dimensional (4,4) network, both of which are extended into three-dimensional supramolecular network by weak interactions. The different structures of the title complexes illustrate the influence of the flexibility (the spacer length of carboxyl groups and the structural rigidity of the spacer) of organic dicarboxylate ligands on the formation of such coordination architectures. Moreover, the thermal properties and the voltammetric behavior of complexes 1 and 2 have been reported.

Magnon spectrum of the helimagnetic insulator Cu2OSeO3

PubMed Central

Portnichenko, P. Y.; Romhányi, J.; Onykiienko, Y. A.; Henschel, A.; Schmidt, M.; Cameron, A. S.; Surmach, M. A.; Lim, J. A.; Park, J. T.; Schneidewind, A.; Abernathy, D. L.; Rosner, H.; van den Brink, Jeroen; Inosov, D. S.

2016-01-01

Complex low-temperature-ordered states in chiral magnets are typically governed by a competition between multiple magnetic interactions. The chiral-lattice multiferroic Cu2OSeO3 became the first insulating helimagnetic material in which a long-range order of topologically stable spin vortices known as skyrmions was established. Here we employ state-of-the-art inelastic neutron scattering to comprehend the full three-dimensional spin-excitation spectrum of Cu2OSeO3 over a broad range of energies. Distinct types of high- and low-energy dispersive magnon modes separated by an extensive energy gap are observed in excellent agreement with the previously suggested microscopic theory based on a model of entangled Cu4 tetrahedra. The comparison of our neutron spectroscopy data with model spin-dynamical calculations based on these theoretical proposals enables an accurate quantitative verification of the fundamental magnetic interactions in Cu2OSeO3 that are essential for understanding its abundant low-temperature magnetically ordered phases. PMID:26911567

Magnon spectrum of the helimagnetic insulator Cu2OSeO3.

PubMed

Portnichenko, P Y; Romhányi, J; Onykiienko, Y A; Henschel, A; Schmidt, M; Cameron, A S; Surmach, M A; Lim, J A; Park, J T; Schneidewind, A; Abernathy, D L; Rosner, H; van den Brink, Jeroen; Inosov, D S

2016-02-25

Complex low-temperature-ordered states in chiral magnets are typically governed by a competition between multiple magnetic interactions. The chiral-lattice multiferroic Cu2OSeO3 became the first insulating helimagnetic material in which a long-range order of topologically stable spin vortices known as skyrmions was established. Here we employ state-of-the-art inelastic neutron scattering to comprehend the full three-dimensional spin-excitation spectrum of Cu2OSeO3 over a broad range of energies. Distinct types of high- and low-energy dispersive magnon modes separated by an extensive energy gap are observed in excellent agreement with the previously suggested microscopic theory based on a model of entangled Cu4 tetrahedra. The comparison of our neutron spectroscopy data with model spin-dynamical calculations based on these theoretical proposals enables an accurate quantitative verification of the fundamental magnetic interactions in Cu2OSeO3 that are essential for understanding its abundant low-temperature magnetically ordered phases.

Phases and approximations of baryonic popcorn in a low-dimensional analogue of holographic QCD

NASA Astrophysics Data System (ADS)

Elliot-Ripley, Matthew

2015-07-01

The Sakai-Sugimoto model is the most pre-eminent model of holographic QCD, in which baryons correspond to topological solitons in a five-dimensional bulk spacetime. Recently it has been shown that a single soliton in this model can be well approximated by a flat-space self-dual Yang-Mills instanton with a small size, although studies of multi-solitons and solitons at finite density are currently beyond numerical computations. A lower-dimensional analogue of the model has also been studied in which the Sakai-Sugimoto soliton is replaced by a baby Skyrmion in three spacetime dimensions with a warped metric. The lower dimensionality of this model means that full numerical field calculations are possible, and static multi-solitons and solitons at finite density were both investigated, in particular the baryonic popcorn phase transitions at high densities. Here we present and investigate an alternative lower-dimensional analogue of the Sakai-Sugimoto model in which the Sakai-Sugimoto soliton is replaced by an O(3)-sigma model instanton in a warped three-dimensional spacetime stabilized by a massive vector meson. A more detailed range of baryonic popcorn phase transitions are found, and the low-dimensional model is used as a testing ground to check the validity of common approximations made in the full five-dimensional model, namely approximating fields using their flat-space equations of motion, and performing a leading order expansion in the metric.

Rapid, all dry microfabrication of three-dimensional Co3O4/Pt nanonetworks for high-performance microsupercapacitors.

PubMed

Ma, Xinyu; Feng, Shuxuan; He, Liang; Yan, Mengyu; Tian, Xiaocong; Li, Yanxi; Tang, Chunjuan; Hong, Xufeng; Mai, Liqiang

2017-08-17

On-chip electrochemical energy storage devices have attracted growing attention due to the decreasing size of electronic devices. Various approaches have been applied for constructing the microsupercapacitors. However, the microfabrication of high-performance microsupercapacitors by conventional and fully compatible semiconductor microfabrication technologies is still a critical challenge. Herein, unique three-dimensional (3D) Co 3 O 4 nanonetwork microelectrodes formed by the interconnection of Co 3 O 4 nanosheets are constructed by controllable physical vapor deposition combined with rapid thermal annealing. This construction process is an all dry and rapid (≤5 minutes) procedure. Afterward, by sputtering highly electrically conductive Pt nanoparticles on the microelectrodes, the 3D Co 3 O 4 /Pt nanonetworks based microsupercapacitor is fabricated, showing a high volume capacitance (35.7 F cm -3 ) at a scan rate of 20 mV s -1 due to the unique interconnected structures, high electrical conductivity and high surface area of the microelectrodes. This microfabrication process is also used to construct high-performance flexible microsupercapacitors, and it can be applied in the construction of wearable devices. The proposed strategy is completely compatible with the current semiconductor microfabrication and shows great potential in the applications of the large-scale integration of micro/nano and wearable devices.

Electrode With Porous Three-Dimensional Support

DOEpatents

Bernard, Patrick; Dauchier, Jean-Michel; Simonneau, Olivier

1999-07-27

Electrode including a paste containing particles of electrochemically active material and a conductive support consisting of a three-dimensional porous material comprising strands delimiting contiguous pores communicating via passages, characterized in that the average width L in .mu.m of said passages is related to the average diameter .O slashed. in .mu.m of said particles by the following equation, in which W and Y are dimensionless coefficients: wherein W=0.16 Y=1.69 X=202.4 .mu.m and Z=80 .mu.m

An Integral Method and Its Application to Some Three-Dimensional Boundary-Layer Flows,

DTIC Science & Technology

1979-07-18

M. Scala Dr. H. Lew Mr. J. W. Faust A . Martellucci W. Daskin J. D. Cresswell J. B. Arnaiz L. A . Marshall J. Cassanto R. Hobbs C. Harris F. George P.O...RESEARCH AND TECHNOLOGY DEPARTMENT 18 JULY 1979 Approved for public release, distribution unlimited DTICEILECTE1 APR 2 5 1930,, A NAVAL SURFACE WEAPONS...TITLE (end Subtlle) S. TYPE OF REPORT A PERIOD COVERED I INVTEGRAL M.ETHOD AND ITS 4PPLICATION TO SSOME THREE-DIMENSIONAL BOUNDARY-LAYER FLOWS 6

Multi-GPU three dimensional Stokes solver for simulating glacier flow

NASA Astrophysics Data System (ADS)

Licul, Aleksandar; Herman, Frédéric; Podladchikov, Yuri; Räss, Ludovic; Omlin, Samuel

2016-04-01

Here we present how we have recently developed a three-dimensional Stokes solver on the GPUs and apply it to a glacier flow. We numerically solve the Stokes momentum balance equations together with the incompressibility equation, while also taking into account strong nonlinearities for ice rheology. We have developed a fully three-dimensional numerical MATLAB application based on an iterative finite difference scheme with preconditioning of residuals. Differential equations are discretized on a regular staggered grid. We have ported it to C-CUDA to run it on GPU's in parallel, using MPI. We demonstrate the accuracy and efficiency of our developed model by manufactured analytical solution test for three-dimensional Stokes ice sheet models (Leng et al.,2013) and by comparison with other well-established ice sheet models on diagnostic ISMIP-HOM benchmark experiments (Pattyn et al., 2008). The results show that our developed model is capable to accurately and efficiently solve Stokes system of equations in a variety of different test scenarios, while preserving good parallel efficiency on up to 80 GPU's. For example, in 3D test scenarios with 250000 grid points our solver converges in around 3 minutes for single precision computations and around 10 minutes for double precision computations. We have also optimized the developed code to efficiently run on our newly acquired state-of-the-art GPU cluster octopus. This allows us to solve our problem on more than 20 million grid points, by just increasing the number of GPU used, while keeping the computation time the same. In future work we will apply our solver to real world applications and implement the free surface evolution capabilities. REFERENCES Leng,W.,Ju,L.,Gunzburger,M. & Price,S., 2013. Manufactured solutions and the verification of three-dimensional stokes ice-sheet models. Cryosphere 7,19-29. Pattyn, F., Perichon, L., Aschwanden, A., Breuer, B., de Smedt, B., Gagliardini, O., Gudmundsson,G.H., Hindmarsh, R.C.A., Hubbard, A., Johnson, J.V., Kleiner, T., Konovalov,Y., Martin, C., Payne, A.J., Pollard, D., Price, S., Rckamp, M., Saito, F., Souk, O.,Sugiyama, S. & Zwinger, T., 2008. Benchmark experiments for higher-order and full-stokes ice sheet models (ismiphom). The Cryosphere 2, 95-108.

Construction of two microporous metal-organic frameworks with flu and pyr topologies based on Zn4(μ3-OH)2(CO2)6 and Zn6(μ6-O)(CO2)6 secondary building units.

PubMed

Li, Xing-Jun; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Qian, Jin-Jie; Zhou, Kang; Yuan, Da-Qiang; Hong, Mao-Chun

2014-01-21

By employment of a tripodal phosphoric carboxylate ligand, tris(4-carboxylphenyl)phosphine oxide (H3TPO), two novel porous metal-organic frameworks, namely, [Zn4(μ3-OH)2(TPO)2(H2O)2] (1) and [Zn6(μ6-O)(TPO)2](NO3)4·3H2O (2), have been synthesized by solvothermal methods. Complexes 1 and 2 exhibit three-dimensional microporous frameworks with flu and pyr topologies and possess rare butterfly-shaped Zn4(μ3-OH)2(CO2)6 and octahedral Zn6(μ6-O)(CO2)6 secondary building units, respectively. Large cavities and one-dimensional channels are observed in these two frameworks. Gas-sorption measurements indicate that complex 2 has a good H2 uptake capacity of 171.9 cm(3) g(-1) (1.53 wt %) at 77 K and 1.08 bar, and its ideal adsorbed solution theory calculation predicts highly selective adsorption of CO2 over N2 and CH4. Furthermore, complexes 1 and 2 exhibit excellent blue emission at room temperature.

Hydrothermal syntheses, structures and characterizations of three one-dimensional polyoxomolybdates with 4,4'-dimethylenebiphenyl diphosphonic acid as bridge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Huishuang; Fu Ruibiao; Zhang Jianjun

2005-05-15

Three heterometallic 1-D polymers, [{l_brace}Ni(1,10-phen){sub 2}(H{sub 2}O){r_brace}{sub 2} {l_brace}(Mo{sub 5}O{sub 15})(4,4'-dbp){r_brace}.(5.75H{sub 2}O)] (4,4'-dbp=O{sub 3}PCH{sub 2}C{sub 6}H{sub 4}C{sub 6}H{sub 4}CH{sub 2}PO{sub 3}) (1), [{l_brace}Co(1,10-phen){sub 2}(H{sub 2}O){r_brace}{sub 2} {l_brace}(Mo{sub 5}O{sub 15})(4,4'-dbp){r_brace}.(5.5H{sub 2}O)] (2) and [{l_brace}Ni(2,2'-bpy){sub 3}{r_brace}{l_brace}Ni(2,2'-bpy){sub 2}(H{sub 2}O){r_brace} {l_brace}(Mo{sub 5}O{sub 15})(4,4'-dbp){r_brace}.(4.75H{sub 2}O)] (3), have been synthesized under hydrothermal conditions. Their structures were determined by single crystal X-ray diffraction. The 1-D chains is constructed of [Mo{sub 5}O{sub 15}(4,4'-dbp)]{sup 4-} units, which are further decorated and charge compensated by [M(1,10-phen){sub 2}] (M=Ni, Co) or [Ni(2,2'-bpy){sub 2}] subunits. The thermogravimetric analyses and magnetic properties of 1 and 2 were studied.

Nanosecond Plasma Enhanced H2/O2/N2 Premixed Flat Flames

DTIC Science & Technology

2014-01-01

Simulations are conducted with a one-dimensional, multi-scale, pulsed -discharge model with detailed plasma-combustion kinetics to develop additional insight... model framework. The reduced electric field, E/N, during each pulse varies inversely with number density. A significant portion of the input energy is...dimensional numerical model [4, 12] capable of resolving electric field transients over nanosecond timescales (during each discharge pulse ) and radical

Poly[[aqua­(μ2-oxalato)(μ2-2-oxido­pyridinium-3-carboxylato)holmium(III)] monohydrate

PubMed Central

Zhu, Hui-Lan; Lai, Hui-Ling; Han, Lu; Luo, Yi-Fan; Zeng, Rong-Hua

2009-01-01

In the title complex, {[Ho(C2O4)(C6H4NO3)(H2O)]·(H2O)}n, the HoIII ion is coordinated by three O atoms from two 2-oxidopyridinium-3-carboxylate ligands, four O atoms from two oxalate ligands and one water mol­ecule in a distorted bicapped trigonal-prismatic geometry. The 2-oxidopyridin­ium-3-carboxylate and oxalate ligands link the HoIII ions into a layer in (100). These layers are further connected by inter­molecular O—H⋯O hydrogen bonds involving the coordinated water mol­ecules to assemble a three-dimensional supra­molecular network. The uncoordin­ated water mol­ecule is involved in N—H⋯O and O—H⋯O hydrogen bonds within the layer. PMID:21577741

Microemulsion-mediated solvothermal synthesis of tin(IV) hydrogen phosphate rose-like three-dimensional nanostructures and their electrochemical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang Hui; He Xiaoyan; Cao Minhua

2009-03-05

Novel rose-like three-dimensional Sn(HPO{sub 4}){sub 2}.H{sub 2}O nanostructures self-assembled by tightly stacked nanopetals were successfully synthesized by a simple cetyltrimethylammonium bromide (CTAB)/water/cyclohexane/n-pentanol microemulsion system under solvothermal conditions for the first time. A series of compared experiments were carried out to investigate the factors that influence the morphology and size of the products. It was found that the molar ratio of water to CTAB and the concentration of SnCl{sub 4} aqueous solution play important roles in the formation of the rose-like nanostructures. A possible formation mechanism of rose-like nanostructures was proposed, which may be related to the crystal structure of Sn(HPO{submore » 4}){sub 2}.H{sub 2}O and the spherical micelles formed by the microemulsion. The electrochemical properties of Sn(HPO{sub 4}){sub 2}.H{sub 2}O were investigated through cyclic voltammetry (CV) measurements. X-ray powder diffraction (XRD), transmission electron microscopy (TEM), and field-emission scanning electron microscope (FE-SEM) were used to characterize the products.« less

Hydrothermal syntheses and anion-induced structural transformation of three Cadmium phosphonates

NASA Astrophysics Data System (ADS)

Hu, Han; Zhai, Fupeng; Liu, Xiaofeng; Ling, Yun; Chen, Zhenxia; Zhou, Yaming

2018-05-01

Three cadmium phosphonate coordinated polymers, namely as [Cd5(ptz)3(SO4)2(5H2O)]·6H2O (Cdptz-1), [Cd3(ptz)2(Cl)2(4H2O)]·2H2O (Cdptz-2) and [Cd4(ptz)2(SO4)(Cl)(OH)H2O]·H2O (Cdptz-3) have been hydrothermally synthesized using 4-(1,2,4-triazol-4-yl)phenylphosphonic acid (H2ptz) as ligand. Single crystal X-ray analyses revealed Cdptz-2 as layered structure and Cdptz-1,3 as pillar-layered structures with Cl- or SO42- as bridging anions. Due to the weak bonding between metal and anions, Cdptz-1 and 2 can reversibly convert into each other by simple immersing in the corresponding solution at room temperature. While the transformations between Cdptz-1,2 and Cdptz-3 can only happen under hydrothermal condition. The causes for the transformation involve the metal-ligand bond breaking/formation, replacement of anions and enhancement/decrement of the network dimensionality.

Controlling BaZrO3 nanostructure orientation in YBa2Cu3O{}_{7-\\delta } films for a three-dimensional pinning landscape

NASA Astrophysics Data System (ADS)

Wu, J. Z.; Shi, J. J.; Baca, F. J.; Emergo, R.; Wilt, J.; Haugan, T. J.

2015-12-01

The orientation phase diagram of self-assembled BaZrO3 (BZO) nanostructures in c-oriented YBa2Cu3O{}7-δ (YBCO) films on flat and vicinal SrTiO3 substrates was studied experimentally with different dopant concentrations and vicinal angles and theoretically using a micromechanical model based on the theory of elasticity. The organized BZO nanostructure configuration was found to be tunable, between c-axis to ab-plane alignment, by the dopant concentration in the YBCO film matrix strained via lattice mismatched substrates. The correlation between the local strain caused by the BZO doping and the global strain on the matrix provides a unique approach for controllable growth of dopant nanostructure landscapes. In particular, a mixed phase of the c-axis-aligned nanorods and the ab-plane-aligned planar nanostructures can be obtained, leading to a three-dimensional pinning landscape with single impurity doping and much improved J c in almost all directions of applied magnetic field.

Electric potential calculation in molecular simulation of electric double layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2016-11-01

For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO4-acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys. 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions.

SiO2 and ZnO dopants in three-dimensionally printed tricalcium phosphate bone tissue engineering scaffolds enhance osteogenesis and angiogenesis in vivo.

PubMed

Fielding, Gary; Bose, Susmita

2013-11-01

Calcium phosphate (CaP) scaffolds with three-dimensionally-interconnected pores play an important role in mechanical interlocking and biological fixation in bone implant applications. CaPs alone, however, are only osteoconductive (able to guide bone growth). Much attention has been given to the incorporation of biologics and pharmacologics to add osteoinductive (able to cause new bone growth) properties to CaP materials. Because biologics and pharmacologics are generally delicate compounds and also subject to increased regulatory scrutiny, there is a need to investigate alternative methods to introduce osteoinductivity to CaP materials. In this study silica (SiO2) and zinc oxide (ZnO) have been incorporated into three-dimensional printed β-tricalcium phosphate (β-TCP) scaffolds to investigate their potential to trigger osteoinduction in vivo. Silicon and zinc are trace elements that are common in bone and have also been shown to have many beneficial properties, from increased bone regeneration to angiogenesis. Implants were placed in bicortical femur defects introduced to a murine model for up to 16 weeks. The addition of dopants into TCP increased the capacity for new early bone formation by modulating collagen I production and osteocalcin production. Neovascularization was found to be up to three times more than the pure TCP control group. The findings from this study indicate that the combination of SiO2 and ZnO dopants in TCP may be a viable alternative to introducing osteoinductive properties to CaPs. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

On autonomous terrain model acquistion by a mobile robot

NASA Technical Reports Server (NTRS)

Rao, N. S. V.; Iyengar, S. S.; Weisbin, C. R.

1987-01-01

The following problem is considered: A point robot is placed in a terrain populated by an unknown number of polyhedral obstacles of varied sizes and locations in two/three dimensions. The robot is equipped with a sensor capable of detecting all the obstacle vertices and edges that are visible from the present location of the robot. The robot is required to autonomously navigate and build the complete terrain model using the sensor information. It is established that the necessary number of scanning operations needed for complete terrain model acquisition by any algorithm that is based on scan from vertices strategy is given by the summation of i = 1 (sup n) N(O sub i)-n and summation of i = 1 (sup n) N(O sub i)-2n in two- and three-dimensional terrains respectively, where O = (O sub 1, O sub 2,....O sub n) set of the obstacles in the terrain, and N(O sub i) is the number of vertices of the obstacle O sub i.

Graphene Carbon Nanotube Carpets Grown Using Binary Catalysts for High-Performance Lithium-Ion Capacitors.

PubMed

Salvatierra, Rodrigo Villegas; Zakhidov, Dante; Sha, Junwei; Kim, Nam Dong; Lee, Seoung-Ki; Raji, Abdul-Rahman O; Zhao, Naiqin; Tour, James M

2017-03-28

Here we show that a versatile binary catalyst solution of Fe 3 O 4 /AlO x nanoparticles enables homogeneous growth of single to few-walled carbon nanotube (CNT) carpets from three-dimensional carbon-based substrates, moving past existing two-dimensional limited growth methods. The binary catalyst is composed of amorphous AlO x nanoclusters over Fe 3 O 4 crystalline nanoparticles, facilitating the creation of seamless junctions between the CNTs and the underlying carbon platform. The resulting graphene-CNT (GCNT) structure is a high-density CNT carpet ohmically connected to the carbon substrate, an important feature for advanced carbon electronics. As a demonstration of the utility of this approach, we use GCNTs as anodes and cathodes in binder-free lithium-ion capacitors, producing stable devices with high-energy densities (∼120 Wh kg -1 ), high-power density capabilities (∼20,500 W kg -1 at 29 Wh kg -1 ), and a large operating voltage window (4.3 to 0.01 V).

Synthesis and ab initioStructure Determination from Powder X-Ray Diffraction Data of a New Metallic Mixed-Valence Platinum-Lead Oxide PbPt 2O 4

NASA Astrophysics Data System (ADS)

Tancret, N.; Obbade, S.; Bettahar, N.; Abraham, F.

1996-07-01

The mixed-valence PbPt2O4compound was synthesized both by solid state reaction between stoichiometric amounts of PbO and Pt heated at 650-750°C for 1 week and by chemical attack of Pb2PtO4. It decomposes to PbO and Pt at 750°C. The crystal structure was completely solved from direct methods and difference Fourier maps from powder X-ray diffraction data. The unit cell is triclinic (space groupP1,Z= 2) witha= 6.1161(2) Å,b= 6.6504(2) Å,c= 5.5502(2) Å, α = 97.178(2)°, β = 108.803(2)°, and γ = 115.241(2)°. The structural model was refined using the Rietveld profile technique and led to the reliability factorsRwp= 0.118,Rp= 0.086,RBragg= 0.029,RF= 0.018, and χ2= 1.51. The structure of PbPt2O4appears to be a unique one involving both Pt4+in octahedral coordination and Pt2+or partially oxidized platinum in square-planar coordination. The PbPt2O4structure consists of columnar-stacked PtO4groups extending along thecaxis of the unit cell. These columnar stacks are held by other planar PtO4groups to constitute Pt3O8sheets. These sheets are linked together by PtO6octahedra to form a three-dimensional framework. Lead atoms are surrounded by six oxygens forming a distorted octahedron. Metallic conductivity in PbPt2O4is consistent with short Pt-Pt bonds in the columnar stacks of PtO4groups along thecaxis direction (dPt-Pt= 2.78 Å).

Synthesis and characterization of a cadmium(II)-organic supramolecular coordination compound based on the multifunctional 2-amino-5-sulfobenzoic acid ligand.

PubMed

Yuan, Gan Yin; Zhang, Lei; Wang, Meng Jie; Zhang, Kou Lin

2016-12-01

Much attention has been paid by chemists to the construction of supramolecular coordination compounds based on the multifunctional ligand 5-sulfosalicylic acid (H 3 SSA) due to the structural and biological interest of these compounds. However, no coordination compounds have been reported for the multifunctional amino-substituted sulfobenzoate ligand 2-amino-5-sulfobenzoic acid (H 2 asba). We expected that H 2 asba could be a suitable building block for the assembly of supramolecular networks due to its interesting structural characteristics. The reaction of cadmium(II) nitrate with H 2 asba in the presence of the auxiliary flexible dipyridylamide ligand N,N'-bis[(pyridin-4-yl)methyl]oxamide (4bpme) under ambient conditions formed a new mixed-ligand coordination compound, namely bis(3-amino-4-carboxybenzenesulfonato-κO 1 )diaquabis{N,N'-bis[(pyridin-4-yl)methyl]oxamide-κN}cadmium(II)-N,N'-bis[(pyridin-4-yl)methyl]oxamide-water (1/1/4), [Cd(C 7 H 6 NO 5 S) 2 (C 14 H 14 N 4 O 2 ) 2 (H 2 O) 2 ]·C 14 H 14 N 4 O 2 ·4H 2 O, (1), which was characterized by single-crystal and powder X-ray diffraction analysis (PXRD), FT-IR spectroscopy, thermogravimetric analysis (TG), and UV-Vis and photoluminescence spectroscopic analyses in the solid state. The central Cd II atom in (1) occupies a special position on a centre of inversion and exhibits a slightly distorted octahedral geometry, being coordinated by two N atoms from two monodentate 4bpme ligands, four O atoms from two monodentate 4-amino-3-carboxybenzenesulfonate (Hasba - ) ligands and two coordinated water molecules. Interestingly, complex (1) further extends into a threefold polycatenated 0D→2D (0D is zero-dimensional and 2D is two-dimensional) interpenetrated supramolecular two-dimensional (4,4) layer through intermolecular hydrogen bonding. The interlayer hydrogen bonding further links adjacent threefold polycatenated two-dimensional layers into a three-dimensional network. The optical properties of complex (1) indicate that it may be used as a potential indirect band gap semiconductor material. Complex (1) exhibits an irreversible dehydration-rehydration behaviour. The fluorescence properties have also been investigated in the solid state at room temperature.

Stratospheric chemistry and transport

NASA Technical Reports Server (NTRS)

Prather, Michael; Garcia, Maria M.

1990-01-01

A Chemical Tracer Model (CTM) that can use wind field data generated by the General Circulation Model (GCM) is developed to implement chemistry in the three dimensional GCM of the middle atmosphere. Initially, chemical tracers with simple first order losses such as N2O are used. Successive models are to incorporate more complex ozone chemistry.

Poly[[diaqua­hemi-μ4-oxalato-μ2-oxalato-praseodymium(III)] monohydrate

PubMed Central

Yang, Ting-Hai; Chen, Qiang; Zhuang, Wei; Wang, Zhe; Yue, Bang-Yi

2009-01-01

In the title complex, {[Pr(C2O4)1.5(H2O)2]·H2O}n, the PrIII ion, which lies on a crystallographic inversion centre, is coordinated by seven O atoms from four oxalate ligands and two O atoms from two water ligands; further Pr—O coordination from tetra­dentate oxalate ligands forms a three-dimensional structure. The compound crystallized as a monohydrate, the water mol­ecule occupying space in small voids and being secured by O—H⋯O hydrogen bonding as an acceptor from ligand water H atoms and as a donor to oxalate O-acceptor sites. PMID:21577485

A comparative study on the binding of single and double chain surfactant-cobalt(III) complexes with bovine serum albumin

NASA Astrophysics Data System (ADS)

Vignesh, G.; Sugumar, K.; Arunachalam, S.; Vignesh, S.; Arthur James, R.

2013-09-01

The comparative binding effect of single and double aliphatic chain containing surfactant-cobalt(III) complexes cis-[Co(bpy)2(DA)2](ClO4)3ṡ2H2O (1), cis-[Co(bpy)2(DA)Cl](ClO4)2ṡ2H2O (2), cis-[Co(phen)2(CA)2](ClO4)3ṡ2H2O (3), and cis-[Co(phen)2(CA)Cl](ClO4)2ṡ2H2O (4) with bovine serum albumin (BSA) under physiological condition was analyzed by steady state, time resolved fluorescence, synchronous, three-dimensional fluorescence, UV-Visible absorption and circular dichroism spectroscopic techniques. The results show that these complexes cause the fluorescence quenching of BSA through a static mechanism. The binding constants (Kb) and the number of binding sites were calculated and binding constant values are found in the range of 104-105 M-1. The results indicate that compared to single chain complex, double chain surfactant-cobalt(III) complex interacts strongly with BSA. Also the sign of thermodynamic parameters (ΔG°, ΔH°, and ΔS°) indicate that all the complexes interact with BSA through hydrophobic force. The binding distance (r) between complexes and BSA was calculated using Förster non-radiation energy transfer theory and found to be less than 7 nm. The results of synchronous, three dimensional fluorescence and circular dichroism spectroscopic methods indicate that the double chain surfactant-cobalt(III) complexes changed the conformation of the protein considerably than the respective single chain surfactant-cobalt(III) complexes. Antimicrobial studies of the complexes showed good activities against pathogenic microorganisms.

Controlled vapor crystal growth of N a4I r3O8 : A three-dimensional quantum spin liquid candidate

NASA Astrophysics Data System (ADS)

Zheng, Hong; Zhang, Junjie; Stoumpos, Constantinos C.; Ren, Yang; Chen, Yu-Sheng; Dally, Rebecca; Wilson, Stephen D.; Islam, Zahirul; Mitchell, J. F.

2018-04-01

We report the successful bulk single-crystal growth of the hyperkagome lattice iridate N a4I r3O8 (Na438) by vapor transport using a sealed aluminum oxide tube as a container. Crystals were characterized by magnetization, x-ray diffraction, and energy-dispersive x-ray measurements, confirming their identity and properties. Single-crystal x-ray diffraction experiments revealed superlattice peaks indexed on a propagation vector q =(1 /3 ,1 /3 ,1 /3 ) based on the cubic substructure with cell parameter a =8.986 (1 )Å . This superlattice is three-dimensional and fully coherent. Polarization analysis rules out spin and/or orbital order as the underlying origin of the modulation and points to long-range ordering of Na ions at the notionally disordered Na sites as a plausible origin for the observed superlattice.

Controlled vapor crystal growth of N a 4 I r 3 O 8 : A three-dimensional quantum spin liquid candidate

DOE PAGES

Zheng, Hong; Zhang, Junjie; Stoumpos, Constantinos C.; ...

2018-04-24

In this work, we report the successful bulk single-crystal growth of the hyperkagome lattice iridate Na 4Ir 3O 8 (Na438) by vapor transport using a sealed aluminum oxide tube as a container. Crystals were characterized by magnetization, x-ray diffraction, and energy-dispersive x-ray measurements, confirming their identity and properties. Single-crystal x-ray diffraction experiments revealed superlattice peaks indexed on a propagation vector q=(1/3,1/3,1/3) based on the cubic substructure with cell parameter a=8.986(1)Å. This superlattice is three-dimensional and fully coherent. Polarization analysis rules out spin and/or orbital order as the underlying origin of the modulation and points to long-range ordering of Na ionsmore » at the notionally disordered Na sites as a plausible origin for the observed superlattice.« less

Controlled vapor crystal growth of N a 4 I r 3 O 8 : A three-dimensional quantum spin liquid candidate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Hong; Zhang, Junjie; Stoumpos, Constantinos C.

In this work, we report the successful bulk single-crystal growth of the hyperkagome lattice iridate Na 4Ir 3O 8 (Na438) by vapor transport using a sealed aluminum oxide tube as a container. Crystals were characterized by magnetization, x-ray diffraction, and energy-dispersive x-ray measurements, confirming their identity and properties. Single-crystal x-ray diffraction experiments revealed superlattice peaks indexed on a propagation vector q=(1/3,1/3,1/3) based on the cubic substructure with cell parameter a=8.986(1)Å. This superlattice is three-dimensional and fully coherent. Polarization analysis rules out spin and/or orbital order as the underlying origin of the modulation and points to long-range ordering of Na ionsmore » at the notionally disordered Na sites as a plausible origin for the observed superlattice.« less

Lagrangians for generalized Argyres-Douglas theories

NASA Astrophysics Data System (ADS)

Benvenuti, Sergio; Giacomelli, Simone

2017-10-01

We continue the study of Lagrangian descriptions of N=2 Argyres-Douglas theories. We use our recent interpretation in terms of sequential confinement to guess the Lagrangians of all the Argyres-Douglas models with Abelian three dimensional mirror. We find classes of four dimensional N=1 quivers that flow in the infrared to generalized Argyres-Douglas theories, such as the ( A k , A kN + N -1) models. We study in detail how the N=1 chiral rings map to the Coulomb and Higgs Branches of the N=2 CFT's. The three dimensional mirror RG flows are shown to land on the N=4 complete graph quivers. We also compactify to three dimensions the gauge theory dual to ( A 1, D 4), and find the expected Abelianization duality with N=4 SQED with 3 flavors.

3-(2,4-Dichloro­anilino)iso­benzo­furan-1(3H)-one1

PubMed Central

Odabaşoğlu, Mustafa; Büyükgüngör, Orhan

2008-01-01

In the mol­ecule of the title compound, C14H9Cl2NO2, the essentially planar phthalide group is oriented at a dihedral angle of 63.23 (5)° with respect to the substituted aromatic ring. In the crystal structure, inter­molecular C—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, generating R 4 4(21) ring motifs to form a three-dimensional network. PMID:21202144

Three-dimensional TiO2/Au nanoparticles for plasmon enhanced photocatalysis

NASA Astrophysics Data System (ADS)

Yu, Jianyu; Zhou, Lin; Wang, Yang; Tan, Yingling; Wang, Zhenlin; Zhu, Shining; Zhu, Jia

2018-03-01

The mechanisms of plasmonic nanostructures assisted photocatalytic processes are fundamental and of great importance and interest for decades. Therefore, we adopt a unique porous structure of three-dimensional TiO2/Au nanoparticles to experimentally explore the potential mechanisms of rhodamine B (RhB) based photocatalytic degradation. The highly efficient absorbance measured across the entire ultraviolet and infrared regions shows the broadband light harvesting capability and photocatalytic activity, in which the direct bandgap transition, plasmon sensitization as well as the plasmonic photothermal effect can be beneficial for the photocatalytic reaction. The RhB photocatalytic degradation experiments were conducted systematically under solar irradiance with finely chosen optical filters. Apart from the ultraviolet-driven degradation of TiO2, the plasmon assisted photocatalytic rate of our TiO2/Au structure can be enhanced by >30% as compared to the referenced TiO2 structure (equivalent to 2-4 times promotion with respect to the same quantity of the active material TiO2). Detailed wavelength-dependent analyses have revealed that the visible-driven degradation rate can be enhanced by 10 times because of the plasmon sensitization effect; while infrared-driven degradation rate is enhanced by 4 times as well for the plasmonic photothermal effect, respectively. Our experimental results may provide a clear understanding for the wavelength-dependent plasmon enhanced photocatalytic processes.

Thermophysical analysis for three-dimensional MHD stagnation-point flow of nano-material influenced by an exponential stretching surface

NASA Astrophysics Data System (ADS)

Ur Rehman, Fiaz; Nadeem, Sohail; Ur Rehman, Hafeez; Ul Haq, Rizwan

2018-03-01

In the present paper a theoretical investigation is performed to analyze heat and mass transport enhancement of water-based nanofluid for three dimensional (3D) MHD stagnation-point flow caused by an exponentially stretched surface. Water is considered as a base fluid. There are three (3) types of nanoparticles considered in this study namely, CuO (Copper oxide), Fe3O4 (Magnetite), and Al2O3 (Alumina) are considered along with water. In this problem we invoked the boundary layer phenomena and suitable similarity transformation, as a result our three dimensional non-linear equations of describing current problem are transmuted into nonlinear and non-homogeneous differential equations involving ordinary derivatives. We solved the final equations by applying homotopy analysis technique. Influential outcomes of aggressing parameters involved in this study, effecting profiles of temperature field and velocity are explained in detail. Graphical results of involved parameters appearing in considered nanofluid are presented separately. It is worth mentioning that Skin-friction along x and y-direction is maximum for Copper oxide-water nanofluid and minimum for Alumina-water nanofluid. Result for local Nusselt number is maximum for Copper oxide-water nanofluid and is minimum for magnetite-water nanofluid.

Crystal structure of poly[{μ-N,N′-bis[(pyridin-4-yl)meth­yl]oxalamide}-μ-oxalato-cobalt(II)

PubMed Central

Zou, Hengye; Qi, Yanjuan

2014-01-01

In the polymeric title compound, [Co(C2O4)(C14H14N4O2)]n, the CoII atom is six-coordinated by two N atoms from symmetry-related bis­[(pyridin-4-yl)meth­yl]oxalamide (BPMO) ligands and four O atoms from two centrosymmetric oxalate anions in a distorted octa­hedral coordination geometry. The CoII atoms are linked by the oxalate anions into a chain running parallel to [100]. The chains are linked by the BPMO ligands into a three-dimensional architecture. In addition, N—H⋯O hydrogen bonds stabilize the crystal packing. PMID:25309173

Fe3O4 nanoparticles: protein-mediated crystalline magnetic superstructures

NASA Astrophysics Data System (ADS)

Okuda, Mitsuhiro; Eloi, Jean-Charles; Jones, Sarah E. Ward; Sarua, Andrei; Richardson, Robert M.; Schwarzacher, Walther

2012-10-01

The synthesis of magnetic, monodisperse nanoparticles has attracted great interest in nanoelectronics and nanomedicine. Here we report the fabrication of pure magnetite nanoparticles, less than ten nanometers in size, using the cage-shaped protein apoferritin (Fe3O4-ferritin). Crystallizable proteins were obtained through careful successive separation methods, including a magnetic chromatography that enabled the effective separation of proteins, including a Fe3O4 nanoparticle (7.9 ± 0.8 nm), from empty ones. Macroscopic protein crystals allowed the fabrication of three-dimensional arrays of Fe3O4 nanoparticles with interparticle gaps controlled by dehydration, decreasing their magnetic susceptibilities and increasing their blocking temperatures through enhanced dipole-dipole interactions.

Controllable fabrication of Bi2O3/TiO2 heterojunction with excellent visible-light responsive photocatalytic performance

NASA Astrophysics Data System (ADS)

Huang, Yunfang; Wei, Yuelin; Wang, Jing; Luo, Dan; Fan, Leqing; Wu, Jihuai

2017-11-01

Three-dimensional Bi2O3/TiO2 hierarchical composites have been successfully prepared by a two-step hydrothermal method and subsequent calcination. The samples were characterized using XRD, SEM, TEM, EDS, BET and DRS. The measurement results signified that heterojunctions of various morphologies β-Bi2O3 growing on the three-dimensional hierarchical anatase TiO2 nanorods arrays on FTO glass were apparently formed. The morphology of Bi2O3 changed from three-dimension flower-like microstructures to the sphere-like nanoparticles as the Li(OH) dosage increased. The photocatalytic results showed that all samples exhibited much higher photocatalytic activities than that of pure Bi2O3 and TiO2 (P25) in photocatalytic degradation of methyl blue (MB) under visible-light irradiation. Whereas BTL4 sample exhibited the highest photoactivity with increasing the dosage of Li(OH) to 2 mmol. Furthermore, the absorption edge of the Bi2O3/TiO2 series composites displayed a broad-spectrum photoabsorption from UV to visible-light compared with the individual component. The as-synthesized Bi2O3/TiO2 composites possessed excellent photocatalytic activity and outstanding recyclability. The enhanced photocatalytic efficiency was mainly attributed to the Bi2O3/TiO2p-n heterojunctions and hierarchical nanostructure. The recombination of photogenerated electron-hole pairs was efficiently suppressed by the Bi2O3/TiO2p-n heterojunctions.

Two novel mixed-ligand complexes containing organosulfonate ligands.

PubMed

Li, Mingtian; Huang, Jun; Zhou, Xuan; Fang, Hua; Ding, Liyun

2008-07-01

The structures reported herein, viz. bis(4-aminonaphthalene-1-sulfonato-kappaO)bis(4,5-diazafluoren-9-one-kappa(2)N,N')copper(II), [Cu(C(10)H(8)NO(3)S)(2)(C(11)H(6)N(2)O)(2)], (I), and poly[[[diaquacadmium(II)]-bis(mu-4-aminonaphthalene-1-sulfonato)-kappa(2)O:N;kappa(2)N:O] dihydrate], {[Cd(C(10)H(8)NO(3)S)(2)(H(2)O)(2)].2H(2)O}(n), (II), are rare examples of sulfonate-containing complexes where the anion does not fulfill a passive charge-balancing role, but takes an active part in coordination as a monodentate and/or bridging ligand. Monomeric complex (I) possesses a crystallographic inversion center at the Cu(II) atom, and the asymmetric unit contains one-half of a Cu atom, one complete 4-aminonaphthalene-1-sulfonate (ans) ligand and one 4,5-diazafluoren-9-one (DAFO) ligand. The Cu(II) atom has an elongated distorted octahedral coordination geometry formed by two O atoms from two monodentate ans ligands and by four N atoms from two DAFO molecules. Complex (II) is polymeric and its crystal structure is built up by one-dimensional chains and solvent water molecules. Here also the cation (a Cd(II) atom) lies on a crystallographic inversion center and adopts a slightly distorted octahedral geometry. Each ans anion serves as a bridging ligand linking two Cd(II) atoms into one-dimensional infinite chains along the [010] direction, with each Cd(II) center coordinated by four ans ligands via O and N atoms and by two aqua ligands. In both structures, there are significant pi-pi stacking interactions between adjacent ligands and hydrogen bonds contribute to the formation of two- and three-dimensional networks.

γ-Fe2O3 and Fe3O4 magnetic hierarchically nanostructured hollow microspheres: preparation, formation mechanism, magnetic property, and application in water treatment.

PubMed

Xu, Jing-San; Zhu, Ying-Jie

2012-11-01

In this paper, we report the preparation of γ-Fe(2)O(3) and Fe(3)O(4) magnetic hierarchically nanostructured hollow microspheres by a solvothermal combined with precursor thermal conversion method. These γ-Fe(2)O(3) and Fe(3)O(4) magnetic hierarchically nanostructured hollow microspheres were constructed by three-dimensional self-assembly of nanosheets, forming porous nanostructures. The effects of experimental parameters including molar ratio of reactants and reaction temperature on the precursors were studied. The time-dependent experiments indicated that the Ostwald ripening was responsible for the formation of the hierarchically nanostructured hollow microspheres of the precursors. γ-Fe(2)O(3) and Fe(3)O(4) magnetic hierarchically nanostructured hollow microspheres were obtained by the thermal transformation of the precursor hollow microspheres. Both γ-Fe(2)O(3) and Fe(3)O(4) hierarchically nanostructured hollow microspheres exhibited a superparamagnetic property at room temperature and had the saturation magnetization of 44.2 and 55.4 emu/g, respectively, in the applied magnetic field of 20 KOe. Several kinds of organic pollutants including salicylic acid (SA), methylene blue (MB), and basic fuchsin (BF) were chosen as the model water pollutants to evaluate the removal abilities of γ-Fe(2)O(3) and Fe(3)O(4) magnetic hierarchically nanostructured hollow microspheres. It was found that γ-Fe(2)O(3) hierarchically nanostructured hollow microspheres showed a better adsorption ability over SA than MB and BF. However, Fe(3)O(4) hierarchically nanostructured hollow microspheres had the best performance for adsorbing MB. Copyright © 2012 Elsevier Inc. All rights reserved.

Three-dimensional hierarchical NiCo2O4 nanowire@Ni3S2 nanosheet core/shell arrays for flexible asymmetric supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Bo; Kong, Dezhi; Huang, Zhi Xiang; Mo, Runwei; Wang, Ye; Han, Zhaojun; Cheng, Chuanwei; Yang, Hui Ying

2016-05-01

Three-dimensional (3D) hierarchical NiCo2O4@Ni3S2 core/shell arrays on Ni foam were synthesized by a facile, stepwise synthesis approach. The 3D heterogeneous NiCo2O4 nanostructure forms an interconnected web-like scaffold and serves as the core for the Ni3S2 shell. The as-prepared NiCo2O4@Ni3S2 nanowire array (NWA) electrodes exhibited excellent electrochemical performance, such as high specific areal capacitance and excellent cycling stability. The specific areal capacitance of 3.0 F cm-2 at a current density of 5 mA cm-2 is among the highest values and the only 6.7% capacitance decay after 10 000 cycles demonstrates the excellent cycling stability. A flexible asymmetric supercapacitor (ASC) was fabricated with activated carbon (AC) as the anode and the obtained NiCo2O4@Ni3S2 NWAs as the cathode. The ASC device exhibited a high energy density of 1.89 mW h cm-3 at 5.81 W cm-3 and a high power density of 56.33 W cm-3 at 0.94 mW h cm-3. As a result, the hybrid nanoarchitecture opens a new way to design high performance electrodes for electrochemical energy storage applications.Three-dimensional (3D) hierarchical NiCo2O4@Ni3S2 core/shell arrays on Ni foam were synthesized by a facile, stepwise synthesis approach. The 3D heterogeneous NiCo2O4 nanostructure forms an interconnected web-like scaffold and serves as the core for the Ni3S2 shell. The as-prepared NiCo2O4@Ni3S2 nanowire array (NWA) electrodes exhibited excellent electrochemical performance, such as high specific areal capacitance and excellent cycling stability. The specific areal capacitance of 3.0 F cm-2 at a current density of 5 mA cm-2 is among the highest values and the only 6.7% capacitance decay after 10 000 cycles demonstrates the excellent cycling stability. A flexible asymmetric supercapacitor (ASC) was fabricated with activated carbon (AC) as the anode and the obtained NiCo2O4@Ni3S2 NWAs as the cathode. The ASC device exhibited a high energy density of 1.89 mW h cm-3 at 5.81 W cm-3 and a high power density of 56.33 W cm-3 at 0.94 mW h cm-3. As a result, the hybrid nanoarchitecture opens a new way to design high performance electrodes for electrochemical energy storage applications. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr02600a

Synthesis of tin oxide nanoparticle film by cathodic electrodeposition.

PubMed

Kim, Seok; Lee, Hochun; Park, Chang Min; Jung, Yongju

2012-02-01

Three-dimensional SnO2 nanoparticle films were deposited onto a copper substrate by cathodic electrodeposition in a nitric acid solution. A new formation mechanism for SnO2 films is proposed based on the oxidation of Sn2+ ion to Sn4+ ion by NO+ ion and the hydrolysis of Sn4+. The particle size of SnO2 was controlled by deposition potential. The SnO2 showed excellent charge capacity (729 mAh/g) at a 0.2 C rate and high rate capability (460 mAh/g) at a 5 C rate.

STUDY USING A THREE-DIMENSIONAL SMOG FORMATION MODEL UNDER CONDITIONS OF COMPLEX FLOW

EPA Science Inventory

To clarify the photochemical smog formation mechanisms under conditions of complex flow, the SAI Urban Airshed Model was evaluated using a 1981 field observed data base. In the Tokyo Metropolitan Area higher O3 concentrations are usually observed near the shore in the morning. As...

Crystal structure of 1,2,3,4-di-O-methyl­ene-α-d-galacto­pyran­ose

PubMed Central

Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi

2015-01-01

The title compound, C8H12O6, was synthesized by de­acetyl­ation of 6-acetyl-1,2,3,4-di-O-methyl­ene-α-d-galactose with sodium methoxide. The central part of the mol­ecule consists of a six-membered C5O pyran­ose ring with a twist-boat conformation. Both fused dioxolane rings adopt an envelope conformation with C and O atoms as the flap. In the crystal, O—H⋯O and C—H⋯O hydrogen bonds are present between adjacent mol­ecules, generating a three-dimensional network. PMID:26870551

2-(4-Hy-droxy-phen-yl)-1H-benzimidazol-3-ium chloride monohydrate.

PubMed

González-Padilla, Jazmin E; Rosales-Hernández, Martha Cecila; Padilla-Martínez, Itzia I; García-Báez, Efren V; Rojas-Lima, Susana

2013-01-01

The title mol-ecular salt, C13H11N2O(+)·Cl(-)·H2O, crystallizes as a monohydrate. In the cation, the phenol and benzimidazole rings are almost coplanar, making a dihedral angle of 3.18 (4)°. The chloride anion and benzimidazole cation are linked by two N(+)-H⋯Cl(-) hydrogen bonds, forming chains propagating along [010]. These chains are linked through O-H⋯Cl hydrogen bonds involving the water mol-ecule and the chloride anion, which form a diamond core, giving rise to the formation of two-dimensional networks lying parallel to (10-2). Two π-π inter-actions involving the imidazolium ring with the benzene and phenol rings [centroid-centroid distances = 3.859 (3) and 3.602 (3) Å, respectively], contribute to this second dimension. A strong O-H⋯O hydrogen bond involving the water mol-ecule and the phenol substituent on the benzimidazole unit links the networks, forming a three-dimensional structure.

Ionospheric hot spot at high latitudes

NASA Technical Reports Server (NTRS)

Schunk, R. W.; Sojka, J. J.

1982-01-01

Schunk and Raitt (1980) and Sojka et al. (1981) have developed a model of the convecting high-latitude ionosphere in order to determine the extent to which various chemical and transport processes affect the ion composition and electron density at F-region altitudes. The numerical model produces time-dependent, three-dimensional ion density distributions for the ions NO(+), O2(+), N2(+), O(+), N(+), and He(+). Recently, the high-latitude ionospheric model has been improved by including thermal conduction and diffusion-thermal heat flow terms. Schunk and Sojka (1982) have studied the ion temperature variations in the daytime high-latitude F-region. In the present study, a time-dependent three-dimensional ion temperature distribution is obtained for the high-latitude ionosphere for an asymmetric convection electric field pattern with enhanced flow in the dusk sector of the polar region. It is shown that such a convection pattern produces a hot spot in the ion temperature distribution which coincides with the location of the strong convection cell.

Three-dimensional evaluation of nasal and pharyngeal airway after Le Fort I maxillary distraction osteogenesis.

PubMed

Gokce, S M; Gorgulu, S; Karacayli, U; Gokce, H S; Battal, B

2015-04-01

The aims of this study were to evaluate volumetric changes in the nasal cavity (NC) and pharyngeal airway space (PAS) after Le Fort I maxillary distraction osteogenesis (MDO) using a three-dimensional (3D) simulation program, and to determine the effects of MDO on respiratory function during sleep with polysomnography (PSG). 3D computed tomography images were obtained and analyzed before surgery (T0) and at a mean 8.2 ± 1.2 months postsurgery (T1) (SimPlant-OMS software) for 11 male patients (mean age 25.3 ± 5.9 years) with severe skeletal class III anomalies related to maxillary retrognathia. The simulation of osteotomies and placement of distractors were performed on stereolithographic 3D models. NC and PAS were segmented separately on these models for comparison of changes between T0 and T1. PSG including the apnoea-hypopnoea index (AHI), sleep efficiency, sleep stages (weakness, stages 1-4, and rapid eye movement (REM)), and mean lowest arterial O2 saturation were obtained at T0 and T1 to investigate changes in respiratory function during sleep. MDO was successful in all cases as planned on the models; the average forward movement at A point was 10.2mm. Increases in NC and PAS volume after MDO were statistically significant. These increases resulted in significant improvement in sleep quality. PSG parameters changed after MDO; AHI and sleep stages weakness, 1, and 2 decreased, whereas REM, stages 3 and 4, sleep efficiency, and mean O2 saturation increased. Copyright © 2014 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

Preparation and application of nanoglued binary titania-silica aerogel.

PubMed

Luo, Liang; Cooper, Adrienne T; Fan, Maohong

2009-01-15

Nanoglued binary titania (TiO2)-silica (SiO2) aerogel, as a novel type of photocatalyst, has been synthesized on glass substrates. Using an about-to-gel SiO2 sol as nanoglue, anatase TiO2 aerogel was immobilized into a three-dimensional mesoporous network of the SiO2. Factorial designs were employed to optimize both TiO2 aerogel and binary TiO2-SiO2 aerogel synthesis. Characterization of the as-prepared TiO2 and binary samples by surface area, porosity, and surface chemical composition showed that the photocatalysts were high-surface-area nanoporous materials, with a Ti4+ valency. The binary aerogel exhibited high photocatalytic activity for the degradation of methylene blue (MB) under simulated solar light; the reaction followed the pseudo first-order Langmuir-Hinshelwood (L-H) kinetic model. Fluorescence spectroscopy revealed that the hydroxyl (*OH) radical was formed during the illumination of the binary TiO2-SiO2 aerogel in a solution of probe molecules, which corroborates the probable mechanism of hydroxyl radical oxidation of contaminants in photocatalytic reactions.

Free-standing graphene/vanadium oxide composite as binder-free electrode for asymmetrical supercapacitor.

PubMed

Deng, Lingjuan; Gao, Yihong; Ma, Zhanying; Fan, Guang

2017-11-01

Preparation of free-standing electrode materials with three-dimensional network architecture has emerged as an effective strategy for acquiring advanced portable and wearable power sources. Herein, graphene/vanadium oxide (GR/V 2 O 5 ) free-standing monolith composite has been prepared via a simple hydrothermal process. Flexible GR sheets acted as binder to connect the belt-like V 2 O 5 for assembling three-dimensional network architecture. The obtained GR/V 2 O 5 composite can be reshaped into GR/V 2 O 5 flexible film which exhibits more compact structure by ultrasonication and vacuum filtration. A high specific capacitance of 358Fg -1 for GR/V 2 O 5 monolith compared with that of GR/V 2 O 5 flexible film (272Fg -1 ) has been achieved in 0.5molL -1 K 2 SO 4 solution when used as binder free electrodes in three-electrode system. An asymmetrical supercapacitor has been assembled using GR/V 2 O 5 monolith as positive electrode and GR monolith as negative electrode, and it can be reversibly charged-discharged at a cell voltage of 1.7V in 0.5molL -1 K 2 SO 4 electrolyte. The asymmetrical capacitor can deliver an energy density of 26.22Whkg -1 at a power density of 425Wkg -1 , much higher than that of the symmetrical supercapacitor based on GR/V 2 O 5 monolith electrode. Moreover, the asymmetrical supercapacitor preserves 90% of its initial capacitance over 1000 cycles at a current density of 5Ag -1 . Copyright © 2017 Elsevier Inc. All rights reserved.

[4-(All­yloxy)phen­yl](phen­yl)methanone

PubMed Central

D’Vries, Richard F.; Grande, Carlos D.; Chaur, Manuel N.; Ellena, Javier A.; Advincula, Rigoberto C.

2014-01-01

The structure of the title compound, C16H14O2, features a dihedral angle of 54.4 (3)° between the aromatic rings. The allyl group is rotated by 37.4 (4)° relative to the adjacent benzene ring. The crystal packing is characterized by numerous C—H⋯O and C—H⋯π inter­actions. Most of these inter­actions occur in layers along (011). The layers are linked by C—H⋯π inter­actions along [100], forming a three-dimensional network. PMID:25161593

Surface field theories of point group symmetry protected topological phases

NASA Astrophysics Data System (ADS)

Huang, Sheng-Jie; Hermele, Michael

2018-02-01

We identify field theories that describe the surfaces of three-dimensional bosonic point group symmetry protected topological (pgSPT) phases. The anomalous nature of the surface field theories is revealed via a dimensional reduction argument. Specifically, we study three different surface field theories. The first field theory is quantum electrodynamics in three space-time dimensions (QED3) with four flavors of fermions. We show this theory can describe the surfaces of a majority of bosonic pgSPT phases protected by a single mirror reflection, or by Cn v point group symmetry for n =2 ,3 ,4 ,6 . The second field theory is a variant of QED3 with charge-1 and charge-3 Dirac fermions. This field theory can describe the surface of a reflection symmetric pgSPT phase built by placing an E8 state on the mirror plane. The third field theory is an O (4 ) nonlinear sigma model with a topological theta term at θ =π , or, equivalently, a noncompact CP1 model. Using a coupled wire construction, we show this is a surface theory for bosonic pgSPT phases with U (1 ) ×Z2P symmetry. For the latter two field theories, we discuss the connection to gapped surfaces with topological order. Moreover, we conjecture that the latter two field theories can describe surfaces of more general bosonic pgSPT phases with Cn v point group symmetry.

Three-Dimensional Computer-Assisted Two-Layer Elastic Models of the Face.

PubMed

Ueda, Koichi; Shigemura, Yuka; Otsuki, Yuki; Fuse, Asuka; Mitsuno, Daisuke

2017-11-01

To make three-dimensional computer-assisted elastic models for the face, we decided on five requirements: (1) an elastic texture like skin and subcutaneous tissue; (2) the ability to take pen marking for incisions; (3) the ability to be cut with a surgical knife; (4) the ability to keep stitches in place for a long time; and (5) a layered structure. After testing many elastic solvents, we have made realistic three-dimensional computer-assisted two-layer elastic models of the face and cleft lip from the computed tomographic and magnetic resonance imaging stereolithographic data. The surface layer is made of polyurethane and the inner layer is silicone. Using this elastic model, we taught residents and young doctors how to make several typical local flaps and to perform cheiloplasty. They could experience realistic simulated surgery and understand three-dimensional movement of the flaps.

Human vocal tract resonances and the corresponding mode shapes investigated by three-dimensional finite-element modelling based on CT measurement.

PubMed

Vampola, Tomáš; Horáček, Jaromír; Laukkanen, Anne-Maria; Švec, Jan G

2015-04-01

Resonance frequencies of the vocal tract have traditionally been modelled using one-dimensional models. These cannot accurately represent the events in the frequency region of the formant cluster around 2.5-4.5 kHz, however. Here, the vocal tract resonance frequencies and their mode shapes are studied using a three-dimensional finite element model obtained from computed tomography measurements of a subject phonating on vowel [a:]. Instead of the traditional five, up to eight resonance frequencies of the vocal tract were found below the prominent antiresonance around 4.7 kHz. The three extra resonances were found to correspond to modes which were axially asymmetric and involved the piriform sinuses, valleculae, and transverse vibrations in the oral cavity. The results therefore suggest that the phenomenon of speaker's and singer's formant clustering may be more complex than originally thought.

Evidence for SrHo2O4 and SrDy2O4 as model J1-J2 zigzag chain materials

NASA Astrophysics Data System (ADS)

Fennell, A.; Pomjakushin, V. Y.; Uldry, A.; Delley, B.; Prévost, B.; Désilets-Benoit, A.; Bianchi, A. D.; Bewley, R. I.; Hansen, B. R.; Klimczuk, T.; Cava, R. J.; Kenzelmann, M.

2014-06-01

Neutron diffraction and inelastic spectroscopy is used to characterize the magnetic Hamiltonian of SrHo2O4 and SrDy2O4. Through a detailed computation of the crystal-field levels we find site-dependent anisotropic single-ion magnetism in both materials, and diffraction measurements show the presence of strong one-dimensional spin correlations. Our measurements indicate that competing interactions of the zigzag chain, combined with frustrated interchain interactions, play a crucial role in stabilizing spin-liquid type correlations in this series.

Towards a voxel-based geographic automata for the simulation of geospatial processes

NASA Astrophysics Data System (ADS)

Jjumba, Anthony; Dragićević, Suzana

2016-07-01

Many geographic processes evolve in a three dimensional space and time continuum. However, when they are represented with the aid of geographic information systems (GIS) or geosimulation models they are modelled in a framework of two-dimensional space with an added temporal component. The objective of this study is to propose the design and implementation of voxel-based automata as a methodological approach for representing spatial processes evolving in the four-dimensional (4D) space-time domain. Similar to geographic automata models which are developed to capture and forecast geospatial processes that change in a two-dimensional spatial framework using cells (raster geospatial data), voxel automata rely on the automata theory and use three-dimensional volumetric units (voxels). Transition rules have been developed to represent various spatial processes which range from the movement of an object in 3D to the diffusion of airborne particles and landslide simulation. In addition, the proposed 4D models demonstrate that complex processes can be readily reproduced from simple transition functions without complex methodological approaches. The voxel-based automata approach provides a unique basis to model geospatial processes in 4D for the purpose of improving representation, analysis and understanding their spatiotemporal dynamics. This study contributes to the advancement of the concepts and framework of 4D GIS.

GPS (Global Positioning System) Error Budgets, Accuracy and Applications Considerations for Test and Training Ranges.

DTIC Science & Technology

1982-12-01

RELATIONSHIP OF POOP AND HOOP WITH A PRIORI ALTITUDE UNCERTAINTY IN 3 DIMENSIONAL NAVIGATION. 4Satellite configuration ( AZEL ), (00,100), (900,10O), (180,10O...RELATIONSHIP OF HOOP WITH A PRIORI ALTITUDE UNCERTAINTY IN 2 DIMENSIONAL NAVIGATION. Satellite configuration ( AZEL ), (°,lO), (90,10), (180,lOO), (27o8...UNCERTAINTY IN 2 DIMENSIONAL NAVIGATION. Satellite configuration ( AZEL ), (00,100), (909,200), (l80*,30*), (270*,40*) 4.4-12 4.t 78 " 70 " 30F 20F 4S, a

A New Classification of Three-Dimensional Printing Technologies: Systematic Review of Three-Dimensional Printing for Patient-Specific Craniomaxillofacial Surgery.

PubMed

Jacobs, Carly A; Lin, Alexander Y

2017-05-01

Three-dimensional printing technology has been advancing in surgical applications. This systematic review examines its patient-specific applications in craniomaxillofacial surgery. Terms related to "three-dimensional printing" and "surgery" were searched on PubMed on May 4, 2015; 313 unique articles were returned. Inclusion and exclusion criteria concentrated on patient-specific surgical applications, yielding 141 full-text articles, of which 33 craniomaxillofacial articles were analyzed. Thirty-three articles included 315 patients who underwent three-dimensional printing-assisted operations. The most common modeling software was Mimics, the most common printing software was 3D Systems, the average time to create a printed object was 18.9 hours (range, 1.5 to 96 hours), and the average cost of a printed object was $1353.31 (range, $69.75 to $5500). Surgical procedures were divided among 203 craniofacial patients (205 three-dimensional printing objects) and 112 maxillofacial patients (137 objects). Printing technologies could be classified as contour models, guides, splints, and implants. For craniofacial patients, 173 contour models (84 percent), 13 guides (6 percent), two splints (1 percent), and 17 implants (8 percent) were made. For maxillofacial patients, 41 contour models (30 percent), 48 guides (35 percent), 40 splints (29 percent), and eight implants (6 percent) were made. These distributions were significantly different (p < 0.0001). Four studies compared three-dimensional printing techniques to conventional techniques; two of them found that three-dimensional printing produced improved outcomes. Three-dimensional printing technology in craniomaxillofacial surgery can be classified into contour models (type I), guides (type II), splints (type III), and implants (type IV). These four methods vary in their use between craniofacial and maxillofacial surgery, reflecting their different goals. This understanding may help advance and predict three-dimensional printing applications for other types of plastic surgery and beyond.

Modeling the hydrodynamic and electrochemical efficiency of semi-solid flow batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brunini, VE; Chiang, YM; Carter, WC

2012-05-01

A mathematical model of flow cell operation incorporating hydrodynamic and electrochemical effects in three dimensions is developed. The model and resulting simulations apply to recently demonstrated high energy-density semi-solid flow cells. In particular, state of charge gradients that develop during low flow rate operation and their effects on the spatial non-uniformity of current density within flow cells are quantified. A one-dimensional scaling model is also developed and compared to the full three-dimensional simulation. The models are used to demonstrate the impact of the choice of electrochemical couple on flow cell performance. For semi-solid flow electrodes, which can use solid activemore » materials with a wide variety of voltage-capacity responses, we find that cell efficiency is maximized for electrochemical couples that have a relatively flat voltage vs. capacity curve, operated under slow flow conditions. For example, in flow electrodes limited by macroscopic charge transport, an LiFePO4-based system requires one-third the polarization to reach the same cycling rate as an LiCoO2-based system, all else being equal. Our conclusions are generally applicable to high energy density flow battery systems, in which flow rates can be comparatively low for a given required power. (C) 2012 Elsevier Ltd. All rights reserved.« less

Raman spectroscopic signature of fractionalized excitations in the harmonic-honeycomb iridates β- and γ-Li2IrO3

PubMed Central

Glamazda, A.; Lemmens, P.; Do, S. -H.; Choi, Y. S.; Choi, K. -Y.

2016-01-01

The fractionalization of elementary excitations in quantum spin systems is a central theme in current condensed matter physics. The Kitaev honeycomb spin model provides a prominent example of exotic fractionalized quasiparticles, composed of itinerant Majorana fermions and gapped gauge fluxes. However, identification of the Majorana fermions in a three-dimensional honeycomb lattice remains elusive. Here we report spectroscopic signatures of fractional excitations in the harmonic-honeycomb iridates β- and γ-Li2IrO3. Using polarization-resolved Raman spectroscopy, we find that the dynamical Raman response of β- and γ-Li2IrO3 features a broad scattering continuum with distinct polarization and composition dependence. The temperature dependence of the Raman spectral weight is dominated by the thermal damping of fermionic excitations. These results suggest the emergence of Majorana fermions from spin fractionalization in a three-dimensional Kitaev–Heisenberg system. PMID:27457278

Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes.

PubMed

Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas

2013-12-15

The two centrosymmetric dinuclear copper paddle-wheel complexes tetrakis(μ-4-hydroxybenzoato-κ(2)O:O')bis[aquacopper(II)] dimethylformamide disolvate dihydrate, [Cu2(C7H5O3)4(H2O)2]·2C3H7NO·2H2O, (I), and tetrakis(μ-4-methoxybenzoato-κ(2)O:O')bis[(dimethylformamide-κO)copper(II)], [Cu2(C8H7O3)4(C3H7NO)2], (II), crystallize with half of the dinuclear paddle-wheel cage unit in the asymmetric unit and, in addition, complex (I) has one dimethylformamide (DMF) and one water solvent molecule in the asymmetric unit. In both (I) and (II), two Cu(II) ions are bridged by four syn,syn-η(1):η(1):μ carboxylate groups, showing a paddle-wheel cage-type structure with a square-pyramidal coordination geometry. The equatorial positions of (I) and (II) are occupied by the carboxylate groups of 4-hydroxy- and 4-methoxybenzoate ligands, and the axial positions are occupied by aqua and DMF ligands, respectively. The three-dimensional supramolecular metal-organic framework of (I) consists of three different R2(2)(20) and an R4(4)(36) ring motif formed via O-H···O and OW-HW···O hydrogen bonds. Complex (II) simply packs as molecular species.

Validation Test Report for the Navy Coastal Ocean Model Four-Dimensional Variational Assimilation (NCOM 4DVAR) System Version 1.0

DTIC Science & Technology

2015-09-14

three hours) and surface atmospheric forcing, such as wind  stress ,  atmospheric  pressure,  and  surface  heat   flux  is  provided  by  the  0.5⁰ NOGAPS...iTS A uthor/ COW S. Smti h ~~ R £ {;/-; ;;~-.::tt.-4’_ ~ Prevulusly <~flPl"<lH·d a’ 1 ~- 1::3 1 -0f,RI S..""C~O.l Head Dan c1n lr~~ ~v..:_~.t ~ )All...Global  Environmental  Model  (NAVGEM).  In most cases, atmospheric model wind  stresses ,  radiation  fluxes, and atmospheric pressure,  temperature

Are Young Children's Drawings Canonically Biased?

ERIC Educational Resources Information Center

Picard, Delphine; Durand, Karine

2005-01-01

In a between-subjects design, 4-to 6-year-olds were asked to draw from three-dimensional (3D) models, two-and-a-half-dimensional (212D) models with or without depth cues, or two-dimensional (2D) models of a familiar object (a saucepan) in noncanonical orientations (handle at the back or at the front). Results showed that canonical errors were…

Engineering a nanotubular mesoporous cobalt phosphide electrocatalyst by the Kirkendall effect towards highly efficient hydrogen evolution reactions.

PubMed

Miao, Yue-E; Li, Fei; Zhou, Yu; Lai, Feili; Lu, Hengyi; Liu, Tianxi

2017-11-02

Tailoring the size and controlling the morphology of particular nano-architectures are considered as two promising strategies to improve the catalytic performance of metal nanocrystals towards hydrogen evolution reactions (HERs). Herein, mesoporous cobalt phosphide nanotubes (CoP-NTs) with a three-dimensional network structure have been obtained through a facile and efficient electrospinning technique combined with thermal stabilization and phosphorization treatments. The thermal stabilization process has been demonstrated to play a key role in the morphological tailoring of Co 3 O 4 nanotubes (Co 3 O 4 -NTs). As a result, the CoP-NTs show one-dimensional hollow tubular architecture instead of forming a worm-like tubular CoP structure (W-CoP-NTs) or severely aggregated CoP powder (CoP-NPs) which originate from the Co 3 O 4 nanotubes without thermal stabilization treatment and Co 3 O 4 nanoparticles, respectively. Satisfyingly, under an optimized phosphorization degree, the CoP-NT electrode exhibits a low onset overpotential of 53 mV with a low Tafel slope of 50 mV dec -1 during the HER process. Furthermore, the CoP-NT electrode is capable of driving a large cathodic current density of 10 mA cm -2 at an overpotential of 152 mV, which is much lower than those of its contrast samples, i.e. CoP-NPs (211 mV) and W-CoP-NTs (230 mV). Therefore, this work provides a feasible and general strategy for constructing three-dimensionally organized mesoporous non-noble metal phosphide nanotubes as promising alternative high-performance electrocatalysts for the commercial platinum ones.

MnO2 nanotubes assembled on conductive graphene/polyester composite fabric as a three-dimensional porous textile electrode for flexible electrochemical capacitors.

PubMed

Jin, Chun; Jin, Li-Na; Guo, Mei-Xia; Liu, Ping; Zhang, Jia-Nan; Bian, Shao-Wei

2017-12-15

A three-dimensional (3D) electrode material was successfully synthesized through a facile ZnO-assisted hydrothermal process in which vertical MnO 2 nanotube arrays were in situ grown on the conductive graphene/polyester composite fabric. The morphology and structure of MnO 2 nanotubes/graphene/polyester textile electrode were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The 3D electrode structure facilitates to achieve the maximum number of active sites for the pesudocapacitance redox reaction, fast electrolyte ion transportation and short ion diffusion path. The electrochemical measurements showed that the electrode possesses good capacitance capacity which reached 498F/g at a scan rate of 2mV/s in Na 2 SO 4 electrolyte solution. The electrode also showed stable electrochemical performances under the conditions of long-term cycling, and mechanical bending and twisting. Copyright © 2017 Elsevier Inc. All rights reserved.

Ultraviolet and Visible Photochemistry of Methanol at 3D Mesoporous Networks: TiO2 and Au-TiO2

DTIC Science & Technology

2013-05-23

methanol photochemistry at three-dimensionally (3D) networked aerogels of TiO2 or Au–TiO2 reveals that incorporated Au nanoparticles strongly sensitize...the oxide nanoarchitecture to visible light. Methanol dissociatively adsorbs at the surfaces of TiO2 and Au–TiO2 aerogels under dark, high-vacuum...photochemistry at three-dimensionally (3D) networked aerogels of TiO2 or Au–TiO2 reveals that incorporated Au nanoparticles strongly sensitize the oxide

High-performance supercapacitor based on three-dimensional flower-shaped Li4Ti5O12-graphene hybrid and pine needles derived honeycomb carbon.

PubMed

Xing, Ling-Li; Wu, Xu; Huang, Ke-Jing

2018-06-05

A three-dimensional (3D) flower-shaped Li 4 Ti 5 O 12 -graphene (Gr) hybrid micro/nanostructures and pine needles derived carbon nanopores (PNDCN) has been prepared by using the effective hydrothermal process. Due to the unique micro/nanostructures which can provide abundant surface active sites, the obtained 3D Li 4 Ti 5 O 12 -Gr displays a high specific capacitance of 706.52 F g -1 at 1 A g -1 . The prepared PNDCN also exhibits high specific capacitance of 314.50 F g -1 at 1 A g -1 benefiting from its interconnected honeycomb-like hierarchical and open structure, which facilitates the diffusion and reaction of electrolyte ions and enables an isotropic charging/discharging process. An asymmetric supercapacitor utilizing Li 4 Ti 5 O 12 -Gr as positive electrode and PNDCN as negative electrode has been fabricated, it delivers a high energy density of 35.06 Wh kg -1 at power density of 800.08 W kg -1 and outstanding cycling stability with 90.18% capacitance retention after 2000 cycles. The fabrication process presented in this work is facile, cost-effective, and environmentally benign, offering a feasible solution for manufacturing next-generation high-performance energy storage devices. Copyright © 2018. Published by Elsevier Inc.

GRID3O- FAST GENERATION OF MULTILEVEL, THREE-DIMENSIONAL BOUNDARY-CONFORMING O-TYPE COMPUTATIONAL GRIDS

NASA Technical Reports Server (NTRS)

Dulikravich, D. S.

1994-01-01

A fast algorithm has been developed for accurately generating boundary-conforming, three-dimensional consecutively refined computational grids applicable to arbitrary wing-body and axial turbomachinery geometries. This algorithm has been incorporated into the GRID3O computer program. The method employed in GRID3O is based on using an analytic function to generate two-dimensional grids on a number of coaxial axisymmetric surfaces positioned between the centerbody and the outer radial boundary. These grids are of the O-type and are characterized by quasi-orthogonality, geometric periodicity, and an adequate resolution throughout the flow field. Because the built-in nonorthogonal coordinate stretching and shearing cause the grid lines leaving the blade or wing trailing-edge to end at downstream infinity, use of the generated grid simplifies the numerical treatment of three-dimensional trailing vortex sheets. The GRID3O program is written in FORTRAN IV for batch execution and has been implemented on an IBM 370 series computer with a central memory requirement of approximately 450K of 8 bit bytes. The GRID3O program was developed in 1981.

Rational Design of 1-D Co3O4 Nanofibers@Low content Graphene Composite Anode for High Performance Li-Ion Batteries

PubMed Central

Cho, Su-Ho; Jung, Ji-Won; Kim, Chanhoon; Kim, Il-Doo

2017-01-01

Cobalt oxide that has high energy density, is the next-generation candidate as the anode material for LIBs. However, the practical use of Co3O4 as anode material has been hindered by limitations, especially, low electrical conductivity and pulverization from large volume change upon cycling. These features lead to hindrance to its electrochemical properties for lithium-ion batteries. To improve electrochemical properties, we synthesized one-dimensional (1-D) Co3O4 nanofibers (NFs) overed with reduced graphene oxide (rGO) sheets by electrostatic self-assembly (Co3O4 NFs@rGO). The flexible graphene oxide sheets not only prevent volume changes of active materials upon cycling as a clamping layer but also provide efficient electrical pathways by three-dimensional (3-D) network architecture. When applied as an anode for LIBs, the Co3O4 NFs@rGO exhibits superior electrochemical performance: (i) high reversible capacity (615 mAh g−1 and 92% capacity retention after 400 cycles at 4.0 A g−1) and (ii) excellent rate capability. Herein, we highlighted that the enhanced conversion reaction of the Co3O4 NFs@rGO is attributed to effective combination of 1-D nanostructure and low content of rGO (~3.5 wt%) in hybrid composite. PMID:28345589

Crystal structures of isomeric 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide.

PubMed

Shakuntala, K; Naveen, S; Lokanath, N K; Suchetan, P A

2017-05-01

The crystal structures of three isomeric compounds of formula C 14 H 13 Cl 2 NO 2 S, namely 3,5-di-chloro- N -(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro- N -(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro- N -(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 (6)° in (I), 42.1 (2)° in (II) and 54.4 (3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The crystal structure of (I) features N-H⋯O hydrogen-bonded R 2 2 (8) loops inter-connected via C (7) chains of C-H⋯O inter-actions, forming a three-dimensional architecture. The structure also features π-π inter-actions [ Cg ⋯ Cg = 3.6970 (14) Å]. In (II), N-H⋯O hydrogen-bonded R 2 2 (8) loops are inter-connected via π-π inter-actions [inter-centroid distance = 3.606 (3) Å] to form a one-dimensional architecture running parallel to the a axis. In (III), adjacent C (4) chains of N-H⋯O hydrogen-bonded mol-ecules running parallel to [010] are connected via C-H⋯π inter-actions, forming sheets parallel to the ab plane. Neighbouring sheets are linked via offset π-π inter-actions [inter-centroid distance = 3.8303 (16) Å] to form a three-dimensional architecture.

Bi2(IO3)(IO6): First combination of [IO3]- and [IO6]5- anions in three-dimensional framework

NASA Astrophysics Data System (ADS)

Sun, Chuanling; Wu, Yuandong; Mei, Dajiang; Doert, Thomas

2018-03-01

A new bismuth (III) iodate periodate, Bi2(IO3)(IO6) was obtained from hydrothermal reactions using Bi(NO3)3·5H2O, and H5IO6 as starting materials. Bi2(IO3)(IO6) crystallizes in the monoclinic space group P21/c (No. 14) with lattice parameters ɑ = 8.1119(6), b = 5.4746(4), c = 16.357(1) Å, β = 99.187(2)°, V = 717.07(9) Å3, Z = 4. The structure of Bi2(IO3)(IO6) features a three-dimensional framework which is a combination of [Bi(1)O5] tetragonal pyramids, [Bi(2)O8] bicapped trigonal prisms and [IO3]- and [IO6]5- anions. Thermal analysis shows that the compound is thermally stable up to about 350 °C. The solid state UV-vis-NIR diffuse reflectance spectrum indicates that Bi2(IO3)(IO6) is a semiconductor with a band gap of 2.76 eV.

Three-dimensional thermal finite element modeling of lithium-ion battery in thermal abuse application

NASA Astrophysics Data System (ADS)

Guo, Guifang; Long, Bo; Cheng, Bo; Zhou, Shiqiong; Xu, Peng; Cao, Binggang

In order to better understand the thermal abuse behavior of high capacities and large power lithium-ion batteries for electric vehicle application, a three-dimensional thermal model has been developed for analyzing the temperature distribution under abuse conditions. The model takes into account the effects of heat generation, internal conduction and convection, and external heat dissipation to predict the temperature distribution in a battery. Three-dimensional model also considers the geometrical features to simulate oven test, which are significant in larger cells for electric vehicle application. The model predictions are compared to oven test results for VLP 50/62/100S-Fe (3.2 V/55 Ah) LiFePO 4/graphite cells and shown to be in great agreement.

Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals

PubMed Central

Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini

2015-01-01

The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals. It has been convincingly shown over the past decade that molecular level control and modulation can influence the physicochemical properties of drug cocrystals. Whereas considerable advances have been reported on the design of cocrystals for carboxylic acids and carboxamide functional groups, the sulfonamide group, which is a cornerstone of sulfa drugs, is relatively unexplored for reproducible heterosynthon-directed crystal engineering. The occurrence of synthons and isostructurality in sulfonamide–lactam cocrystals (SO2NH2⋯CONH hydrogen bonding) is analyzed to define a strategy for amide-type GRAS (generally recognized as safe) coformers with sulfonamides. Three types of supramolecular synthons are identified for the N—H donor of sulfonamide hydrogen bonding to the C=O acceptor of amide. Synthon 1: catemer synthon C 2 1(4) chain motif, synthon 2: dimer–cyclic ring synthon R 2 2(8)R 4 2(8) motifs, and synthon 3: dimer–catemer synthon of R 2 2(8)C 1 1(4)D notation. These heterosynthons of the cocrystals observed in this study are compared with the N—H⋯O dimer R 2 2(8) ring and C(4) chain motifs of the individual sulfonamide structures. The X-ray crystal structures of sulfonamide–lactam cocrystals exhibit interesting isostructurality trends with the same synthon being present. One-dimensional, two-dimensional and three-dimensional isostructurality in crystal structures is associated with isosynthons and due to their recurrence, novel heterosynthons for sulfonamide cocrystals are added to the crystal engineer’s toolkit. With the predominance of sulfa drugs in medicine, these new synthons provide rational strategies for the design of binary and potentially ternary cocrystals of sulfonamides. PMID:26175899

Modularity and three-dimensional isostructurality of novel synthons in sulfonamide-lactam cocrystals.

PubMed

Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini

2015-07-01

The design of novel supramolecular synthons for functional groups relevant to drugs is an essential prerequisite for applying crystal engineering in the development of novel pharmaceutical cocrystals. It has been convincingly shown over the past decade that molecular level control and modulation can influence the physicochemical properties of drug cocrystals. Whereas considerable advances have been reported on the design of cocrystals for carboxylic acids and carboxamide functional groups, the sulfonamide group, which is a cornerstone of sulfa drugs, is relatively unexplored for reproducible heterosynthon-directed crystal engineering. The occurrence of synthons and isostructurality in sulfonamide-lactam cocrystals (SO2NH2⋯CONH hydrogen bonding) is analyzed to define a strategy for amide-type GRAS (generally recognized as safe) coformers with sulfonamides. Three types of supramolecular synthons are identified for the N-H donor of sulfonamide hydrogen bonding to the C=O acceptor of amide. Synthon 1: catemer synthon C 2 (1)(4) chain motif, synthon 2: dimer-cyclic ring synthon R 2 (2)(8)R 4 (2)(8) motifs, and synthon 3: dimer-catemer synthon of R 2 (2)(8)C 1 (1)(4)D notation. These heterosynthons of the cocrystals observed in this study are compared with the N-H⋯O dimer R 2 (2)(8) ring and C(4) chain motifs of the individual sulfonamide structures. The X-ray crystal structures of sulfonamide-lactam cocrystals exhibit interesting isostructurality trends with the same synthon being present. One-dimensional, two-dimensional and three-dimensional isostructurality in crystal structures is associated with isosynthons and due to their recurrence, novel heterosynthons for sulfonamide cocrystals are added to the crystal engineer's toolkit. With the predominance of sulfa drugs in medicine, these new synthons provide rational strategies for the design of binary and potentially ternary cocrystals of sulfonamides.

1D Cu(OH)2 nanorod/2D SnO2 nanosheets core/shell structured array: Covering with graphene layer leads to excellent performances on lithium-ion battery

NASA Astrophysics Data System (ADS)

Xia, Huicong; Zhang, Jianan; Chen, Zhimin; Xu, Qun

2018-05-01

A facile in-situ growth strategy is employ to achieving the two-dimensional SnO2 nanosheets/one-dimensional Cu(OH)2 nanorods nanoarchitecture on Cu foil current collector (SnO2/Cu(OH)2/Cu foil), follow by modification of a uniform layer of graphene (G). Confine with the graphene layer and unique one-dimensional/two-dimensional the nanoarchitecture, the remarkably enhance electrical conductivity and structural stability of G/SnO2/Cu(OH)2/Cu foil leads to a high reversible capacity of 1080.6 mAh g-1 at a current density of 200 mA g-1, much better than the samples without graphene (512.6 mAh g-1) and Cu(OH)2 nanorod (117.4 mAh g-1). Furthermore, G/SnO2/Cu(OH)2/Cu foil electrode shows high rate capacity (600.8 mAh g-1 at 1 A g-1) and excellent cycling stability (1057.1 mAh g-1 at 200 mA g-1 even after 500 cycles). This work highlights that increasing surface and interface effects with desirable three-dimensional nanoarchitecture can open a new avenue to electrochemical performance improvement in lithium-ion battery for SnO2-base anode.

Cs2Bi(PO4)(WO4)

PubMed Central

Terebilenko, Kateryna V.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.

2009-01-01

Dicaesium bis­muth(III) phosphate(V) tungstate(VI), Cs2Bi(PO4)(WO4), has been synthesized during complex investigation in a molten pseudo-quaternary Cs2O–Bi2O3–P2O5–WO3 system. It is isotypic with K2Bi(PO4)(WO4). The three-dimensional framework is built up from [Bi(PO4)(WO4)] nets, which are organized by adhesion of [BiPO4] layers and [WO4] tetra­hedra above and below of those layers. The inter­stitial space is occupied by Cs atoms. Bi, W and P atoms lie on crystallographic twofold axes. PMID:21577386

Poly[tetra­aqua-μ3-benzene-1,2-di­carboxyl­ato-μ3-bromido-penta-μ2-bromido-octa-μ3-isonicotinato-hepta­copper(I)trilanthanum(III)

PubMed Central

Wang, Guo-Ming; Li, Zeng-Xin; Xue, Shu-Yun; Liu, Hui-Luan

2009-01-01

A new lanthanum(III)–copper(I) heterometallic coordination polymer, [Cu7La3Br6(C6H4NO2)8(C8H4O4)(H2O)4]n, has been prepared by a hydro­thermal method. Of the three La atoms in the asymmetric unit, two are eight-coordinate with bicapped trigonal–prismatic configurations; the third is nine-coordinated and has a tricapped trigonal–prismatic coordination geometry. Of the seven Cu atoms, two are two-coordinate with CuBrN and CuN2 ligand sets, three have trigonal configurations, viz. CuBrN2, CuBr2N and CuBr3, while the remaining two adopt distorted tetra­hedral CuBr3N geometries. In the crystal structure, adjacent La centers are linked by isonicotinate (IN−) and benzene-1,2-dicarboxyl­ate ligands to form a two-dimensional La–carboxyl­ate layer in the ab plane. These layers are further inter­connected with each other by bridging [Cu(IN)2] motifs, leading to an unusual three-dimensional heterometallic Cu–halide–lanthanide–organic framework, with the inorganic [Cu6Br6]n chains located in the resulting channels. Two Cu atoms are disordered over two positions, both with site occupancy factors of 0.80 and 0.20. O—H⋯O hydrogen bonding between water molecules and carboxylate O atoms helps to consolidate the crystal packing. PMID:21583784

Dual shell-like magnetic clusters containing Ni(II) and Ln(III) (Ln = La, Pr, and Nd) ions.

PubMed

Kong, Xiang-Jian; Ren, Yan-Ping; Long, La-Sheng; Zheng, Zhiping; Nichol, Gary; Huang, Rong-Bin; Zheng, Lan-Sun

2008-04-07

Dual shell-like nanoscopic magnetic clusters featuring a polynuclear nickel(II) framework encapsulating that of lanthanide ions (Ln = La, Pr, and Nd) were synthesized using Ni(NO3)(2).6H2O, Ln(NO3)(3).6H2O, and iminodiacetic acid (IDA) under hydrothermal conditions. Structurally established by crystallographic studies, these clusters are [La20Ni30(IDA)30(CO3)6(NO3)6(OH)30(H2O)12](CO3)(6).72H2O (1), [Ln20Ni21(C4H5NO4)21(OH)24(C2H2O3)6(C2O4)3(NO3)9(H2O)12](NO3)9.nH2O [C2H2O3 is the alkoxide form of glycolate; Ln = Pr (2), n = 42; Nd (3), n = 50], and {[La4Ni5Na(IDA)5(CO3)(NO3)4(OH)5(H2O)5][CO3].10H2O} infinity (4). Carbonate, oxalate, and glycolate are products of hydrothermal decomposition of IDA. Compositions of these compounds were confirmed by satisfactory elemental analyses. It has been found that the cluster structure is dependent on the identity of the lanthanide ion as well as the starting Ln/Ni/IDA ratio. The cationic cluster of 1 features a core of the Keplerate type with an outer icosidodecahedron of Ni(II) ions encaging a dodecahedral kernel of La(III). Clusters 2 and 3, distinctly different from 1, are isostructural, possessing a core of an outer shell of 21 Ni(II) ions encapsulating an inner shell of 20 Ln(III) ions. Complex 4 is a three-dimensional assembly of cluster building blocks connected by units of Na(NO3)/La(NO3)3; the structure of the building block resembles closely that of 1, with a hydrated La(III) ion internalized in the decanuclear cage being an extra feature. Magnetic studies indicated ferromagnetic interactions in 1, while overall antiferromagnetic interactions were revealed for 2 and 3. The polymeric, three-dimensional cluster network 4 displayed interesting ferrimagnetic interactions.

Raman Scattering from Higgs Mode Oscillations in the Two-Dimensional Antiferromagnet Ca_{2}RuO_{4}.

PubMed

Souliou, Sofia-Michaela; Chaloupka, Jiří; Khaliullin, Giniyat; Ryu, Gihun; Jain, Anil; Kim, B J; Le Tacon, Matthieu; Keimer, Bernhard

2017-08-11

We present and analyze Raman spectra of the Mott insulator Ca_{2}RuO_{4}, whose quasi-two-dimensional antiferromagnetic order has been described as a condensate of low-lying spin-orbit excitons with angular momentum J_{eff}=1. In the A_{g} polarization geometry, the amplitude (Higgs) mode of the spin-orbit condensate is directly probed in the scalar channel, thus avoiding infrared-singular magnon contributions. In the B_{1g} geometry, we observe a single-magnon peak as well as two-magnon and two-Higgs excitations. Model calculations using exact diagonalization quantitatively agree with the observations. Together with recent neutron scattering data, our study provides strong evidence for excitonic magnetism in Ca_{2}RuO_{4} and points out new perspectives for research on the Higgs mode in two dimensions.

Raman Scattering from Higgs Mode Oscillations in the Two-Dimensional Antiferromagnet Ca2RuO4

NASA Astrophysics Data System (ADS)

Souliou, Sofia-Michaela; Chaloupka, Jiří; Khaliullin, Giniyat; Ryu, Gihun; Jain, Anil; Kim, B. J.; Le Tacon, Matthieu; Keimer, Bernhard

2017-08-01

We present and analyze Raman spectra of the Mott insulator Ca2RuO4 , whose quasi-two-dimensional antiferromagnetic order has been described as a condensate of low-lying spin-orbit excitons with angular momentum Jeff=1 . In the Ag polarization geometry, the amplitude (Higgs) mode of the spin-orbit condensate is directly probed in the scalar channel, thus avoiding infrared-singular magnon contributions. In the B1 g geometry, we observe a single-magnon peak as well as two-magnon and two-Higgs excitations. Model calculations using exact diagonalization quantitatively agree with the observations. Together with recent neutron scattering data, our study provides strong evidence for excitonic magnetism in Ca2 RuO4 and points out new perspectives for research on the Higgs mode in two dimensions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sanjeewa, Liurukara. D.; McGuire, Michael A.; McMillen, Colin D.

We synthesized new complex manganese vanadate materials as high-quality single crystals in multi-millimeter lengths using a high-temperature, high-pressure hydrothermal method. We grew one compound, Mn 5(VO 4) 2(OH) 4, from Mn 2O 3 and V 2O 5 in 3 M CsOH at 580 °C and 1.5 kbar. Changing the mineralizer to 1 M CsOH/3MCsCl leads to the formation of another product, Mn 6O(VO 4) 2(OH). Both compounds were structurally characterized by single-crystal X-ray diffraction (Mn 5(VO 4) 2(OH) 4: C2/m, Z = 2, a = 9.6568(9) Å, b = 9.5627(9) Å, c = 5.4139(6) Å, β = 98.529(8)°; Mn 6O(VOmore » 4) 2(OH): P21/m, Z = 2, a = 8.9363(12) Å, b = 6.4678(8) Å, c = 10.4478(13) Å, β = 99.798(3)°), revealing interesting low-dimensional transition-metal features. Mn 5(VO 4) 2(OH) 4 possesses complex honeycomb-type Mn–O layers, built from edge-sharing [MnO 6] octahedra in the bc plane, with bridging vanadate groups connecting these layers along the a-axis. Mn 6O(VO 4) 2(OH) presents a more complicated structure with both octahedral [MnO 6] and trigonal bipyramidal [MnO 5] units. A different pattern of planar honeycomb sheets are formed by edge-shared [MnO6] octahedra, and these sublattices are connected through edge-shared dimers of [MnO 5] trigonal bipyramids to form corrugated sheets. Vanadate groups again condense the sheets into a three-dimensional framework. Infrared and Raman spectroscopies indicated the presence of OH groups and displayed characteristic Raman scattering due to vanadate groups. Furthermore, temperature-dependent magnetic studies indicated Curie–Weiss behavior above 100 K with significant anti-ferromagnetic coupling for both compounds, with further complex magnetic behavior at lower temperatures. The data indicate canted anti-ferromagnetic order below 57 K in Mn 5(VO 4) 2(OH) 4 and below 45 K in Mn 6O(VO 4) 2(OH). Members of another class of compounds, K 2M 3(VO 4) 2(OH) 2 (M = Mn, Co), also containing a honeycomb-type sublattice, were also synthesized to allow a comparison of the structural features across all three structure types and to demonstrate extension to other transition metals.« less

Bis[4-(4-pyridyl)pyridinium] (4-carboxy­pyridine-2,6-dicarboxyl­ato-κ3 O 2,N,O 6)(pyridine-2,4,6-tricarboxyl­ato-κ3 O 2,N,O 6)ferrate(III) trihydrate

PubMed Central

Zhao, Li; Dong, You-Ren; Xie, Hong-Zhen

2009-01-01

In the title salt, (C10H9N2)2[Fe(C8H2NO6)(C8H3NO6)]·3H2O, the FeIII atom is O,N,O′-chelated by dianionic and trianionic ligands in a slightly distorted octa­hedral coordination geometry. The cations and ferrate anions are linked into a layered structure; the layers are connected through the uncoordinated water mol­ecules into a hydrogen-bonded three-dimensional supra­molecular structure. One of the uncoordinated water molecules is disordered around an inversion centre and was refined with half-occupancy for each position. PMID:21582387

Distribution of stress on TMJ disc induced by use of chincup therapy: assessment by the finite element method.

PubMed

Calçada, Flávio Siqueira; Guimarães, Antônio Sérgio; Teixeira, Marcelo Lucchesi; Takamatsu, Flávio Atsushi

2017-01-01

To assess the distribution of stress produced on TMJ disc by chincup therapy, by means of the finite element method. a simplified three-dimensional TMJ disc model was developed by using Rhinoceros 3D software, and exported to ANSYS software. A 4.9N load was applied on the inferior surface of the model at inclinations of 30, 40, and 50 degrees to the mandibular plane (GoMe). ANSYS was used to analyze stress distribution on the TMJ disc for the different angulations, by means of finite element method. The results showed that the tensile and compressive stresses concentrations were higher on the inferior surface of the model. More presence of tensile stress was found in the middle-anterior region of the model and its location was not altered in the three directions of load application. There was more presence of compressive stress in the middle and mid-posterior regions, but when a 50o inclined load was applied, concentration in the middle region was prevalent. Tensile and compressive stresses intensities progressively diminished as the load was more vertically applied. stress induced by the chincup therapy is mainly located on the inferior surface of the model. Loads at greater angles to the mandibular plane produced distribution of stresses with lower intensity and a concentration of compressive stresses in the middle region. The simplified three-dimensional model proved useful for assessing the distribution of stresses on the TMJ disc induced by the chincup therapy.

An Antibody-Immobilized Silica Inverse Opal Nanostructure for Label-Free Optical Biosensors

PubMed Central

Lee, Wang Sik; Kim, Shin-Hyun

2018-01-01

Three-dimensional SiO2-based inverse opal (SiO2-IO) nanostructures were prepared for use as biosensors. SiO2-IO was fabricated by vertical deposition and calcination processes. Antibodies were immobilized on the surface of SiO2-IO using 3-aminopropyl trimethoxysilane (APTMS), a succinimidyl-[(N-maleimidopropionamido)-tetraethyleneglycol] ester (NHS-PEG4-maleimide) cross-linker, and protein G. The highly accessible surface and porous structure of SiO2-IO were beneficial for capturing influenza viruses on the antibody-immobilized surfaces. Moreover, as the binding leads to the redshift of the reflectance peak, the influenza virus could be detected by simply monitoring the change in the reflectance spectrum without labeling. SiO2-IO showed high sensitivity in the range of 103–105 plaque forming unit (PFU) and high specificity to the influenza A (H1N1) virus. Due to its structural and optical properties, SiO2-IO is a promising material for the detection of the influenza virus. Our study provides a generalized sensing platform for biohazards as various sensing strategies can be employed through the surface functionalization of three-dimensional nanostructures. PMID:29361683

5-Chloro-2-nitro-phenol.

PubMed

Ren, Dong-Mei

2012-05-01

The asymmetric unit of the title compound, C(6)H(4)ClNO(3), contains two independent mol-ecules in which the dihedral angles between the benzene ring and the nitro groups are 2.5 (1) and 8.5 (1)°. Intra-molecular O-H⋯O hydrogen bonds involving the hy-droxy and nitro substituents result in the formation of S(6) six-membered rings. In the crystal, O-H⋯O, O-H⋯Cl and C-H⋯O hydrogen bonds together with Cl⋯O contacts [3.238 (3) and 3.207 (3) Å] generate a three-dimensional network.

Electronic structure studies of La2CuO4

NASA Astrophysics Data System (ADS)

Wachs, A. L.; Turchi, P. E. A.; Jean, Y. C.; Wetzler, K. H.; Howell, R. H.; Fluss, M. J.; Harshman, D. R.; Remeika, J. P.; Cooper, A. S.; Fleming, R. M.

1988-07-01

We report results of positron-electron momentum-distribution measurements of single-crystal La2CuO4 using two-dimensional angular correlation of positron-annihilation-radiation techniques. The data contain two components: a large (~85%), isotropic corelike electron contribution and a remaining, anisotropic valence-electron contribution modeled using a linear combination of atomic orbitals-molecular orbital method and a localized ion scheme, within the independent-particle model approximation. This work suggests a ligand-field Hamiltonian to be justified for describing the electronic properties of perovskite materials.

Computational techniques to enable visualizing shapes of objects of extra spatial dimensions

NASA Astrophysics Data System (ADS)

Black, Don Vaughn, II

Envisioning extra dimensions beyond the three of common experience is a daunting challenge for three dimensional observers. Intuition relies on experience gained in a three dimensional environment. Gaining experience with virtual four dimensional objects and virtual three manifolds in four-space on a personal computer may provide the basis for an intuitive grasp of four dimensions. In order to enable such a capability for ourselves, it is first necessary to devise and implement a computationally tractable method to visualize, explore, and manipulate objects of dimension beyond three on the personal computer. A technology is described in this dissertation to convert a representation of higher dimensional models into a format that may be displayed in realtime on graphics cards available on many off-the-shelf personal computers. As a result, an opportunity has been created to experience the shape of four dimensional objects on the desktop computer. The ultimate goal has been to provide the user a tangible and memorable experience with mathematical models of four dimensional objects such that the user can see the model from any user selected vantage point. By use of a 4D GUI, an arbitrary convex hull or 3D silhouette of the 4D model can be rotated, panned, scrolled, and zoomed until a suitable dimensionally reduced view or Aspect is obtained. The 4D GUI then allows the user to manipulate a 3-flat hyperplane cutting tool to slice the model at an arbitrary orientation and position to extract or "pluck" an embedded 3D slice or "aspect" from the embedding four-space. This plucked 3D aspect can be viewed from all angles via a conventional 3D viewer using three multiple POV viewports, and optionally exported to a third party CAD viewer for further manipulation. Plucking and Manipulating the Aspect provides a tangible experience for the end-user in the same manner as any 3D Computer Aided Design viewing and manipulation tool does for the engineer or a 3D video game provides for the nascent student.

Charge exchange, ENAs and the loss of planetary ions at Mars

NASA Astrophysics Data System (ADS)

Kallio, E.; Janhunen, P.; Säles, T.

Neither Mars nor Venus has a strong global intrinsic magnetic field and therefore the solar wind can flow close to the planets in high neutral density regions. Because of the formed direct interaction between the atmosphere/exosphere and the solar wind, the ionized atmospheric neutrals can be picked up by the solar wind. Charge exchange between solar wind protons and planetary neutrals, instead, produce energetic neutral hydrogen atoms (H-ENA) which are the manifestation of the direct interaction between the solar wind and planetary neutrals. Picked-up planetary O+ ions in turn form energetic neutral oxygen atoms (O-ENA) via charge exchange process. The ion escape, H-ENAs, O-ENAs and electrons will be investigated at Mars and Venus by two identical instruments: ASPERA-3 on MarsExpress (measurements started in Jan. 2004) and ASPERA-4 on VenusExpress (2006). We present a self-consistent, three-dimensional quasi-neutral hybrid (ions are particles, electrons a fluid) simulation to study Mars/Venus-solar wind interaction in general and ASPERA-3/4 measurements in particular. Our model includes three ion species (H+, O+, O2+), and contains charge exchange, ion-neutral and chemical reactions. We show results of quasi-neutral hybrid model runs that we have used to study the escape of planetary ions, the effects of planetary ions on the Martian plasma environment and the production and properties of fast hydrogen(H) and oxygen(O) ENAs near Mars. We also compare these hydrogen ENA images with the hydrogen ENA images that has been derived from an empirical flow model by line-of-sight integration. The advantage of the analytical gas dynamic like flow model is that it is computationally so fast that it provides a possibility to perform an ENA inversion, that is, to derive global plasma parameters from the measured ENA image.

A two-dimensional organic–inorganic hybrid compound, poly[(ethylenediamine)tri-μ-oxido-oxidocopper(II)molybdenum(VI)

PubMed Central

Gun, Ozgul; VanDerveer, Don; Emirdag-Eanes, Mehtap

2008-01-01

A new organic–inorganic two-dimensional hybrid compound, [CuMoO4(C2H8N2)], has been hydro­thermally synthesized at 443 K. The unit cell contains layers composed of CuN2O4 octa­hedra and MoO4 tetra­hedra. Corner-sharing MoO4 and CuN2O4 polyhedra form CuMoO4 bimetallic sites that are joined together through O atoms, forming an edge-sharing Cu2Mo2O4 chain along the c axis. The one-dimensional chains are further linked through bridging O atoms that join the Cu and Mo atoms into respective chains along the b axis, thus establishing layers in the bc plane. The ethyl­enediamine ligand is coordinated to the Cu atom through its two N atoms and is oriented perpendicularly to the two-dimensional –Cu—O—Mo– layers. The average distance between adjacent layers, as calculated by consideration of the closest and furthest distances between two layers, is 8.7 Å. The oxidation states of the Mo and Cu atoms of VI and II, respectively, were confirmed by bond-valence sum calculations. PMID:21200997

Three-dimensional Fe3O4-graphene macroscopic composites for arsenic and arsenate removal.

PubMed

Guo, Liangqia; Ye, Peirong; Wang, Jing; Fu, Fengfu; Wu, Zujian

2015-11-15

3D graphene macroscopic gel synthesized via self-assembly of GO nanosheets under basic conditions at low temperature is modified with polydopamine and Fe3O4 nanoparticles. The modification of polydopamine can not only strengthen the 3D graphene-based macroscopic architecture but also enhance the loadage and binding ability of Fe3O4 nanoparticles. The synthesized 3D Fe3O4-graphene macroscopic composites are characterized by SEM, XRD, XPS, BET, Raman and magnetic property and used as a versatile adsorbent for sub-ppm concentration of As(III) and As(V) removal from aqueous solutions. The experimental results suggest that the synthesized 3D Fe3O4-graphene macroscopic composites are promising for treating low concentration of arsenic contaminated water. Copyright © 2015 Elsevier B.V. All rights reserved.

Penta­kis(ethyl­enediammonium) tri-μ-sulfato-bis­[tris­ulfatocerate(IV)] trihydrate

PubMed Central

Jabeen, Nadia; Ahmad, Saeed; Meer, Ali Farooq; Khan, Islam Ullah; Ng, Seik Weng

2010-01-01

In the cerate(IV) anion of the title salt, (C2H10N2)5[Ce2(SO4)9]·3H2O, the two metal atoms are bridged by three sulfate units; each metal atom is itself chelated by other three sulfate units so that the metal atoms exist in nine-coordinate tricapped trigonal-prismatic geometries. The anions, cations and uncoordinated water mol­ecules are linked by O—H⋯O and N—H⋯O hydrogen bonds, forming a three-dimensional network. One of the five cations is disordered with respect to the ethyl­ene portion in a 1:1 ratio. PMID:21587720

Nanoscale strain mapping in battery nanostructures

NASA Astrophysics Data System (ADS)

Ulvestad, A.; Cho, H. M.; Harder, R.; Kim, J. W.; Dietze, S. H.; Fohtung, E.; Meng, Y. S.; Shpyrko, O. G.

2014-02-01

Coherent x-ray diffraction imaging is used to map the local three dimensional strain inhomogeneity and electron density distribution of two individual LiNi0.5Mn1.5O4-δ cathode nanoparticles in both ex-situ and in-situ environments. Our reconstructed images revealed a maximum strain of 0.4%. We observed different variations in strain inhomogeneity due to multiple competing effects. The compressive/tensile component of the strain is connected to the local lithium content and, on the surface, interpreted in terms of a local Jahn-Teller distortion of Mn3+. Finally, the measured strain distributions are discussed in terms of their impact on competing theoretical models of the lithiation process.

Poly[4,4'-(propane-1,3-diyl)dipyridinium bis{tetraaquabis(μ2-5-carboxybenzene-1,2,4-tricarboxylato)bis[μ2-1,3-bis(4-pyridyl)propane]dicobalt(II)} pentahydrate].

PubMed

Atria, Ana María; Corsini, Gino; Garland, Maria Teresa; Baggio, Ricardo

2011-11-01

The title polymeric compound, {(C(13)H(16)N(2))[Co(C(10)H(3)O(8))(C(13)H(14)N(2))(H(2)O)(2)](2)·5H(2)O}(n), is an ionic structure comprising an anionic two-dimensional mesh characterized by a {[Co(Hbtc)(bpp)(H(2)O)(2)](-)}(2) motif [Hbtc is 5-carboxybenzene-1,2,4-tricarboxylate and bpp is 1,3-bis(4-pyridyl)propane], with interspersed 4,4'-(propane-1,3-diyl)dipyridinium cations, denoted (H(2)bpp)(2+), and water molecules providing the charge balance and structure stabilization. The reticular mesh consists of two independent types of [Co(H(2)O)(2)](2+) cationic nodes (lying on inversion centres), interconnected in the [101] direction by two independent sets of neutral bridging bpp ligands, both types of ligands being split by non-equivalent twofold axes. One set is formed by genuinely symmetric moieties, while those in the second set are only symmetric by disorder in the central propane bridge. These chains contain only one type of Co(II) centre and one type of bpp ligand; the metal cations therein are laterally bridged by Hbtc anions, thus forming transverse chains of alternating types of Co(II) cations. The elemental motif of the resulting grid is a highly distorted parallelogram, with metal-metal distances of 13.5242 (14) Å in the bpp direction and 9.105 (2) Å in the Hbtc direction, and a large internal angle of 138.42 (18)°. These two-dimensional structures have a profusion of hydrogen-bonding interactions with each other, either directly (with the aqua molecules as donors and the Hbtc anions as acceptors) or mediated by the unbound (H(2)bpp)(2+) cations and water molecules of hydration. These interactions generate a very complex hydrogen-bonding scheme involving all of the available N-H and O-H groups and which links these two-dimensional grids into a three-dimensional network.

Synthesis and structure determination of new open-framework chromium carboxylate MIL-105 or Cr{sup III}(OH).{l_brace}O{sub 2}C-C{sub 6}(CH{sub 3}){sub 4}-CO{sub 2}{r_brace}.nH{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Serre, Christian; Millange, Franck; Devic, Thomas

2006-08-10

Two new three-dimensional chromium(III) dicarboxylate, MIL-105 or Cr{sup III}(OH).{l_brace}O{sub 2}C-C{sub 6}(CH{sub 3}){sub 4}-CO{sub 2}{r_brace}.nH{sub 2}O, have been obtained under hydrothermal conditions, and their structures solved using X-ray powder diffraction data. Both solids are structural analogs of the known Cr benzenedicarboxylate compound (MIL-53). Both contain trans corner-sharing CrO{sub 4}(OH){sub 2} octahedral chains connected by tetramethylterephthalate di-anions. Each chain is linked by the ligands to four other chains to form a three-dimensional framework with an array of 1D pores channels. The pores of the high temperature form of the solid, MIL-105ht, are empty. However, MIL-105ht re-hydrates at room temperature to finally givemore » MIL-105lt with pores channels filled with free water molecules (lt: low temperature form; ht: high temperature form). The thermal behaviour of the two solids has been investigated using TGA. Crystal data for MIL-105ht: monoclinic space group C2/c with a = 19.653(1) A, b = 9.984(1) A, c = 6.970(1) A, {beta} = 110.67(1){sup o} and Z = 4. Crystal data for MIL-105lt: orthorhombic space group Pnam with a = 17.892(1) A, b = 11.165(1) A, c = 6.916(1) A and Z = 4.« less

A discrete water hexamer with a new planar tetrameric water moiety trapped in the crystal host of [Ag(azelate)(4,4‧-bipyridine)]·(H2O)3

NASA Astrophysics Data System (ADS)

Luo, Geng-Geng; Wu, Dong-Liang; Liu, Li; Xia, Jiu-Xu; Li, Dong-Xu; Dai, Jing-Cao; Xiao, Zi-Jing

2011-11-01

The ultrasonic reaction of Ag 2O, bipy and H 2aze gave rise to a novel Ag(I) mixed-ligand coordination polymer, namely [Ag(aze)(bipy)]·(H 2O) 3 ( 1) (bipy = 4,4'-bipyridine, H 2aze = azelaic acid). In 1, Ag(I) ions are linked by bipy and aze ligands to form a single two-dimensional (2D) undulated net with a (6,3) topology, incorporating Ag 6(bipy) 4(aze) 2 windows of 22.58 × 11.06 Å based on Ag⋯Ag distances. A pair of identical 2D single nets are interconnected via π⋯π stacking and unsupported Ag⋯Ag interactions to generate a 2D double-layered net. A discrete water hexamer composed of a new planar tetrameric water ring and two pendent water molecules is perpendicularly located in each hydrophilic cavity of the 2D bilayer and acts as a 'glue' to assemble adjacent 2D double-layered nets into a three-dimensional (3D) structure.

Sequential picosecond isomerizations in a photochromic ruthenium sulfoxide complex triggered by pump-repump-probe spectroscopy.

PubMed

King, Albert W; Jin, Yuhuan; Engle, James T; Ziegler, Christopher J; Rack, Jeffrey J

2013-02-18

The complex [Ru(bpy)(2)(bpSO)](PF(6))(2), where bpy is 2,2'-bipydine and bpSO is 1,2-bis(phenylsulfinyl)ethane, exhibits three distinct isomers which are accessible upon metal-to-ligand charge-transfer (MLCT) irradiation. This complex and its parent, [Ru(bpy)(2)(bpte)](PF(6))(2), where bpte is 1,2-bis(phenylthio)ethane, have been synthesized and characterized by UV-visible spectroscopy, NMR, X-ray crystallography, and femtosecond transient absorption spectroscopy. A novel method of 2-color Pump-Repump-Probe spectroscopy has been employed to investigate all three isomers of the bis-sulfoxide complex. This method allows for observation of the isomerization dynamics of sequential isomerizations of each sulfoxide from MLCT irradiation of the S,S-bonded complex to ultimately form the O,O-bonded metastable complex. One-dimensional (1-D) and two-dimensional (2-D) (COSY, NOESY, and TOCSY) (1)H NMR data show the thioether and ground state S,S-bonded sulfoxide complexes to be rigorously C(2) symmetric and are consistent with the crystal structures. Transient absorption spectroscopy reveals that the S,S to S,O isomerization occurs with an observed time constant of 56.8 (±7.4) ps. The S,O to O,O isomerization time constant was found to be 59 (±4) ps by pump-repump-probe spectroscopy. The composite S,S- to O,O-isomer quantum yield is 0.42.

Facile method for modulating the profiles and periods of self-ordered three-dimensional alumina taper-nanopores.

PubMed

Li, Juan; Li, Congshan; Chen, Cheng; Hao, Qingli; Wang, Zhijia; Zhu, Jie; Gao, Xuefeng

2012-10-24

We report a facile nanofabrication method, one-step hard anodizing and etching peeling (OS-HA-EP) of aluminum foils followed by multistep mild anodizing and etching pore-widening (MS-MA-EW), for the controllable tailoring of hexagonally packed three-dimensional alumina taper-nanopores. Their profiles can be precisely tailored by the synergistic control of anodizing time, etching time and cyclic times at the MS-MA-EW stage, exemplified by linear cones, whorl-embedded cones, funnels, pencils, parabolas, and trumpets. Meantime, their periods can also be modulated in the range of 70-370 nm by choosing matched anodizing electrolytes (e.g., H(2)C(2)O(4), H(2)SO(4), H(2)C(2)O(4)-H(2)SO(4), and H(2)C(2)O(4)-C(2)H(5)OH mixture) and anodizing voltages at the OS-HA-EP stage. We also demonstrated that the long-range ordering of nanopits and the peak voltage of stable self-ordered HA, which are unachievable in a single H(2)C(2)O(4) electrolyte system, can be effectively tuned by simply adding tiny quantity of H(2)SO(4) and C(2)H(5)OH to keep an appropriate HA current density, respectively. This method of using the combination of simple pure chemical nanofabrication technologies is very facile and efficient in realizing the controllable tailoring of large-area alumina membranes containing self-ordered taper-nanopores. Our work opens a door for exploring the novel physical and chemical properties of different materials of nanotaper arrays.

TG study of the Li0.4Fe2.4Zn0.2O4 ferrite synthesis

NASA Astrophysics Data System (ADS)

Lysenko, E. N.; Nikolaev, E. V.; Surzhikov, A. P.

2016-02-01

In this paper, the kinetic analysis of Li-Zn ferrite synthesis was studied using thermogravimetry (TG) method through the simultaneous application of non-linear regression to several measurements run at different heating rates (multivariate non-linear regression). Using TG-curves obtained for the four heating rates and Netzsch Thermokinetics software package, the kinetic models with minimal adjustable parameters were selected to quantitatively describe the reaction of Li-Zn ferrite synthesis. It was shown that the experimental TG-curves clearly suggest a two-step process for the ferrite synthesis and therefore a model-fitting kinetic analysis based on multivariate non-linear regressions was conducted. The complex reaction was described by a two-step reaction scheme consisting of sequential reaction steps. It is established that the best results were obtained using the Yander three-dimensional diffusion model at the first stage and Ginstling-Bronstein model at the second step. The kinetic parameters for lithium-zinc ferrite synthesis reaction were found and discussed.

Source Physics Experiments at the Nevada Test Site

DTIC Science & Technology

2010-09-01

not display a currently valid OMB control number. 1. REPORT DATE SEP 2010 2. REPORT TYPE 3. DATES COVERED 00-00-2010 to 00-00-2010 4. TITLE AND...seismograms through three-dimensional models of the earth will move monitoring science into a physics- based era. This capability should enable...the advanced ability to model synthetic seismograms in three-dimensional earth models should also lead to advances in the ability to locate and

A finite area scheme for shallow granular flows on three-dimensional surfaces

NASA Astrophysics Data System (ADS)

Rauter, Matthias

2017-04-01

Shallow granular flow models have become a popular tool for the estimation of natural hazards, such as landslides, debris flows and avalanches. The shallowness of the flow allows to reduce the three-dimensional governing equations to a quasi two-dimensional system. Three-dimensional flow fields are replaced by their depth-integrated two-dimensional counterparts, which yields a robust and fast method [1]. A solution for a simple shallow granular flow model, based on the so-called finite area method [3] is presented. The finite area method is an adaption of the finite volume method [4] to two-dimensional curved surfaces in three-dimensional space. This method handles the three dimensional basal topography in a simple way, making the model suitable for arbitrary (but mildly curved) topography, such as natural terrain. Furthermore, the implementation into the open source software OpenFOAM [4] is shown. OpenFOAM is a popular computational fluid dynamics application, designed so that the top-level code mimics the mathematical governing equations. This makes the code easy to read and extendable to more sophisticated models. Finally, some hints on how to get started with the code and how to extend the basic model will be given. I gratefully acknowledge the financial support by the OEAW project "beyond dense flow avalanches". Savage, S. B. & Hutter, K. 1989 The motion of a finite mass of granular material down a rough incline. Journal of Fluid Mechanics 199, 177-215. Ferziger, J. & Peric, M. 2002 Computational methods for fluid dynamics, 3rd edn. Springer. Tukovic, Z. & Jasak, H. 2012 A moving mesh finite volume interface tracking method for surface tension dominated interfacial fluid flow. Computers & fluids 55, 70-84. Weller, H. G., Tabor, G., Jasak, H. & Fureby, C. 1998 A tensorial approach to computational continuum mechanics using object-oriented techniques. Computers in physics 12(6), 620-631.

Network dimensionality and ligand flexibility in lanthanide terephthalate hydrates

NASA Astrophysics Data System (ADS)

Zehnder, Ralph A.; Renn, Robert A.; Pippin, Ethan; Zeller, Matthias; Wheeler, Kraig A.; Carr, Jason A.; Fontaine, Nick; McMullen, Nathan C.

2011-01-01

Various lanthanide open framework materials incorporating the terephthalate (TP) entity were prepared using hydrothermal synthesis methods at a moderate temperature of 170 °C. The compounds Nd 2(TP) 3(H 2O) 4( 1), Er 2(TP) 3(H 2O) 4( 2), Yb 2(TP) 3(H 2O) 2( 3), Yb 2(TP) 3(H 2O) 6( 4), and Yb 2(TP) 3(H 2O) 8·2H 2O ( 5), were characterized by single crystal structural analysis and FT-IR spectroscopy. While compounds 1 and 2 have been reported before on the basis of powder X-ray diffraction, the structural characterization of any ytterbium terephthalate species is unprecedented. Compounds 1- 5 crystallize in triclinic settings with space group P-1. The compounds are compared with their previously reported Er and Tb-counterparts and the reduction of the dimensionality of the resulting networks from 3D over 2D to 1D with increasing level of hydration is discussed. Compounds 1, 2, and 3 with the lowest water content assemble in three-dimensional network lattices. Compounds 4 and 5, however, form 2D layered systems and 1D rod like chains, respectively, which are held together by hydrogen bonds originating from coordinating H 2O. The crystal lattices of the 3D networks experience higher levels of tension as can be seen by increasing out-of-plane torsion with regard to the terephthalate carboxylate groups. Moreover, there seems to be a correlation between the level of strain on the aromatic ligands and the reduction of the number of carboxylate oxygen atoms that are part of the coordination polyhedra.

Bis­[4,4′-(propane-1,3-di­yl)­dipiperidin­ium] β-octa­molybdate(VI)

PubMed Central

Driss, Mohamed; Ksiksi, Rekaya; Ben Amor, Fatma; Zid, Mohamed Faouzi

2010-01-01

The title compound, bis­[4,4′-(propane-1,3-di­yl)­dipiperidin­ium] β-octa­molybdate(VI), (C13H28N2)2[Mo8O26], was produced by hydro­thermal reaction of an acidified aqueous solution of Na2MoO4·2H2O and 4,4′-trimethyl­ene­dipiperidine (L). The structure of the title compound consists of β-octa­molybdate(VI) anion clusters and protonated [H2 L]2+ cations. The octa­molybdate anion is located around an inversion center. N—H⋯O hydrogen bonds between the cations and anions ensure the cohesion of the structure and result in a three-dimensional network. PMID:21579027

Numerical simulation of premixed flame propagation in a closed tube

NASA Astrophysics Data System (ADS)

Kuzuu, Kazuto; Ishii, Katsuya; Kuwahara, Kunio

1996-08-01

Premixed flame propagation of methane-air mixture in a closed tube is estimated through a direct numerical simulation of the three-dimensional unsteady Navier-Stokes equations coupled with chemical reaction. In order to deal with a combusting flow, an extended version of the MAC method, which can be applied to a compressible flow with strong density variation, is employed as a numerical method. The chemical reaction is assumed to be an irreversible single step reaction between methane and oxygen. The chemical species are CH 4, O 2, N 2, CO 2, and H 2O. In this simulation, we reproduce a formation of a tulip flame in a closed tube during the flame propagation. Furthermore we estimate not only a two-dimensional shape but also a three-dimensional structure of the flame and flame-induced vortices, which cannot be observed in the experiments. The agreement between the calculated results and the experimental data is satisfactory, and we compare the phenomenon near the side wall with the one in the corner of the tube.

Poly[tetra­aqua­(μ6-9,10-dioxo-9,10-dihydro­anthracene-1,4,5,8-tetra­carboxyl­ato)dimanganese(II)

PubMed Central

Xu, Rui; Liu, Jian-Lan

2012-01-01

The title complex, [Mn2(C18H4O10)(H2O)4]n, was synthesized from manganese(II) chloride tetra­hydrate and 9,10-dioxo-9,10-dihydro­anthracene-1,4,5,8-tetra­carb­oxy­lic acid (H4AQTC) in water. The anthraquinone unit is located about a crystallographic center of inversion. Each asymmetric unit therefore contains one MnII atom, two water ligands and one half AQTC4− anion. The MnII atom is coordinated in a distorted octa­hedral geometry by four O atoms from three AQTC4− ligands and two water O atoms. Two of the carboxyl­ate groups coordinate one MnII atom in a chelating mode, whereas the others each coordinate two MnII atoms. Each AQTC4− tetra-anion therefore coordinates six different MnII ions and, as a result, a three-dimensional coordination polymer is formed. O—H⋯O hydrogen bonds, some of them bifurcated, between water ligands and neighboring water or anthraquinone ligands are observed in the crystal structure. PMID:22807779

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

SQUID picovoltometry of single crystal Bi2Sr2CaCu2O(8+delta) - Observation of the crossover from high-temperature Arrhenius to low-temperature vortex-glass behavior

NASA Astrophysics Data System (ADS)

Safar, H.; Gammel, P. L.; Bishop, D. J.; Mitzi, D. B.; Kapitulnik, A.

1992-04-01

A SQUID voltmeter has been used to measure current-voltage curves in untwinned crystals of Bi2Sr2CaCu2O(8+delta) as a function of temperature and magnetic field. The data show a clear crossover from high-temperature Arrhenius behavior to a critical region associated with the low-temperature three-dimensional vortex-glass phase transition. The critical exponents v(z - 1) = 7 +/- 1 in this system are in accord with theoretical models and previous measurements in YBa2Cu3O7. The width of the critical region collapses below 2 T, reflecting the changing role of dimensionality with field.

Microscopic theory of the superconducting gap in the quasi-one-dimensional organic conductor (TMTSF) 2ClO4 : Model derivation and two-particle self-consistent analysis

NASA Astrophysics Data System (ADS)

Aizawa, Hirohito; Kuroki, Kazuhiko

2018-03-01

We present a first-principles band calculation for the quasi-one-dimensional (Q1D) organic superconductor (TMTSF) 2ClO4 . An effective tight-binding model with the TMTSF molecule to be regarded as the site is derived from a calculation based on maximally localized Wannier orbitals. We apply a two-particle self-consistent (TPSC) analysis by using a four-site Hubbard model, which is composed of the tight-binding model and an onsite (intramolecular) repulsive interaction, which serves as a variable parameter. We assume that the pairing mechanism is mediated by the spin fluctuation, and the sign of the superconducting gap changes between the inner and outer Fermi surfaces, which correspond to a d -wave gap function in a simplified Q1D model. With the parameters we adopt, the critical temperature for superconductivity estimated by the TPSC approach is approximately 1 K, which is consistent with experiment.

A three-dimensional gravity inversion applied to São Miguel Island (Azores)

NASA Astrophysics Data System (ADS)

Camacho, A. G.; Montesinos, F. G.; Vieira, R.

1997-04-01

Gravimetric studies are becoming more and more widely acknowledged as a useful tool for studying and modeling the distributions of subsurface masses that are associated with volcanic activity. In this paper, new gravimetric data for the volcanic island of São Miguel (Azores) were analyzed and interpreted by a stabilized linear inversion methodology. An inversion model of higher resolution was calculated for the Caldera of Furnas, which has a larger density of data. In order to filter out the noncorrelatable anomalies, least squares prediction was used, resulting in a correlated gravimetric signal model with an accuracy of the order of 0.9 mGal. The gravimetric inversion technique is based on the adjustment of a three-dimensional (3-D) model of cubes of unknown density that represents the island's subsurface. The problem of non-uniqueness is solved by minimization with appropriate covariance matrices of the data (resulting from the least squares prediction) and of the unknowns. We also propose a criterion for choosing a balance between the data fit (which in this case corresponds to residues with rms of the order of 0.6 mGal) and the smoothness of the solution. The global model of the island includes a low-density zone in a WNW-ESE direction and a depth of the order of 20 km, associated with the Terceira rift spreading center. The minimums located at a depth of 4 km may be associated with shallow magmatic chambers beneath the main volcanoes of the island. The main high-density area is related to the Nordeste basaltic shield. With regard to the Caldera Furnas, in addition to the minimum that can be associated with a magmatic chamber, there are other shallow minimums that correspond to eruptive processes.

Fabricate BC/Fe3O4@PPy 3D nanofiber film as flexible electrode for supercapacitor application

NASA Astrophysics Data System (ADS)

Lv, Xvdan; Li, Guohui; Pang, Zengyuan; Li, Dawei; Lei, Luo; Lv, Pengfei; Mushtaq, Muhammad; Wei, Qufu

2018-05-01

For flexible film supercapacitor, high areal capacitance is a main evaluating indicator. In this paper, bacterial cellulose (BC) with special three-dimensional structure was used as the natural flexible base material. Fe3O4 nanoparticles with average diameter of 20 nm were synthesized on the surface of BC fibers. The conductive path polypyrrole (PPy) was introduced as shell of BC/Fe3O4 fibers to further improve the pseudo capacitance in 1 mol/L H2SO4 solution. Besides, the BC/Fe3O4@PPy was used for supercapacitor application in acid electrolyte, and delivered higher areal capacitance compared to other Fe3O4 composites in previous reports. The obtained BC/Fe3O4@PPy film showed excellent mechanical strength (tensile strength reached 11 MPa), high areal specific capacitance (5.4 F cm-2 at active mass of 8.4 mg cm-2), and long cycle life (1.95 F cm-2 over 3500 cycles).

Large Bone Vertical Augmentation Using a Three-Dimensional Printed TCP/HA Bone Graft: A Pilot Study in Dog Mandible.

PubMed

Carrel, Jean-Pierre; Wiskott, Anselm; Scherrer, Susanne; Durual, Stéphane

2016-12-01

Osteoflux is a three-dimensional printed calcium phosphate porous structure for oral bone augmentation. It is a mechanically stable scaffold with a well-defined interconnectivity and can be readily shaped to conform to the bone bed's morphology. An animal experiment is reported whose aim was to assess the performance and safety of the scaffold in promoting vertical growth of cortical bone in the mandible. Four three-dimensional blocks (10 mm length, 5 mm width, 5 mm height) were affixed to edentulous segments of the dog's mandible and covered by a collagen membrane. During bone bed preparation, particular attention was paid not to create defects 0.5 mm or more so that the real potential of the three-dimensional block in driving vertical bone growth can be assessed. Histomorphometric analyses were performed after 8 weeks. At 8 weeks, the three-dimensional blocks led to substantial vertical bone growth up to 4.5 mm from the bone bed. Between 0 and 1 mm in height, 44% of the surface was filled with new bone, at 1 to 3 mm it was 20% to 35%, 18% at 3 to 4, and ca. 6% beyond 4 mm. New bone was evenly distributed along in mesio-distal direction and formed a new crest contour in harmony with the natural mandibular shape. After two months of healing, the three-dimensional printed blocks conducted new bone growth above its natural bed, up to 4.5 mm in a canine mandibular model. Furthermore, the new bone was evenly distributed in height and density along the block. These results are very promising and need to be further evaluated by a complete powerful study using the same model. © 2016 Wiley Periodicals, Inc.

Electrospun Microfiber Scaffolds with Anti-Inflammatory Tributanoylated N-Acetyl-d-Glucosamine Promote Cartilage Regeneration

PubMed Central

Kim, Chaekyu; Shores, Lucas; Guo, Qiongyu; Aly, Ahmed; Jeon, Ok Hee; Kim, Do Hun; Bernstein, Nicholas; Bhattacharya, Rahul; Chae, Jemin Jeremy; Yarema, Kevin J.

2016-01-01

Tissue-engineering strategies offer promising tools for repairing cartilage damage; however, these strategies suffer from limitations under pathological conditions. As a model disease for these types of nonideal systems, the inflammatory environment in an osteoarthritic (OA) joint limits the efficacy of engineered therapeutics by disrupting joint homeostasis and reducing its capacity for regeneration. In this work, we investigated a sugar-based drug candidate, a tributanoylated N-acetyl-d-glucosamine analogue, called 3,4,6-O-Bu3GlcNAc, that is known to reduce nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling in osteoarthritis. 3,4,6-O-Bu3GlcNAc not only inhibited NFκB signaling but also exerted chondrogenic and anti-inflammatory effects on chondrocytes isolated from patients with osteoarthritis. 3,4,6-O-Bu3GlcNAc also increased the expression of extracellular matrix proteins and induced cartilage tissue production in three-dimensional in vitro hydrogel culture systems. To translate these chondrogenic and anti-inflammatory properties to tissue regeneration in osteoarthritis, we implanted 3,4,6-O-Bu3GlcNAc-loaded poly(lactic-co-glycolic acid) microfiber scaffolds into rats. The drug-laden scaffolds were biocompatible, and when seeded with human OA chondrocytes, similarly promoted cartilage tissue formation. 3,4,6-O-Bu3GlcNAc combined with the appropriate structural environment could be a promising therapeutic approach for osteoarthritis. PMID:27019285

trans-Bis[4-amino-3,5-bis­(2-pyrid­yl)-4H-1,2,4-triazole-κN 3]diaqua­cobalt(II) bis­(3-carb­oxy-5-nitro­benzoate)

PubMed Central

Wang, Xi; Shao, Chun-Fu; Li, Cheng-Peng

2011-01-01

The title complex, [Co(C12H10N6)2(H2O)2](C8H4NO6)2, is composed of a mononuclear cobalt(II) cation and two 3-carb­oxy-5-nitro­benzoate anions for charge balance. In the cation, the CoII atom is six-coordinated in a distorted octa­hedral geometry. It bonds to two O atoms of two water mol­ecules, and two pairs of N atoms from two 4-amino-3,5-bis­(2-pyrid­yl)-4H-1,2,4-triazole mol­ecules, which behave as bidentate chelating ligands. There are intra­molecular N—H⋯N hydrogen bonds in the cation. In the crystal, there are a number of inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, as well as inter­molecular π–π stacking inter­actions [centroid–centroid distances = 3.657 (2) and 3.847 (2) Å], that link the mol­ecules into two-dimensional networks lying parallel to the ab plane. The presence of C—H⋯O inter­actions leads to the formation of a three-dimensional network. PMID:22058688

Y{sub 2}MoSe{sub 3}O{sub 12} and Y{sub 2}MoTe{sub 3}O{sub 12}: Solid-state synthesis, structure determination, and characterization of two new quaternary mixed metal oxides containing asymmetric coordination environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bang, Seong-eun; Pan, Zhi; Kim, Yeong Hun

Two new quaternary yttrium molybdenum selenium/tellurium oxides, Y{sub 2}MoSe{sub 3}O{sub 12} and Y{sub 2}MoTe{sub 3}O{sub 12} have been prepared by standard solid-state reactions using Y{sub 2}O{sub 3}, MoO{sub 3}, and SeO{sub 2} (or TeO{sub 2}) as reagents. Single-crystal X-ray diffraction was used to determine the crystal structures of the reported materials. Although both of the materials contain second-order Jahn–Teller (SOJT) distortive cations and are stoichiometrically similar, they reveal different structural features: while Y{sub 2}MoSe{sub 3}O{sub 12} shows a three-dimensional framework consisting of YO{sub 8}, MoO{sub 6}, and SeO{sub 3} groups, Y{sub 2}MoTe{sub 3}O{sub 12} exhibits a layered structure composed ofmore » YO{sub 8}, MoO{sub 4}, TeO{sub 3}, and TeO{sub 4} polyhedra. With the Mo{sup 6+} cations in Y{sub 2}MoSe{sub 3}O{sub 12}, a C{sub 3}-type intraoctahedral distortion toward a face is observed, in which the direction of the out-of-center distortion for Mo{sup 6+} is away from the oxide ligand linked to a Se{sup 4+} cation. The Se{sup 4+} and Te{sup 4+} cations in both materials are in asymmetric coordination environment attributed to the lone pairs. Elemental analyses, infrared spectroscopy, thermal analyses, intraoctahedral distortions, and dipole moment calculations for the compounds are also presented. - Graphical abstract: Y{sub 2}MoSe{sub 3}O{sub 12} reveals a three-dimensional framework consisting of YO{sub 8}, MoO{sub 6}, and SeO{sub 3} polyhedra, whereas Y{sub 2}MoTe{sub 3}O{sub 12} exhibits a layered structure composed of YO{sub 8}, MoO{sub 4}, TeO{sub 3}, and TeO{sub 4} groups. - Highlights: • Two new selenite and tellurite (Y{sub 2}MoQ{sub 3}O{sub 12}; Q=Se and Te) are synthesized. • Y{sub 2}MoQ{sub 3}O{sub 12} contain second-order Jahn–Teller distortive cations in asymmetric environments. • The intra-octahedral distortion of the Mo{sup 6+} is influenced by the Se{sup 4+}.« less

Modeling the Transport of the "New-Horizon" Reduced Graphene Oxide-Metal Oxide Nanohybrids in Water-Saturated Porous Media.

PubMed

Wang, Dengjun; Jin, Yan; Park, Chang Min; Heo, Jiyong; Bai, Xue; Aich, Nirupam; Su, Chunming

2018-04-17

Little is known about the fate and transport of the "new-horizon" multifunctional nanohybrids in the environment. Saturated sand-packed column experiments ( n = 66) were therefore performed to investigate the transport and retention of reduced graphene oxide (RGO)-metal oxide (Fe 3 O 4 , TiO 2 , and ZnO) nanohybrids under environmentally relevant conditions (mono- and divalent electrolytes and natural organic matter). Classical colloid science principles (Derjaguin-Landau-Verwey-Overbeek (DLVO) theory and colloid filtration theory (CFT)) and mathematical models based on the one-dimensional convection-dispersion equation were employed to describe and predict the mobility of RGO-Fe 3 O 4 , RGO-TiO 2 , and RGO-ZnO nanohybrids in porous media. Results indicate that the mobility of the three nanohybrids under varying experimental conditions is overall explainable by DLVO theory and CFT. Numerical simulations suggest that the one-site kinetic retention model (OSKRM) considering both time- and depth-dependent retention accurately approximated the breakthrough curves (BTCs) and retention profiles (RPs) of the nanohybrids concurrently; whereas, others (e.g., two-site retention model) failed to capture the BTCs and/or RPs. This is primarily because blocking BTCs and exponential/hyperexponential/uniform RPs occurred, which is within the framework of OSKRM featuring time- (for kinetic Langmuirian blocking) and depth-dependent (for exponential/hyperexponential/uniform) retention kinetics. Employing fitted parameters (maximum solid-phase retention capacity: S max = 0.0406-3.06 cm 3 /g; and first-order attachment rate coefficient: k a = 0.133-20.6 min -1 ) extracted from the OSKRM and environmentally representative physical variables (flow velocity (0.00441-4.41 cm/min), porosity (0.24-0.54), and grain size (210-810 μm)) as initial input conditions, the long-distance transport scenarios (in 500 cm long sand columns) of the three nanohybrids were predicted via forward simulation. Our findings address the existing knowledge gap regarding the impact of physicochemical factors on the transport of the next-generation, multifunctional RGO-metal oxide nanohybrids in the subsurface.

Three-Dimensional Printing of Surgical Clips: An In Vitro Pilot Study and Trial of Efficacy.

PubMed

Canvasser, Noah E; De, Shuvro; Koseoglu, Ersin; Lay, Aaron H; Sorokin, Igor; Fernandez, Raul; Cadeddu, Jeffrey A

2017-09-01

Three-dimensional (3D) printing applications have increased over the past decade. Our objective was to test rapid prototyping of a 3D printed surgical clip for intraoperative use. Our prototype was modeled after the 10 mm Weck ® Hem-o-lok ® polymer clip (Teleflex, Inc., Wayne, PA). A 3D computer-aided design model of the Hem-o-lok clip was reverse engineered using commercial microscopy and printing was done using an Objet Connex500 multijetting system (Stratasys, Eden Prairie, MN). The initial polymer was Objet VeroWhitePlus RGD835; the addition of Objet TangoBlackPlus FLX980 during the design process improved hinge flexibility. The 3D printed clips were then pressure tested on rubber Penrose tubing and compared in vitro versus commercial Hem-o-lok clips. Initial 3D printed clips were not functional as they split at the hinge upon closure of the clip jaws. Design changes were made to add Objet TangoBlackPlus FLX980 at the hinge to improve flexibility. Additional modifications were made to allow for clips to be compatible with the Hem-o-lok endoscopic clip applier. A total of 50 clips were tested. Fracture rate for the printed clips using a clip applier was 54% (n = 27), whereas none of the commercial Hem-o-lok clips broke upon closure. Of the 23 printed clips that closed, mean leak was at 20.7 κPa (range 4.8-42.7). In contrast, none of the commercial clips leaked, and fill continued until Penrose rupture at mean 46.2 κPa (44.8-47.6). This pilot study demonstrates feasibility of 3D printing functional surgical clips. However, the performance of our first generation clips is poor compared with commercial grade product. Refinement in printers and materials available may allow for customization of such printed surgical instruments that could be economically competitive to purchasing and stocking product.

Reduced-Order Models Based on POD-Tpwl for Compositional Subsurface Flow Simulation

NASA Astrophysics Data System (ADS)

Durlofsky, L. J.; He, J.; Jin, L. Z.

2014-12-01

A reduced-order modeling procedure applicable for compositional subsurface flow simulation will be described and applied. The technique combines trajectory piecewise linearization (TPWL) and proper orthogonal decomposition (POD) to provide highly efficient surrogate models. The method is based on a molar formulation (which uses pressure and overall component mole fractions as the primary variables) and is applicable for two-phase, multicomponent systems. The POD-TPWL procedure expresses new solutions in terms of linearizations around solution states generated and saved during previously simulated 'training' runs. High-dimensional states are projected into a low-dimensional subspace using POD. Thus, at each time step, only a low-dimensional linear system needs to be solved. Results will be presented for heterogeneous three-dimensional simulation models involving CO2 injection. Both enhanced oil recovery and carbon storage applications (with horizontal CO2 injectors) will be considered. Reasonably close agreement between full-order reference solutions and compositional POD-TPWL simulations will be demonstrated for 'test' runs in which the well controls differ from those used for training. Construction of the POD-TPWL model requires preprocessing overhead computations equivalent to about 3-4 full-order runs. Runtime speedups using POD-TPWL are, however, very significant - typically O(100-1000). The use of POD-TPWL for well control optimization will also be illustrated. For this application, some amount of retraining during the course of the optimization is required, which leads to smaller, but still significant, speedup factors.

Comparisons of plutonium, thorium, and cerium tellurite sulfates.

PubMed

Lin, Jian; Cross, Justin N; Diwu, Juan; Meredith, Nathan A; Albrecht-Schmitt, Thomas E

2013-04-15

The hydrothermal reaction of PuCl3 or CeCl3 with TeO2 in the presence of sulfuric acid under the comparable conditions results in the crystallization of Pu(TeO3)(SO4) or Ce2(Te2O5)(SO4)2, respectively. Pu(TeO3)(SO4) and its isotypic compound Th(TeO3)(SO4) are characterized by a neutral layer structure with no interlamellar charge-balancing ions. However, Ce2(Te2O5)(SO4)2 possesses a completely different dense three-dimensional framework. Bond valence calculation and UV-vis-NIR spectra indicate that the Ce compound is trivalent whereas the Pu and Th compounds are tetravalent leading to the formation of significantly different compounds. Pu(TeO3)(SO4), Th(TeO3)(SO4), and Ce2(Te2O5)(SO4)2 represent the first plutonium/thorium/cerium tellurite sulfate compounds. Our study strongly suggests that the chemistries of Pu and Ce are not the same, and this is another example of the failure of Ce as a surrogate.

Three-dimensional analytic model of the magnetic field for the Chalk River Superconducting Cyclotron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davies, W.G.; Lee-Whiting, G.E.; Douglas, S.R.

1994-07-01

A three-dimensional analytic model of the magnetic field for the TASCC cyclotron that satisfies Maxwell`s equations exactly has been constructed for use with the new differential-algebra orbit-dynamics code. The model includes: (1) the superconducting coils; (2) the saturated iron poles; (3) the partially saturated yoke; (4) the saturated-iron trim rods. Lines of dipole density along the edges of the hills account for the non-uniformities and edge effects and along with three yoke constants constitute the only free parameters.

Low-temperature specific heat of the quasi-two-dimensional charge-density wave compound KMo6O17

NASA Astrophysics Data System (ADS)

Wang, Junfeng; Xiong, Rui; Yin, Di; Li, Changzhen; Tang, Zheng; Wang, Ququan; Shi, Jing; Wang, Yue; Wen, Haihu

2006-05-01

Low temperature specific heat (Cp) of quasi-two-dimensional charge-density wave (CDW) compound KMo6O17 has been studied by a relaxation method from 2to48K under zero and 12T magnetic fields. The results show that no specific heat anomaly is found at 16K under both zero and 12T magnetic fields, although an anomaly is clearly observed in the resistivity and magnetoresistance measurements. From the data between 2 and 4K , the density of states at Fermi level is estimated as 0.2eV-1permolecule and the Debye temperature is extracted to be 418K . A bump appearing in Cp/T3 is found between 4 and 48K centered around 12.5-15K , indicating that the phason excitations contribute to the total specific heat similarly as in quasi-one-dimensional CDW conductors. Using a modified Debye model, a pinning frequency of 0.73THz for KMo6O17 is estimated from the phason contribution.

Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion.

PubMed

Harvey, Miguel Angel; Suarez, Sebastián; Zolotarev, Pavel N; Proserpio, Davide M; Baggio, Ricardo

2018-03-01

A nickel(II) coordination complex, bis[2,6-bis(1H-benzimidazol-2-yl-κN 3 )pyridine-κN]nickel(II) sulfate, [Ni(C 19 H 13 N 5 ) 2 ]SO 4 or [Ni(H 2 L) 2 ]SO 4 , having four peripheral tetrahedrally oriented N-H donor units, combines with sulfate bridges to create hydrogen-bonded structures of varied dimensionality. The three crystal structures reported herein in the space groups P2 1 2 1 2 1 , I-4 and Pccn are defined solely by strong charge-assisted N-H...O hydrogen bonds and contain disordered guests (water and dimethylformamide) that vary in size, shape and degree of hydrophilicity. Two of the compounds are channelled solids with three-dimensional structures, while the third is one-dimensional in nature. In spite of their differences, all three present a striking resemblance to the previously reported anhydrous relative [Guo et al. (2011). Chin. J. Inorg. Chem. 27, 1517-1520], which is considered as the reference framework from which all three title compounds are derived. The hydrogen-bonded frameworks are described and compared using crystallographic and topological approaches.

Li0.5Al0.5Mg2(MoO4)3

PubMed Central

Ennajeh, Ines; Zid, Mohamed Faouzi; Driss, Ahmed

2013-01-01

The title compound, lithium/aluminium dimagnesium tetra­kis­[orthomolybdate(VI)], was prepared by a solid-state reaction route. The crystal structure is built up from MgO6 octa­hedra and MoO4 tetra­hedra sharing corners and edges, forming two types of chains running along [100]. These chains are linked into layers parallel to (010) and finally linked by MoO4 tetra­hedra into a three-dimensional framework structure with channels parallel to [001] in which lithium and aluminium cations equally occupy the same position within a distorted trigonal–bipyramidal coordination environment. The title structure is isotypic with LiMgIn(MoO4)3, with the In site becoming an Mg site and the fully occupied Li site a statistically occupied Li/Al site in the title structure. PMID:24426975

Synthesis and crystal structure of a new 2,6-dimethyl piperazine-1,4-diium perchlorate monohydrate: [C{sub 6}H{sub 16}N{sub 2}](ClO{sub 4}){sub 2} · H{sub 2}O

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mleh, C. Ben; Roisnel, T.; Marouani, H., E-mail: houda.marouani@fsb.rnu.tn

2017-03-15

A proton transfer compound 2,6-dimethyl piperazine-1,4-diium perchlorate monohydrate was synthesized by slow evaporation at room temperature using 2,6-dimethyl piperazine as template. The asymmetric unit contains one organic dication, two crystal graphically independent perchlorate anions and one water molecule. Each organic entities is engaged in a large number of bifurcated and non-bifurcated N–H···O (O) and C–H···O hydrogen bonds with different species and enhanced the three dimensional supramolecular network. In addition, the diprotonated piperazine ring adopts a chair conformation with the methyl groups occupying equatorial positions.

A sodium gallophosphate with an original tunnel structure: NaGa 2(OH)(PO 4) 2

NASA Astrophysics Data System (ADS)

Guesdon, A.; Monnin, Y.; Raveau, B.

2003-05-01

A new sodium gallophosphate, NaGa 2(OH)(PO 4) 2, has been obtained by hydrothermal synthesis under autogeneous pressure at 473 K. It crystallizes in the P2 1/ n space group with the cell parameters a=8.9675(8) Å, b=8.9732(5) Å, c=9.2855(7) Å, β=114.812(6)°, V=678.2 Å 3 ( Z=4). In its original three-dimensional framework, monophosphate groups share their apices with [Ga 4O 16(OH) 2] tetrameric units, which are built from two GaO 5(OH) octahedra and two GaO 4(OH) trigonal bipyramids. The sodium cations are located in tunnels running along a, whereas the tunnels running along b are empty.

Hydrothermal Syntheses and Structures of Three-Dimensional Oxo-fluorovanadium Phosphates: [H 2N(C 2H 4) 2NH 2] 0.5[(VO) 4V(HPO 4) 2(PO 4) 2F 2(H 2O) 4] · 2H 2O and K 2[(VO) 3(PO 4) 2F 2(H 2O)] · H 2O

NASA Astrophysics Data System (ADS)

Bonavia, Grant; Haushalter, R. C.; Zubieta, Jon

1996-11-01

The hydrothermal reactions of FPO3H2with vanadium oxides result in the incorporation of fluoride into V-P-O frameworks as a consequence of metal-mediated hydrolysis of the fluorophosphoric acid to produce F-and PO3-4. By exploiting this convenient source of F-, two 3-dimensional oxo-fluorovanadium phosphate phases were isolated, [H2N(C2H4)2NH2]0.5[(VO)4V(HOP4)2(PO4)2F2(H2O)4) · 2H2O (1 · 2H2O) and K2[(VO)3(PO4)2F2(H2O)] · H2O (2 · H2O). Both anionic frameworks contain (VIVO)-F--phosphate layers, with confacial bioctahedral {(VIVO)2FO6} units as the fundamental motif. In the case of 1, the layers are linked through {VIIIO6} octahedra, while for 2 the interlayer connectivity is provided by edge-sharing {(VIVO)2F2O6} units. Crystal data are 1 · 2H2O, CH10FN0.5O13P2V2.5, monoclinicC2/m,a= 18.425(4) Å,c= 8.954(2) Å, β = 93.69(2)0,V= 1221.1(4) Å3,Z= 4,Dcalc= 2.423 g cm-3; 2 · H2O, H4F2K2O13P2V3, triclinicPoverline1,a= 7.298(1) Å,b= 8.929(2) Å,c = 10.090(2) Å, α = 104.50(2)0, β = 100.39(2)0, δ = 92.13(2)0,V= 623.8(3) Å3,Z= 2,Dcalc= 2.891 g cm-3.

Effect of the quartic gradient terms on the critical exponents of the Wilson-Fisher fixed point in O(N) models

NASA Astrophysics Data System (ADS)

Péli, Zoltán; Nagy, Sándor; Sailer, Kornel

2018-02-01

The effect of the O(partial4) terms of the gradient expansion on the anomalous dimension η and the correlation length's critical exponent ν of the Wilson-Fisher fixed point has been determined for the Euclidean 3-dimensional O( N) models with N≥ 2 . Wetterich's effective average action renormalization group method is used with field-independent derivative couplings and Litim's optimized regulator. It is shown that the critical theory is well approximated by the effective average action preserving O( N) symmetry with an accuracy of O(η).

LiCo2As3O10: une nouvelle structure à tunnels inter­connectés

PubMed Central

Ben Smida, Youssef; Guesmi, Abderrahmen; Driss, Ahmed

2013-01-01

The title compound, lithium dicobalt(II) triarsenate, LiCo2As3O10, was synthesized by a solid-state reaction. The As atoms and four out of seven O atoms lie on special positions, all with site symmetry m. The Li atoms are disordered over two independent special (site symmetry -1) and general positions with occupancies of 0.54 (7) and 0.23 (4), respectively. The structure model is supported by bond-valence-sum (BVS) and charge-distribution (CHARDI) methods. The structure can be described as a three-dimensional framework constructed from bi-octahedral Co2O10 dimers edge-connected to As3O10 groups. It delimits two sets of tunnels, running parallel to the a and b axes, the latter being the larger. The Li+ ions are located within the inter­sections of the tunnels. The possible motion of the alkali cations has been investigated by means of the BVS model. This simulation shows that the Li+ motion appears to be easier mainly along the b-axis direction and that this material may possess inter­esting conduction properties. PMID:23794970

Development of an Aeroelastic Analysis Including a Viscous Flow Model

NASA Technical Reports Server (NTRS)

Keith, Theo G., Jr.; Bakhle, Milind A.

2001-01-01

Under this grant, Version 4 of the three-dimensional Navier-Stokes aeroelastic code (TURBO-AE) has been developed and verified. The TURBO-AE Version 4 aeroelastic code allows flutter calculations for a fan, compressor, or turbine blade row. This code models a vibrating three-dimensional bladed disk configuration and the associated unsteady flow (including shocks, and viscous effects) to calculate the aeroelastic instability using a work-per-cycle approach. Phase-lagged (time-shift) periodic boundary conditions are used to model the phase lag between adjacent vibrating blades. The direct-store approach is used for this purpose to reduce the computational domain to a single interblade passage. A disk storage option, implemented using direct access files, is available to reduce the large memory requirements of the direct-store approach. Other researchers have implemented 3D inlet/exit boundary conditions based on eigen-analysis. Appendix A: Aeroelastic calculations based on three-dimensional euler analysis. Appendix B: Unsteady aerodynamic modeling of blade vibration using the turbo-V3.1 code.

Multidimensional Co3O4 nano sponge for the highly sensitive SERS applications

NASA Astrophysics Data System (ADS)

Zhao, Miao-miao; Liu, Wen-yao; Du, Jian-gong; Guo, Xu-dong; Wang, Lei; Xia, Mei-jing; Tang, Jun

2017-01-01

In this work, surface enhanced Raman spectroscopy (SERS) substrates with Ag nanoparticles (NPs) decorated Co3O4 nanowires (NWs) grafted on the three-dimensional (3D) network architecture of Ni foam (denoted as Ag-NP@Co3O4-NW/Ni-foam) arrays are manufactured. In the experiment, the hierarchical Ag-NP@Co3O4-NW/Ni-foam arrays exhibit strong SERS activity due to the higher density of the "hot spots" created from the large quantities of neighboring Ag NPs. Using this hierarchical 3D SERS substrates, the crystal violet (a banned drug of aquaculture) with concentration down to 10-14 mol/L can be detected, which shows potential application in SERS-based rapid trace-level detection of harmful food additives.

A neodymium(III)-ammonium complex involving oxalate and carbonate ligands: (NH4)2[Nd2(C2O4)3(CO3)(H2O)].H2O.

PubMed

Trombe, Jean-Christian; Galy, Jean; Enjalbert, Renée

2002-10-01

The title compound, diammonium aqua-mu-carbonato-tri-mu-oxalato-dineodymium(III) hydrate, (NH(4))(2)[Nd(2)(CO(3))(C(2)O(4))(3)(H(2)O)].H(2)O, involving the two ligands oxalate and carbonate, has been prepared hydrothermally as single crystals. The Nd atoms form a tetranuclear unit across the inversion centre at (1/2, 1/2, 1/2). Starting from this tetranuclear unit, the oxalate ligands serve to develop a three-dimensional network. The carbonate group acts as a bis-chelating ligand to two Nd atoms, and is monodentate to a third Nd atom. The oxalate groups are all bis-chelating. The two independent Nd atoms are ninefold coordinated and the coordination polyhedron of these atoms is a distorted monocapped antiprism.

Solvothermal synthesis of Bi2O3/BiVO4 heterojunction with enhanced visible-light photocatalytic performances

NASA Astrophysics Data System (ADS)

Ying, Wu; Jing, Wang; Yunfang, Huang; Yuelin, Wei; Zhixian, Sun; Xuanqing, Zheng; Chengkun, Zhang; Ningling, Zhou; Leqing, Fan; Jihuai, Wu

2016-08-01

Novel, three-dimensional, flower-like Bi2O3/BiVO4 heterojunction photocatalysts have been prepared by the combination of homogeneous precipitation and two-step solvothermal method followed by thermal solution of NaOH etching process. The as-obtained samples were fully characterized by X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis, Brunauer-Emmett-Teller surface area, and UV—vis diffuse-reflectance spectroscopy in detail. The crystallinity, microstructure, specific surface area, optical property and photocatalytic activity of samples greatly changed depending on solvothermal reaction time. The photocatalytic activities of samples were evaluated on the degradation of methyl orange (MO) under visible-light irradiation. The Bi2O3/BiVO4 exhibited much higher photocatalytic activities than pure BiVO4 and conventional TiO2 (P25). The result revealed that the three-dimensional heterojunction played a critical role in the separation of the electron and hole pairs and enhancement of the interfacial charge transfer efficiency, which was responsible for the enhanced photocatalytic activity. Project supported by the National Natural Science Foundation of China (Nos. 61306077, 21301060), the Fundamental Research Funds for the Central Universities (Nos. JB-ZR1109, JB-ZR1212), the National Science Foundation of Quanzhou City (No. 2014Z108), the Promotion Program for Young and Middle-aged Teachers in Science and Technology Research of Huaqiao University (No. ZQN-PY207), Discipline Innovation Team Project of Huaqiao University (No. 201320), and the Instrumental Analysis Center Huaqiao University.

Real-time spectro-ellipsometric approach to distinguish between two-dimensional Ge layer growth and Ge dot formation on SiO2 substrates

NASA Astrophysics Data System (ADS)

Akazawa, Housei

2018-04-01

Morphological evolution of Ge layers on SiO2 substrates grown by photo-excited chemical vapor deposition from GeH4 was monitored in real time by recording (Ψ, Δ) angles of spectroscopic ellipsometry and ex-situ analyzed by atomic force microscopy (AFM). Distinct Ψ-Δ trajectory shapes were demonstrated to discriminate the two-dimensional (2D) and three-dimensional (3D) growth modes. While the trajectory of 2D growth is characterized by a one-turn spiral, that of 3D growth consisted of three sections corresponding to initial wetting of the SiO2 surface, creation of nucleation centers, and dot growth. The critical point where the system turns into 2D or 3D growth can be in situ identified in terms of the directions of the Ψ-Δ trajectories. AFM images revealed characteristic changes in the microstructure, including self-assembling dots and dots merging with one another. While the root-mean-square surface roughness increased linearly against film thickness, the maximum peak-to-valley height deviated once from linear dependence and later returned back to it, which reflected coarsening of dots and embedding of valleys between dots.

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

DOE PAGES

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.; ...

2014-03-27

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

Effects of engine emissions from high-speed civil transport aircraft: A two-dimensional modeling study, part 1

NASA Technical Reports Server (NTRS)

Ko, Malcolm K. W.; Weisenstein, Debra K.; Sze, Nein Dak; Rodriguez, Jose M.; Heisey, Curtis

1991-01-01

The AER two-dimensional chemistry-transport model is used to study the effect on stratospheric ozone (O3) from operations of supersonic and subsonic aircraft. The study is based on six emission scenarios provided to AER. The study showed that: (1) the O3 response is dominated by the portion of the emitted nitrogen compounds that is entrained in the stratosphere; (2) the entrainment is a sensitive function of the altitude at which the material is injected; (3) the O3 removal efficiency of the emitted material depends on the concentrations of trace gases in the background atmosphere; and (4) evaluation of the impact of fleet operations in the future atmosphere must take into account the expected changes in trace gas concentrations from other activities. Areas for model improvements in future studies are also discussed.

The benchmark halo giant HD 122563: CNO abundances revisited with three-dimensional hydrodynamic model stellar atmospheres

NASA Astrophysics Data System (ADS)

Collet, R.; Nordlund, Å.; Asplund, M.; Hayek, W.; Trampedach, R.

2018-04-01

We present an abundance analysis of the low-metallicity benchmark red giant star HD 122563 based on realistic, state-of-the-art, high-resolution, three-dimensional (3D) model stellar atmospheres including non-grey radiative transfer through opacity binning with 4, 12, and 48 bins. The 48-bin 3D simulation reaches temperatures lower by ˜300-500 K than the corresponding 1D model in the upper atmosphere. Small variations in the opacity binning, adopted line opacities, or chemical mixture can cool the photospheric layers by a further ˜100-300 K and alter the effective temperature by ˜100 K. A 3D local thermodynamic equilibrium (LTE) spectroscopic analysis of Fe I and Fe II lines gives discrepant results in terms of derived Fe abundance, which we ascribe to non-LTE effects and systematic errors on the stellar parameters. We also determine C, N, and O abundances by simultaneously fitting CH, OH, NH, and CN molecular bands and lines in the ultraviolet, visible, and infrared. We find a small positive 3D-1D abundance correction for carbon (+0.03 dex) and negative ones for nitrogen (-0.07 dex) and oxygen (-0.34 dex). From the analysis of the [O I] line at 6300.3 Å, we derive a significantly higher oxygen abundance than from molecular lines (+0.46 dex in 3D and +0.15 dex in 1D). We rule out important OH photodissociation effects as possible explanation for the discrepancy and note that lowering the surface gravity would reduce the oxygen abundance difference between molecular and atomic indicators.

Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure

PubMed Central

Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo

2014-01-01

The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N—H⋯O hydrogen bonds together with π–π stacking of the benzene rings [centroid–centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure. PMID:25484753

Solvent-free synthesis of new metal phosphites with double-layered, pillared-layered, and framework structures

NASA Astrophysics Data System (ADS)

Liu, Lin; Zhang, Wei; Shi, Zhonghua; Chen, Yaoqiang; Lin, Zhien

2014-12-01

Three new metal phosphites, formulated as (H3O)2·Mn2(HPO3)3 (1), Co(bpy) (H2O) (HPO3) (2), and H2tmpda·Zn3(HPO3)4 (3), have been synthesized under solvent-free conditions, where bpy = 4,4‧-bipyridine, and tmpda = N,N,N‧,N‧-tetramethyl-1,3-propanediamine. Compound 1 has a double-layered structure with a thickness of 5.68 Å. Compound 2 has an inorganic-organic hybrid framework with cobalt phosphite layers pillared by bpy ligands. Compound 3 has a three-dimensional open-framework structure containing 8-ring channels. The temperature dependence of the magnetic susceptibility of compounds 1 and 2 were also investigated.

Dynamics of an HIV-1 infection model with cell mediated immunity

NASA Astrophysics Data System (ADS)

Yu, Pei; Huang, Jianing; Jiang, Jiao

2014-10-01

In this paper, we study the dynamics of an improved mathematical model on HIV-1 virus with cell mediated immunity. This new 5-dimensional model is based on the combination of a basic 3-dimensional HIV-1 model and a 4-dimensional immunity response model, which more realistically describes dynamics between the uninfected cells, infected cells, virus, the CTL response cells and CTL effector cells. Our 5-dimensional model may be reduced to the 4-dimensional model by applying a quasi-steady state assumption on the variable of virus. However, it is shown in this paper that virus is necessary to be involved in the modeling, and that a quasi-steady state assumption should be applied carefully, which may miss some important dynamical behavior of the system. Detailed bifurcation analysis is given to show that the system has three equilibrium solutions, namely the infection-free equilibrium, the infectious equilibrium without CTL, and the infectious equilibrium with CTL, and a series of bifurcations including two transcritical bifurcations and one or two possible Hopf bifurcations occur from these three equilibria as the basic reproduction number is varied. The mathematical methods applied in this paper include characteristic equations, Routh-Hurwitz condition, fluctuation lemma, Lyapunov function and computation of normal forms. Numerical simulation is also presented to demonstrate the applicability of the theoretical predictions.

Comparison of Optimum Interpolation and Cressman Analyses

NASA Technical Reports Server (NTRS)

Baker, W. E.; Bloom, S. C.; Nestler, M. S.

1984-01-01

The objective of this investigation is to develop a state-of-the-art optimum interpolation (O/I) objective analysis procedure for use in numerical weather prediction studies. A three-dimensional multivariate O/I analysis scheme has been developed. Some characteristics of the GLAS O/I compared with those of the NMC and ECMWF systems are summarized. Some recent enhancements of the GLAS scheme include a univariate analysis of water vapor mixing ratio, a geographically dependent model prediction error correlation function and a multivariate oceanic surface analysis.

Comparison of Optimum Interpolation and Cressman Analyses

NASA Technical Reports Server (NTRS)

Baker, W. E.; Bloom, S. C.; Nestler, M. S.

1985-01-01

The development of a state of the art optimum interpolation (O/I) objective analysis procedure for use in numerical weather prediction studies was investigated. A three dimensional multivariate O/I analysis scheme was developed. Some characteristics of the GLAS O/I compared with those of the NMC and ECMWF systems are summarized. Some recent enhancements of the GLAS scheme include a univariate analysis of water vapor mixing ratio, a geographically dependent model prediction error correlation function and a multivariate oceanic surface analysis.

Potassium (2,2'-bipyridine-κN,N')bis-(carbonato-κO,O')cobaltate(III) dihydrate.

PubMed

Wang, Jian-Fei; Lin, Jian-Li

2010-09-30

In the title compound, K[Co(CO(3))(2)(C(10)H(8)N(2))]·2H(2)O, the Co(III) atom is coordinated by two bipyridine N atoms and four O atoms from two bidentate chelating carbonate anions, and thus adopts a distorted octa-hedral N(2)O(4) environment. The [Co(bipy)(CO(3))(2)](-) (bipy is 2,2'-bipyridine) -units are stacked along [100] via π-π stacking inter-actions, with inter-planar distances between the bipyridine rings of 3.36 (4) and 3.44 (6) Å, forming chains. Classical O-H⋯O hydrogen-bonding inter-actions link the chains, forming channels along (100) in which the K(+) ions reside and leading to a three-dimensional supra-molecular architecture.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ben Smida, Youssef; Marzouki, Riadh; Georges, Samuel

A new sodium cobalt (II) arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} has been synthesized by a solid-state reaction and its crystal structure determined from single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group C2/m, with a=10.7098(9) Å, b=14.7837(9) Å, c=6.6845(7) Å, and β=105.545(9)°. The structure is described as a three-dimensional framework built up of corner-edge sharing CoO{sub 6}, CoO{sub 4} and AsO{sub 4} polyhedra, with interconnecting channels along [100] in which the Na{sup +} cations are located. The densest ceramics with relative density of 94% was obtained by ball milling and optimization of sintering temperature, andmore » its microstructure characterized by scanning electron microscopy. The electrical properties of the ceramics were studied over a temperature interval from 280 °C to 560 °C using the complex impedance spectroscopy over the range of 13 MHz–5 Hz. The ionic bulk conductivity value of the sample at 360 °C is 2.51 10{sup −5} S cm{sup −1} and the measured activation energy is Ea=1 eV. The sodium migration pathways in the crystal structure were investigated computationally using the bond valence site energy (BVSE) model and classical molecular dynamics (MD) simulations. - Graphical abstract: Correlation between crystal structure, microstructure and ionic conductivity . Display Omitted - Highlights: • A new arsenate Na{sub 4}Co{sub 7}(AsO{sub 4}){sub 6} was prepared by solid state reaction. • Its crystal structure was determined by powder X-ray diffraction. • Na{sup +} ionic conductivity was probed by complex impedance spectroscopy. • Na{sup +} conduction pathways were modeled by bond-valence method and molecular dynamics.« less

Revisiting the Al/Al₂O₃ interface: coherent interfaces and misfit accommodation.

PubMed

Pilania, Ghanshyam; Thijsse, Barend J; Hoagland, Richard G; Lazić, Ivan; Valone, Steven M; Liu, Xiang-Yang

2014-03-27

We study the coherent and semi-coherent Al/α-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. Our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al2O3 composite heterostructures.

Crystal structure and magnetic properties of two isomeric three-dimensional pyromellitate-containing cobalt(II) complexes.

PubMed

Fabelo, Oscar; Pasán, Jorge; Cañadillas-Delgado, Laura; Delgado, Fernando S; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina

2008-09-15

The hydrothermal preparation, crystal structure determination, and magnetic study of two isomers made up of 1,2,4,5-benzenetetracarboxylate and high-spin Co(II) ions of formula [Co2(bta)(H2O)4]n x 2n H2O (1 and 2; H4bta = 1,2,4,5-benzenetetracarboxylic acid) are reported. 1 and 2 are three-dimensional compounds whose structures can be described as (4,4) rectangular layers of trans-diaquacobalt(II) units with the bta(4-) anion acting as tetrakis-monodentate ligand through the four carboxylate groups, which are further connected through other trans-[Co(H2O)2](2+) (1) and planar [Co(H2O)4](2+) (2) entities, with the bridging units being a carboxylate group in either the anti-syn (1) or syn-syn (2) conformations and a water molecule (2). The study of the magnetic properties of 1 and 2 in the temperature range 1.9-300 K shows the occurrence of weak antiferromagnetic interactions between the high-spin Co(II) ions, with the strong decrease of chi(M)T upon cooling being mainly due to the depopulation of the higher energy Kramers doublets of the six-coordinated Co(II) ions. The computed values of the exchange coupling between the Co(II) ions across anti-syn carboxylate (1) and syn-syn carboxylate/water (2) bridges are J = -0.060 (1) and -1.90 (2) cm(-1) (with the Hamiltonian being defined as H = -Jsigma(i,j)S(i) x S(j)). These values follow the different conformations of the carboxylate bridge in 1 (anti-syn) and 2 (syn-syn) with the occurrence of a double bridge in 2 (water/carboxylate).

Three-dimensional viscous design methodology for advanced technology aircraft supersonic inlet systems

NASA Technical Reports Server (NTRS)

Anderson, B. H.

1983-01-01

A broad program to develop advanced, reliable, and user oriented three-dimensional viscous design techniques for supersonic inlet systems, and encourage their transfer into the general user community is discussed. Features of the program include: (1) develop effective methods of computing three-dimensional flows within a zonal modeling methodology; (2) ensure reasonable agreement between said analysis and selective sets of benchmark validation data; (3) develop user orientation into said analysis; and (4) explore and develop advanced numerical methodology.

Freestanding eggshell membrane-based electrodes for high-performance supercapacitors and oxygen evolution reaction

NASA Astrophysics Data System (ADS)

Geng, Jing; Wu, Hao; Al-Enizi, Abdullah M.; Elzatahry, Ahmed A.; Zheng, Gengfeng

2015-08-01

A type of freestanding, light-weight eggshell membrane-based electrode is demonstrated for supercapacitors and for oxygen evolution reaction (OER) catalysis. As a widely available daily waste, eggshell membranes have unique porous three-dimensional grid-like fibrous structures with relatively high surface area and abundant macropores, allowing for effective conjugation of carbon nanotubes and growth of NiCo2O4 nanowire arrays, an effective supercapacitor material and OER catalyst. The three-dimensional fibrous eggshell membrane frameworks with carbon nanotubes offer efficient pathways for charge transport, and the macropores between adjacent fibers are fully accessible for electrolytes and bubble evolution. As a supercapacitor, the eggshell membrane/carbon nanotube/NiCo2O4 electrode shows high specific capacitances at current densities from 1 to 20 A g-1, with excellent capacitance retention (>90%) at 10 A g-1 for over 10 000 cycles. When employed as an OER catalyst, this eggshell membrane-based electrode exhibits an OER onset potential of 1.53 V vs. the reversible hydrogen electrode (RHE), and a stable catalytic current density of 20 mA cm-2 at 1.65 V vs. the RHE.A type of freestanding, light-weight eggshell membrane-based electrode is demonstrated for supercapacitors and for oxygen evolution reaction (OER) catalysis. As a widely available daily waste, eggshell membranes have unique porous three-dimensional grid-like fibrous structures with relatively high surface area and abundant macropores, allowing for effective conjugation of carbon nanotubes and growth of NiCo2O4 nanowire arrays, an effective supercapacitor material and OER catalyst. The three-dimensional fibrous eggshell membrane frameworks with carbon nanotubes offer efficient pathways for charge transport, and the macropores between adjacent fibers are fully accessible for electrolytes and bubble evolution. As a supercapacitor, the eggshell membrane/carbon nanotube/NiCo2O4 electrode shows high specific capacitances at current densities from 1 to 20 A g-1, with excellent capacitance retention (>90%) at 10 A g-1 for over 10 000 cycles. When employed as an OER catalyst, this eggshell membrane-based electrode exhibits an OER onset potential of 1.53 V vs. the reversible hydrogen electrode (RHE), and a stable catalytic current density of 20 mA cm-2 at 1.65 V vs. the RHE. Electronic supplementary information (ESI) available: Supporting figures, with additional SEM images, EDS spectra, N2 sorption isotherms, charge-discharge curves, cycling performance, Ragone plot, Nyquist plots and linear scan voltammogram plots. See DOI: 10.1039/c5nr04603c

Syntheses, structures, and magnetic properties of three new MnII-[MoIII(CN)7]4- molecular magnets.

PubMed

Wei, Xiao-Qin; Pi, Qian; Shen, Fu-Xing; Shao, Dong; Wei, Hai-Yan; Wang, Xin-Yi

2018-05-22

By reaction of K4[MoIII(CN)7]·2H2O, Mn(ClO4)2·6H2O and bidentate chelating ligands, three new cyano-bridged compounds, namely Mn2(3-pypz)(H2O)(CH3CN)[Mo(CN)7] (1), Mn2(1-pypz)(H2O)(CH3CN)[Mo(CN)7] (2) and Mn2(pyim)(H2O)(CH3CN)[Mo(CN)7] (3) (3-pypz = 2-(1H-pyrazol-3-yl)pyridine, 1-pypz = 2-(1H-pyrazol-1-yl)pyridine, pyim = 2-(1H-imidazol-2-yl)pyridine), have been synthesized and characterized structurally and magnetically. Single crystal X-ray analyses revealed that although the chelating ligands are different, compounds 1 to 3 are isomorphous and crystallize in the same monoclinic space group C2/m. Connected by the bridging cyano groups, one crystallographically unique [Mo(CN)7]4- unit and three crystallographically unique MnII ions of different coordination environments form similar three-dimensional frameworks, which have a four-nodal 3,4,4,7-connecting topological net with a vertex symbol of {43}{44·62}2{410·611}. Magnetic measurements revealed that compounds 1-3 display long-range magnetic ordering with critical temperatures of 64, 66 and 62 K, respectively. These compounds are rare examples of a small number of chelating co-ligand coordinated [Mo(CN)7]4--based magnetic materials. Specifically, the bidentate chelating ligands were successfully introduced into the heptacyanomolybdate system for the first time.

Oxygen and nitrogen plasma etching of three-dimensional hydroxyapatite/chitosan scaffolds fabricated by additive manufacturing

NASA Astrophysics Data System (ADS)

Myung, Sung-Woon; Kim, Byung-Hoon

2016-01-01

Three-dimensional (3D) chitosan and hydroxyapatite (HAp)/chitosan (CH) scaffolds were fabricated by additive manufacturing, then their surfaces were etched with oxygen (O2) and nitrogen (N2) plasma. O2 and N2 plasma etching was performed to increase surface properties such as hydrophilicity, roughness, and surface chemistry on the scaffolds. After etching, hydroxyapatite was exposed on the surface of 3D HAp/CH scaffolds. The surface morphology and chemical properties were characterized by contact angle measurement, scanning electron microscopy, X-ray diffraction, and attenuated total reflection Fourier infrared spectroscopy. The cell viability of 3D chitosan scaffolds was examined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The differentiation of preosteoblast cells was evaluated by alkaline phosphatase assay. The cell viability was improved by O2 and N2 plasma etching of 3D chitosan scaffolds. The present fabrication process for 3D scaffolds might be applied to a potential tool for preparing biocompatible scaffolds.

Three-dimensional nano-heterojunction networks: a highly performing structure for fast visible-blind UV photodetectors.

PubMed

Nasiri, Noushin; Bo, Renheng; Fu, Lan; Tricoli, Antonio

2017-02-02

Visible-blind ultraviolet photodetectors are a promising emerging technology for the development of wide bandgap optoelectronic devices with greatly reduced power consumption and size requirements. A standing challenge is to improve the slow response time of these nanostructured devices. Here, we present a three-dimensional nanoscale heterojunction architecture for fast-responsive visible-blind UV photodetectors. The device layout consists of p-type NiO clusters densely packed on the surface of an ultraporous network of electron-depleted n-type ZnO nanoparticles. This 3D structure can detect very low UV light densities while operating with a near-zero power consumption of ca. 4 × 10 -11 watts and a low bias of 0.2 mV. Most notably, heterojunction formation decreases the device rise and decay times by 26 and 20 times, respectively. These drastic enhancements in photoresponse dynamics are attributed to the stronger surface band bending and improved electron-hole separation of the nanoscale NiO/ZnO interface. These findings demonstrate a superior structural design and a simple, low-cost CMOS-compatible process for the engineering of high-performance wearable photodetectors.

Verification and transfer of thermal pollution model. Volume 4: User's manual for three-dimensional rigid-lid model

NASA Technical Reports Server (NTRS)

Lee, S. S.; Nwadike, E. V.; Sinha, S. E.

1982-01-01

The theory of a three dimensional (3-D) mathematical thermal discharge model and a related one dimensional (1-D) model are described. Model verification at two sites, a separate user's manual for each model are included. The 3-D model has two forms: free surface and rigid lid. The former allows a free air/water interface and is suited for significant surface wave heights compared to mean water depth, estuaries and coastal regions. The latter is suited for small surface wave heights compared to depth because surface elevation was removed as a parameter. These models allow computation of time dependent velocity and temperature fields for given initial conditions and time-varying boundary conditions. The free surface model also provides surface height variations with time.

Self-assembly of novel hierarchical flowers-like Sn3O4 decorated on 2D graphene nanosheets hybrid as high-performance anode materials for LIBs

NASA Astrophysics Data System (ADS)

Chen, Xuefang; Huang, Ying; Li, Tianpeng; Wei, Chao; Yan, Jing; Feng, Xuansheng

2017-05-01

Novel hierarchical flower-like Sn3O4 assembled by thin Sn3O4 nanosheets, as a kind of mixed-valence tin oxide, decorated on two-dimensional graphene nanosheets has been synthesized via a hydrothermal route and a step solution deoxidization technique. More importantly, as the anode materials for lithium ion batteries, the flower-like Sn3O4/graphene composite has not been investigated in detail. Noticeably, the nanosheets stemming from flower-like Sn3O4 and graphene have been linked together to form a specials three dimensional structure, possessing high active surface area and large enough inner spaces, which is benefit to the diffusion of liquid electrolyte into the electrode materials. In addition, the special structure could provide sufficient free volume to buffer the volume expansion appeared in the process of discharging and charging. The as-prepared flowers-like Sn3O4/graphene displayed excellent electrochemical performance with high capacity and good cycling stability as anode materials for lithium ion batteries. The discharge capacity is 1727 mAh/g in the first cycle at the current density of 60 mA/g. The obtained reversible capacity is 631mAh/g with a coulomb efficiency of 97.04% after 50 cycles. With its better electrochemical properties, the as-prepared flowers-like Sn3O4/graphene has the potential to be the next generation materials as an environmentally benign, abundant, cheap anode materials for lithium ion batteries.

Magnon spectrum of the helimagnetic insulator Cu 2OSeO 3

DOE PAGES

Portnichenko, P. Y.; Romhányi, J.; Onykiienko, Y. A.; ...

2016-02-25

We report that complex low-temperature-ordered states in chiral magnets are typically governed by a competition between multiple magnetic interactions. The chiral-lattice multiferroic Cu 2OSeO 3 became the first insulating helimagnetic material in which a long-range order of topologically stable spin vortices known as skyrmions was established. Here we employ state-of-the-art inelastic neutron scattering to comprehend the full three-dimensional spin-excitation spectrum of Cu 2OSeO 3 over a broad range of energies. Distinct types of high- and low-energy dispersive magnon modes separated by an extensive energy gap are observed in excellent agreement with the previously suggested microscopic theory based on a modelmore » of entangled Cu 4 tetrahedra. The comparison of our neutron spectroscopy data with model spin-dynamical calculations based on these theoretical proposals enables an accurate quantitative verification of the fundamental magnetic interactions in Cu 2OSeO 3 that are essential for understanding its abundant low-temperature magnetically ordered phases.« less

Origin of the magnetic-field controlled polarization reversal in multiferroic TbMn2 O 5

NASA Astrophysics Data System (ADS)

Leo, N.; Meier, D.; Pisarev, R. V.; Park, S.; Cheong, S.-W.; Fiebig, M.

2011-03-01

The interplay of multi-dimensional complex magnetic order parameters leads to interesting effects like magnetically induced ferroelectricity. A particular interesting example is TbMn 2 O5 because of the associated magnetic-field controllable electric polarization. By optical second harmonic generation we show that the gigantic magnetoelectric effect originates in three independent ferroelectric contributions. Two of these are manganese-generated. The third contribution is related to the magnetism of the Tb 3+ sublattice and has not been identified so far. It mediates the remarkable magnetic-field induced polarization reversal. This model is verified by experiments on the isostructural YMn 2 O5 where Y3+ ions are nonmagnetic and only two polarization contributions are present and no magnetoelectric coupling is observed. These results underline the importance of the 3 d - 4 f -interaction for the intricate magnetoelectric coupling in the class of isostructural RMn 2 O5 compounds. This work was supported by the DFG through SFB 608.

Prediction of plasma-induced damage distribution during silicon nitride etching using advanced three-dimensional voxel model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuboi, Nobuyuki, E-mail: Nobuyuki.Kuboi@jp.sony.com; Tatsumi, Tetsuya; Kinoshita, Takashi

2015-11-15

The authors modeled SiN film etching with hydrofluorocarbon (CH{sub x}F{sub y}/Ar/O{sub 2}) plasma considering physical (ion bombardment) and chemical reactions in detail, including the reactivity of radicals (C, F, O, N, and H), the area ratio of Si dangling bonds, the outflux of N and H, the dependence of the H/N ratio on the polymer layer, and generation of by-products (HCN, C{sub 2}N{sub 2}, NH, HF, OH, and CH, in addition to CO, CF{sub 2}, SiF{sub 2}, and SiF{sub 4}) as ion assistance process parameters for the first time. The model was consistent with the measured C-F polymer layer thickness,more » etch rate, and selectivity dependence on process variation for SiN, SiO{sub 2}, and Si film etching. To analyze the three-dimensional (3D) damage distribution affected by the etched profile, the authors developed an advanced 3D voxel model that can predict the time-evolution of the etched profile and damage distribution. The model includes some new concepts for gas transportation in the pattern using a fluid model and the property of voxels called “smart voxels,” which contain details of the history of the etching situation. Using this 3D model, the authors demonstrated metal–oxide–semiconductor field-effect transistor SiN side-wall etching that consisted of the main-etch step with CF{sub 4}/Ar/O{sub 2} plasma and an over-etch step with CH{sub 3}F/Ar/O{sub 2} plasma under the assumption of a realistic process and pattern size. A large amount of Si damage induced by irradiated hydrogen occurred in the source/drain region, a Si recess depth of 5 nm was generated, and the dislocated Si was distributed in a 10 nm deeper region than the Si recess, which was consistent with experimental data for a capacitively coupled plasma. An especially large amount of Si damage was also found at the bottom edge region of the metal–oxide–semiconductor field-effect transistors. Furthermore, our simulation results for bulk fin-type field-effect transistor side-wall etching showed that the Si fin (source/drain region) was directly damaged by high energy hydrogen and had local variations in the damage distribution, which may lead to a shift in the threshold voltage and the off-state leakage current. Therefore, side-wall etching and ion implantation processes must be carefully designed by considering the Si damage distribution to achieve low damage and high transistor performance for complementary metal–oxide–semiconductor devices.« less

Crystal growth and crystal structures of six novel phases in the Mn/As/O/Cl(Br) system, as well as magnetic properties of α-Mn3(AsO4)2

NASA Astrophysics Data System (ADS)

Weil, Matthias; Kremer, Reinhard K.

2017-01-01

Chemical vapour transport reactions (900 °C → 820 °C, Cl2 or Br2 as transport agent) of in situ formed Mn3(AsO4)2 yielded the orthoarsenates(V) α-Mn3(AsO4)2 and β-Mn3(AsO4)2 as well as the oxoarsenate(V) halide compounds Mn7(AsO4)4Cl2, Mn11(AsO4)7Cl, Mn11(AsO4)7Br and Mn5(AsO4)3Cl. The crystal structures of all six phases were determined from single crystal X-ray diffraction data. The crystal structures of α-and β-Mn3(AsO4)2 are isotypic with the corresponding phosphate phases γ- and α-Mn3(PO4)2, respectively, and are reported here for the first time. A comparative discussion with other structures of general composition M3(AsO4)2 (M = Mg; divalent first-row transition metal) is given. The unique crystal structures of Mn7(AsO4)4Cl2 and that of the two isotypic Mn11(AsO4)7X (X = Cl, Br) structures are composed of two [MnO5] polyhedra, two [MnO4Cl2] polyhedra (one with site symmetry 1 bar), two AsO4 tetrahedra, and one [MnO5] polyhedron, three [MnO6] octahedra (one with site symmetry.m.), one [MnO4X], one [MnO5X] polyhedron and four AsO4 tetrahedra, respectively. The various polyhedra of the three arsenate(V) halides are condensed into three-dimensional framework structures by corner- and edge-sharing. Mn5(AsO4)3Cl adopts the chloroapatite structure. The magnetic and thermal properties of pure polycrystalline samples of a-Mn3(AsO4)2 were investigated in more detail. The magnetic susceptibility proves all Mn atoms to be in the oxidation state +2 yielding an effective magnetic moment per Mn atom of 5.9 μB. Long-range antiferromagnetic ordering is observed below 8.2 K consistent with the negative Curie-Weiss temperature of -50 K derived from the high temperature susceptibility data.

Al(0.5)Nb(1.5)(PO(4))(3).

PubMed

Zhao, Dan; Liang, Peng; Su, Ling; Chang, Huan; Yan, Shi

2011-02-12

Single crystals of the title compound, aluminium niobium triphosphate, Al(0.5)Nb(1.5)(PO(4))(3), have been synthesized by a high-temperature reaction in a platinium crucible. The Al(III) and Nb(V) atoms occupy the same site on the axis, with disorder in the ratio of 1:3. The fundamental building units of the title structure are isolated Al/NbO(6) octa-hedra and PO(4) tetra-hedra (. 2 symmetry), which are further inter-locked by corner-sharing O atoms, leading to a three-dimensional framework structure with infinite channels along the a axis.

Manganese molybdate nanoflakes on silicon microchannel plates as novel nano energetic material

PubMed Central

Zhang, Chi; Wu, Dajun; Shi, Liming; Zhu, Yiping; Xiong, Dayuan; Xu, Shaohui; Huang, Rong; Qi, Ruijuan; Zhang, Wenchao; Chu, Paul K.

2017-01-01

Nano energetic materials have attracted great attention recently owing to their potential applications for both civilian and military purposes. By introducing silicon microchannel plates (Si-MCPs) three-dimensional (3D)-ordered structures, monocrystalline MnMoO4 with a size of tens of micrometres and polycrystalline MnMoO4 nanoflakes are produced on the surface and sidewall of nickel-coated Si-MCP, respectively. The MnMoO4 crystals ripen controllably forming polycrystalline nanoflakes with lattice fringes of 0.542 nm corresponding to the (1¯11) plane on the sidewall. And these MnMoO4 nanoflakes show apparent thermite performance which is rarely reported and represents MnMoO4 becoming a new category of energetic materials after nanocrystallization. Additionally, the nanocrystallization mechanism is interpreted by ionic diffusion caused by 3D structure. The results indicate that the Si-MCP is a promising substrate for nanocrystallization of energetic materials such as MnMoO4. PMID:29308255

Manganese molybdate nanoflakes on silicon microchannel plates as novel nano energetic material.

PubMed

Zhang, Chi; Wu, Dajun; Shi, Liming; Zhu, Yiping; Xiong, Dayuan; Xu, Shaohui; Huang, Rong; Qi, Ruijuan; Zhang, Wenchao; Wang, Lianwei; Chu, Paul K

2017-12-01

Nano energetic materials have attracted great attention recently owing to their potential applications for both civilian and military purposes. By introducing silicon microchannel plates (Si-MCPs) three-dimensional (3D)-ordered structures, monocrystalline MnMoO 4 with a size of tens of micrometres and polycrystalline MnMoO 4 nanoflakes are produced on the surface and sidewall of nickel-coated Si-MCP, respectively. The MnMoO 4 crystals ripen controllably forming polycrystalline nanoflakes with lattice fringes of 0.542 nm corresponding to the [Formula: see text] plane on the sidewall. And these MnMoO 4 nanoflakes show apparent thermite performance which is rarely reported and represents MnMoO 4 becoming a new category of energetic materials after nanocrystallization. Additionally, the nanocrystallization mechanism is interpreted by ionic diffusion caused by 3D structure. The results indicate that the Si-MCP is a promising substrate for nanocrystallization of energetic materials such as MnMoO 4 .

Quantum Electrodynamics in d=3 from the ε Expansion.

PubMed

Di Pietro, Lorenzo; Komargodski, Zohar; Shamir, Itamar; Stamou, Emmanuel

2016-04-01

We study quantum electrodynamics in d=3 coupled to N_{f} flavors of fermions. The theory flows to an IR fixed point for N_{f} larger than some critical number N_{f}^{c}. For N_{f}≤N_{f}^{c}, chiral-symmetry breaking is believed to take place. In analogy with the Wilson-Fisher description of the critical O(N) models in d=3, we make use of the existence of a fixed point in d=4-2ε to study the three-dimensional conformal theory. We compute, in perturbation theory, the IR dimensions of fermion bilinear and quadrilinear operators. For small N_{f}, a quadrilinear operator can become relevant in the IR and destabilize the fixed point. Therefore, the epsilon expansion can be used to estimate N_{f}^{c}. An interesting novelty compared to the O(N) models is that the theory in d=3 has an enhanced symmetry due to the structure of 3D spinors. We identify the operators in d=4-2ε that correspond to the additional conserved currents at d=3 and compute their infrared dimensions.

Global and regional emissions estimates for N2O

NASA Astrophysics Data System (ADS)

Saikawa, E.; Prinn, R. G.; Dlugokencky, E.; Ishijima, K.; Dutton, G. S.; Hall, B. D.; Langenfelds, R.; Tohjima, Y.; Machida, T.; Manizza, M.; Rigby, M.; O'Doherty, S.; Patra, P. K.; Harth, C. M.; Weiss, R. F.; Krummel, P. B.; van der Schoot, M.; Fraser, P. J.; Steele, L. P.; Aoki, S.; Nakazawa, T.; Elkins, J. W.

2014-05-01

We present a comprehensive estimate of nitrous oxide (N2O) emissions using observations and models from 1995 to 2008. High-frequency records of tropospheric N2O are available from measurements at Cape Grim, Tasmania; Cape Matatula, American Samoa; Ragged Point, Barbados; Mace Head, Ireland; and at Trinidad Head, California using the Advanced Global Atmospheric Gases Experiment (AGAGE) instrumentation and calibrations. The Global Monitoring Division of the National Oceanic and Atmospheric Administration/Earth System Research Laboratory (NOAA/ESRL) has also collected discrete air samples in flasks and in situ measurements from remote sites across the globe and analyzed them for a suite of species including N2O. In addition to these major networks, we include in situ and aircraft measurements from the National Institute of Environmental Studies (NIES) and flask measurements from the Tohoku University and Commonwealth Scientific and Industrial Research Organization (CSIRO) networks. All measurements show increasing atmospheric mole fractions of N2O, with a varying growth rate of 0.1-0.7% per year, resulting in a 7.4% increase in the background atmospheric mole fraction between 1979 and 2011. Using existing emission inventories as well as bottom-up process modeling results, we first create globally gridded a priori N2O emissions over the 37 years since 1975. We then use the three-dimensional chemical transport model, Model for Ozone and Related Chemical Tracers version 4 (MOZART v4), and a Bayesian inverse method to estimate global as well as regional annual emissions for five source sectors from 13 regions in the world. This is the first time that all of these measurements from multiple networks have been combined to determine emissions. Our inversion indicates that global and regional N2O emissions have an increasing trend between 1995 and 2008. Despite large uncertainties, a significant increase is seen from the Asian agricultural sector in recent years, most likely due to an increase in the use of nitrogenous fertilizers, as has been suggested by previous studies.

TWO-DIMENSIONAL MODELING OF CURRENT CIRCULATION AND CONTAMINANT TRANSPORT IN SURFACE WATERS

EPA Science Inventory

The main objectives of this paper are to briefly describe and evaluate three different applications of two-dimensional, depth-averaged, finite-element models for hydrodynamics (RMA2) and transport (RMA4) ([1] and [2], respectively), which were run using the FastTABS user interfac...

Thouless length and valley degeneracy factor of ZnMnO thin films with anisotropic, highly conductive surface layers

NASA Astrophysics Data System (ADS)

Vegesna, Sahitya V.; Bürger, Danilo; Patra, Rajkumar; Abendroth, Barbara; Skorupa, Ilona; Schmidt, Oliver G.; Schmidt, Heidemarie

2017-06-01

Isothermal magnetoresistance (MR) of n-type conducting Zn1-xMnxO thin films on a sapphire substrate with a Mn content of 5 at. % has been studied in in-plane and out-of-plane magnetic fields up to 6 T in the temperature range of 5 K to 300 K. During pulsed laser deposition of the ZnMnO thin films, we controlled the thickness and roughness of a highly conductive ZnMnO surface layer. The measured MR has been modeled with constant s-d exchange (0.2 eV in ZnMnO) and electron spin (S = 5/2 for Mn2+) for samples with a single two dimensional (2D) ZnMnO layer, a single three dimensional (3D) ZnMnO layer, or a 2D and 3D (2D + 3D) ZnMnO layer in parallel. The temperature dependence of modeled Thouless length LTh (LTh ˜ T-0.5) is in good agreement with the theory [Andrearczyk et al., Phys. Rev. B 72, 121309(R) (2005)]. The superimposed positive and negative MR model for ZnCoO thin films [Xu et al., Phys. Rev. B 76, 134417 (2007)] has been extended in order to account for the increase in the density of states close to the Fermi level of n-ZnMnO due to substitutional Mn2+ ions and their effect on the negative MR in ZnMnO.

Three-phase heterostructures f-NiFe2O4/PANI/PI EMI shielding fabric with high Microwave Absorption Performance

NASA Astrophysics Data System (ADS)

Wang, Yu; Wang, Wei; Yu, Dan

2017-12-01

In this work, a three-phase heterostructures f-NiFe2O4/PANI/PI EMI shielding fabric with a layer by layer structure was designed and prepared to obtain excellent microwave attenuation performance. Firstly, PANI/PI fabric was prepared via in-situ deposition method. Then, the NiFe2O4 nanoparticles functionalized by oleic acid were uniformly dispersed in epoxy resin and coated on the top and bottom of PANI/PI fabric with 0.041 mm total thickness. The investigation of chemical structure and surface morphologies indicated the composite structure of f-NiFe2O4/PANI/PI fabric. Various parameters like magnetic property, reflection loss and attenuation constant were used to evaluate its microwave attenuation performance. The results demonstrated that the 30f-NiFe2O4/PANI/PI fabric had a highest attenuation effectiveness with the minimum reflection loss value of -42.5 dB (>90% attenuation) at 12.5 GHz and the effective absorption bandwidth was 3.4 GHz. The study of attenuation mechanism indicated that the dielectric loss from PANI, the magnetic loss caused by f-NiFe2O4 and the layer by layer structure effectively improved microwave attenuation performance of composite fabric. Furthermore, the favorable flexibility and dimensional stability of this resultant fabric would allow the composite fabric for a long time service under pressure or foldable conditions. In sum, the study clearly indicated that three-phase heterostructures f-NiFe2O4/PANI/PI fabric was a good candidate as electromagnetic shielding materials in many fields.

Measurements and Modeling of SiCl(4) Combustion in a Low-Pressure H2/O2 Flame

DTIC Science & Technology

2006-11-10

temperature and OH concentration profiles as a function of distance from a McKenna-style burner in premixed, one-dimensional, low-pressure H2/0 2/Ar SiCl4 ...profiles for hydrogen/oxygen flames with and without SiCl4 ....... . .. . .. . . . . . 15 111,o Tables 1. Silicon Tetrachloride Proposed Combustion...studied with and without SiCI4 precursor at concentrations of 0.5% of the H 2 + 02 flow. For the experiments doped with SiCl4 , the oxygen flow exiting the

Kinetic analysis for cyclic CO2 capture using lithium orthosilicate sorbents derived from different silicon precursors.

PubMed

Zhao, Ming; Fan, Hanlu; Yan, Feng; Song, Yinqiang; He, Xu; Memon, Muhammad Zaki; Bhatia, Suresh K; Ji, Guozhao

2018-06-21

A series of Li4SiO4 was synthesized using LiNO3 and six different silicon precursors. The precipitated-silica-derived Li4SiO4 presented the highest CO2 capacity in a 10 h sorption test, and ZSM-5-derived Li4SiO4 demonstrated the most rapid CO2 sorption. The CO2 sorption kinetics predominantly followed the nucleation mode and could be accurately described by the Avrami-Erofeev model. The Avrami-Erofeev model provided an in-depth analysis of correlation between sorption performance and material properties. Both the nucleation speed and nucleation dimensionality affected the overall sorption kinetics. The kinetics and pore-size distribution suggest that the sorption kinetics was dependent on the quantity of ∼4 nm-pores which favors nucleation dimensionality. For the cyclic tests, the precipitated-silica-derived sample presented the poorest performance with the capacity decreasing from 31.33 wt% at the 1st cycle to only 11.52 wt% at the 30th cycle. However, the sample made from fumed silica displayed an opposite trend with the capacity increasing from 19.90 wt% at the 1st cycle to 34.23 wt% at the 30th cycle. The radically distinct behaviour of samples during cycles was on account of the alternation of sorption kinetics. The decrease in ∼4 nm-pores after cycles was responsible for the decrease of nucleation dimensionality for the precipitated-silica-derived sample. The rearrangement during cycles could enrich the pores of ∼4 nm for the fumed silica-derived sample, which improved the nucleation growth, thus enhancing the kinetics with cycles.

9-(3,4-Dimeth-oxy-phen-yl)-3,4,5,6,7,9-hexa-hydroxanthene-1,8(2H)-dione.

PubMed

Mehdi, Sayed Hasan; Hashim, Rokiah; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun

2011-06-01

In the title compound, C(21)H(22)O(5), the mean planes of the pyran and dimeth-oxy-phenyl rings are nearly perpendicular to one another, with the dihedral angle between them being 88.21 (8)°. The pyran ring adopts a boat conformation whereas the two fused cyclo-hexane rings adopt envelope conformations. In the crystal, mol-ecules are linked into a three-dimensional network by inter-molecular C-H⋯O hydrogen bonds.

Improved Second-Generation 3-D Volumetric Display System. Revision 2

DTIC Science & Technology

1998-10-01

computer control, uses infrared lasers to address points within a rare-earth-infused solid glass cube. Already, simple animated computer-generated images...Volumetric Display System permits images to be displayed in a three- dimensional format that can be observed without the use of special glasses . Its...MM 120 nm 60 mm nI POLARIZING I $-"• -’’""BEAMSPLI’i-ER ) 4P40-MHz 50-MHz BW PLRZN i TeO2 MODULATORS TeO2 DEFLECTORS Figure 1-4. NEOS four-channel

Honeycomb-like S = 5/2 Spin–Lattices in Manganese(II) Vanadates

DOE PAGES

Sanjeewa, Liurukara. D.; McGuire, Michael A.; McMillen, Colin D.; ...

2016-08-26

We synthesized new complex manganese vanadate materials as high-quality single crystals in multi-millimeter lengths using a high-temperature, high-pressure hydrothermal method. We grew one compound, Mn 5(VO 4) 2(OH) 4, from Mn 2O 3 and V 2O 5 in 3 M CsOH at 580 °C and 1.5 kbar. Changing the mineralizer to 1 M CsOH/3MCsCl leads to the formation of another product, Mn 6O(VO 4) 2(OH). Both compounds were structurally characterized by single-crystal X-ray diffraction (Mn 5(VO 4) 2(OH) 4: C2/m, Z = 2, a = 9.6568(9) Å, b = 9.5627(9) Å, c = 5.4139(6) Å, β = 98.529(8)°; Mn 6O(VOmore » 4) 2(OH): P21/m, Z = 2, a = 8.9363(12) Å, b = 6.4678(8) Å, c = 10.4478(13) Å, β = 99.798(3)°), revealing interesting low-dimensional transition-metal features. Mn 5(VO 4) 2(OH) 4 possesses complex honeycomb-type Mn–O layers, built from edge-sharing [MnO 6] octahedra in the bc plane, with bridging vanadate groups connecting these layers along the a-axis. Mn 6O(VO 4) 2(OH) presents a more complicated structure with both octahedral [MnO 6] and trigonal bipyramidal [MnO 5] units. A different pattern of planar honeycomb sheets are formed by edge-shared [MnO6] octahedra, and these sublattices are connected through edge-shared dimers of [MnO 5] trigonal bipyramids to form corrugated sheets. Vanadate groups again condense the sheets into a three-dimensional framework. Infrared and Raman spectroscopies indicated the presence of OH groups and displayed characteristic Raman scattering due to vanadate groups. Furthermore, temperature-dependent magnetic studies indicated Curie–Weiss behavior above 100 K with significant anti-ferromagnetic coupling for both compounds, with further complex magnetic behavior at lower temperatures. The data indicate canted anti-ferromagnetic order below 57 K in Mn 5(VO 4) 2(OH) 4 and below 45 K in Mn 6O(VO 4) 2(OH). Members of another class of compounds, K 2M 3(VO 4) 2(OH) 2 (M = Mn, Co), also containing a honeycomb-type sublattice, were also synthesized to allow a comparison of the structural features across all three structure types and to demonstrate extension to other transition metals.« less

Three-Dimensional Eutrophication Model of Chesapeake Bay. Volume 1: Main Report.

DTIC Science & Technology

1994-05-01

c.d.g (4-68) - Krpon RPON - WSr 5 RPON Nitrate NO 3 = [ (PNx - 1)PxANCxBx x=c, d ,g (4-69) + NT - ANDC Denit DOC Silica The model incorporates two siliceous...Dimensional Eutrophication Model of Chesapeake Bay Volume I: Main Report D TIC by Carl F. Cerco, Thomas M. Cole ELECTE• JUN 2 810,94U Approved For...Approach ................................... 15-13 Comparison of Analytical and Empirical Results ............... 15-19 D iscussion

Crystal structure of poly[[μ-4-(hy-droxy-meth-yl)pyridine-κ(2) N:O][4-(hy-droxy-meth-yl)pyridine-κN](μ-thio-cyanato-κ(2) N:S)(thio-cyanato-κN)cadmium].

PubMed

Werner, Julia; Jess, Inke; Näther, Christian

2015-06-01

The crystal structure of the title compound, [Cd(NCS)2(C6H7NO)2] n is made up of Cd(2+) cations that are coordinated by three thio-cyanate ligands and three 4-(hy-droxy-meth-yl)pyridine ligands within distorted N4OS octa-hedra. The asymmetric unit consists of one Cd(2+) cation, two thio-cyanate anions and two 4-(hy-droxy-meth-yl)pyridine ligands in general positions. Two Cd(2+) cations are linked by two μ-1,3 N- and S-bonding thio-ycanate anions into dimers which are further linked into branched chains along [100] by two μ-1,6 N- and O-bonding 4-(hy-droxy-meth-yl)pyridine ligands. One additional N-bonded 4-(hy-droxy-meth-yl)pyridine ligand and one additional N-bonded thio-cyanate anion are only terminally bonded to the metal cation. Inter-chain O-H⋯S hydrogen bonds between the hy-droxy H atoms and one of the thio-cyanate S atoms connect the chains into a three-dimensional network.

Ultrasensitive non-enzymatic glucose sensor based on three-dimensional network of ZnO-CuO hierarchical nanocomposites by electrospinning

PubMed Central

Zhou, Chunyang; Xu, Lin; Song, Jian; Xing, Ruiqing; Xu, Sai; Liu, Dali; Song, Hongwei

2014-01-01

Three-dimensional (3D) porous ZnO–CuO hierarchical nanocomposites (HNCs) nonenzymatic glucose electrodes with different thicknesses were fabricated by coelectrospinning and compared with 3D mixed ZnO/CuO nanowires (NWs) and pure CuO NWs electrodes. The structural characterization revealed that the ZnO–CuO HNCs were composed of the ZnO and CuO mixed NWs trunk (~200 nm), whose outer surface was attached with small CuO nanoparticles (NPs). Moreover, a good synergetic effect between CuO and ZnO was confirmed. The nonenzymatic biosensing properties of as prepared 3D porous electrodes based on fluorine doped tin oxide (FTO) were studied and the results indicated that the sensing properties of 3D porous ZnO–CuO HNCs electrodes were significantly improved and depended strongly on the thickness of the HNCs. At an applied potential of + 0.7 V, the optimum ZnO–CuO HNCs electrode presented a high sensitivity of 3066.4 μAmM−1cm−2, the linear range up to 1.6 mM, and low practical detection limit of 0.21 μM. It also showed outstanding long term stability, good reproducibility, excellent selectivity and accurate measurement in real serum sample. The formation of special hierarchical heterojunction and the well-constructed 3D structure were the main reasons for the enhanced nonenzymatic biosensing behavior. PMID:25488502

New family of lanthanide-based inorganic-organic hybrid frameworks: Ln2(OH)4[O3S(CH2)nSO3]·2H2O (Ln = La, Ce, Pr, Nd, Sm; n = 3, 4) and their derivatives.

PubMed

Liang, Jianbo; Ma, Renzhi; Ebina, Yasuo; Geng, Fengxia; Sasaki, Takayoshi

2013-02-18

We report the synthesis and structure characterization of a new family of lanthanide-based inorganic-organic hybrid frameworks, Ln(2)(OH)(4)[O(3)S(CH(2))(n)SO(3)]·2H(2)O (Ln = La, Ce, Pr, Nd, Sm; n = 3, 4), and their oxide derivatives. Highly crystallized samples were synthesized by homogeneous precipitation of Ln(3+) ions from a solution containing α,ω-organodisulfonate salts promoted by slow hydrolysis of hexamethylenetetramine. The crystal structure solved from powder X-ray diffraction data revealed that this material comprises two-dimensional cationic lanthanide hydroxide {[Ln(OH)(2)(H(2)O)](+)}(∞) layers, which are cross-linked by α,ω-organodisulfonate ligands into a three-dimensional pillared framework. This hybrid framework can be regarded as a derivative of UCl(3)-type Ln(OH)(3) involving penetration of organic chains into two {LnO(9)} polyhedra. Substitutional modification of the lanthanide coordination promotes a 2D arrangement of the {LnO(9)} polyhedra. A new hybrid oxide, Ln(2)O(2)[O(3)S(CH(2))(n)SO(3)], which is supposed to consist of alternating {[Ln(2)O(2)](2+)}(∞) layers and α,ω-organodisulfonate ligands, can be derived from the hydroxide form upon dehydration/dehydroxylation. These hybrid frameworks provide new opportunities to engineer the interlayer chemistry of layered structures and achieve advanced functionalities coupled with the advantages of lanthanide elements.

Non-isothermal Crystallization Kinetics of Mold Fluxes for Casting High-Aluminum Steels

NASA Astrophysics Data System (ADS)

Zhou, Lejun; Li, Huan; Wang, Wanlin; Wu, Zhaoyang; Yu, Jie; Xie, Senlin

2017-12-01

This paper investigates the crystallization behavior of CaO-SiO2- and CaO-Al2O3-based mold fluxes for casting high-aluminum steels using single hot thermocouple technology, developed kinetic models, and scanning electron microscope. The results showed that the crystallization ability of the typical CaO-SiO2-based Flux A (CaO/SiO2 0.62, Al2O3 2 mass pct) is weaker than that of CaO-Al2O3-based Flux B (CaO/SiO2 4.11, Al2O3 31.9 mass pct) because of its higher initial crystallization temperature. The crystallization kinetics of Flux A was "surface nucleation and growth, interface reaction control" in the overall non-isothermal crystallization process, whereas that of Flux B was "constant nucleation rate, 1-dimensional growth, diffusion control, in the primary crystallization stage, and then transformed into constant nucleation rate, 3-dimensional growth, interface reaction control in the secondary crystallization stage." The energy dispersive spectroscopy results for Flux B suggested that the variations in the crystallization kinetics for Flux B are due to different crystals precipitating in the primary (BaCa2Al8O15) and secondary (CaAl2O4) crystallization periods during the non-isothermal crystallization process.

Concentration Dependent Dimensionality of Resonance Energy Transfer in a Postsynthetically Doped Morphologically Homologous Analogue of UiO-67 MOF with a Ruthenium(II) Polypyridyl Complex

DOE PAGES

Maza, William A.; Padilla, Roberto; Morris, Amanda J.

2015-06-04

In this study, a method is described here by which to dope ruthenium(II) bis(2,2'-bipyridine) (2,2'-bipyridyl-5,5'-dicarboxylic acid), RuDCBPY, into a UiO-67 metal–organic framework (MOF) derivative in which 2,2'-bipyridyl-5,5'-dicarboxylic acid, UiO-67-DCBPY, is used in place of 4,4'-biphenyldicarboxylic acid. Emission lifetime measurements of the RuDCBPY triplet metal-to-ligand charge transfer, 3MLCT, excited state as a function of RuDCBPY doping concentration in UiO-67-DCBPY are discussed in light of previous results for RuDCBPY-UiO-67 doped powders in which quenching of the 3MLCT was said to be due to dipole–dipole homogeneous resonance energy transfer, RET. The bulk distribution of RuDCBPY centers within MOF crystallites are also estimated withmore » the use of confocal fluorescence microscopy. In the present case, it is assumed that the rate of RET between RuDCBPY centers has an r –6 separation distance dependence characteristic of Förster RET. The results suggest (1) the dimensionality in which RET occurs is dependent on the RuDCBPY concentration ranging from one-dimensional at very low concentrations up to three-dimensional at high concentration, (2) the occupancy of RuDCBPY within UiO-67-DCBPY is not uniform throughout the crystallites such that RuDCBPY densely populates the outer layers of the MOF at low concentrations, and (3) the average separation distance between RuDCBPY centers is ~21 Å.« less

On the quasi-conical flowfield structure of the swept shock wave-turbulent boundary layer interaction

NASA Technical Reports Server (NTRS)

Knight, Doyle D.; Badekas, Dias

1991-01-01

The swept oblique shock-wave/turbulent-boundary-layer interaction generated by a 20-deg sharp fin at Mach 4 and Reynolds number 21,000 is investigated via a series of computations using both conical and three-dimensional Reynolds-averaged Navier-Stokes equations with turbulence incorporated through the algebraic turbulent eddy viscosity model of Baldwin-Lomax. Results are compared with known experimental data, and it is concluded that the computed three-dimensional flowfield is quasi-conical (in agreement with the experimental data), the computed three-dimensional and conical surface pressure and surface flow direction are in good agreement with the experiment, and the three-dimensional and conical flows significantly underpredict the peak experimental skin friction. It is pointed out that most of the features of the conical flowfield model in the experiment are observed in the conical computation which also describes the complete conical streamline pattern not included in the model of the experiment.

Crimp-Imbalanced Protective (CRIMP) Fabrics

DTIC Science & Technology

2010-03-31

ILLUSTRATIONS ii LIST OF TABLES iv LIST OF ABBREVIATIONS, ACRONYMS, AND SYMBOLS iv INTRODUCTION 1 THREAT TYPES AND PROTECTION LEVELS 2 HISTORICAL...velocity 3-D Three-dimensional v (vi blank) CRIMP-IMBALANCED PROTECTIVE (CRIMP) FABRICS INTRODUCTION Lightweight, soft-armor systems have...1200 ft/sec D-4 (qi-uO /(B jaug UIBJJS 3i;sei3 (qi-uO 3* dSd ui uoipnpay > .’/ .7 • ’/ i •’/ !/ / *- IT> *- m y / II

Crystal structure of catena-poly[[[tetra-aqua-zinc(II)]-μ-1,4-bis-[4-(1H-imidazol-1-yl)benzo-yl]piperazine] dinitrate monohydrate].

PubMed

Hou, Chen; Gan, Hong-Mei; Liu, Jia-Cheng

2015-05-01

In the title polymeric complex, {[Zn(C24H22N6O2)(H2O)4](NO3)2·2H2O} n , the Zn(II) cation, located about a twofold rotation axis, is coordinated by two imidazole groups and four water mol-ecules in a distorted N2O4 octa-hedral geometry; among the four coordinate water mol-ecules, two are located on the same twofold rotation axis. The 1,4-bis-[4-(1H-imidazol-1-yl)benzo-yl]piperazine] ligand is centro-symmetric, with the centroid of the piperazine ring located on an inversion center, and bridges the Zn(II) cations, forming polymeric chains propagating along [201]. In the crystal, O-H⋯O and weak C-H⋯O hydrogen bonds link the polymeric chains, nitrate anions and solvent water mol-ecules into a three-dimensional supra-molecular architecture. A short O⋯O contact of 2.823 (13) Å is observed between neighboring nitrate anions.

Optimum Particle Size for Gold-Catalyzed CO Oxidation

PubMed Central

2018-01-01

The structure sensitivity of gold-catalyzed CO oxidation is presented by analyzing in detail the dependence of CO oxidation rate on particle size. Clusters with less than 14 gold atoms adopt a planar structure, whereas larger ones adopt a three-dimensional structure. The CO and O2 adsorption properties depend strongly on particle structure and size. All of the reaction barriers relevant to CO oxidation display linear scaling relationships with CO and O2 binding strengths as main reactivity descriptors. Planar and three-dimensional gold clusters exhibit different linear scaling relationship due to different surface topologies and different coordination numbers of the surface atoms. On the basis of these linear scaling relationships, first-principles microkinetics simulations were conducted to determine CO oxidation rates and possible rate-determining step of Au particles. Planar Au9 and three-dimensional Au79 clusters present the highest CO oxidation rates for planar and three-dimensional clusters, respectively. The planar Au9 cluster is much more active than the optimum Au79 cluster. A common feature of optimum CO oxidation performance is the intermediate binding strengths of CO and O2, resulting in intermediate coverages of CO, O2, and O. Both these optimum particles present lower performance than maximum Sabatier performance, indicating that there is sufficient room for improvement of gold catalysts for CO oxidation. PMID:29707098

4-{2-[2-(4-Formyl-phen-oxy)eth-oxy]eth-oxy}benzaldehyde.

PubMed

Ma, Zhen; Cao, Yiqun

2011-06-01

The title compound, C(18)H(18)O(5), was obtained by the reaction of 4-hy-droxy-benzaldehyde with bis-(2,2-dichloro-eth-yl) ether in dimethyl-formamide. In the crystal, the mol-ecule lies on a twofold rotation axis that passes through the central O atom of the aliphatic chain, thus leading to one half-mol-ecule being present per asymmetric unit. The carbonyl, aryl and O-CH(2)-CH(2) groups are almost coplanar, with an r.m.s. deviation of 0.030 Å. The aromatic rings are approximately perpendicular to each other, forming a dihedral angle of 78.31 sh;H⋯O hydrogen bonds and C-H⋯π inter-actions help to consolidate the three-dimensional network.

Poly[diaqua­tris­(μ4-1,3-phenyl­enediacetato)­dineodymium(III)

PubMed Central

Gao, Zhu-Qing; Lv, Dong-Yu; Li, Hong-Ji; Gu, Jin-Zhong

2011-01-01

In the title coordination polymer, [Nd2(C10H8O4)3(H2O)2]n, each of the two NdIII ions is nine-coordinated by eight O atoms from six different 2,2′-(m-phenyl­ene)diacetate (pda) bivalent anions and by one O atom from a water mol­ecule, forming a distorted tricapped trigonal–prismatic coordination geometry. Eight NdIII ions and 12 pda ligands form a large [Nd8(pda)12] ring, and four NdIII ions and six pda ligands form a small [Nd4(pda)6] ring. These rings are further connected by the coordination inter­actions of pda ligands and NdIII, generating a three-dimensional supra­molecular framework. PMID:21522305

Helicity moduli of three-dimensional dilute XY models

NASA Astrophysics Data System (ADS)

Garg, Anupam; Pandit, Rahul; Solla, Sara A.; Ebner, C.

1984-07-01

The helicity moduli of various dilute, classical XY models on three-dimensional lattices are studied with a view to understanding some aspects of the superfluidity of 4He in Vycor glass. A spinwave calculation is used to obtain the low-temperature helicity modulus of a regularly-diluted XY model. A similar calculation is performed for the randomly bond-diluted and site-diluted XY models in the limit of low dilution. A Monte Carlo simulation is used to obtain the helicity modulus of the randomly bond-diluted XY model over a wide range of temperature and dilution. It is found that the randomly diluted models do agree and the regularly diluted model does not agree with certain experimentally found features of the variation in superfluid fraction with coverage of 4He in Vycor glass.

Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO

NASA Astrophysics Data System (ADS)

Alidoust, Nima; Carter, Emily A.

2015-11-01

It has been shown previously that the movement of a hole in nickel oxide is confined to two dimensions, along a single ferromagnetic plane. Such confinement may hamper hole transport when NiO is used as a p-type transparent conductor in various solar energy conversion technologies. Here, we use the small polaron model, along with unrestricted Hartree-Fock and complete active space self-consistent field calculations to show that forming substitutional MxNi1-xO alloys with M = Mg or Zn reduces the barrier for movement of a hole away from the ferromagnetic plane to which it is confined. Such reduction occurs for hole transfer alongside one or two M ions that have been substituted for Ni ions. Furthermore, the Mg and Zn ions do not trap holes on O sites in their vicinity, and NiO's transparency is preserved upon forming the alloys. Thus, forming MxNi1-xO alloys with M = Mg or Zn may enhance NiO's potential as a p-type transparent conducting oxide, by disrupting the two-dimensional confinement of holes in pure NiO.

Shubnikov-de Haas Oscillations in LaTiO3/SrTiO3 Heterostructures

NASA Astrophysics Data System (ADS)

Veit, Michael; Ramshaw, Brad; Chan, Mun; Suzuki, Yuri

Emergent metallic behavior in heterostructures of the Mott insulator LaTiO3 and the band insulator SrTiO3 was observed for the first time more than a decade ago. It has often been compared to other oxide systems which have a two-dimensional Fermi surface, but there have been few studies probing the dimensionality of the metallicity in this system. We have studied the transport properties of thin films of LaTiO3 on SrTiO3 substrates. Our measurements have indicated that the entirety of the LaTiO3 film is conductive with an additional contribution near the interface. When the film thickness is on the order of 3-4 unit cells, we observe two sets of Shubnikov-de Haas oscillations - low frequency oscillations with a frequency of 2T and high frequency of 36T. We attribute the observation of these two sets of oscillations to a Rashba splitting which creates a smaller inner Fermi pocket and a larger outer Fermi pocket. These results are consistent with our measurements of in plane anisotropic magnetoresistance and a weak antilocalization correction to the magnetoconductance Further measurements on the angular dependence of the oscillations indicate that their frequency does not change, thus indicating that the Fermi surface is more three-dimensional.

Construction of reactive potential energy surfaces with Gaussian process regression: active data selection

NASA Astrophysics Data System (ADS)

Guan, Yafu; Yang, Shuo; Zhang, Dong H.

2018-04-01

Gaussian process regression (GPR) is an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PESs) for polyatomic molecules. Since not only the posterior mean but also the posterior variance can be easily calculated, GPR provides a well-established model for active learning, through which PESs can be constructed more efficiently and accurately. We propose a strategy of active data selection for the construction of PESs with emphasis on low energy regions. Through three-dimensional (3D) example of H3, the validity of this strategy is verified. The PESs for two prototypically reactive systems, namely, H + H2O ↔ H2 + OH reaction and H + CH4 ↔ H2 + CH3 reaction are reconstructed. Only 920 and 4000 points are assembled to reconstruct these two PESs respectively. The accuracy of the GP PESs is not only tested by energy errors but also validated by quantum scattering calculations.

Coupled boundary and finite element analysis of vibration from railway tunnels—a comparison of two- and three-dimensional models

NASA Astrophysics Data System (ADS)

Andersen, L.; Jones, C. J. C.

2006-06-01

The analysis of vibration from railway tunnels is of growing interest as new and higher-speed railways are built under the ground to address the transport problems of growing modern urban areas. Such analysis can be carried out using numerical methods but models and therefore computing times can be large. There is a need to be able to apply very fast calculations that can be used in tunnel design and studies of environmental impacts. Taking advantage of the fact that tunnels often have a two-dimensional geometry in the sense that the cross section is constant along the tunnel axis, it is useful to evaluate the potential uses of two-dimensional models before committing to much more costly three-dimensional approaches. The vibration forces in the track due to the passage of a train are by nature three-dimensional and a complete analysis undoubtedly requires a model of three-dimensional wave propagation. The aim of this paper is to investigate the quality of the information that can be gained from a two-dimensional model of a railway tunnel. The vibration transmission from the tunnel floor to the ground surface is analysed for the frequency range relevant to the perception of whole body vibration (about 4-80 Hz). A coupled finite element and boundary element scheme is applied in both two and three dimensions. Two tunnel designs are considered: a cut-and-cover tunnel for a double track and a single-track tunnel dug with the New Austrian tunnelling method (NATM).

A three-dimensional model simulation of atmospheric nitrous oxide

NASA Technical Reports Server (NTRS)

Turner, R. E.; Blackshear, W. T.; Grose, W. L.; Eckman, R. S.; Pierce, R. B.; Fairlie, T. D. A.

1992-01-01

The NASA Langley 3D GCM chemical transport model is used to investigate the distribution of atmospheric N2O up to 60 km altitude. The transport characteristics of the model is evaluated without the complications of a detailed chemical formulation for all of the relevant stratospheric minor constituents. Interpretation of the yearly average zonal mean N2O distribution in terms of transport by the yearly averaged meridional circulation and stratospheric photochemical loss indicates large regions in the Northern Hemisphere stratosphere where dynamical mixing apparently plays a large role in maintaining the N2O distribution. In these regions, slopes of the N2O mixing ratio isopleths are maintained by competition between advection by the meridional circulation acting to steepen and dynamical mixing acting to flatten the slopes.

Crystal structures of N-(3-fluoro-benzo-yl)benzene-sulfonamide and N-(3-fluoro-benzo-yl)-4-methyl-benzene-sulfonamide.

PubMed

Suchetan, P A; Naveen, S; Lokanath, N K; Lakshmikantha, H N; Srivishnu, K S; Supriya, G M

2016-04-01

The crystal structures of two N-(aryl-sulfon-yl)aryl-amides, namely N-(3-fluoro-benzo-yl)benzene-sulfonamide, C13H10FNO3S, (I), and N-(3-fluoro-benzo-yl)-4-methyl-benzene-sulfonamide, C14H12FNO3S, (II), are described and compared with related structures. The dihedral angle between the benzene rings is 82.73 (10)° in (I) compared to 72.60 (12)° in (II). In the crystal of (I), the mol-ecules are linked by C-H⋯O and C-H⋯π inter-actions, resulting in a three-dimensional grid-like architecture, while C-H⋯O inter-actions lead to one-dimensional ribbons in (II). The crystals of both (I) and (II) feature strong but non-structure-directing N-H⋯O hydrogen bonds with R 2 (2)(8) ring motifs. The structure of (I) also features π-π stacking inter-actions.

Three-dimensional mesoscale heterostructures of ZnO nanowire arrays epitaxially grown on CuGaO2 nanoplates as individual diodes.

PubMed

Forticaux, Audrey; Hacialioglu, Salih; DeGrave, John P; Dziedzic, Rafal; Jin, Song

2013-09-24

We report a three-dimensional (3D) mesoscale heterostructure composed of one-dimensional (1D) nanowire (NW) arrays epitaxially grown on two-dimensional (2D) nanoplates. Specifically, three facile syntheses are developed to assemble vertical ZnO NWs on CuGaO2 (CGO) nanoplates in mild aqueous solution conditions. The key to the successful 3D mesoscale integration is the preferential nucleation and heteroepitaxial growth of ZnO NWs on the CGO nanoplates. Using transmission electron microscopy, heteroepitaxy was found between the basal planes of CGO nanoplates and ZnO NWs, which are their respective (001) crystallographic planes, by the observation of a hexagonal Moiré fringes pattern resulting from the slight mismatch between the c planes of ZnO and CGO. Careful analysis shows that this pattern can be described by a hexagonal supercell with a lattice parameter of almost exactly 11 and 12 times the a lattice constants for ZnO and CGO, respectively. The electrical properties of the individual CGO-ZnO mesoscale heterostructures were measured using a current-sensing atomic force microscopy setup to confirm the rectifying p-n diode behavior expected from the band alignment of p-type CGO and n-type ZnO wide band gap semiconductors. These 3D mesoscale heterostructures represent a new motif in nanoassembly for the integration of nanomaterials into functional devices with potential applications in electronics, photonics, and energy.

Flavor and topological current correlators in parity-invariant three-dimensional QED

NASA Astrophysics Data System (ADS)

Karthik, Nikhil; Narayanan, Rajamani

2017-09-01

We use lattice regularization to study the flow of the flavor-triplet fermion current central charge CJf from its free field value in the ultraviolet limit to its conformal value in the infrared limit of the parity-invariant three-dimensional QED with two flavors of two-component fermions. The dependence of CJf on the scale is weak with a tendency to be below the free field value at intermediate distances. Our numerical data suggest that the flavor-triplet fermion current and the topological current correlators become degenerate within numerical errors in the infrared limit, thereby supporting an enhanced O(4) symmetry predicted by strong self-duality. Further, we demonstrate that fermion dynamics is necessary for the scale-invariant behavior of parity-invariant three-dimensional QED by showing that the pure gauge theory with noncompact gauge action has a nonzero bilinear condensate.

Electron and ion heating by whistler turbulence: Three-dimensional particle-in-cell simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hughes, R. Scott; Gary, S. Peter; Wang, Joseph

2014-12-17

Three-dimensional particle-in-cell simulations of decaying whistler turbulence are carried out on a collisionless, homogeneous, magnetized, electron-ion plasma model. In addition, the simulations use an initial ensemble of relatively long wavelength whistler modes with a broad range of initial propagation directions with an initial electron beta β e = 0.05. The computations follow the temporal evolution of the fluctuations as they cascade into broadband turbulent spectra at shorter wavelengths. Three simulations correspond to successively larger simulation boxes and successively longer wavelengths of the initial fluctuations. The computations confirm previous results showing electron heating is preferentially parallel to the background magnetic fieldmore » B o, and ion heating is preferentially perpendicular to B o. The new results here are that larger simulation boxes and longer initial whistler wavelengths yield weaker overall dissipation, consistent with linear dispersion theory predictions of decreased damping, stronger ion heating, consistent with a stronger ion Landau resonance, and weaker electron heating.« less

Amino acid based MOFs: synthesis, structure, single crystal to single crystal transformation, magnetic and related studies in a family of cobalt and nickel aminoisophthales.

PubMed

Sarma, Debajit; Ramanujachary, K V; Lofland, S E; Magdaleno, Travis; Natarajan, Srinivasan

2009-12-21

Four new 5-aminoisophthalates of cobalt and nickel have been prepared employing hydro/solvothermal methods: [Co(2)(C(8)H(5)NO(4))(2)(C(4)H(4)N(2))(H(2)O)(2)].3H(2)O (I), [Ni(2)(C(8)H(5)NO(4))(2)(C(4)H(4)N(2))(H(2)O)(2)].3H(2)O (II), [Co(2)(H(2)O)(mu(3)-OH)(2)(C(8)H(5)NO(4))] (III), and [Ni(2)(H(2)O)(mu(3)-OH)(2)(C(8)H(5)NO(4))] (IV). Compounds I and II are isostructural, having anion-deficient CdCl(2) related layers bridged by a pyrazine ligand, giving rise to a bilayer arrangement. Compounds III and IV have one-dimensional M-O(H)-M chains connected by the 5-aminoisophthalate units forming a three-dimensional structure. The coordinated as well as the lattice water molecules of I and II could be removed and inserted by simple heating-cooling cycles under the atmospheric conditions. The removal of the coordinated water molecule is accompanied by changes in the coordination environment around the M(2+) (M = Co, Ni) and color of the samples (purple to blue, Co; green to dark yellow, Ni). This change has been examined by a variety of techniques that include in situ single crystal to single crystal transformation studies and in situ IR and UV-vis spectroscopic studies. Magnetic studies indicate antiferromagnetic behavior in I and II, a field-induced magnetism in III, and a canted antiferromagnetic behavior in IV.

Crystal structure of [propane-1,3-diylbis(piperidine-4,1-di-yl)]bis-[(pyridin-4-yl)methanone]-4,4'-oxydi-benzoic acid (1/1).

PubMed

Low, Emily M; LaDuca, Robert L

2014-09-01

In the title co-crystal, C25H32N4O2·C14H10O5, mol-ecules are connected into supra-molecular chains aligned along [102] by O-H⋯N hydrogen bonding. These aggregate into supra-molecular layers oriented parallel to (20-1) by C-H⋯O inter-actions. These layers then stack in an ABAB pattern along the c crystal direction to give the full three-dimensional crystal structure. The central chain in the dipyridylamide has an anti-anti conformation. The dihedral angle between the aromatic ring planes is 29.96 (3)°. Disorder is noted in some of the residues in the structure and this is manifested in two coplanar dispositions of one statistically disordered carb-oxy-lic acid group.

Tris[(6S)-6-hy-droxy-4-epi-shikimic acid] monohydrate: an enanti-omerically pure hy-droxy-lated shikimic acid derived from methyl shikimate.

PubMed

Griesbeck, Axel G; Miara, Claus; Neudörfl, Jörg-M

2012-11-01

The title compound, 3C(7)H(10)O(6)·H(2)O, is the enanti-omerically pure product of a multi-step synthesis from the enanti-omerically pure natural shikimic acid. The asymmetric unit contains three mol-ecules of the acid and one mol-ecule of water. The cyclo-hexene rings of the acids have half-chair conformations. The carboxyl-ate, the four hydroxide groups and the additional water mol-ecule form a complex three-dimensional hydrogen-bonding network.

3D Heart Model and 4D Flow MRI 20 Years after Spiral Arterial Switch Operation.

PubMed

Sievers, Hans-Hinrich; Kheradvar, Arash; Kramer, Hans-Heiner; Rickers, Carsten

2016-12-01

Case of a patient is presented here 20 years after spiral direct anastomosis of the great arteries in an arterial switch operation. Three-dimensional model of the heart combined with four-dimensional flow magnetic resonance imaging presents a novel comprehensive way to assess surgical results.

Construction of acylhydrazidate-extended metal-organic frameworks.

PubMed

Wang, Yan-Ning; Yang, Qing-Feng; Li, Guang-Hua; Zhang, Ping; Yu, Jie-Hui; Xu, Ji-Qing

2014-08-14

Under hydrothermal conditions, the reactions of Ba(2+)/Zn(2+), aromatic polycarboxylic acids and N2H4 with or without oxalic acid were carried out, affording four new acylhydrazidate-extended metal-organic frameworks (MOFs) [Ba(pmdh)] (pmdh = pyromellitdihydrazidate) 1, [Ba(sdpth)(H2O)2]·0.5H2O (sdpth = 4,4'-sulfoyldiphthalhydrazidate) 2, [Ba2(cpth)2(H2O)2] (cpth = 4-carboxylphthalhydrazidate) 3 and [Zn2(pdh)2(ox)]·H2O (ox = oxalate, pdh = pyridine-2,3-dicarboxylhydrazidate) 4. The acylhydrazidate molecules pmdh, sdpth, cpth and pdh in compounds 1-4 derived from the hydrothermal in situ acylation of N2H4 with aromatic polycarboxylic acids. X-ray single-crystal diffraction analysis revealed that (i) in compound 1, the pmdh I molecules link the Ba(2+) ions into a two-dimensional (2D) layer with a (4,4) topology, and then the pmdh II molecules extend these layers into a three-dimensional (3D) network; (ii) in compound 2, the sdpth molecules link the Ba(2+) ions to form a one-dimensional (1D) square tube. Interestingly, the tubes are further linked into a 3D supramolecular network via the N-H···O interactions, creating synchronously big channels; (iii) in compound 3, the cpth I molecules link the Ba1 ions into a 3D network with a (10,3) topology. Ba2 and cpth II are distributed on the channels; (iv) in compound 4, Zn(2+) and pdh aggregate to form two types of Zn4(pdh)4 clusters. The ox molecules act as the secondary linkers, extending the Zn4(pdh)4 secondary building units (SBUs) into a 3D network with a 6(6) topology. The photoluminescence analysis indicates that compounds 3 and 4 emit green light with maxima at 495 nm for 3 (λ(ex) = 397 nm), and 522 nm for 4 (λ(ex) = 395 nm), respectively. At 77 K, the activated 2 and 4 can adsorb N2 in amounts of 58.31 cm(3) g(-1) for 2 and 38.38 cm(3) g(-1) for 4, respectively.

Effects of mechanical strain on optical properties of ZnO nanowire

NASA Astrophysics Data System (ADS)

Vazinishayan, Ali; Lambada, Dasaradha Rao; Yang, Shuming; Zhang, Guofeng; Cheng, Biyao; Woldu, Yonas Tesfaye; Shafique, Shareen; Wang, Yiming; Anastase, Ndahimana

2018-02-01

The main objective of this study is to investigate the influences of mechanical strain on optical properties of ZnO nanowire (NW) before and after embedding ZnS nanowire into the ZnO nanowire, respectively. For this work, commercial finite element modeling (FEM) software package ABAQUS and three-dimensional (3D) finite-difference time-domain (FDTD) methods were utilized to analyze the nonlinear mechanical behavior and optical properties of the sample, respectively. Likewise, in this structure a single focused Gaussian beam with wavelength of 633 nm was used as source. The dimensions of ZnO nanowire were defined to be 12280 nm in length and 103.2 nm in diameter with hexagonal cross-section. In order to investigate mechanical properties, three-point bending technique was adopted so that both ends of the model were clamped with mid-span under loading condition and then the physical deformation model was imported into FDTD solutions to study optical properties of ZnO nanowire under mechanical strain. Moreover, it was found that increase in the strain due to the external load induced changes in reflectance, transmittance and absorptance, respectively.

Crystal structure of tetra-kis-(μ3-2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}phenolato)tetra-copper(II) ethanol monosolvate 2.5-hydrate.

PubMed

Wang, Weilun; Ran, Jingwen

2015-05-01

The title compound, [Cu4(C11H13NO4)4]·CH3CH2OH·2.5H2O, is an electronically neutral tetra-nuclear copper(II) complex with a cubane-like Cu4O4 core. The complete molecule has point group symmetry 2. The phenol hy-droxy group and one of the three alcohol hy-droxy groups of each 2-{[tris-(hy-droxy-meth-yl)meth-yl]imino-meth-yl}phenol ligand are depro-ton-ated, while the secondary amine and the other two hy-droxy groups remain unchanged. The Cu(II) atoms in the Cu4O4 core are connected by four μ3-O atoms from the deprotonated alcohol hy-droxy groups. Each of the penta-coordinated Cu(II) ions has an NO4 distorted square-pyramidal environment through coordination to the tridentate Schiff base ligands. The Cu-N/O bond lengths span the range 1.902 (4)-1.955 (4) Å, similar to values reported for related structures. There are O-H⋯O hydrogen-bond inter-actions between the complex molecules and the ethanol and water solvent molecules, leading to the formation of a three-dimensional network. The ethanol solvent molecule is disordered about a twofold rotation axis. One of the two independent water molecules is also located on this twofold rotation axis and shows half-occupancy.

Knowledge-based modeling of a legume lectin and docking of the carbohydrate ligand: the Ulex europaeus lectin I and its interaction with fucose.

PubMed

Gohier, A; Espinosa, J F; Jimenez-Barbero, J; Carrupt, P A; Pérez, S; Imberty, A

1996-12-01

Ulex europaeus isolectin I is specific for fucose-containing oligosaccharide such as H type 2 trisaccharide alpha-L-Fuc (1-->2) beta-D-Gal (1-->4) beta-D-GlcNAc. Several legume lectins have been crystallized and modeled, but no structural data are available concerning such fucose-binding lectin. The three-dimensional structure of Ulex europaeus isolectin I has been constructed using seven legume lectins for which high-resolution crystal structures were available. Some conserved water molecules, as well as the structural cations, were taken into account for building the model. In the predicted binding site, the most probable locations of the secondary hydroxyl groups were determined using the GRID method. Several possible orientations could be determined for a fucose residue. All of the four possible conformations compatible with energy calculations display several hydrogen bonds with Asp-87 and Ser-132 and a stacking interaction with Tyr-220 and Phe-136. In two orientations, the O-3 and O-4 hydroxyl groups of fucose are the most buried ones, whereas two other, the O-2 and O-3 hydroxyl groups are at the bottom of the site. Possible docking modes are also studied by analysis of the hydrophobic and hydrophilic surfaces for both the ligand and the protein. The SCORE method allows for a quantitative evaluation of the complementarity of these surfaces, on the basis of molecular lipophilicity calculations. The predictions presented here are compared with known biochemical data.

Synthesis, structure determination and properties of MIL-53as and MIL-53ht: the first CrIII hybrid inorganic-organic microporous solids: CrIII(OH).(O2C-C6H4-CO2).(HO2C-C6H4-CO2H)x.

PubMed

Millange, Franck; Serre, Christian; Férey, Gérard

2002-04-21

The first three-dimensional chromium(III) dicarboxylate compounds have been isolated and their structures solved from powder X-ray diffraction data; the flexible framework of these materials delimits large pores.

Metal-organic framework assembled from erbium and a tetrapodal polyphosphonic acid organic linker.

PubMed

Mendes, Ricardo F; Firmino, Ana D G; Tomé, João P C; Almeida Paz, Filipe A

2018-06-01

A three-dimensional metal-organic framework (MOF), poly[[μ 6 -5'-pentahydrogen [1,1'-biphenyl]-3,3',5,5'-tetrayltetrakis(phosphonato)]erbium(III)] 2.5-hydrate], formulated as [Er(C 12 H 11 O 12 P 4 )]·2.5H 2 O or [Er(H 5 btp)]·2.5H 2 O (I) and isotypical with a Y 3+ -based MOF reported previously by our research group [Firmino et al. (2017b). Inorg. Chem. 56, 1193-1208], was constructed based solely on Er 3+ and on the polyphosphonic organic linker [1,1'-biphenyl]-3,3',5,5'-tetrakis(phosphonic acid) (H 8 btp). The present work describes our efforts to introduce lanthanide cations into the flexible network, demonstrating that, on the one hand, the compound can be obtained using three distinct experimental methods, i.e. hydro(solvo)thermal (Hy), microwave-assisted (MW) and one-pot (Op), and, on the other hand, that crystallite size can be approximately fine-tuned according to the method employed. MOF I contains hexacoordinated Er 3+ cations which are distributed in a zigzag inorganic chain running parallel to the [100] direction of the unit cell. The chains are, in turn, bridged by the anionic organic linker to form a three-dimensional 6,6-connected binodal network. This connectivity leads to the existence of one-dimensional channels (also running parallel to the [100] direction) filled with disordered and partially occupied water molecules of crystalization which are engaged in O-H...O hydrogen-bonding interactions with the [Er(H 5 btp)] framework. Additional weak π-π interactions [intercentroid distance = 3.957 (7) Å] exist between aromatic rings, which help to maintain the structural integrity of the network.

Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate

PubMed Central

Benahsene, Amani Hind; Bendjeddou, Lamia; Merazig, Hocine

2017-01-01

In the title compound, the hydrated tetra­(nitrate) salt of dapsone (4,4′-di­amino­diphenyl­sulfone), 2C12H14N2O2S2+·4NO3 −·H2O {alternative name: bis[bis­(4,4′-di­aza­niumylphen­yl) sulfone] tetra­nitrate monohydrate}, the cations are conformationally similar, with comparable dihedral angles between the two benzene rings in each of 70.03 (18) and 69.69 (19)°. In the crystal, mixed cation–anion–water mol­ecule layers lying parallel to the (001) plane are formed through N—H⋯O, O—H⋯O and C—H⋯O hydrogen-bonding inter­actions and these layers are further extended into an overall three-dimensional supra­molecular network structure. Inter-ring π–π inter­actions are also present [minimum ring centroid separation = 3.693 (3) Å]. PMID:29152359

Scalable One-pot Bacteria-templating Synthesis Route toward Hierarchical, Porous-Co3O4 Superstructures for Supercapacitor Electrodes

PubMed Central

Shim, Hyun-Woo; Lim, Ah-Hyeon; Kim, Jae-Chan; Jang, Eunjin; Seo, Seung-Deok; Lee, Gwang-Hee; Kim, T. Doohun; Kim, Dong-Wan

2013-01-01

Template-driven strategy has been widely used to synthesize inorganic nano/micro materials. Here, we used a bottom-up controlled synthesis route to develop a powerful solution-based method of fabricating three-dimensional (3D), hierarchical, porous-Co3O4 superstructures that exhibit the morphology of flower-like microspheres (hereafter, RT-Co3O4). The gram-scale RT-Co3O4 was facilely prepared using one-pot synthesis with bacterial templating at room temperature. Large-surface-area RT-Co3O4 also has a noticeable pseudocapacitive performance because of its high mass loading per area (~10 mg cm−2), indicating a high capacitance of 214 F g−1 (2.04 F cm−2) at 2 A g−1 (19.02 mA cm−2), a Coulombic efficiency averaging over 95%, and an excellent cycling stability that shows a capacitance retention of about 95% after 4,000 cycles. PMID:23900049

Gas-sensing enhancement methods for hydrothermal synthesized SnO2-based sensors

NASA Astrophysics Data System (ADS)

Zhao, Yalei; Zhang, Wenlong; Yang, Bin; Liu, Jingquan; Chen, Xiang; Wang, Xiaolin; Yang, Chunsheng

2017-11-01

Gas sensing for hydrothermal synthesized SnO2-based gas sensors can be enhanced in three ways: structural improvement, composition optimization, and processing improvement. There have been zero-dimensional, one-dimensional, and three-dimensional structures reported in the literature. Controllable synthesis of different structures has been deployed to increase specific surface area. Change of composition would intensively tailor the SnO2 structure, which affected the gas-sensing performance. Furthermore, doping and compounding methods have been adopted to promote gas-sensing performance by adjusting surface conditions of SnO2 crystals and constructing heterojunctions. As for processing area, it is very important to find the optimal reaction time and temperature. In this paper, a gas-solid reaction rate constant was proposed to evaluate gas-sensing properties and find an excellent hydrothermal synthesized SnO2-based gas sensor.

Comments on 'Kinetic Study on the Hexacelsian-Celsian Phase Transformation'

NASA Technical Reports Server (NTRS)

Bansal, Narottam P.; Drummond, Charles H., III

1992-01-01

A value of 20.1 +/- 4 kcal/mole for the activation energy (E) for the hexacelsian to celsian phase transformation in BaAl2Si2O8 was reported in an earlier work. In the present work, the earlier experimental data were reanalyzed and a much higher value of E was obtained. This revised E value is consistent with the transformation mechanism of a layered hexacelsian structure into a three-dimensional feldspar structure of celsian which would necessitate the breaking of the Si-O and/or the Al-O bonds.

[Effect of the number and inclination of implant on stress distribution for mandibular full-arch fixed prosthesis].

PubMed

Zheng, Xiaoying; Li, Xiaomei; Tang, Zhen; Gong, Lulu; Wang, Dalin

2014-06-01

To study the effect of implant number and inclination on stress distribution in implant and its surrounding bone with three-dimensional finite element analysis. A special denture was made for an edentulous mandible cast to collect three-dimensional finite element data. Three three-dimensional finite element models were established as follows. Model 1: 6 paralleled implants; model 2: 4 paralleled implants; model 3: 4 implants, the two anterior implants were parallel, the two distal implants were tilted 30° distally. Among the three models, the maximum stress values found in anterior implants, posterior implants, and peri-implant bone were modle 3

PNS calculations for 3-D hypersonic corner flow with two turbulence models

NASA Technical Reports Server (NTRS)

Smith, Gregory E.; Liou, May-Fun; Benson, Thomas J.

1988-01-01

A three-dimensional parabolized Navier-Stokes code has been used as a testbed to investigate two turbulence models, the McDonald Camarata and Bushnell Beckwith model, in the hypersonic regime. The Bushnell Beckwith form factor correction to the McDonald Camarata mixing length model has been extended to three-dimensional flow by use of an inverse averaging of the resultant length scale contributions from each wall. Two-dimensional calculations are compared with experiment for Mach 18 helium flow over a 4-deg wedge. Corner flow calculations have been performed at Mach 11.8 for a Reynolds number of .67 x 10 to the 6th, based on the duct half-width, and a freestream stagnation temperature of 1750-deg Rankine.

Ferromagnetic coupling in the three-dimensional malonato-bridged gadoliniumIII complex [Gd2(mal)3(H2O)6] (H2mal = malonic acid).

PubMed

Hernández-Molina, María; Ruiz-Pérez, Catalina; López, Trinidad; Lloret, Francesc; Julve, Miguel

2003-09-08

The novel gadolinium(III) complex of formula [Gd(2)(mal)(3)(H(2)O)(6)] (1) (H(2)mal = 1,3-propanedioic acid) has been prepared and characterized by X-ray diffraction analysis. Crystal data for 1: monoclinic, space group I2/a, a = 11.1064(10) A, b = 12.2524(10) A, c =13.6098(2) A, beta = 92.925(10) degrees, U = 1849.5(3) A(3), Z = 4. Compound 1 is a three-dimensional network made up of malonate-bridged gadolinium(III) ions where the malonate exhibits two bridging modes, eta(5)-bidentate + unidentate and eta(3):eta(3) + bis(unidentate). The gadolinium atom is nine-coordinate with three water molecules and six malonate oxygen atoms from three malonate ligands forming a distorted monocapped square antiprism. The shortest metal-metal separations are 4.2763(3) A [through the oxo-carboxylate bridge] and 6.541(3) A [through the carboxylate in the anti-syn coordination mode]. The value of the angle at the oxo-carboxylate atom is 116.8(2) degrees. Variable-temperature magnetic susceptibility measurements reveal the occurrence of a significant ferromagnetic interaction through the oxo-carboxylate pathway (J = +0.048(1) cm(-1), H = -JS(Gd(1)) x S(Gd(1a))).

Efficient Mean Field Variational Algorithm for Data Assimilation (Invited)

NASA Astrophysics Data System (ADS)

Vrettas, M. D.; Cornford, D.; Opper, M.

2013-12-01

Data assimilation algorithms combine available observations of physical systems with the assumed model dynamics in a systematic manner, to produce better estimates of initial conditions for prediction. Broadly they can be categorized in three main approaches: (a) sequential algorithms, (b) sampling methods and (c) variational algorithms which transform the density estimation problem to an optimization problem. However, given finite computational resources, only a handful of ensemble Kalman filters and 4DVar algorithms have been applied operationally to very high dimensional geophysical applications, such as weather forecasting. In this paper we present a recent extension to our variational Bayesian algorithm which seeks the ';optimal' posterior distribution over the continuous time states, within a family of non-stationary Gaussian processes. Our initial work on variational Bayesian approaches to data assimilation, unlike the well-known 4DVar method which seeks only the most probable solution, computes the best time varying Gaussian process approximation to the posterior smoothing distribution for dynamical systems that can be represented by stochastic differential equations. This approach was based on minimising the Kullback-Leibler divergence, over paths, between the true posterior and our Gaussian process approximation. Whilst the observations were informative enough to keep the posterior smoothing density close to Gaussian the algorithm proved very effective on low dimensional systems (e.g. O(10)D). However for higher dimensional systems, the high computational demands make the algorithm prohibitively expensive. To overcome the difficulties presented in the original framework and make our approach more efficient in higher dimensional systems we have been developing a new mean field version of the algorithm which treats the state variables at any given time as being independent in the posterior approximation, while still accounting for their relationships in the mean solution arising from the original system dynamics. Here we present this new mean field approach, illustrating its performance on a range of benchmark data assimilation problems whose dimensionality varies from O(10) to O(10^3)D. We emphasise that the variational Bayesian approach we adopt, unlike other variational approaches, provides a natural bound on the marginal likelihood of the observations given the model parameters which also allows for inference of (hyper-) parameters such as observational errors, parameters in the dynamical model and model error representation. We also stress that since our approach is intrinsically parallel it can be implemented very efficiently to address very long data assimilation time windows. Moreover, like most traditional variational approaches our Bayesian variational method has the benefit of being posed as an optimisation problem therefore its complexity can be tuned to the available computational resources. We finish with a sketch of possible future directions.

Free-standing three-dimensional graphene/manganese oxide hybrids as binder-free electrode materials for energy storage applications.

PubMed

Zhu, Xiaoli; Zhang, Peng; Xu, Shan; Yan, Xingbin; Xue, Qunji

2014-07-23

Novel three-dimensional (3D) hybrid materials, i.e., free-standing 3D graphene-supported MnO2 nanosheets, are prepared by a simple and controllable solution-phase assembly process. Characterization results show that MnO2 nanosheets are uniformly anchored on a 3D graphene framework with strong adhesion and the integral hybrids show desirable mechanical strength. Such unique structure of 3D graphene/MnO2 hybrids thus provides the right characteristics of binder-free electrode materials and could enable the design of different kinds of high-performance energy storage devices. Especially, an advanced asymmetric supercapacitor is built by using a 3D graphene/MnO2 hybrid and a 3D graphene as two electrodes, and it is able to work reversibly in a full operation voltage region of 0-3.5 V in an ionic liquid electrolyte and thus exhibits a high energy density of 68.4 Wh/kg. As the cathode materials for Li-O2 and Li-MnO2 batteries, the 3D graphene/MnO2 hybrids exhibit outstanding performances, including good catalytic capability, high reversible capacity and desirable cycling stability. The results presented here may pave a way for new promising applications of such 3D graphene/MnO2 hybrids in advanced electrochemical energy storage devices.

Coupling Processes between Atmospheric Chemistry and Climate

NASA Technical Reports Server (NTRS)

Ko, Malcolm K. W.; Weisenstein, Debra K.; Shia, Run-Lie; Scott, Courtney J.; Sze, Nien Dak

1998-01-01

This is the fourth semi-annual report for NAS5-97039, covering the time period July through December 1998. The overall objective of this project is to improve the understanding of coupling processes between atmospheric chemistry and climate. Model predictions of the future distributions of trace gases in the atmosphere constitute an important component of the input necessary for quantitative assessments of global change. We will concentrate on the changes in ozone and stratospheric sulfate aerosol, with emphasis on how ozone in the lower stratosphere would respond to natural or anthropogenic changes. The key modeling tools for this work are the Atmospheric and Environmental Research (AER) two-dimensional chemistry-transport model, the AER two-dimensional stratospheric sulfate model, and the AER three-wave interactive model with full chemistry. For this six month period, we report on a modeling study of new rate constant which modify the NOx/NOy ratio in the lower stratosphere; sensitivity to changes in stratospheric water vapor in the future atmosphere; a study of N2O and CH4 observations which has allowed us to adjust diffusion in the 2-D CTM in order to obtain appropriate polar vortex isolation; a study of SF6 and age of air with comparisons of models and measurements; and a report on the Models and Measurements II effort.

Preparation and crystal structure of K/sub 2/Nb/sub 2/As/sub 2/O/sub 11/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faouzi Zid, M.; Jouini, T.; Juoini, N.

1988-06-01

K/sup 2/Nb/sub 2/As/sub 2/O/sub 11/ crystallizes in the monoclinic system, space group P21/a, with a = 10.342(6), b = 10.446(5), c = 9.971(4) A, ..beta.. = 96.72(4)/sup 0/, M = 589.86, V = 1069.8(5) A/sup 3/, Z = 4, rho = 3.67 g cm/sup -1/. The crystal structure was refined (105 variables) from 1782 independent reflections collected on a Philips PW 1100 automatic diffractometer with AgK anti ..cap alpha.. radiation. The final R index and weighted R/sub w/ index are 0.058 and 0.056, respectively. The structure consists of NbO/sub 6/ octahedra and AsO/sub 4/ tetrahedra sharing vertices, forming infinite chainsmore » (NbO/sub 6/-AsO/sub 4/)infinity parallel to the a axis. Two chains are linked together by Nb-O-Nb and Nb-O-As bonds. These double chains are connected by vertices, forming a three-dimensional network. The potassium atoms are located in tunnels parallel to the a axis.« less

Crystal structure of N-(1-allyl-3-chloro-4-eth-oxy-1H-indazol-5-yl)-4-meth-oxybenzene-sulfonamide.

PubMed

Chicha, Hakima; Rakib, El Mostapha; Bouissane, Latifa; Saadi, Mohamed; El Ammari, Lahcen

2014-09-01

In the title compound, C19H20ClN3O4S, the benzene ring is inclined to the indazole ring system (r.m.s. deviation = 0.014 Å) by 65.07 (8)°. The allyl and eth-oxy groups are almost normal to the indazole ring, as indicated by the respective torsion angles [N-N-C-C = 111.6 (2) and C-C-O-C = -88.1 (2)°]. In the crystal, mol-ecules are connected by N-H⋯N hydrogen bonds, forming helical chains propagating along [010]. The chains are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network.

A Three-Dimensional Multiscale Model for Gas Exchange in Fruit1[C][W][OA

PubMed Central

Ho, Quang Tri; Verboven, Pieter; Verlinden, Bert E.; Herremans, Els; Wevers, Martine; Carmeliet, Jan; Nicolaï, Bart M.

2011-01-01

Respiration of bulky plant organs such as roots, tubers, stems, seeds, and fruit depends very much on oxygen (O2) availability and often follows a Michaelis-Menten-like response. A multiscale model is presented to calculate gas exchange in plants using the microscale geometry of the tissue, or vice versa, local concentrations in the cells from macroscopic gas concentration profiles. This approach provides a computationally feasible and accurate analysis of cell metabolism in any plant organ during hypoxia and anoxia. The predicted O2 and carbon dioxide (CO2) partial pressure profiles compared very well with experimental data, thereby validating the multiscale model. The important microscale geometrical features are the shape, size, and three-dimensional connectivity of cells and air spaces. It was demonstrated that the gas-exchange properties of the cell wall and cell membrane have little effect on the cellular gas exchange of apple (Malus × domestica) parenchyma tissue. The analysis clearly confirmed that cells are an additional route for CO2 transport, while for O2 the intercellular spaces are the main diffusion route. The simulation results also showed that the local gas concentration gradients were steeper in the cells than in the surrounding air spaces. Therefore, to analyze the cellular metabolism under hypoxic and anoxic conditions, the microscale model is required to calculate the correct intracellular concentrations. Understanding the O2 response of plants and plant organs thus not only requires knowledge of external conditions, dimensions, gas-exchange properties of the tissues, and cellular respiration kinetics but also of microstructure. PMID:21224337

Self-Assembly Template Driven 3D Inverse Opal Microspheres Functionalized with Catalyst Nanoparticles Enabling a Highly Efficient Chemical Sensing Platform.

PubMed

Wang, Tianshuang; Can, Inci; Zhang, Sufang; He, Junming; Sun, Peng; Liu, Fangmeng; Lu, Geyu

2018-02-14

The design of semiconductor metal oxides (SMOs) with well-ordered porous structure has attracted tremendous attention owing to their larger specific surface area. Herein, three-dimensional inverse opal In 2 O 3 microspheres (3D-IO In 2 O 3 MSs) were fabricated through one-step ultrasonic spray pyrolysis (USP) which employed self-assembly sulfonated polystyrene (S-PS) spheres as a sacrificial template. The spherical pores observed in the 3D-IO In 2 O 3 MSs had diameters of about 4 and 80 nm. Subsequently, the catalytic palladium oxide nanoparticles (PdO NPs) were loaded on 3D-IO In 2 O 3 MSs via a simple impregnation method, and their gas sensing properties were investigated. In a comparison with pristine 3D-IO In 2 O 3 MSs, the 3D-IO PdO@In 2 O 3 MSs exhibited a 3.9 times higher response (R air /R gas = 50.9) to 100 ppm acetone at 250 °C and a good acetone selectivity. The detection limit for acetone could extend down to ppb level. Furthermore, the 3D-IO PdO@In 2 O 3 MSs-based sensor also possess good long-term stability. The extraordinary sensing performance can be attributed to the novel 3D periodic porous structure, highly three-dimensional interconnection, larger specific surface area, size-tunable (meso- and macroscale) bimodal pores, and PdO NP catalysts.

U(VI) uranyl cation-cation interactions in framework germanates.

PubMed

Morrison, Jessica M; Moore-Shay, Laura J; Burns, Peter C

2011-03-21

The isomorphous compounds NH(4)[(UO(6))(2)(UO(2))(9)(GeO(4))(GeO(3)(OH))] (1), K[(UO(6))(2)(UO(2))(9)(GeO(4))(GeO(3)(OH))] (2), Li(3)O[(UO(6))(2)(UO(2))(9)(GeO(4))(GeO(3)(OH))] (3), and Ba[(UO(6))(2)(UO(2))(9)(GeO(4))(2)] (4) were synthesized by hydrothermal reaction at 220 °C. The structures were determined using single crystal X-ray diffraction and refined to R(1) = 0.0349 (1), 0.0232 (2), 0.0236 (3), 0.0267 (4). Each are trigonal, P(3)1c. 1: a = 10.2525(5), c = 17.3972(13), V = 1583.69(16) Å(3), Z = 2; 2: a = 10.226(4), c = 17.150(9), V = 1553.1(12) Å(3), Z = 2; 3: a = 10.2668(5), c = 17.0558(11), V = 1556.94(15) Å(3), Z = 2; 4: a = 10.2012(5), c = 17.1570(12), V = 1546.23(15) Å(3), Z = 2. There are three symmetrically independent U sites in each structure, two of which correspond to typical (UO(2))(2+) uranyl ions and the other of which is octahedrally coordinated by six O atoms. One of the uranyl ions donates a cation-cation interaction, and accepts a different cation-cation interaction. The linkages between the U-centered polyhedra result in a relatively dense three-dimensional framework. Ge and low-valence sites are located within cavities in the framework of U-polyhedra. Chemical, thermal, and spectroscopic characterizations are provided.

Two novel FeII-oxalate architectures: Solvent-free synthesis, structures, thermal and magnetic studies

NASA Astrophysics Data System (ADS)

Li, Jin-Hua; Liu, Hui; Wei, Li; Wang, Guo-Ming

2015-10-01

Two novel FeII-oxalate framework with the formulas of [NH4][FeIILi3(C2O4)3] (1) and [NH4]2[FeII(C2O4)2]·H2O (2) have been prepared by an oxalic acid flux approach and structurally characterized by IR, elemental analysis, thermogravimetric analysis, single-crystal and powder X-ray diffraction. Heterometallic compound 1 displays a three-dimensional (3D) framework with a pto topology, while homometallic compound 2 features a pillar-layer architecture with a hms topology. Thermal analysis indicates that the two compounds can be stable up to 300 °C and 200 °C, respectively. Magnetic investigations suggest that the FeII ions in 1 and 2 exhibit weak magnetic exchange interactions.

Facile synthesis of novel two- and three-dimensional coordination polymers containing dialkyltin phosphonate-based tri/tetra-nuclear clusters with appended sulfonate groups.

PubMed

Shankar, Ravi; Jain, Archana; Singh, Atul Pratap; Kociok-Köhn, Gabriele; Molloy, Kieran C

2009-04-20

The coordination-driven self-assemblies of mixed-ligand dialkyltin derivatives, [(Et(2)Sn)(4) (O(2)P(OH)Me)(2)(O(3)PMe)(2)(OSO(2)Et)(2) x 2 H(2)O](n) 1, [(Et(2)Sn)(3)(O(3)PMe)(2)(OSO(2)Me)(2) x CHCl(3)](n) 2, and [(Me(2)Sn)(3)(O(3)PBu(t))(2)(OSO(2)Me)(2) x 2 CHCl(3)](n) 3 have been achieved by reacting the tin precursors, [R(2)Sn(OR(1))(OSO(2)R(1))](n) (R = Et, R(1) = Et (1a), Me (2a); R = Me, R(1) = Me (3a)) with an equimolar amount of methylphosphonic/t-butylphosphonic acid under mild conditions (rt, 8 h, CH(2)Cl(2)). These have been characterized by IR and multinuclear ((1)H, (13)C, (31)P, and (119)Sn) NMR spectroscopy as well as single crystal X-ray diffraction. The asymmetric unit of 1 is composed of a tetranuclear, Sn(4)(mu(2)-PO(2))(2)(mu(3)-PO(3))(2) core bearing an appended ethanesulfonate group on each terminal tin (Sn2) atom and two P(OH)...O hydrogen bonded water molecules. The ladder-like structural motif thus formed is extended into one-dimensional polymeric chains by virtue of bridging bidentate mode of the sulfonate groups. These chains are linked by O-H...O(S) hydrogen bonds involving H(2)O molecules and oxygen atoms of the sulfonate groups. The asymmetric units of 2 and 3 are composed of trinuclear tin clusters with a Sn(3)(mu(3)-PO(3))(2) core and two dangling methanesulfonate groups which are covalently bonded to the tin centers. The construction of three-dimensional self-assemblies is effected by variable bonding modes (mu(2), mu(3) in 2; mu(2) in 3) of the methanesulfonate groups. Both the structural motifs possess five- and six-coordinated tin atoms and form rectangular channels which are occupied by CHCl(3) molecules.

Modeling Three-Dimensional Flow in Confined Aquifers by Superposition of Both Two- and Three-Dimensional Analytic Functions

NASA Astrophysics Data System (ADS)

Haitjema, Henk M.

1985-10-01

A technique is presented to incorporate three-dimensional flow in a Dupuit-Forchheimer model. The method is based on superposition of approximate analytic solutions to both two- and three-dimensional flow features in a confined aquifer of infinite extent. Three-dimensional solutions are used in the domain of interest, while farfield conditions are represented by two-dimensional solutions. Approximate three- dimensional solutions have been derived for a partially penetrating well and a shallow creek. Each of these solutions satisfies the condition that no flow occurs across the confining layers of the aquifer. Because of this condition, the flow at some distance of a three-dimensional feature becomes nearly horizontal. Consequently, remotely from a three-dimensional feature, its three-dimensional solution is replaced by a corresponding two-dimensional one. The latter solution is trivial as compared to its three-dimensional counterpart, and its use greatly enhances the computational efficiency of the model. As an example, the flow is modeled between a partially penetrating well and a shallow creek that occur in a regional aquifer system.

Theory of superconductivity in a three-orbital model of Sr2RuO4

NASA Astrophysics Data System (ADS)

Wang, Q. H.; Platt, C.; Yang, Y.; Honerkamp, C.; Zhang, F. C.; Hanke, W.; Rice, T. M.; Thomale, R.

2013-10-01

In conventional and high transition temperature copper oxide and iron pnictide superconductors, the Cooper pairs all have even parity. As a rare exception, Sr2RuO4 is the first prime candidate for topological chiral p-wave superconductivity, which has time-reversal breaking odd-parity Cooper pairs known to exist before only in the neutral superfluid 3He. However, there are several key unresolved issues hampering the microscopic description of the unconventional superconductivity. Spin fluctuations at both large and small wave vectors are present in experiments, but how they arise and drive superconductivity is not yet clear. Spontaneous edge current is expected but not observed conclusively. Specific experiments point to highly band- and/or momentum-dependent energy gaps for quasiparticle excitations in the superconducting state. Here, by comprehensive functional renormalization group calculations with all relevant bands, we disentangle the various competing possibilities. In particular, we show the small wave vector spin fluctuations, driven by a single two-dimensional band, trigger p-wave superconductivity with quasi-nodal energy gaps.

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

NASA Astrophysics Data System (ADS)

van der Avoird, Ad; Szalewicz, Krzysztof

2008-01-01

The torsional levels of (H2O)3 and (D2O)3 were calculated in a restricted dimensionality (three-dimensional) model with several recently proposed water potentials. Comparison with the experimental data provides a critical test, not only of the pair interactions that have already been probed on the water dimer spectra, but also of the nonadditive three-body contributions to the potential. The purely ab initio CC-pol and HBB potentials that were previously shown to yield very accurate water dimer levels, also reproduce the trimer levels well when supplemented with an appropriate three-body interaction potential. The TTM2.1 potential gives considerably less good agreement with experiment. Also the semiempirical VRT(ASP-W)III potential, fitted to the water dimer vibration-rotation-tunneling levels, gives substantial disagreement with the measured water trimer levels, which shows that the latter probe the potential for geometries other than those probed by the dimer spectrum. Although the three-body nonadditive interactions significantly increase the stability of the water trimer, their effect on the torsional energy barriers and vibration-tunneling frequencies is less significant.

catena-Poly[[[4,6-bis-(2-pyrid-yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido].

PubMed

Cao, Man-Li

2011-06-01

The title compound, [Cu(C(13)H(8)N(5)O)Cl](n), has a chain structure parallel to [100] with Cu(2+) cations in a trigonal-bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C-H⋯O and C-H⋯Cl hydrogen bonds into a three-dimensional supra-molecular network.

Bibliography of Soviet Laser Developments, Number 76, March - April 1985.

DTIC Science & Technology

1986-06-01

515. Andreyeva, O.V.; Sukhanov , V.I.; Khazova, M.V. 0 * Experimental study on the optical characteristics of * developed layers for three-dimensional...holograms. ZNPFA, no. 6, 1985, 435-438. (RZFZA, 85/3L814). 516. Andreyeva, O.V.; Sukhanov , V.I.; Rhazova, M.V. 0 Relationship of the refractive index... Sukhanov , V.I.; Ashcheulov, Yu.V.; Petnikov, A.Ye. (GOI). Method of measuring values of the diffraction * efficiency of 3D phase holograms. OPMPA, no. 4

Evaluation of La0.6Sr0.4Co0.2Fe0.8O3-Gd0.1Ce0.9O1.95 composite cathode with three dimensional microstructure reconstruction

NASA Astrophysics Data System (ADS)

Kim, Y. T.; Jiao, Z.; Shikazono, N.

2017-02-01

In the present study, the polarization characteristics of La0.6Sr0.4Co0.2Fe0.8O3 (LSCF) - Gd0.1Ce0.9O1.95 (GDC) composite cathodes with different volume ratios were investigated. Samples with volume ratios of 20:80, 30:70, 50:50, 70:30 and 100:0 vol % were tested. The electrochemical impedance spectroscopy tests and current voltage curve measurements were carried out for the current densities from 0 to 0.2 Acm-2 with an interval of 0.05 Acm-2. The results showed that a volume ratio of LSCF:GDC = 30:70 composite cathode led to the lowest overpotential, and the overpotential increased in the order of 30:70, 50:50, 70:30, 100:0, 20:80 vol %. Three dimensional microstructures of composite cathodes were reconstructed and quantified by dual beam focused ion beam-scanning electron microscope (FIB-SEM). The results showed that neither LSCF surface area nor triple phase boundary (TPB) alone could explain the dependence of polarization characteristics on volume ratios. Current and electrochemical potential distributions were simulated by the Lattice Boltzmann method, in which both surface and TPB reactions were considered. Prediction considering both surface and TPB reactions could predict qualitatively the dependence of overpotentials on LSCF - GDC cathode composition.

Numerical Study of Damage Propagation and Dynamic Fracture in Sapphire

DTIC Science & Technology

2016-08-30

NOTICES Disclaimers The findings in this report are not to be construed as an official Department of the Army position unless so...package by using three- dimensional, 180 degrees (reflective) modeling and simulation. This study reports on the ability and the modification of...existing strength and failure material models of Al2O3 to be used as sapphire models for duplication of the experimental fracture and wave propagation in

Hydrothermal synthesis of zinc(II)-phosphonate coordination polymers with different dimensionality (0D, 2D, 3D) and dimensionality change in the solid phase (0D→3D) induced by temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fernández-Zapico, Eva; Montejo-Bernardo, Jose; Fernández-González, Alfonso

2015-05-15

Three new zinc(II) coordination polymers, [Zn(HO{sub 3}PCH{sub 2}CH{sub 2}COO)(C{sub 12}H{sub 8}N{sub 2})(H{sub 2}O)] (1), [Zn{sub 3}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2})](H{sub 2}O){sub 3.40} (2) and [Zn{sub 5}(HO{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(O{sub 3}PCH{sub 2}CH{sub 2}COO){sub 2}(C{sub 12}H{sub 8}N{sub 2}){sub 4}](H{sub 2}O){sub 0.32} (3), with different structural dimensionality (0D, 2D and 3D, respectively) have been prepared by hydrothermal synthesis, and their structures were determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic system (P2{sub 1}/c) forming discrete dimeric units bonded through H-bonds, while compounds 2 and 3 crystallize in the triclinic (P−1) and the monoclinic (C2/c) systems, respectively.more » Compound 3, showing three different coordination numbers (4, 5 and 6) for the zinc atoms, has also been obtained by thermal treatment of 1 (probed by high-temperature XRPD experiments). The crystalline features of these compounds, related to the coordination environments for the zinc atoms in each structure, provoke the increase of the relative fluorescence for 2 and 3, compared to the free phenanthroline. Thermal analysis (TG and DSC) and XPS studies have been also carried out for all compounds. - Graphical abstract: Three new coordination compounds of zinc with 2-carboxyethylphosphonic acid (H{sub 2}PPA) and phenanthroline have been obtained by hydrothermal synthesis. The crystalline structure depends on the different coordination environments of the zinc atoms (see two comparative Zn{sub 6}-moieties). The influence of the different coordination modes of H{sub 2}PPA with the central atom in all structures have been studied, being found new coordination modes for this ligand. Several compounds show a significant increase in relative fluorescence with respect to the free phenanthroline. - Highlights: • Compounds have been obtained modifying the reaction time and the rate of reagents. • Dimensionality and crystalline structure is a function of the zinc environments. • New coordination modes for 2-carboxyethylphosphonic acid are reported. • 3D-compound presents three different coordination environments for the zinc atoms. • Fluorescence properties are related to the structural dimensionality.« less

Structural variations and dielectric properties of (Bi1-xL ax ) 2Si O5 (0 ≤x ≤0.1 ): Polycrystallines synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses

NASA Astrophysics Data System (ADS)

Taniguchi, Hiroki; Tatewaki, Shingo; Yasui, Shintaro; Fujii, Yasuhiro; Yamaura, Jun-ichi; Terasaki, Ichiro

2018-04-01

This paper focuses on effects of isovalent La substitution on the crystal structure and dielectric properties of ferroelectric B i2Si O5 . Polycrystalline samples of (Bi1-xL ax ) 2Si O5 are synthesized by crystallization of Bi-Si-O and Bi-La-Si-O glasses with a composition range of 0 ≤x ≤0.1 . The crystal structure changes from monoclinic to tetragonal with increasing La-substitution rate x at room temperature. This structural variation stems from the change in orientation of Si O4 tetrahedra that form one-dimensional chains when they are in the ordered configuration, thus suggesting that lone-pair electrons play an important role in sustaining one-dimensional chains of Si O4 tetrahedra. Synchronizing with the disordering of Si O4 chains, ferroelectric phase transition temperature of (Bi1-xL ax ) 2Si O5 sharply decreases as x increases, and ferroelectricity finally vanishes at around x =0.03 . The present results demonstrate that lone-pair electrons of Bi play an important role in the ferroelectricity of B i2Si O5 through propping the ordered structure of one-dimensional Si O4 chains with stereochemical activity. Furthermore, an additional phase transition has been first discovered in the low-temperature region of (Bi1-xL ax ) 2Si O5 with x ≤0.01 , where the ordered one-dimensional Si O4 chains remain.

Influence of CeO2 addition on the preparation of foamed glass-ceramics from high-titanium blast furnace slag

NASA Astrophysics Data System (ADS)

Zhou, Hong-ling; Feng, Ke-qin; Chen, Chang-hong; Yan, Zi-di

2018-06-01

Foamed glass-ceramics doped with cerium oxide (CeO2) were successfully prepared from high-titanium blast furnace slag by one-step sintering. The influence of CeO2 addition (1.5wt%-3.5wt%) on the crystalline phases, microstructure, and properties of foamed glass-ceramics was studied. Results show that CeO2 improves the stability of the glass phase and changes the two-dimensional crystallization mechanism into three-dimensional one. XRD analysis indicates the presence of Ca(Mg, Fe)Si2O6 and Ca(Ti, Mg, Al)(Si, Al)2O6 in all sintered samples. Added with CeO2, TiCeO4 precipitates, and crystallinity increases, leading to increased thickness of pore walls and uniform pores. The comprehensive properties of foamed glass-ceramics are better than that of samples without CeO2. In particular, the sample added with a suitable amount of CeO2 (2.5wt%) exhibits bulk density that is similar to and compressive strength (14.9 MPa) that is more than twice of foamed glass-ceramics without CeO2.

A polymerized C60 coating enhancing interfacial stability at three-dimensional LiCoO2 in high-potential regime

NASA Astrophysics Data System (ADS)

Hudaya, Chairul; Halim, Martin; Pröll, Johannes; Besser, Heino; Choi, Wonchang; Pfleging, Wilhelm; Seifert, Hans Jürgen; Lee, Joong Kee

2015-12-01

The interfacial instabilities, including side reactions due to electrolyte decompositions and Cobalt (Co) dissolutions, are the main detrimental processes at LiCoO2 cathode when a high-voltage window (>4.2 V) is applied. Nevertheless, cycling the cathode with a voltage above 4.2 V would deliver an increased gravimetric capacity, which is desired for high power battery operation. To address these drawbacks, we demonstrate a synergistic approach by manufacturing the three-dimensional high-temperature LiCoO2 electrodes (3D HT-LCO) using laser-microstructuring, laser-annealing and subsequent coating with polymerized C60 thin films (C60@3D HT-LCO) by plasma-assisted thermal evaporation. The C60@3D HT-LCO cathode delivers higher initial discharge capacity compared to its theoretical value, i.e. 175 mA h g-1 at 0.1 C with cut-off voltage of 3.0-4.5 V. This cathode combines the advantages of the 3D electrode architecture and an advanced C60 coating/passivation concept leading to an improved electrochemical performance, due to an increased active surface area, a decreased charge transfer resistance, a prevented Co dissolution into the electrolyte and a suppressed side reaction and electrolyte decomposition. This work provides a novel solution for other cathode materials having similar concerns in high potential regimes for application in lithium-ion microbatteries.

The GEM-Mars general circulation model for Mars: Description and evaluation

NASA Astrophysics Data System (ADS)

Neary, L.; Daerden, F.

2018-01-01

GEM-Mars is a gridpoint-based three-dimensional general circulation model (GCM) of the Mars atmosphere extending from the surface to approximately 150 km based on the GEM (Global Environmental Multiscale) model, part of the operational weather forecasting and data assimilation system for Canada. After the initial modification for Mars, the model has undergone considerable changes. GEM-Mars is now based on GEM 4.2.0 and many physical parameterizations have been added for Mars-specific atmospheric processes and surface-atmosphere exchange. The model simulates interactive carbon dioxide-, dust-, water- and atmospheric chemistry cycles. Dust and water ice clouds are radiatively active. Size distributed dust is lifted by saltation and dust devils. The model includes 16 chemical species (CO2, Argon, N2, O2, CO, H2O, CH4, O3, O(1D), O, H, H2, OH, HO2, H2O2 and O2(a1Δg)) and has fully interactive photochemistry (15 reactions) and gas-phase chemistry (31 reactions). GEM-Mars provides a good simulation of the water and ozone cycles. A variety of other passive tracers can be included for dedicated studies, such as the emission of methane. The model has both a hydrostatic and non-hydrostatic formulation, and together with a flexible grid definition provides a single platform for simulations on a variety of horizontal scales. The model code is fully parallelized using OMP and MPI. Model results are evaluated by comparison to a selection of observations from instruments on the surface and in orbit, relating to atmosphere and surface temperature and pressure, dust and ice content, polar ice mass, polar argon, and global water and ozone vertical columns. GEM-Mars will play an integral part in the analysis and interpretation of data that is received by the NOMAD spectrometer on the ESA-Roskosmos ExoMars Trace Gas Orbiter. The present paper provides an overview of the current status and capabilities of the GEM-Mars model and lays the foundations for more in-depth studies in support of the NOMAD mission.

Crystal structure of langbeinite-related Rb0.743K0.845Co0.293Ti1.707(PO4)3.

PubMed

Strutynska, Nataliia Yu; Bondarenko, Marina A; Ogorodnyk, Ivan V; Baumer, Vyacheslav N; Slobodyanik, Nikolay S

2015-03-01

Potassium rubidium cobalt(II)/titanium(IV) tris-(orthophosphate), Rb0.743K0.845Co0.293Ti1.707(PO4)3, has been obtained using a high-temperature crystallization method. The obtained compound has a langbeinite-type structure. The three-dimensional framework is built up from mixed-occupied (Co/Ti(IV))O6 octa-hedra (point group symmetry .3.) and PO4 tetra-hedra. The K(+) and Rb(+) cations are statistically distributed over two distinct sites (both with site symmetry .3.) in the large cavities of the framework. They are surrounded by 12 O atoms.

Kelvin-Helmholtz instabilities as the source of inhomogeneous mixing in nova explosions.

PubMed

Casanova, Jordi; José, Jordi; García-Berro, Enrique; Shore, Steven N; Calder, Alan C

2011-10-19

Classical novae are thermonuclear explosions in binary stellar systems containing a white dwarf accreting material from a close companion star. They repeatedly eject 10(-4)-10(-5) solar masses of nucleosynthetically enriched gas into the interstellar medium, recurring on intervals of decades to tens of millennia. They are probably the main sources of Galactic (15)N, (17)O and (13)C. The origin of the large enhancements and inhomogeneous distribution of these species observed in high-resolution spectra of ejected nova shells has, however, remained unexplained for almost half a century. Several mechanisms, including mixing by diffusion, shear or resonant gravity waves, have been proposed in the framework of one-dimensional or two-dimensional simulations, but none has hitherto proven successful because convective mixing can only be modelled accurately in three dimensions. Here we report the results of a three-dimensional nuclear-hydrodynamic simulation of mixing at the core-envelope interface during nova outbursts. We show that buoyant fingering drives vortices from the Kelvin-Helmholtz instability, which inevitably enriches the accreted envelope with material from the outer white-dwarf core. Such mixing also naturally produces large-scale chemical inhomogeneities. Both the metallicity enhancement and the intrinsic dispersions in the abundances are consistent with the observed values.

TEMPEST: A three-dimensional time-dependence computer program for hydrothermal analysis: Volume 1, Numerical methods and input instructions: Revision 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trent, D.S.; Eyler, L.L.

TEMPEST offers simulation capabilities over a wide range of hydrothermal problems that are definable by input instructions. These capabilities are summarized by categories as follows: modeling capabilities; program control; and I/O control. 10 refs., 22 figs., 2 tabs. (LSP)

Crystal structure of Ca{sub 12}Al{sub 14}O{sub 32}Cl{sub 2} and luminescence properties of Ca{sub 12}Al{sub 14}O{sub 32}Cl{sub 2}:Eu{sup 2+}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwata, Tomoyuki; Haniuda, Masahide; Fukuda, Koichiro

2008-01-15

The crystal structure of Ca{sub 12}Al{sub 14}O{sub 32}Cl{sub 2} was determined from laboratory X-ray powder diffraction data (CuK{alpha}{sub 1}) using the Rietveld method, with the anisotropic displacement parameters being assigned for all atoms. The crystal structure is cubic (space group I4-bar 3d, Z=2) with lattice dimensions a=1.200950(5) nm and V=1.73211(1) nm{sup 3}. The reliability indices calculated from the Rietveld method were R{sub wp}=8.48% (S=1.21), R{sub p}=6.05%, R{sub B}=1.27% and R{sub F}=1.01%. The validity of the structural model was verified by the three-dimensional electron density distribution, the structural bias of which was reduced as much as possible using the maximum-entropy methods-basedmore » pattern fitting (MPF). The reliability indices calculated from the MPF were R{sub B}=0.75% and R{sub F}=0.56%. In the structural model there are one Ca site, two Al sites, two O sites and one Cl site. This compound is isomorphous with Ca{sub 12}Al{sub 10.6}Si{sub 3.4}O{sub 32}Cl{sub 5.4}. Europium-doped sample Ca{sub 12}Al{sub 14}O{sub 32}Cl{sub 2}:Eu{sup 2+} was prepared and the photoluminescence properties were presented. The excitation spectrum consisted of two wide bands, which were located at about 268 and 324 nm. The emission spectrum, when excited at 324 nm, resulted in indigo light with a peak at about 442 nm. - Graphical abstract: A portion of the crystal structure of Ca{sub 12}Al{sub 14}O{sub 32}Cl{sub 2} showing eight-membered AlO{sub 4} rings and Ca-Cl-Ca unit.« less

Two-dimensional magnesium oxide nanosheets reinforced epoxy nanocomposites for enhanced fracture toughness

NASA Astrophysics Data System (ADS)

Balguri, Praveen Kumar; Harris Samuel, D. G.; Guruvishnu, T.; Aditya, D. B.; Mahadevan, S. M.; Thumu, Udayabhaskararao

2018-01-01

Metal oxide nanoparticles have been used as excellent reinforcements to enhance mechanical properties of polymers, natural composites, and ceramics. To date, a major portion of metal oxides used as nanofillers is three dimensional spherical nanoparticles. In the last decade, two-dimensional (2D) materials such as graphene have been widely investigated to improve the mechanical and electrical properties of polymer materials. In this paper, 2D Magnesium oxide (MgO) nanosheets reinforced epoxy composites (0.1, 0.2 and 0.4 wt%) are fabricated and studied for their ability to resist the propagation of preexisting flaw by conducting fracture toughness test for K IC, critical stress intensity factor. This property is an important mechanical property for designing applications in various engineering technologies. Our results show that the MgO with 0.2 wt% is the optimized level to improve the fracture toughness of the epoxy polymer by 47%.

Control of the third dimension in copper-based square-lattice antiferromagnets

DOE PAGES

Goddard, Paul A.; Singleton, John; Franke, Isabel; ...

2016-03-25

Using a mixed-ligand synthetic scheme, we create a family of quasi-two-dimensional antiferromagnets, namely, [Cu(HF 2)(pyz) 2]ClO 4 [pyz = pyrazine], [CuL 2(pyz) 2](ClO 4) 2 [L = pyO = pyridine-N-oxide and 4-phpy-O = 4-phenylpyridine-N-oxide. These materials are shown to possess equivalent two-dimensional [Cu(pyz) 2] 2+ nearly square layers, but exhibit interlayer spacings that vary from 6.5713 to 16.777 Å, as dictated by the axial ligands. We present the structural and magnetic properties of this family as determined via x-ray diffraction, electron-spin resonance, pulsed- and quasistatic-field magnetometry and muon-spin rotation, and compare them to those of the prototypical two-dimensional magnetic polymermore » Cu(pyz) 2(ClO 4) 2. We find that, within the limits of the experimental error, the two-dimensional, intralayer exchange coupling in our family of materials remains largely unaffected by the axial ligand substitution, while the observed magnetic ordering temperature (1.91 K for the material with the HF 2 axial ligand, 1.70 K for the pyO and 1.63 K for the 4-phpy-O) decreases slowly with increasing layer separation. Despite the structural motifs common to this family and Cu(pyz) 2(ClO 4) 2, the latter has significantly stronger two-dimensional exchange interactions and hence a higher ordering temperature. Here, we discuss these results, as well as the mechanisms that might drive the long-range order in these materials, in terms of departures from the ideal S = 1/2 two-dimensional square-lattice Heisenberg antiferromagnet. In particular, we find that both spin-exchange anisotropy in the intralayer interaction and interlayer couplings (exchange, dipolar, or both) are needed to account for the observed ordering temperatures, with the intralayer anisotropy becoming more important as the layers are pulled further apart.« less

Control of the third dimension in copper-based square-lattice antiferromagnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goddard, Paul A.; Singleton, John; Franke, Isabel

Using a mixed-ligand synthetic scheme, we create a family of quasi-two-dimensional antiferromagnets, namely, [Cu(HF 2)(pyz) 2]ClO 4 [pyz = pyrazine], [CuL 2(pyz) 2](ClO 4) 2 [L = pyO = pyridine-N-oxide and 4-phpy-O = 4-phenylpyridine-N-oxide. These materials are shown to possess equivalent two-dimensional [Cu(pyz) 2] 2+ nearly square layers, but exhibit interlayer spacings that vary from 6.5713 to 16.777 Å, as dictated by the axial ligands. We present the structural and magnetic properties of this family as determined via x-ray diffraction, electron-spin resonance, pulsed- and quasistatic-field magnetometry and muon-spin rotation, and compare them to those of the prototypical two-dimensional magnetic polymermore » Cu(pyz) 2(ClO 4) 2. We find that, within the limits of the experimental error, the two-dimensional, intralayer exchange coupling in our family of materials remains largely unaffected by the axial ligand substitution, while the observed magnetic ordering temperature (1.91 K for the material with the HF 2 axial ligand, 1.70 K for the pyO and 1.63 K for the 4-phpy-O) decreases slowly with increasing layer separation. Despite the structural motifs common to this family and Cu(pyz) 2(ClO 4) 2, the latter has significantly stronger two-dimensional exchange interactions and hence a higher ordering temperature. Here, we discuss these results, as well as the mechanisms that might drive the long-range order in these materials, in terms of departures from the ideal S = 1/2 two-dimensional square-lattice Heisenberg antiferromagnet. In particular, we find that both spin-exchange anisotropy in the intralayer interaction and interlayer couplings (exchange, dipolar, or both) are needed to account for the observed ordering temperatures, with the intralayer anisotropy becoming more important as the layers are pulled further apart.« less

Control of the third dimension in copper-based square-lattice antiferromagnets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goddard, Paul A.; Singleton, John; Franke, Isabel

Using a mixed-ligand synthetic scheme, we create a family of quasi-two-dimensional antiferromagnets, namely, [Cu(HF2)(pyz)(2)]ClO4 [pyz = pyrazine], [CuL2(pyz)(2)](ClO4)(2) [L = pyO = pyridine-N-oxide and 4-phpy-O = 4-phenylpyridine-N-oxide. These materials are shown to possess equivalent two-dimensional [Cu(pyz)(2)](2+) nearly square layers, but exhibit interlayer spacings that vary from 6.5713 to 16.777 angstrom, as dictated by the axial ligands. We present the structural and magnetic properties of this family as determined via x-ray diffraction, electron-spin resonance, pulsed-and quasistatic-field magnetometry and muon-spin rotation, and compare them to those of the prototypical two-dimensional magnetic polymer Cu(pyz)(2)(ClO4)(2). We find that, within the limits of the experimentalmore » error, the two-dimensional, intralayer exchange coupling in our family of materials remains largely unaffected by the axial ligand substitution, while the observed magnetic ordering temperature (1.91 K for the material with the HF2 axial ligand, 1.70 K for the pyO and 1.63 K for the 4-phpy-O) decreases slowly with increasing layer separation. Despite the structural motifs common to this family and Cu(pyz)(2)(ClO4)(2), the latter has significantly stronger two-dimensional exchange interactions and hence a higher ordering temperature. We discuss these results, as well as the mechanisms that might drive the long-range order in these materials, in terms of departures from the ideal S = 1/2 two-dimensional square-lattice Heisenberg antiferromagnet. In particular, we find that both spin-exchange anisotropy in the intralayer interaction and interlayer couplings (exchange, dipolar, or both) are needed to account for the observed ordering temperatures, with the intralayer anisotropy becoming more important as the layers are pulled further apart.« less

Single step biotransformation of corn oil phytosterols to boldenone by a newly isolated Pseudomonas aeruginosa.

PubMed

Eisa, Mohamed; El-Refai, Heba; Amin, Magdy

2016-09-01

A new potent Pseudomonas aeruginosa isolate capable for biotransformation of corn oil phytosterol (PS) to 4-androstene-3, 17-dione (AD), testosterone (T) and boldenone (BOL) was identified by phenotypic analysis and 16S rRNA gene sequencing. Sequential statistical strategy was used to optimize the biotransformation process mainly concerning BOL using Factorial design and response surface methodology (RSM). The production of BOL in single step microbial biotransformation from corn oil phytosterols by P. aeruginosa was not previously reported. Results showed that the pH concentration of the medium, (NH 4 ) 2 SO 4 and KH 2 PO 4 were the most significant factors affecting BOL production. By analyzing the statistical model of three-dimensional surface plot, BOL production increased from 36.8% to 42.4% after the first step of optimization, and the overall biotransformation increased to 51.9%. After applying the second step of the sequential statistical strategy BOL production increased to 53.6%, and the overall biotransformation increased to 91.9% using the following optimized medium composition (g/l distilled water) (NH 4 ) 2 SO 4 , 2; KH 2 PO 4 , 4; Na 2 HPO 4 . 1; MgSO 4 ·7H 2 O, 0.3; NaCl, 0.1; CaCl 2 ·2H 2 O, 0.1; FeSO 4 ·7H 2 O, 0.001; ammonium acetate 0.001; Tween 80, 0.05%; corn oil 0.5%; 8-hydroxyquinoline 0.016; pH 8; 200 rpm agitation speed and incubation time 36 h at 30 °C. Validation experiments proved the adequacy and accuracy of model, and the results showed the predicted value agreed well with the experimental values.

Crystal structure of octane-1,8-diaminium 4,4′-(diazene-1,2-di­yl)dibenzoate monohydrate

PubMed Central

Elkin, Igor; Christopherson, Jan-Constantin; Borchers, Tristan H.; Barrett, Christopher J.

2018-01-01

The title salt, C8H22N2 2+·C14H8N2O4 2−·H2O, represents a pseudo-polymer ionic material, resulting from the self-organizing behavior of 4,4′-azinodibenzoate dianions and doubly protonated, 1,8-diaminium-octane cations in aqueous solution. The asymmetric unit consists of two halves of octane 1,8-diaminium cations (the complete cations are both generated by crystallographic inversion symmetry), a 4,4′-azinodibenzoate anion [dihedral angle between the aromatic rings = 10.22 (4)°] and a water mol­ecule of crystallization. One of the cations is in a fully extended linear conformation while the second one has a terminal C—C—C—N gauche conformation. In the crystal, the cations, anions and water mol­ecules are linked into a three-dimensional network via a complex pattern of charge-assisted N—H⋯O and O—H⋯O hydrogen bonds. PMID:29850100

Free-standing and porous hierarchical nanoarchitectures constructed with cobalt cobaltite nanowalls for supercapacitors with high specific capacitances

NASA Astrophysics Data System (ADS)

Xiao, Yuanhua; Zhang, Aiqin; Liu, Shaojun; Zhao, Jihong; Fang, Shaoming; Jia, Dianzeng; Li, Feng

2012-12-01

Free-standing and porous hierarchical nanoarchitectures constructed with cobalt cobaltite (Co3O4) nanowalls have been successfully synthesized in large scale by calcining three dimensional (3D) hierarchical nanostructures consisting of single crystalline cobalt carbonate hydroxide hydrate - Co(CO3)0.5(OH)·0.11H2O nanowalls prepared with a solvothermal method. The step-by-step decomposition of the precursor can generate porous Co3O4 nanowalls with BET surface area of 88.34 m2 g-1. The as-prepared Co3O4 nanoarchitectures show superior specific capacitance to the most Co3O4 supercapacitor electrode materials to date. After continuously cycled for 1000 times of charge-discharge at 4 A g-1, the supercapacitors can retain ca 92.3% of their original specific capacitances. The excellent performances of the devices can be attributed to the porous and hierarchical 3D nanostructure of the materials.

Crystal structure of 3-hy-droxy-methyl-1,2,3,4-tetra-hydro-isoquinolin-1-one.

PubMed

Caracelli, Ignez; Hino, Camila Lury; Zukerman-Schpector, Julio; Biaggio, Francisco Carlos; Tiekink, Edward R T

2015-08-01

In the title compound, C10H11NO2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. The heterocyclic ring in each mol-ecule has a screw-boat conformation, and the methyl-hydroxyl group occupies a position to one side of this ring with N-C-C-O torsion angles of -55.30 (15) (mol-ecule A) and -55.94 (16)° (mol-ecule B). In the crystal, O-H⋯O and N-H⋯O hydrogen bonding leads to 11-membered {⋯HNCO⋯HO⋯HNC2O} heterosynthons, involving three different mol-ecules, which are edge-shared to generate a supra-molecular chain along the a axis. Inter-actions of the type C-H⋯O provide additional stability to the chains, and link these into a three-dimensional architecture.

Crystal structure of 1,2,3,5-di-O-methyl­ene-α-d-xylo­furan­ose

PubMed Central

Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi

2015-01-01

The title compound, C7H10O5, was synthesized by reaction of d-xylose with paraformaldehyde. In the crystal, the central part of the mol­ecule consists of a five-membered C4O ring with an envelope conformation, with the methine C atom adjacent to the O atom being the flap. The protected O atoms of both cyclic acetal groups are oriented so that the four chiral C atoms of the furan­ose part show an R configuration. C—H⋯O hydrogen bonds are present between adjacent mol­ecules, generating a three-dimensional network. PMID:26594582

Current evaluation of the tripropellant concept

NASA Technical Reports Server (NTRS)

Zurawski, R. L.

1986-01-01

An analytical study was conducted to determine the specific-impulse advantages of adding metals to conventional liquid-bipropellant systems. These tripropellant systems theoretically offer higher specific impulse and increased propellant density compared with bipropellant systems. Metals considered were Be, Li, and Al. Bipropellant systems were H2/O2, N2H4/N2O4, RP-1/O2, and H2/F2. Thermochemical calculations were performed for sea-level expansion from 6.895-MN/sq. m. (1000-psia) chamber pressure over a wide range of mixture ratios and propellant compositions. Three-dimensional plots characterize the specific impulse of each tripropellant system. Technology issues pertinent to metallized propellant systems are discussed.

Laser Metalworking Technology Transfer.

DTIC Science & Technology

1986-01-01

TI 59 programmable calculator /printer...the .4 one-dimensional heat flow model and should not be used for low processing speed. The program is written for use on a Texas Instrument TI 59 programmable calculator with...speed range, and a three-dimensional model for the low speed ranges. The program is written for use on a Texas Instrument TI 59 . * programmable calculator

Diffuse optical correlation tomography of cerebral blood flow during cortical spreading depression in rat brain

NASA Astrophysics Data System (ADS)

Zhou, Chao; Yu, Guoqiang; Furuya, Daisuke; Greenberg, Joel; Yodh, Arjun; Durduran, Turgut

2006-02-01

Diffuse optical correlation methods were adapted for three-dimensional (3D) tomography of cerebral blood flow (CBF) in small animal models. The image reconstruction was optimized using a noise model for diffuse correlation tomography which enabled better data selection and regularization. The tomographic approach was demonstrated with simulated data and during in-vivo cortical spreading depression (CSD) in rat brain. Three-dimensional images of CBF were obtained through intact skull in tissues(~4mm) deep below the cortex.

Three Dimensional Object Recognition Using a Complex Autoregressive Model

DTIC Science & Technology

1993-12-01

3.4.2 Template Matching Algorithm ...................... 3-16 3.4.3 K-Nearest-Neighbor ( KNN ) Techniques ................. 3-25 3.4.4 Hidden Markov Model...Neighbor ( KNN ) Test Results ...................... 4-13 4.2.1 Single-Look 1-NN Testing .......................... 4-14 4.2.2 Multiple-Look 1-NN Testing...4-15 4.2.3 Discussion of KNN Test Results ...................... 4-15 4.3 Hidden Markov Model (HMM) Test Results

System for generating two-dimensional masks from a three-dimensional model using topological analysis

DOEpatents

Schiek, Richard [Albuquerque, NM

2006-06-20

A method of generating two-dimensional masks from a three-dimensional model comprises providing a three-dimensional model representing a micro-electro-mechanical structure for manufacture and a description of process mask requirements, reducing the three-dimensional model to a topological description of unique cross sections, and selecting candidate masks from the unique cross sections and the cross section topology. The method further can comprise reconciling the candidate masks based on the process mask requirements description to produce two-dimensional process masks.

Molecular beam epitaxy of three-dimensional Dirac material Sr3PbO

NASA Astrophysics Data System (ADS)

Samal, D.; Nakamura, H.; Takagi, H.

2016-07-01

A series of anti-perovskites including Sr3PbO are recently predicted to be a three-dimensional Dirac material with a small mass gap, which may be a topological crystalline insulator. Here, we report the epitaxial growth of Sr3PbO thin films on LaAlO3 using molecular beam epitaxy. X-ray diffraction indicates (001) growth of Sr3PbO, where [110] of Sr3PbO matches [100] of LaAlO3. Measurements of the Sr3PbO films with parylene/Al capping layers reveal a metallic conduction with p-type carrier density of ˜1020 cm-3. The successful growth of high quality Sr3PbO film is an important step for the exploration of its unique topological properties.

Structure of complexes of uranyl succinate with carbamide and dimethylurea

NASA Astrophysics Data System (ADS)

Serezhkina, L. B.; Grigor'ev, M. S.; Seliverstova, N. V.; Serezhkin, V. N.

2017-09-01

Three new succinate-containing complexes of uranyl with carbamide ( Urea) and N,N'-dimethylurea ( s-Dmur) are synthesized and studied by IR spectroscopy and X-ray diffraction. Structures of the same type, [UO2( Urea)4(H2O)][(UO2)2(C4H4O4)3] · 3H2O and [UO2( Urea)4(H2O)][(UO2)2(C4H4O4)3] · 2 Urea contain two sorts of uranium-containing complex groups, namely, mononuclear [UO2( Urea)4(H2O)]2+ cations and two-dimensional [(UO2)2(C4H4O4)3]2- anions described by crystal-chemical formulas AM 5 1 and A 2 Q 3 02, respectively ( A = UO2 2+, M 1 = Urea or H2O, Q 02 = C4H4O4 2-), and differ only in the nature of noncoordinated molecules—water and carbamide. The main structural groups of the [(UO2)2(C4H4O4)2( s-Dmur)3] crystals are [(UO2)2(C4H4O4)2( s-Dmur)3] chains belonging to the A 2 Q 2 02 M 3 1 ( A = UO2 2+, Q 02 = C4H4O4 2-, M 1 = s-Dmur) crystal-chemical group. Specific features of intermolecular interactions in the crystal structures are revealed using the Voronoi-Dirichlet method of molecular polyhedra.

9-(3,4-Dimeth­oxy­phen­yl)-3,4,5,6,7,9-hexa­hydroxanthene-1,8(2H)-dione

PubMed Central

Mehdi, Sayed Hasan; Hashim, Rokiah; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun

2011-01-01

In the title compound, C21H22O5, the mean planes of the pyran and dimeth­oxy­phenyl rings are nearly perpendicular to one another, with the dihedral angle between them being 88.21 (8)°. The pyran ring adopts a boat conformation whereas the two fused cyclo­hexane rings adopt envelope conformations. In the crystal, mol­ecules are linked into a three-dimensional network by inter­molecular C—H⋯O hydrogen bonds. PMID:21754824

A finite element conjugate gradient FFT method for scattering

NASA Technical Reports Server (NTRS)

Collins, Jeffery D.; Zapp, John; Hsa, Chang-Yu; Volakis, John L.

1990-01-01

An extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation (FFT) is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. By virtue of the finite element method, the algorithm is applicable to structures of arbitrary material composition. Several improvements to the two dimensional algorithm are also described. These include: (1) modifications for terminating the mesh at circular boundaries without distorting the convolutionality of the boundary integrals; (2) the development of nonproprietary mesh generation routines for two dimensional applications; (3) the development of preprocessors for interfacing SDRC IDEAS with the main algorithm; and (4) the development of post-processing algorithms based on the public domain package GRAFIC to generate two and three dimensional gray level and color field maps.

Model parameter extraction of lateral propagating surface acoustic waves with coupling on SiO2/grating/LiNbO3 structure

NASA Astrophysics Data System (ADS)

Zhang, Benfeng; Han, Tao; Li, Xinyi; Huang, Yulin; Omori, Tatsuya; Hashimoto, Ken-ya

2018-07-01

This paper investigates how lateral propagation of Rayleigh and shear horizontal (SH) surface acoustic waves (SAWs) changes with rotation angle θ and SiO2 and electrode thicknesses, h SiO2 and h Cu, respectively. The extended thin plate model is used for purpose. First, the extraction method is presented for determining parameters appearing in the extended thin plate model. Then, the model parameters are expressed in polynomials in terms of h SiO2, h Cu, and θ. Finally, a piston mode structure without phase shifters is designed using the extracted parameters. The possible piston mode structures can be searched automatically by use of the polynomial expression. The resonance characteristics are analyzed by both the extended thin plate model and three-dimensional (3D) finite element method (FEM). Agreement between the results of both methods confirms validity and effectiveness of the parameter extraction process and the design technique.

Crystal structures of 4-meth-oxy-N-(4-methyl-phenyl)benzene-sulfonamide and N-(4-fluoro-phenyl)-4-meth-oxy-benzene-sulfonamide.

PubMed

Rodrigues, Vinola Z; Preema, C P; Naveen, S; Lokanath, N K; Suchetan, P A

2015-11-01

Crystal structures of two N-(ar-yl)aryl-sulfonamides, namely, 4-meth-oxy-N-(4-methyl-phen-yl)benzene-sulfonamide, C14H15NO3S, (I), and N-(4-fluoro-phen-yl)-4-meth-oxy-benzene-sulfonamide, C13H12FNO3S, (II), were determined and analyzed. In (I), the benzene-sulfonamide ring is disordered over two orientations, in a 0.516 (7):0.484 (7) ratio, which are inclined to each other at 28.0 (1)°. In (I), the major component of the sulfonyl benzene ring and the aniline ring form a dihedral angle of 63.36 (19)°, while in (II), the planes of the two benzene rings form a dihedral angle of 44.26 (13)°. In the crystal structure of (I), N-H⋯O hydrogen bonds form infinite C(4) chains extended in [010], and inter-molecular C-H⋯πar-yl inter-actions link these chains into layers parallel to the ab plane. The crystal structure of (II) features N-H⋯O hydrogen bonds forming infinite one dimensional C(4) chains along [001]. Further, a pair of C-H⋯O inter-molecular inter-actions consolidate the crystal packing of (II) into a three-dimensional supra-molecular architecture.

Crystal structures of Sr(ClO4)2·3H2O, Sr(ClO4)2·4H2O and Sr(ClO4)2·9H2O

PubMed Central

Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang

2014-01-01

The title compounds, strontium perchlorate trihydrate {di-μ-aqua-aquadi-μ-perchlorato-strontium, [Sr(ClO4)2(H2O)3]n}, strontium perchlorate tetra­hydrate {di-μ-aqua-bis­(tri­aqua­diperchloratostrontium), [Sr2(ClO4)4(H2O)8]} and strontium perchlorate nona­hydrate {hepta­aqua­diperchloratostrontium dihydrate, [Sr(ClO4)2(H2O)7]·2H2O}, were crystallized at low temperatures according to the solid–liquid phase diagram. The structures of the tri- and tetra­hydrate consist of Sr2+ cations coordinated by five water mol­ecules and four O atoms of four perchlorate tetra­hedra in a distorted tricapped trigonal–prismatic coordination mode. The asymmetric unit of the trihydrate contains two formula units. Two [SrO9] polyhedra in the trihydrate are connected by sharing water mol­ecules and thus forming chains parallel to [100]. In the tetra­hydrate, dimers of two [SrO9] polyhedra connected by two sharing water mol­ecules are formed. The structure of the nona­hydrate contains one Sr2+ cation coordinated by seven water mol­ecules and by two O atoms of two perchlorate tetra­hedra (point group symmetry ..m), forming a tricapped trigonal prism (point group symmetry m2m). The structure contains additional non-coordinating water mol­ecules, which are located on twofold rotation axes. O—H⋯O hydrogen bonds between the water mol­ecules as donor and ClO4 tetra­hedra and water mol­ecules as acceptor groups lead to the formation of a three-dimensional network in each of the three structures. PMID:25552979

Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymeth­yl)-4H-1,2,4-triazol-3-yl]sulfan­yl}acetate

PubMed Central

Bahoussi, Rawia Imane; Djafri, Ahmed; Djafri, Ayada

2017-01-01

In the title compound, C18H20N4O3S, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds, forming the three-dimensional supra­molecular packing. π–π stacking between the quinoline ring systems of neighbouring mol­ecules is also observed, the centroid-to-centroid distance being 3.6169 (6) Å. Hirshfeld surface (HS) analyses were performed. PMID:28217336

Three-dimensional modeling of n+-nu-n+ and p+-pi-p+ semiconducting devices for analog ULSI microelectronics

NASA Astrophysics Data System (ADS)

Gillet, Jean-Numa; Degorce, Jean-Yves; Belisle, Jonathan; Meunier, Michel

2004-03-01

Three-dimensional modeling of n^+-ν -n^+ and p^+-π -p^+ semiconducting devices for analog ULSI microelectronics Jean-Numa Gillet,^a,b Jean-Yves Degorce,^a Jonathan Bélisle^a and Michel Meunier.^a,c ^a École Polytechnique de Montréal, Dept. of Engineering Physics, CP 6079, Succ. Centre-vile, Montréal, Québec H3C 3A7, Canada. ^b Corresponding author. Email: Jean-Numa.Gillet@polymtl.ca ^c Also with LTRIM Technologies, 140-440, boul. A.-Frappier, Laval, Québec H7V 4B4, Canada. We present for the first time three-dimensional (3-D) modeling of n^+-ν -n^+ and p^+-π -p^+ semiconducting resistors, which are fabricated by laser-induced doping in a gateless MOSFET and present significant applications for analog ULSI microelectronics. Our modeling software is made up of three steps. The two first concerns modeling of a new laser-trimming fabrication process. With the molten-silicon temperature distribution obtained from the first, we compute in the second the 3-D dopant distribution, which creates the electrical link through the device gap. In this paper the emphasis is on the third step, which concerns 3-D modeling of the resistor electronic behavior with a new tube multiplexing algorithm (TMA). The device current-voltage (I-V) curve is usually obtained by solving three coupled partial differential equations with a finite-element method. A 3-D device as our resistor cannot be modeled with this classical method owing to its prohibitive computational cost in three dimensions. This problem is however avoided by our TMA, which divides the 3-D device into one-dimensional (1-D) multiplexed tubes. In our TMA 1-D systems of three ordinary differential equations are solved to determine the 3-D device I-V curve, which substantially increases computation speed compared with the classical method. Numerical results show a good agreement with experiments.

Three-dimensional MoO2 nanotextiles assembled from elongated nanowires as advanced anode for Li ion batteries

NASA Astrophysics Data System (ADS)

Xu, Guoqing; Liu, Ping; Ren, Yurong; Huang, Xiaobing; Peng, Zhiguang; Tang, Yougen; Wang, Haiyan

2017-09-01

The fabrication of an ideal electrode architecture consisting of robust three dimensional (3D) nanowire networks have gained special interest for energy storage applications owing to the integrated advantages of nanostructures and microstructures. In this work, 3D MoO2 nanotextiles assembled from highly interconnected elongated nanowires are successfully prepared by a facile stirring assisted hydrothermal method and followed by an annealing process. In addition, a methylbenzene/water biphasic reaction system is involved in the hydrothermal process. When used as an anode material in Li ion batteries (LIBs), this robust MoO2 nanotextiles exhibit a high reversible capacity (860.4 mAh g-1 at 300 mA g-1), excellent cycling performance (89% capacity retention after 160 cycles) and rate capability (577 mAh g-1 at 2000 mA g-1). Various synthetic factors to the fabrication of 3D nanotextiles structure are discussed here and this design of 3D network structures may be extended to the preparation of other functional nanomaterials.

Engineering Surface Critical Behavior of (2 +1 )-Dimensional O(3) Quantum Critical Points

NASA Astrophysics Data System (ADS)

Ding, Chengxiang; Zhang, Long; Guo, Wenan

2018-06-01

Surface critical behavior (SCB) refers to the singularities of physical quantities on the surface at the bulk phase transition. It is closely related to and even richer than the bulk critical behavior. In this work, we show that three types of SCB universality are realized in the dimerized Heisenberg models at the (2 +1 )-dimensional O(3) quantum critical points by engineering the surface configurations. The ordinary transition happens if the surface is gapped in the bulk disordered phase, while the gapless surface state generally leads to the multicritical special transition, even though the latter is precluded in classical phase transitions because the surface is in the lower critical dimension. An extraordinary transition is induced by the ferrimagnetic order on the surface of the staggered Heisenberg model, in which the surface critical exponents violate the results of the scaling theory and thus seriously challenge our current understanding of extraordinary transitions.

7-Chloro-4-[(7-chloro­quinolin-4-yl)sulfan­yl]quinoline dihydrate

PubMed Central

Wardell, James L.; Tiekink, Edward R. T.

2012-01-01

In the title thio­ether dihydrate, C18H10Cl2N2S·2H2O, the S-bound quinolinyl residues are almost orthogonal, forming a dihedral angle of 72.36 (4)°. In the crystal, the four water mol­ecules are connected via an eight-membered {⋯OH}4 synthon with each of the four pendent water H atoms hydrogen bonded to a pyridine N atom to stabilize a three-dimensional architecture. PMID:22589973

Estimation and Validation of \\delta18O Global Distribution with Rayleigh-type two Dimensional Isotope Circulation Model

NASA Astrophysics Data System (ADS)

Yoshimura, K.; Oki, T.; Ohte, N.; Kanae, S.; Ichiyanagi, K.

2004-12-01

A simple water isotope circulation model on a global scale that includes a Rayleigh equation and the use of _grealistic_h external meteorological forcings estimates short-term variability of precipitation 18O. The results are validated by Global Network of Isotopes in Precipitation (GNIP) monthly observations and by daily observations at three sites in Thailand. This good agreement highlights the importance of large scale transport and mixing of vapor masses as a control factor for spatial and temporal variability of precipitation isotopes, rather than in-cloud micro processes. It also indicates the usefulness of the model and the isotopes observation databases for evaluation of two-dimensional atmospheric water circulation fields in forcing datasets. In this regard, two offline simulations for 1978-1993 with major reanalyses, i.e. NCEP and ERA15, were implemented, and the results show that, over Europe ERA15 better matched observations at both monthly and interannual time scales, mainly owing to better precipitation fields in ERA15, while in the tropics both produced similarly accurate isotopic fields. The isotope analyses diagnose accuracy of two-dimensional water circulation fields in datasets with a particular focus on precipitation processes.

An integrated approach to reservoir modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Donaldson, K.

1993-08-01

The purpose of this research is to evaluate the usefulness of the following procedural and analytical methods in investigating the heterogeneity of the oil reserve for the Mississipian Big Injun Sandstone of the Granny Creek field, Clay and Roane counties, West Virginia: (1) relational database, (2) two-dimensional cross sections, (3) true three-dimensional modeling, (4) geohistory analysis, (5) a rule-based expert system, and (6) geographical information systems. The large data set could not be effectively integrated and interpreted without this approach. A relational database was designed to fully integrate three- and four-dimensional data. The database provides an effective means for maintainingmore » and manipulating the data. A two-dimensional cross section program was designed to correlate stratigraphy, depositional environments, porosity, permeability, and petrographic data. This flexible design allows for additional four-dimensional data. Dynamic Graphics[sup [trademark

In-situ Measurements of Ozone Production Rates and Comparisons to Model-derived Production Rates During the Houston, TX and Denver, CO DISCOVER-AQ Campaigns

NASA Astrophysics Data System (ADS)

Baier, B. C.; Brune, W. H.; Miller, D. O.; Lefer, B. L.

2015-12-01

Tropospheric ozone (O3) is a secondary pollutant that has harmful effects on human and plant life. The climate and urban emissions in Houston, TX and Denver, CO can be conducive for significant ozone production and thus, high ozone events. Tighter government strategies for ozone mitigation have been proposed, which involve reducing the current EPA eight-hour ozone standard from 75 ppb to 65-70 ppb. These strategies rely on the reduction of ozone precursors in order to decrease the ozone production rate, P(O3). The changes in the ozone concentration at a certain location are dependent upon P(O3), so decreasing P(O3) can decrease ozone levels provided that it has not been transported from other areas. Air quality models test reduction strategies before they are implemented, locate ozone sources, and predict ozone episodes. Traditionally, P(O3) has been calculated by models. However, large uncertainties in model emissions inventories, chemical mechanisms, and meteorology can reduce confidence in this approach. A new instrument, the Measurement of Ozone Production Sensor (MOPS) directly measures P(O3) and can provide an alternate approach to determining P(O3). An updated version of the Penn State MOPS (MOPSv2.0) was deployed to Houston, TX and Denver, CO as a part of NASA's DISCOVER-AQ field campaign in the summers of 2013 and 2014, respectively. We present MOPS directly-measured P(O3) rates from these areas, as well as comparisons to zero-dimensional and three-dimensional modeled P(O3) using the RACM2 and MCMv2.2 mechanisms. These comparisons demonstrate the potential of the MOPS to test and evaluate model-derived P(O3), to advance the understanding of model chemical mechanisms, and to improve predictions of high ozone events.

Three-dimensional structure of homodimeric cholesterol esterase-ligand complex at 1.4 Å resolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pletnev, V.; Addlagatta, A.; Wawrzak, Z.

2010-03-08

The three-dimensional structure of a Candida cylindracea cholesterol esterase (ChE) homodimer (534 x 2 amino acids) in complex with a ligand of proposed formula C{sub 23}H{sub 48}O{sub 2} has been determined at 1.4 {angstrom} resolution in space group P1 using synchrotron low-temperature data. The structure refined to R = 0.136 and R{sub free} = 0.169 and has revealed new stereochemical details in addition to those detected for the apo- and holo-forms at 1.9 and 2.0 {angstrom} resolution, respectively [Ghosh et al. (1995), Structure, 3, 279-288]. The cholesterol esterase structure is a dimer with four spatially separated interfacial contact areas andmore » two symmetry-related pairs of openings to an internal intradimer cavity. Hydrophobic active-site gorges in each subunit face each other across a central interfacial cavity. The ChE subunits have carbohydrate chains attached to their Asn314 and Asn351 residues, with two ordered N-acetyl-D-glucosoamine moieties visible at each site. The side chains of 14 residues have two alternative conformations with occupancy values of 0.5 {+-} 0.2. For each subunit the electron density in the enzyme active-site gorge is well modeled by a C{sub 23}-chain fatty acid.« less

Analysis of the Three-Dimensional Vector FAÇADE Model Created from Photogrammetric Data

NASA Astrophysics Data System (ADS)

Kamnev, I. S.; Seredovich, V. A.

2017-12-01

The results of the accuracy assessment analysis for creation of a three-dimensional vector model of building façade are described. In the framework of the analysis, analytical comparison of three-dimensional vector façade models created by photogrammetric and terrestrial laser scanning data has been done. The three-dimensional model built from TLS point clouds was taken as the reference one. In the course of the experiment, the three-dimensional model to be analyzed was superimposed on the reference one, the coordinates were measured and deviations between the same model points were determined. The accuracy estimation of the three-dimensional model obtained by using non-metric digital camera images was carried out. Identified façade surface areas with the maximum deviations were revealed.

Multilayer Dye Aggregation at Dye/TiO2 Interface via π…π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis.

PubMed

Zhang, Lei; Liu, Xiaogang; Rao, Weifeng; Li, Jingfa

2016-10-21

Multilayer dye aggregation at the dye/TiO 2 interface of dye-sensitized solar cells is probed via first principles calculations, using p-methyl red azo dye as an example. Our calculations suggest that the multilayer dye aggregates at the TiO 2 surface can be stabilized by π…π stacking and hydrogen bond interactions. Compared with previous two-dimensional monolayer dye/TiO 2 model, the multilayer dye aggregation model proposed in this study constructs a three-dimensional multilayer dye/TiO 2 interfacial structure, and provides a better agreement between experimental and computational results in dye coverage and dye adsorption energy. In particular, a dimer forms by π…π stacking interactions between two neighboring azo molecules, while one of them chemisorbs on the TiO 2 surface; a trimer may form by introducing one additional azo molecule on the dimer through a hydrogen bond between two carboxylic acid groups. Different forms of multilayer dye aggregates, either stabilized by π…π stacking or hydrogen bond, exhibit varied optical absorption spectra and electronic properties. Such variations could have a critical impact on the performance of dye sensitized solar cells.

Multilayer Dye Aggregation at Dye/TiO2 Interface via π…π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis

PubMed Central

Zhang, Lei; Liu, Xiaogang; Rao, Weifeng; Li, Jingfa

2016-01-01

Multilayer dye aggregation at the dye/TiO2 interface of dye-sensitized solar cells is probed via first principles calculations, using p-methyl red azo dye as an example. Our calculations suggest that the multilayer dye aggregates at the TiO2 surface can be stabilized by π…π stacking and hydrogen bond interactions. Compared with previous two-dimensional monolayer dye/TiO2 model, the multilayer dye aggregation model proposed in this study constructs a three-dimensional multilayer dye/TiO2 interfacial structure, and provides a better agreement between experimental and computational results in dye coverage and dye adsorption energy. In particular, a dimer forms by π…π stacking interactions between two neighboring azo molecules, while one of them chemisorbs on the TiO2 surface; a trimer may form by introducing one additional azo molecule on the dimer through a hydrogen bond between two carboxylic acid groups. Different forms of multilayer dye aggregates, either stabilized by π…π stacking or hydrogen bond, exhibit varied optical absorption spectra and electronic properties. Such variations could have a critical impact on the performance of dye sensitized solar cells. PMID:27767196

Semi-volatile organic compounds at the leaf/atmosphere interface: numerical simulation of dispersal and foliar uptake.

PubMed

Riederer, Markus; Daiss, Andreas; Gilbert, Norbert; Köhle, Harald

2002-08-01

The behaviour of (semi-)volatile organic compounds at the interface between the leaf surface and the atmosphere was investigated by finite-element numerical simulation. Three model systems with increasing complexity and closeness to the real situation were studied. The three-dimensional model systems were translated into appropriate grid structures and diffusive and convective transport in the leaf/atmosphere interface was simulated. Fenpropimorph (cis-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine) and Kresoxim-methyl ((E)-methyl-2-methoxyimino-2-[2-(o-tolyloxy-methyl)phenyl] acetate) were used as model compounds. The simulation showed that under still and convective conditions the vapours emitted by a point source rapidly form stationary envelopes around the leaves. Vapour concentrations within these unstirred layers depend on the vapour pressure of the compound in question and on its affinity to the lipoid surface layers of the leaf (cuticular waxes, cutin). The rules deduced from the numerical simulation of organic vapour behaviour in the leaf/atmosphere interface are expected to help in assessing how (semi-)volatile plant products (e.g. hormones, pheromones, secondary metabolites) and xenobiotics (e.g. pesticides, pollutants) perform on plant surfaces.

Low-Cost and High-Productivity Three-Dimensional Nanocapacitors Based on Stand-Up ZnO Nanowires for Energy Storage.

PubMed

Wei, Lei; Liu, Qi-Xuan; Zhu, Bao; Liu, Wen-Jun; Ding, Shi-Jin; Lu, Hong-Liang; Jiang, Anquan; Zhang, David Wei

2016-12-01

Highly powered electrostatic capacitors based on nanostructures with a high aspect ratio are becoming critical for advanced energy storage technology because of their high burst power and energy storage capability. We report the fabrication process and the electrical characteristics of high capacitance density capacitors with three-dimensional solid-state nanocapacitors based on a ZnO nanowire template. Stand-up ZnO nanowires are grown face down on p-type Si substrates coated with a ZnO seed layer using a hydrothermal method. Stacks of AlZnO/Al2O3/AlZnO are then deposited sequentially on the ZnO nanowires using atomic layer deposition. The fabricated capacitor has a high capacitance density up to 92 fF/μm(2) at 1 kHz (around ten times that of the planar capacitor without nanowires) and an extremely low leakage current density of 3.4 × 10(-8) A/cm(2) at 2 V for a 5-nm Al2O3 dielectric. Additionally, the charge-discharge characteristics of the capacitor were investigated, indicating that the resistance-capacitance time constants were 550 ns for both the charging and discharging processes and the time constant was not dependent on the voltage. This reflects good power characteristics of the fabricated capacitors. Therefore, the current work provides an exciting strategy to fabricate low-cost and easily processable, high capacitance density capacitors for energy storage.

Three-dimensional visualization of geographical terrain data using temporal parallax difference induction

NASA Astrophysics Data System (ADS)

Mayhew, Christopher A.; Mayhew, Craig M.

2009-02-01

Vision III Imaging, Inc. (the Company) has developed Parallax Image Display (PIDTM) software tools to critically align and display aerial images with parallax differences. Terrain features are rendered obvious to the viewer when critically aligned images are presented alternately at 4.3 Hz. The recent inclusion of digital elevation models in geographic data browsers now allows true three-dimensional parallax to be acquired from virtual globe programs like Google Earth. The authors have successfully developed PID methods and code that allow three-dimensional geographical terrain data to be visualized using temporal parallax differences.

Supramolecular complexes of Co(II), Ni(II) and Zn(II) p-hydroxybenzoates with caffeine: Synthesis, spectral characterization and crystal structure

NASA Astrophysics Data System (ADS)

Taşdemir, Erdal; Özbek, Füreya Elif; Sertçelik, Mustafa; Hökelek, Tuncer; Çelik, Raziye Çatak; Necefoğlu, Hacali

2016-09-01

Three novel complexes Co(II), Ni(II) and Zn(II) containing p-hydroxybenzoates and caffeine ligands were synthesized and characterized by elemental analysis, FT-IR and UV-vis Spectroscopy, molar conductivity and single crystal X-ray diffraction methods. The thermal properties of the synthesized complexes were investigated by TGA/DTA. The general formula of the complexes is [M(HOC6H4COO)2(H2O)4]·2(C8H10N4O2)·8H2O (where: M: Co, Ni and Zn). The IR studies showed that carboxylate groups of p-hydroxybenzoate ligands have monodentate coordination mode. The M2+ ions are octahedrally coordinated by two p-hydroxybenzoate ligands, four water molecules leading to an overall MO6 coordination environment. The medium-strength hydrogen bondings involving the uncoordinated caffeine ligands and water molecules, coordinated and uncoordinated water molecules and p-hydroxybenzoate ligands lead to three-dimensional supramolecular networks in the crystal structures.

Comparison of intraoral scanning and conventional impression techniques using 3-dimensional superimposition.

PubMed

Rhee, Ye-Kyu; Huh, Yoon-Hyuk; Cho, Lee-Ra; Park, Chan-Jin

2015-12-01

The aim of this study is to evaluate the appropriate impression technique by analyzing the superimposition of 3D digital model for evaluating accuracy of conventional impression technique and digital impression. Twenty-four patients who had no periodontitis or temporomandibular joint disease were selected for analysis. As a reference model, digital impressions with a digital impression system were performed. As a test models, for conventional impression dual-arch and full-arch, impression techniques utilizing addition type polyvinylsiloxane for fabrication of cast were applied. 3D laser scanner is used for scanning the cast. Each 3 pairs for 25 STL datasets were imported into the inspection software. The three-dimensional differences were illustrated in a color-coded map. For three-dimensional quantitative analysis, 4 specified contact locations(buccal and lingual cusps of second premolar and molar) were established. For twodimensional quantitative analysis, the sectioning from buccal cusp to lingual cusp of second premolar and molar were acquired depending on the tooth axis. In color-coded map, the biggest difference between intraoral scanning and dual-arch impression was seen (P<.05). In three-dimensional analysis, the biggest difference was seen between intraoral scanning and dual-arch impression and the smallest difference was seen between dual-arch and full-arch impression. The two- and three-dimensional deviations between intraoral scanner and dual-arch impression was bigger than full-arch and dual-arch impression (P<.05). The second premolar showed significantly bigger three-dimensional deviations than the second molar in the three-dimensional deviations (P>.05).

Comparison of intraoral scanning and conventional impression techniques using 3-dimensional superimposition

PubMed Central

Rhee, Ye-Kyu

2015-01-01

PURPOSE The aim of this study is to evaluate the appropriate impression technique by analyzing the superimposition of 3D digital model for evaluating accuracy of conventional impression technique and digital impression. MATERIALS AND METHODS Twenty-four patients who had no periodontitis or temporomandibular joint disease were selected for analysis. As a reference model, digital impressions with a digital impression system were performed. As a test models, for conventional impression dual-arch and full-arch, impression techniques utilizing addition type polyvinylsiloxane for fabrication of cast were applied. 3D laser scanner is used for scanning the cast. Each 3 pairs for 25 STL datasets were imported into the inspection software. The three-dimensional differences were illustrated in a color-coded map. For three-dimensional quantitative analysis, 4 specified contact locations(buccal and lingual cusps of second premolar and molar) were established. For twodimensional quantitative analysis, the sectioning from buccal cusp to lingual cusp of second premolar and molar were acquired depending on the tooth axis. RESULTS In color-coded map, the biggest difference between intraoral scanning and dual-arch impression was seen (P<.05). In three-dimensional analysis, the biggest difference was seen between intraoral scanning and dual-arch impression and the smallest difference was seen between dual-arch and full-arch impression. CONCLUSION The two- and three-dimensional deviations between intraoral scanner and dual-arch impression was bigger than full-arch and dual-arch impression (P<.05). The second premolar showed significantly bigger three-dimensional deviations than the second molar in the three-dimensional deviations (P>.05). PMID:26816576

Crystal structure of poly[di­aqua­(μ2-benzene-1,4-di­carboxyl­ato-κ2 O 1:O 4)(μ2-benzene-1,4-di­carboxyl­ato-κ4 O 1,O 1′:O 4,O 4′)bis­(μ2-3,3′,5,5′-tetra­methyl-4,4′-bi­pyrazole-κ2 N:N′)dinickel(II)

PubMed Central

Wu, Chao; Cao, Peng

2015-01-01

The asymmetric unit of the polymeric title compound, [Ni(C8H4O4)(C10H14N4)(H2O)]n, contains one Ni2+ cation, one coordinating water mol­ecule, one 3,3′,5,5′-tetra­methyl-4,4′-bi­pyrazole ligand and half each of two benzene-1,4-di­carboxyl­ate anions, the other halves being generated by inversion symmetry. The Ni2+ cation exhibits an octa­hedral N2O4 coordination sphere defined by the O atoms of the water mol­ecule and two different anions and the N atoms of two symmetry-related N-heterocycles. The N-heterocycles and both anions bridge adjacent Ni2+ cations into a three-dimensional network structure, with one of the anions in a bis-bidentate and the other in a bis-monodentate bridging mode. N—H⋯O and O—H⋯O hydrogen bonds between the N-heterocycles and water mol­ecules as donor groups and the carboxyl­ate O atoms as acceptor groups consolidate the crystal packing. PMID:26090165

catena-Poly[[[4,6-bis­(2-pyrid­yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido

PubMed Central

Cao, Man-Li

2011-01-01

The title compound, [Cu(C13H8N5O)Cl]n, has a chain structure parallel to [100] with Cu2+ cations in a trigonal–bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C—H⋯O and C—H⋯Cl hydrogen bonds into a three-dimensional supra­molecular network. PMID:21754632

Manganese-Vanadate Hybrids: Impact of Organic Ligands on Their Structures, Thermal Stabilities, Optical Properties, and Photocatalytic Activities.

PubMed

Luo, Lan; Zeng, Yuhan; Li, Le; Luo, Zhixiang; Smirnova, Tatyana I; Maggard, Paul A

2015-08-03

Manganese(II)-vanadate(V)/organic hybrids were prepared in high purity using four different N-donor organic ligands (2,6:2',2″-terpyridine = terpy, 2,2'-bipyrimidine = bpym, o-phenanthroline = o-phen, and 4,4'-bipyridine = 4,4'-bpy), and their crystalline structures, thermal stabilities, optical properties, photocatalytic activities and electronic structures were investigated as a function of the organic ligand. Hydrothermal reactions were employed that targeted a 1:2 molar ratio of Mn(II)/V(V), yielding four hybrid solids with the compositions of Mn(terpy)V2O6·H2O (I), Mn2(bpym)V4O12·0.6H2O (II), Mn(H2O)(o-phen)V2O6 (III), and Mn(4,4'-bpy)V2O6·1.16H2O (IV). The inorganic component within these hybrid compounds, that is, [MnV2O6], forms infinite chains in I and layers in II, III, and IV. In each case, the organic ligand preferentially coordinates to the Mn(II) cations within their respective structures, either as chelating and three-coordinate (mer isomer in I) or two-coordinate (cis isomers in II and III), or as bridging and two coordinate (trans isomer in IV). The terminating ligands in I (terpy) and III (o-phen) yield nonbridged "MnV2O6" chains and layers, respectively, while the bridging ligands in II (bpym) and IV (4,4'-bpy) result in three-dimensional, pillared hybrid networks. The coordination number of the ligand, that is, two- or three-coordinate, has the predominant effect on the dimensionality of the inorganic component, while the connectivity of the combined metal-oxide/organic network is determined by the chelating versus bridging ligand coordination modes. Each hybrid compound decomposes into crystalline MnV2O6 upon heating in air with specific surface areas from ∼7 m(2)/g for III to ∼41 m(2)/g for IV, depending on the extent of structural collapse as the lattice water is removed. All hybrid compounds exhibit visible-light bandgap sizes from ∼1.7 to ∼2.0 eV, decreasing with the increased dimensionality of the [MnV2O6] network in the order of I > II ≈ III > IV. These bandgap sizes are smaller by ∼0.1-0.4 eV in comparison to related vanadate hybrids, owing to the addition of the higher-energy 3d orbital contributions from the Mn(II) cations. Each compound also exhibits temperature-dependent photocatalytic activities for hydrogen production under visible-light irradiation in 20% methanol solutions, with threshold temperatures of ∼30 °C for III, ∼36 °C for I, and ∼40 °C for II, IV, and V4O10(o-phen)2. Hydrogen production rates are ∼142 μmol H2 g(-1)·h(-1), ∼673 μmol H2 g(-1)·h(-1), ∼91 μmol H2 g(-1)·h(-1), and ∼218 μmol H2 g(-1)·h(-1) at 40 °C, for I, II, III, and IV, respectively, increasing with the oxide/organic network connectivity. In contrast, the related V4O10(o-phen)2 exhibits a much lower photocatalytic rate of ∼36 H2 g(-1)·h(-1). Electronic structure calculations based on density-functional theory methods show that the valence band edges are primarily derived from the half-filled Mn 3d(5) orbitals in each, while the conduction band edges are primarily comprised of contributions from the empty V 3d(0) orbitals in I and II and from ligand π* orbitals in III. Thus, the coordinating organic ligands are shown to significantly affect the local and extended structural features, which has elucidated the underlying relationships to their photocatalytic activities, visible-light bandgap sizes, electronic structures, and thermal stabilities.

The construction of open Gd(III) metal-organic frameworks based on methanetriacetic acid: new objects with an old ligand.

PubMed

Cañadillas-Delgado, Laura; Martín, Tomás; Fabelo, Oscar; Pasán, Jorge; Delgado, Fernando S; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina

2010-04-06

The preparation, X-ray crystallography and magnetic investigation of the first examples of methanetriacetate (mta)-containing lanthanide(III) complexes of formulae [Gd(mta)(H(2)O)(3)](n)4 n H(2)O (1) [Gd(mta)(H(2)O)(3)](n)2 n H(2)O (2) and [Gd(2)(mta)(2)(H(2)O)(2)](n)2 n H(2)O (3) are described herein. This tripodal ligand promotes the formation of 6(3) networks; thus 1 consists of a honeycomb structure, whereas in 2 two of these layers are condensed to form a rare five-connected two-dimensional (4(8)6(2)) network. Compound 3 can be seen as an aggregation of 6(3) layers leading to a three-dimensional (6,6)-connected binodal (4(12)6(3))(4(9)6(6))-nia net, in which the gadolinium(III) ions and the mta ligands act as octahedral and as trigonal prismatic nodes, respectively. The magnetic properties of 1-3 were investigated in the temperature range 1.9-300 K. A close fit to the Curie law (1) and weak either antiferro- [J=-0.0063(1) cm(-1) (2)] or ferromagnetic [J=+0.0264(6) cm(-1) (3)] interactions between the Gd(III) ions are observed; the different exchange pathways involved [extended tris-bidentate mta (1) and mu-O(1);kappa(2)O(1),O(2) (2 and 3) plus single syn-syn carboxylate-mta (3)] accounting for these magnetic features. The nature and magnitude of the magnetic interactions, between the Gd(III) ions in 1-3, agree with the small amount of data existing in the literature for these kind of bridges.

Three-dimensional hot electron photovoltaic device with vertically aligned TiO2 nanotubes.

PubMed

Goddeti, Kalyan C; Lee, Changhwan; Lee, Young Keun; Park, Jeong Young

2018-05-09

Titanium dioxide (TiO 2 ) nanotubes with vertically aligned array structures show substantial advantages in solar cells as an electron transport material that offers a large surface area where charges travel linearly along the nanotubes. Integrating this one-dimensional semiconductor material with plasmonic metals to create a three-dimensional plasmonic nanodiode can influence solar energy conversion by utilizing the generated hot electrons. Here, we devised plasmonic Au/TiO 2 and Ag/TiO 2 nanodiode architectures composed of TiO 2 nanotube arrays for enhanced photon absorption, and for the subsequent generation and capture of hot carriers. The photocurrents and incident photon to current conversion efficiencies (IPCE) were obtained as a function of photon energy for hot electron detection. We observed enhanced photocurrents and IPCE using the Ag/TiO 2 nanodiode. The strong plasmonic peaks of the Au and Ag from the IPCE clearly indicate an enhancement of the hot electron flux resulting from the presence of surface plasmons. The calculated electric fields and the corresponding absorbances of the nanodiode using finite-difference time-domain simulation methods are also in good agreement with the experimental results. These results show a unique strategy of combining a hot electron photovoltaic device with a three-dimensional architecture, which has the clear advantages of maximizing light absorption and a metal-semiconductor interface area.

[Localization of perforators in the lower leg by digital antomy imaging methods].

PubMed

Wei, Peng; Ma, Liang-Liang; Fang, Ye-Dong; Xia, Wei-Zhi; Ding, Mao-Chao; Mei, Jin

2012-03-01

To offer both the accurate three-dimensional anatomical information and algorithmic morphology of perforators in the lower leg for perforator flaps design. The cadaver was injected with a modified lead oxide-gelatin mixture. Radiography was first performed and the images were analyzed using the software Photoshop and Scion Image. Then spiral CT scan was also performed and 3-dimensional images were reconstructed with MIMICS 10.01 software. There are (27 +/- 4) perforators whose outer diameter > or = 0.5 mm ( average, 0.8 +/- 0.2 mm). The average pedicle length within the superficial fascia is (37.3 +/- 18.6) mm. The average supplied area of each perforator is (49.5 +/- 25.5) cm2. The three-dimensional model displayed accurate morphology structure and three-dimensional distribution of the perforator-to- perforator and perforator-to-source artery. The 3D reconstruction model can clearly show the geometric, local details and three-dimensional distribution. It is a considerable method for the study of morphological characteristics of the individual perforators in human calf and preoperative planning of the perforator flap.

Synthesis of three-dimensionally ordered macroporous manganese dioxide-carbon nanocomposites for supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Zhi; Tan, Xiuli; Gao, Xin; Song, Lihong

2014-12-01

In this article, we report a composite of MnO2 nanoparticles supported by three-dimensionally ordered macroporous carbon (MnO2/3DOM carbon nanocomposites) fabricated by means of a simple multi-component infiltration of three-dimensional templates. MnO2 nanoparticles of 2 nm-6 nm are observed to be highly dispersed on the 3DOM carbon scaffolds. Cyclic voltammetry, galvanostatic charge/discharge and electrochemical impedance spectroscopy techniques are employed to assess the properties of these nanocomposites for use in supercapacitors. The results demonstrate that MnO2 can be effectively utilized with assistance of the 3DOM carbon in the electrode. The specific capacitance of the nanocomposite electrode can reach as high as 347 F g-1 at a current density of 0.5 A g-1. Moreover, the electrode exhibit excellent charge/discharge rate and good cycling stability, retaining over 92% of its initial charge after 5500 cycles at a current density of 2.5 A g-1. Such MnO2/3DOM carbon nanocomposite represents a promising exploring direction for enhancing the device performance of metal oxide-based electrochemical supercapacitors.

Crystal structures of 5-amino-N-phenyl-3H-1,2,4-di-thia-zol-3-iminium chloride and 5-amino-N-(4-chloro-phen-yl)-3H-1,2,4-di-thia-zol-3-iminium chloride monohydrate.

PubMed

Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R T

2015-10-01

The crystal and mol-ecular structures of the title salt, C8H8N3S2 (+)·Cl(-), (I), and salt hydrate, C8H7ClN3S2 (+)·Cl(-)·H2O, (II), are described. The heterocyclic ring in (I) is statistically planar and forms a dihedral angle of 9.05 (12)° with the pendant phenyl ring. The comparable angle in (II) is 15.60 (12)°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N-C-N-C-N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I) and (II) is the formation of charge-assisted amino-N-H⋯Cl(-) hydrogen bonds, leading to helical chains in (I) and zigzag chains in (II). In (I), these are linked by chains mediated by charge-assisted iminium-N(+)-H⋯Cl(-) hydrogen bonds into a three-dimensional architecture. In (II), the chains are linked into a layer by charge-assisted water-O-H⋯Cl(-) and water-O-H⋯O(water) hydrogen bonds with charge-assisted iminium-N(+)-H⋯O(water) hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II), the chloride anion and water mol-ecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18).

Rational construction of three dimensional hybrid Co3O4@NiMoO4 nanosheets array for energy storage application

NASA Astrophysics Data System (ADS)

Hong, Wei; Wang, Jinqing; Gong, Peiwei; Sun, Jinfeng; Niu, Lengyuan; Yang, Zhigang; Wang, Zhaofeng; Yang, Shengrong

2014-12-01

Electrodes with rationally designed hybrid nanostructures can offer many opportunities for the enhanced performance in electrochemical energy storage. In this work, the uniform 2D Co3O4-based building blocks have been prepared through a facile chemical etching assistant approach and a following treatment of thermal annealing. The obtained nanosheets array has been directly employed as 2D backbone for the subsequent construction of hybrid nanostructure of Co3O4@NiMoO4 by a simple hydrothermal synthesis. As a binder-free electrode, the constructed 3D hybrid nanostructures exhibit a high specific capacitance of 1526 F g-1 at a current density of 3 mA cm-2 and a capacitance retention of 72% with the increase of current density from 3 mA cm-2 to 30 mA cm-2. Moreover, an asymmetric supercapacitor based on this hybrid Co3O4@NiMoO4 and activated carbon can deliver a maximum energy density of 37.8 Wh kg-1 at a power density of 482 W kg-1. The outstanding electrochemical behaviors presented here suggest that this hybrid nanostructured material has potential applications in energy storage.

Triaqua-1κO,2κ2 O-bis­(2,2′-bipyridine)-1κ2 N,N′;2κ2 N,N′-chlorido-1κCl-μ-terephthalato-1:2κ2 O 1:O 4-dicopper(II) nitrate monohydrate

PubMed Central

Liu, Yang; Feng, Yong-Lan; Kuang, Dai-Zhi

2012-01-01

In the binuclear title compound, [Cu2(C8H4O4)Cl(C10H8N2)2(H2O)3]NO3·H2O, the two crystallographically independent CuII ions have similar coordination environments. One of the CuII ions has a square-pyramidal arrangement, which is defined by a water mol­ecule occupying the apical position, with the equatorial ligators consisting of two N atoms from a 2,2′-bipyridine mol­ecule, one carboxyl­ate O atom from a terephthalate ligand and one O atom from a water mol­ecule. The other CuII ion has a similar coordination environment, except that the apical position is occupied by a chloride ligand instead of a water mol­ecule. An O—H⋯O and O—H⋯Cl hydrogen-bonded three-dimensional network is formed between the components. PMID:22719307

Octa­akis(4-amino­pyridine)-1κ4 N 1,2κ4 N 1-aqua-2κO-μ-carbonato-1:2κ3 O,O′:O′′-dinickel(II) dichloride penta­hydrate

PubMed Central

Fun, Hoong-Kun; Sinthiya, A; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B.; Alfred Cecil Raj, S.

2008-01-01

In the title compound, [Ni2(CO3)(C5H6N2)8(H2O)]Cl2·5H2O, one of the the NiII ions is six-coordinated in a distorted octa­hedral geometry, with the equatorial plane defined by four pyridine N atoms from four amino­pyridine ligands, the axial positions being occupied by one water O and a carbonate O atom. The other NiII ion is also six-coordinated, by four other pyridine N atoms from four other amino­pyridine ligands and two carbonate O atoms to complete a distorted octa­hedral geometry. In the crystal structure, mol­ecules are linked into an infinite three-dimensional network by O—H⋯O, N—H⋯Cl, N—H⋯O, O—H⋯N, C—H⋯O, C—H⋯N and C/N—H⋯π inter­actions involving the pyridine rings. PMID:21580879

Tris[(6S)-6-hy­droxy-4-epi-shikimic acid] monohydrate: an enanti­omerically pure hy­droxy­lated shikimic acid derived from methyl shikimate

PubMed Central

Griesbeck, Axel G.; Miara, Claus; Neudörfl, Jörg-M.

2012-01-01

The title compound, 3C7H10O6·H2O, is the enanti­omerically pure product of a multi-step synthesis from the enanti­omerically pure natural shikimic acid. The asymmetric unit contains three mol­ecules of the acid and one mol­ecule of water. The cyclo­hexene rings of the acids have half-chair conformations. The carboxyl­ate, the four hydroxide groups and the additional water mol­ecule form a complex three-dimensional hydrogen-bonding network. PMID:23284468

Continuum modeling of three-dimensional truss-like space structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1978-01-01

A mathematical and computational analysis capability has been developed for calculating the effective mechanical properties of three-dimensional periodic truss-like structures. Two models are studied in detail. The first, called the octetruss model, is a three-dimensional extension of a two-dimensional model, and the second is a cubic model. Symmetry considerations are employed as a first step to show that the specific octetruss model has four independent constants and that the cubic model has two. The actual values of these constants are determined by averaging the contributions of each rod element to the overall structure stiffness. The individual rod member contribution to the overall stiffness is obtained by a three-dimensional coordinate transformation. The analysis shows that the effective three-dimensional elastic properties of both models are relatively close to each other.

Magnetic and Electronic Properties of h-BN Nanosheets with Nonmetal Atoms Adsorbed: an Ab Initio Study

NASA Astrophysics Data System (ADS)

Luo, M.; Yin, H. H.; Chu, J. H.

2018-04-01

The magnetic properties of the h-BN monolayer with nonmetal atoms are studied by ab initio methods. Different dopants (C, Cl, F, and O) and doping sites are considered. Magnetic behavior is observed in the two-dimensional (2D) BN system with C, Cl, and O atoms. On the other hand, the O adsorbed system shows a more stable formed structure among above three magnetic materials, we study the ferromagnetic (FM) interaction in 2D-BN system with two O adatoms. Interestingly, as the O-O distance increases, the interaction between two O adatoms prefers to a long-range FM coupling. This phenomenon could be well described by a simple Heisenberg model.

Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes and their self-assembly into two-dimensional frameworks by intramolecular hydrogen bonds.

PubMed

Minyaev, Mikhail E; Nifant'ev, Ilya E; Tavtorkin, Alexander N; Korchagina, Sof'ya A; Zeynalova, Shadana Sh; Ananyev, Ivan V; Churakov, Andrei V

2017-10-01

The crystal structures of rare-earth diaryl- or dialkylphosphate derivatives are poorly explored. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)neodymium methanol disolvate, [Nd(C 24 H 34 O 4 P)Cl(CH 4 O) 4 ]·2CH 3 OH, (1), and of the lutetium, [Lu(C 24 H 34 O 4 P)Cl(CH 4 O) 4 ]·2CH 3 OH, (2), and yttrium, [Y(C 24 H 34 O 4 P)Cl(CH 4 O) 4 ]·2CH 3 OH, (3), analogues have been obtained by reactions between lithium bis(2,6-diisopropylphenyl)phosphate and LnCl 3 (H 2 O) 6 (in a 2:1 ratio) in methanol. Compounds (1)-(3) crystallize in the C2/c space group. Their crystal structures are isomorphous. The molecule possesses C 2 symmetry with a twofold crystallographic axis passing through the Ln and Cl atoms. The bis(2,6-diisopropylphenyl)phosphate ligands all display a κ 1 O-monodentate coordination mode. The coordination polyhedron for the metal atom [coordination number (CN) = 7] is a distorted pentagonal bipyramid. Each [Ln{O 2 P(O-2,6- i Pr 2 C 6 H 3 ) 2 } 2 Cl(CH 3 OH) 4 ] molecular unit exhibits two intramolecular O-H...O hydrogen bonds, forming six-membered rings, and two intramolecular O-H...Cl interactions, forming four-membered rings. Intermolecular O-H...O hydrogen bonds connect each unit via four noncoordinating methanol molecules with four other units, forming a two-dimensional hydrogen-bond network. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]tetrakis(methanol-κO)(nitrato-κ 2 O,O')neodymium methanol disolvate, [Nd(C 24 H 34 O 4 P)(NO 3 )(CH 4 O) 4 ]·2CH 3 OH, (4), have been obtained in an analogous manner from NdCl 3 (H 2 O) 6 . Compound (4) also crystalizes in the C2/c space group. Its crystal structure is similar to those of (1)-(3). The κ 2 O,O'-bidentate nitrate anion is disordered over a twofold axis, being located nearly on it. Half of the molecule is crystallographically unique (CN Nd = 8). Unlike (1)-(3), complex (4) exhibits disorder of all three methanol molecules, one isopropyl group of the phosphate ligand and the NO 3 - ligand. The structure of (4) displays intra- and intermolecular O-H...O hydrogen bonds similar to those in (1)-(3). Compounds (1)-(4) represent the first reported mononuclear bis[bis(diaryl/dialkyl)phosphate] rare-earth complexes.

High-performance Cu nanoparticles/three-dimensional graphene/Ni foam hybrid for catalytic and sensing applications

NASA Astrophysics Data System (ADS)

Zhu, Long; Guo, Xinli; Liu, Yuanyuan; Chen, Zhongtao; Zhang, Weijie; Yin, Kuibo; Li, Long; Zhang, Yao; Wang, Zengmei; Sun, Litao; Zhao, Yuhong

2018-04-01

A novel hybrid of Cu nanoparticles/three-dimensional graphene/Ni foam (Cu NPs/3DGr/NiF) was prepared by chemical vapor deposition, followed by a galvanic displacement reaction in Ni- and Cu-ion-containing salt solution through a one-step reaction. The as-prepared Cu NPs/3DGr/NiF hybrid is uniform, stable, recyclable and exhibits an extraordinarily high catalytic efficiency for the reduction of 4-nitrophenol (4-NP) to 4-aminophenol (4-AP) with a reduction rate constant K = 0.056 15 s-1, required time ˜30 s and excellent sensing properties for the non-enzymatic amperometric hydrogen peroxide (H2O2) with a linear range ˜50 μM-9.65 mM, response time ˜3 s, detection limit ˜1 μM. The results indicate that the as-prepared Cu NPs/3DGr/NiF hybrid can be used to replace expensive noble metals in catalysis and sensing applications.

The role of hydrogen bonds in the crystals of 2-amino-4-methyl-5-nitropyridinium trifluoroacetate monohydrate and 4-hydroxybenzenesulfonate - X-ray and spectroscopic studies.

PubMed

Bryndal, I; Marchewka, M; Wandas, M; Sąsiadek, W; Lorenc, J; Lis, T; Dymińska, L; Kucharska, E; Hanuza, J

2014-04-05

Two new organic-organic salts, 2-amino-4-methyl-5-nitropyridinium trifluoroacetate monohydrate (AMNP-TFA), and 2-amino-4-methyl-5-nitropyridinium 4-hydroxybenzenesulfonate (AMNP-HBS), were obtained and characterized by means of FT-IR, FT-Raman and single crystal X-ray crystallography. In the former crystal, the cations, anions and water molecules are linked into layers by three types of hydrogen bonds, NPH⋯O, NAH⋯O and OH⋯O. These layers are connected by weaker CH⋯O hydrogen bonds. In the latter crystal, the cations and anions form one-dimensional structure through a number of hydrogen-bonding interactions involving the OH, NH(+) and NH2 groups as donors. In this case the NPH⋯O and NAH⋯O hydrogen bonds are formed. The combination of interactions between cations and anions results in the formation of columns. Additionally, there are π-π stacking interactions between the columns. The obtained X-ray structural data are related to the vibrational spectra of the studied crystals. Copyright © 2013 Elsevier B.V. All rights reserved.

All-solid-state asymmetric supercapacitors based on Fe-doped mesoporous Co3O4 and three-dimensional reduced graphene oxide electrodes with high energy and power densities.

PubMed

Zhang, Cheng; Wei, Jun; Chen, Leiyi; Tang, Shaolong; Deng, Mingsen; Du, Youwei

2017-10-19

An asymmetric supercapacitor offers opportunities to effectively utilize the full potential of the different potential windows of the two electrodes for a higher operating voltage, resulting in an enhanced specific capacitance and significantly improved energy without sacrificing the power delivery and cycle life. To achieve high energy and power densities, we have synthesized an all-solid-state asymmetric supercapacitor with a wider voltage range using Fe-doped Co 3 O 4 and three-dimensional reduced graphene oxide (3DrGO) as the positive and negative electrodes, respectively. In contrast to undoped Co 3 O 4 , the increased density of states and modified charge spatial separation endow the Fe-doped Co 3 O 4 electrode with greatly improved electrochemical capacitive performance, including high specific capacitance (1997 F g -1 and 1757 F g -1 at current densities of 1 and 20 A g -1 , respectively), excellent rate capability, and superior cycling stability. Remarkably, the optimized all-solid-state asymmetric supercapacitor can be cycled reversibly in a wide range of 0-1.8 V, thus delivering a high energy density (270.3 W h kg -1 ), high power density (9.0 kW kg -1 at 224.2 W h kg -1 ), and excellent cycling stability (91.8% capacitance retention after 10 000 charge-discharge cycles at a constant current density of 10 A g -1 ). The superior capacitive performance suggests that such an all-solid-state asymmetric supercapacitor shows great potential for developing energy storage systems with high levels of energy and power delivery.

Intimate contacted two-dimensional/zero-dimensional composite of bismuth titanate nanosheets supported ultrafine bismuth oxychloride nanoparticles for enhanced antibiotic residue degradation.

PubMed

Liu, Wenwen; Dai, Zhiqiang; Liu, Yi; Zhu, Anquan; Zhong, Donglin; Wang, Juan; Pan, Jun

2018-05-31

Constructing a two-dimensional/zero-dimensional (2D/0D) composite with matched crystal structure, suitable energy band structure as well as intimate contact interface is an effective way to improve carriers separation for achieving highly photocatalytic performance. In this work, a novel bismuth titanate/bismuth oxychloride (Bi 4 Ti 3 O 12 /BiOCl) composite consisting of 2D Bi 4 Ti 3 O 12 nanosheets and 0D BiOCl nanoparticles was constructed for the first time. Germinating ultrafine BiOCl nanoparticles on Bi 4 Ti 3 O 12 nanosheets can provide abundant contact interface and shorten migration distance of photoinduced carriers via two-step synthesis contained molten salt process and facile chemical transformation process. The obtained Bi 4 Ti 3 O 12 /BiOCl 2D/0D composites exhibited enhanced photocatalytic performance for antibiotic tetracycline hydrochloride degradation. The rate constant of optimal Bi 4 Ti 3 O 12 /BiOCl composite was about 4.4 times higher than that of bare Bi 4 Ti 3 O 12 although Bi 4 Ti 3 O 12 /BiOCl composite appeared lesser photoabsorption. The enhanced photocatalytic performance can be mainly ascribed to matched crystal structure, suitable energy band structure and intimate contact interface between Bi 4 Ti 3 O 12 nanosheets and ultrafine BiOCl nanoparticles as well as unique 2D/0D composite structure. Besides, a probable degradation mechanism on the basis of active species trapping experiments, electrochemical impedance spectroscopy, photocurrent responses and energy band structures was proposed. This work may be stretched to other 2D/0D composite photocatalysts construction, which is inspiring for antibiotic residue treatment. Copyright © 2018 Elsevier Inc. All rights reserved.

A facile approach toward transition metal oxide hierarchical structures and their lithium storage properties.

PubMed

Zhang, Cuimiao; Chen, Jing; Zeng, Yi; Rui, Xianhong; Zhu, Jixin; Zhang, Wenyu; Xu, Chen; Lim, Tuti Mariana; Hng, Huey Hoon; Yan, Qingyu

2012-06-21

A simple, non-template, non-surfactant and environmentally friendly hydrothermal method is presented based on the controlled release of the reactants into the reaction solvents to induce slow nucleation and growth of three-dimensional hierarchical nanostructures of transition metal oxides. This method is a general approach, which can be used to prepare Co(3)O(4), CuO, and Ni(OH)(2)/NiO. These metal oxides with hierarchical nanostructures can be used as anode materials for lithium-ion batteries with good Li storage performance, e.g. high specific capacities and stable cyclability.

Hexaaqua­cobalt(II) bis­[4-(pyridin-2-yl­meth­oxy)benzoate] dihydrate

PubMed Central

Zhang, Li-Wei; Gao, Shan; Ng, Seik Weng

2011-01-01

The CoII atom in the title salt, [Co(H2O)6](C13H10NO3)2·2H2O, lies on a center of inversion in an octa­hedron of water mol­ecules. The cations, anions and uncoordinated water mol­ecules are linked by O—H⋯O and O—H⋯N hydrogen bonds into a three-dimensional network. The anion is essentially planar, with an r.m.s. deviation of all non-H atoms of 0.066 Å. PMID:22219767

Enhanced photocatalytic CO2 reduction to CH4 over separated dual co-catalysts Au and RuO2

NASA Astrophysics Data System (ADS)

Dong, Chunyang; Hu, Songchang; Xing, Mingyang; Zhang, Jinlong

2018-04-01

A spatially separated, dual co-catalyst photocatalytic system was constructed by the stepwise introduction of RuO2 and Au nanoparticles (NPs) at the internal and external surfaces of a three dimensional, hierarchically ordered TiO2-SiO2 (HTSO) framework (the final photocatalyst was denoted as Au/HRTSO). Characterization by HR-TEM, EDS-mapping, XRD and XPS confirmed the existence and spatially separated locations of Au and RuO2. In CO2 photocatalytic reduction (CO2PR), Au/HRTSO (0.8%) shows the optimal performance in both the activity and selectivity towards CH4; the CH4 yield is almost twice that of the singular Au/HTSO or HRTSO (0.8%, weight percentage of RuO2) counterparts. Generally, Au NPs at the external surface act as electron trapping agents and RuO2 NPs at the inner surface act as hole collectors. This advanced spatial configuration could promote charge separation and transfer efficiency, leading to enhanced CO2PR performance in both the yield and selectivity toward CH4 under simulated solar light irradiation.

Vibrational Spectroscopy of BENZENE-(WATER)_N Clusters with N=6,7

NASA Astrophysics Data System (ADS)

Tabor, Daniel P.; Sibert, Edwin; Kusaka, Ryoji; Walsh, Patrick S.; Zwier, Timothy S.

2015-06-01

The investigation of benzene-water clusters (Bz-(H_2O)_n) provides insight into the relative importance π-hydrogen bond interactions in cluster formation. Taking advantage of the higher resolution of current IR sources, isomer-specific resonant ion-dip infrared (RIDIR) spectra were recorded in the OH stretch region (3000-3750 cm-1). A local mode Hamiltonian for describing the OH stretch vibrations of water clusters is applied to Bz-(H_2O)_6 and Bz-(H_2O)_7 and compared with the RIDIR spectra. These clusters are the smallest water clusters in which three-dimensional H-bonded networks containing three-coordinate water molecules begin to be formed, and are therefore particularly susceptible to re-ordering or re-shaping in response to the presence of a benzene molecule. The spectrum of Bz-(H_2O)_6 is assigned to an inverted book structure while the major conformer of Bz-(H_2O)_7 is assigned to an S_4-derived inserted cubic structure in which the benzene occupies one corner of the cube. The local mode model is used to extract monomer Hamiltonians for individual water molecules, including stretch-bend Fermi resonance and intra-monomer couplings. The monomer Hamiltonians divide into sub-groups based on their local H-bonding architecture (DA, DDA, DAA) and the nature of their interaction with benzene.

On Estimating the Mass of Keplerian Accretion Disks in H2O Maser Galaxies

NASA Astrophysics Data System (ADS)

Kuo, C. Y.; Reid, M. J.; Braatz, J. A.; Gao, F.; Impellizzeri, C. M. V.; Chien, W. T.

2018-06-01

H2O maser disks with Keplerian rotation in active galactic nuclei offer a clean way to determine accurate black hole mass and the Hubble constant. An important assumption made in using a Keplerian H2O maser disk for measuring black hole mass and the Hubble constant is that the disk mass is negligible compared to the black hole mass. A simple and useful model of Huré et al. can be used to test this assumption. In that work, the authors apply a linear disk model to a position–dynamical mass diagram and re-analyze position–velocity data from H2O maser disks associated with active galactic nuclei. They claim that a maser disk with nearly perfect Keplerian rotation could have a disk mass comparable to the black hole mass. This would imply that ignoring the effects of disk self-gravity can lead to large systematic errors in the measurement of black hole mass and the Hubble constant. We examine their methods and find that their large estimated disk masses of Keplerian disks are likely the result of their use of projected instead of three-dimensional position and velocity information. To place better constraints on the disk masses of Keplerian maser systems, we incorporate disk self-gravity into a three-dimensional Bayesian modeling program for maser disks and also evaluate constraints based on the physical conditions for disks that support water maser emission. We find that there is little evidence that disk masses are dynamically important at the ≲1% level compared to the black holes.

Nb2O5-γ-Al2O3 nanofibers as heterogeneous catalysts for efficient conversion of glucose to 5-hydroxymethylfurfural

NASA Astrophysics Data System (ADS)

Jiao, Huanfeng; Zhao, Xiaoliang; Lv, Chunxiao; Wang, Yijun; Yang, Dongjiang; Li, Zhenhuan; Yao, Xiangdong

2016-09-01

One-dimensional γ-Al2O3 nanofibers were modified with Nb2O5 to be used as an efficient heterogeneous catalyst to catalyze biomass into 5-hydroxymethylfurfural (5-HMF). At low Nb2O5 loading, the niobia species were well dispersed on γ-Al2O3 nanofiber through Nb-O-Al bridge bonds. The interaction between Nb2O5 precursor and γ-Al2O3 nanofiber results in the niobia species with strong Lewis acid sites and intensive Brønsted acid sites, which made 5-HMF yield from glucose to reach the maximum 55.9~59.0% over Nb2O5-γ-Al2O3 nanofiber with a loading of 0.5~1 wt% Nb2O5 at 150 °C for 4 h in dimethyl sulfoxide. However, increasing Nb2O5 loading could lead to the formation of two-dimensional polymerized niobia species, three-dimensional polymerized niobia species and crystallization, which significantly influenced the distribution and quantity of the Lewis acid sites and Brönst acid sites over Nb2O5-γ-Al2O3 nanofiber. Lewis acid site Nbδ+ played a key role on the isomerization of glucose to fructose, while Brønsted acid sites are more active for the dehydration of generated fructose to 5-HMF. In addition, the heterogeneous Nb2O5-γ-Al2O3 nanofiber catalyst with suitable ratio of Lewis acid to Brönsted sites should display an more excellent catalytic performance in the conversion of glucose to 5-HMF.

Syntheses, structures and characterization of isomorphous CoII and NiII coordination polymers based on 2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole and benzene-1,4-dicarboxylate.

PubMed

Huang, Qiu Ying; Zhao, Yang; Meng, Xiang Ru

2017-08-01

Careful choice of the organic ligands is one of the most important parameters in the rational design and synthesis of coordination polymers. Aromatic polycarboxylates have been widely used in the preparation of metal-organic polymers since they can utilize various coordination modes to form diverse structures and can act as hydrogen-bond acceptors and donors in the assembly of supramolecular structures. Nitrogen-heterocyclic organic compounds have also been used extensively as ligands for the construction of polymers with interesting structures. In the polymers catena-poly[[[diaquabis{2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole-κN 3 }cobalt(II)]-μ 2 -benzene-1,4-dicarboxylato-κ 2 O 1 :O 4 ] dihydrate], {[Co(C 8 H 4 O 4 )(C 12 H 11 N 4 ) 2 (H 2 O) 2 ]·2H 2 O} n , (I), and catena-poly[[[diaquabis{2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole-κN 3 }nickel(II)]-μ 2 -benzene-1,4-dicarboxylato-κ 2 O 1 :O 4 ] dihydrate], {[Ni(C 8 H 4 O 4 )(C 12 H 11 N 4 ) 2 (H 2 O) 2 ]·2H 2 O} n , (II), the Co II or Ni II ion lies on an inversion centre and exhibits a slightly distorted octahedral coordination geometry, coordinated by two N atoms from two imidazole rings and four O atoms from two monodentate carboxylate groups and two water molecules. The dicarboxylate ligands bridge metal ions forming a polymeric chain. The 2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole ligands coordinate to the Co II or Ni II centres in monodentate modes through an imidazole N atom and are pendant on opposite sides of the main chain. The two structures are isomorphous. In the crystal, the one-dimensional chains are further connected through O-H...O, O-H...N and N-H...O hydrogen bonds, leading to a three-dimensional supramolecular architecture. In addition, the IR spectroscopic properties, PXRD patterns, thermogravimetric behaviours and fluorescence properties of both polymers have been investigated.

Spin texture of the surface state of three-dimensional Dirac material Ca3PbO

NASA Astrophysics Data System (ADS)

Kariyado, Toshikaze

2015-04-01

The bulk and surface electronic structures of a candidate three-dimensional Dirac material Ca3PbO and its family are discussed especially focusing on the spin texture on the surface states. We first explain the basic features of the bulk band structure of Ca3PbO, such as emergence of Dirac fermions near the Fermi energy, and compare it with the other known three-dimensional Dirac semimetals. Then, the surface bands and spin-texture on them are investigated in detail. It is shown that the surface bands exhibit strong momentum-spin locking, which may be useful in some application for spin manipulation, induced by a combination of the inversion symmetry breaking at the surface and the strong spin-orbit coupling of Pb atoms. The surface band structure and the spin-textures are sensitive to the surface types.

3D carbon/cobalt-nickel mixed-oxide hybrid nanostructured arrays for asymmetric supercapacitors.

PubMed

Zhu, Jianhui; Jiang, Jian; Sun, Zhipeng; Luo, Jingshan; Fan, Zhanxi; Huang, Xintang; Zhang, Hua; Yu, Ting

2014-07-23

The electrochemical performance of supercapacitors relies not only on the exploitation of high-capacity active materials, but also on the rational design of superior electrode architectures. Herein, a novel supercapacitor electrode comprising 3D hierarchical mixed-oxide nanostructured arrays (NAs) of C/CoNi3 O4 is reported. The network-like C/CoNi3 O4 NAs exhibit a relatively high specific surface area; it is fabricated from ultra-robust Co-Ni hydroxide carbonate precursors through glucose-coating and calcination processes. Thanks to their interconnected three-dimensionally arrayed architecture and mesoporous nature, the C/CoNi3 O4 NA electrode exhibits a large specific capacitance of 1299 F/g and a superior rate performance, demonstrating 78% capacity retention even when the discharge current jumps by 100 times. An optimized asymmetric supercapacitor with the C/CoNi3 O4 NAs as the positive electrode is fabricated. This asymmetric supercapacitor can reversibly cycle at a high potential of 1.8 V, showing excellent cycling durability and also enabling a remarkable power density of ∼13 kW/kg with a high energy density of ∼19.2 W·h/kg. Two such supercapacitors linked in series can simultaneously power four distinct light-emitting diode indicators; they can also drive the motor of remote-controlled model planes. This work not only presents the potential of C/CoNi3 O4 NAs in thin-film supercapacitor applications, but it also demonstrates the superiority of electrodes with such a 3D hierarchical architecture. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Three-dimensional electrodes for dye-sensitized solar cells: synthesis of indium-tin-oxide nanowire arrays and ITO/TiO2 core-shell nanowire arrays by electrophoretic deposition

NASA Astrophysics Data System (ADS)

Wang, Hong-Wen; Ting, Chi-Feng; Hung, Miao-Ken; Chiou, Chwei-Huann; Liu, Ying-Ling; Liu, Zongwen; Ratinac, Kyle R.; Ringer, Simon P.

2009-02-01

Dye-sensitized solar cells (DSSCs) show promise as a cheaper alternative to silicon-based photovoltaics for specialized applications, provided conversion efficiency can be maximized and production costs minimized. This study demonstrates that arrays of nanowires can be formed by wet-chemical methods for use as three-dimensional (3D) electrodes in DSSCs, thereby improving photoelectric conversion efficiency. Two approaches were employed to create the arrays of ITO (indium-tin-oxide) nanowires or arrays of ITO/TiO2 core-shell nanowires; both methods were based on electrophoretic deposition (EPD) within a polycarbonate template. The 3D electrodes for solar cells were constructed by using a doctor-blade for coating TiO2 layers onto the ITO or ITO/TiO2 nanowire arrays. A photoelectric conversion efficiency as high as 4.3% was achieved in the DSSCs made from ITO nanowires; this performance was better than that of ITO/TiO2 core-shell nanowires or pristine TiO2 films. Cyclic voltammetry confirmed that the reaction current was significantly enhanced when a 3D ITO-nanowire electrode was used. Better separation of charge carriers and improved charge transport, due to the enlarged interfacial area, are thought to be the major advantages of using 3D nanowire electrodes for the optimization of DSSCs.

The development of furrower model blade to paddlewheel aerator for improving aeration efficiency

NASA Astrophysics Data System (ADS)

Bahri, Samsul; Praeko Agus Setiawan, Radite; Hermawan, Wawan; Zairin Junior, Muhammad

2018-05-01

The successful of intensive aquaculture is strongly influenced by the ability of the farmers to overcome the deterioration of water quality. The problem is low dissolved oxygen through aeration process. The aerator device which widely used in pond farming is paddle wheel aerator because it is the best aerator in aeration mechanism and usable driven power. However, this aerator still has a low performance of aeration, so that the cost of aerator operational for aquaculture is still high. Up to now, the effort to improve the performance of aeration was made by two-dimensional blade design. Obviously, it does not provide the optimum result due to the power requirements for aeration is directly proportional to the increase of aeration rate. The aim of this research is to develop three-dimensional model furrowed blades. Design of Furrower model blades was 1.6 cm diameter hole, 45º of vertical angle blade position and 30º of the horizontal position. The optimum performance furrowed model blades operated on the submerged blade 9 cm with 567.54 Watt of electrical power consumption and 4.322 m3 of splash coverage volume. The standard efficiency aeration is 2.72 kg O2 kWh-1. The furrowed model blades can improve the aeration efficiency of paddlewheel aerator.

Hydrothermal synthesis and crystal structure of alkaline earth metal (Mg, Ca) based on 2,5-Dimethylbenzene-1,4-diylbis(methylene) diphosphonic acid

NASA Astrophysics Data System (ADS)

Xie, Y. C.; Cheng, Q. R.; Pan, Z. Q.

2018-02-01

New magnesium phosphonates Mg(H2L)31 (H4L = 2,5-dimethylbenzene-1,4 -diylbis(methylene)diphosphonic acid) and Ca(H2L)·2H2O 2 have been hydrothermally synthesized from H4L and the corresponding metal salts. Complex 1 and 2 have been characterized by IR, powder and single-crystal X-ray diffraction methods. Complex 1 crystallizes in trigonal space group R-3c and complex 2 belongs to the triclinic space group. The complexes both form two-dimensional (2D) network structure and show three-dimensional (3D) network through hydrogen bonds. Thermal stability of complex 1 and 2 have also been investigated. CCDC: 1534599 for 1; 1536423 for 2.

Bipolar stacked quasi-all-solid-state lithium secondary batteries with output cell potentials of over 6 V

PubMed Central

Matsuo, Takahiro; Gambe, Yoshiyuki; Sun, Yan; Honma, Itaru

2014-01-01

Designing a lithium ion battery (LIB) with a three-dimensional device structure is crucial for increasing the practical energy storage density by avoiding unnecessary supporting parts of the cell modules. Here, we describe the superior secondary battery performance of the bulk all-solid-state LIB cell and a multilayered stacked bipolar cell with doubled cell potential of 6.5 V, for the first time. The bipolar-type solid LIB cell runs its charge/discharge cycle over 200 times in a range of 0.1–1.0 C with negligible capacity decrease despite their doubled output cell potentials. This extremely high performance of the bipolar cell is a result of the superior battery performance of the single cell; the bulk all-solid-state cell has a charge/discharge cycle capability of over 1500 although metallic lithium and LiFePO4 are employed as anodes and cathodes, respectively. The use of a quasi-solid electrolyte consisting of ionic liquid and Al2O3 nanoparticles is considered to be responsible for the high ionic conductivity and electrochemical stability at the interface between the electrodes and the electrolyte. This paper presents the effective applications of SiO2, Al2O3, and CeO2 nanoparticles and various Li+ conducting ionic liquids for the quasi-solid electrolytes and reports the best ever known cycle performances. Moreover, the results of this study show that the bipolar stacked three-dimensional device structure would be a smart choice for future LIBs with higher cell energy density and output potential. In addition, our report presents the advantages of adopting a three-dimensional cell design based on the solid-state electrolytes, which is of particular interest in energy-device engineering for mobile applications. PMID:25124398

Au-modified three-dimensional In₂O₃ inverse opals: synthesis and improved performance for acetone sensing toward diagnosis of diabetes.

PubMed

Xing, Ruiqing; Li, Qingling; Xia, Lei; Song, Jian; Xu, Lin; Zhang, Jiahuan; Xie, Yi; Song, Hongwei

2015-08-14

Analyzing the volatile organic compounds (VOCs) in exhaled breath effectively is crucial to medical treatment, which can provide a fast and noninvasive way to diagnose disease. Well-designed materials with controlled structures have great influence on the sensing performance. In this work, the ordered three dimensional inverse opal (3DIO) macroporous In2O3 films with additional via-hole architectures were fabricated and different amounts of gold nanoparticles (Au NPs) were loaded on the In2O3 films aiming at enhancing their electrical responses. The gas sensing to acetone toward diabetes diagnosis in exhaled breath was performed with different Au/In2O3 electrodes. Representatively, the best 3DIO Au/In2O3 sensor can detect acetone effectively at 340 °C with response of 42.4 to 5 ppm, the actual detection limit is as low as 20 ppb, and it holds a dynamic response of 11 s and a good selectivity. Moreover, clinical tests proved that the as-prepared 3DIO Au/In2O3 IO sensor could distinguish acetone biomarkers in human breath clearly. The excellent gas sensing properties of the Au/In2O3 electrodes were attributed to the "spillover effects" between Au and In2O3 and the special 3DIO structure. This work indicates that 3DIO Au/In2O3 composite is a promising electrode material for actual application in the monitoring and detection of diabetes through exhaled breath.

Two-dimensional inorganic-organic perovskite hexagonal nanosheets: growth and mechanism

NASA Astrophysics Data System (ADS)

Shakya, Suman; Prakash, G. Vijaya

2015-03-01

In this era of novel technological materials, inorganic-organic (IO) materials has emerged as new class of materials for their application in photonic materials, miniaturized sensors, optoelectronic devices, non-linear optical apparatus by exploiting the properties of both constituents in a single entity. Here we present the formation and growth mechanism of two dimensional Inorganic-organic (IO) perovskite structures from anisotropically grown PbO hexagonal nanosheets, in three steps: Fabrication of hexagonal PbO nanosheets by the versatile bottom-up electrochemical deposition technique, iodinization of PbO into PbI2, followed by conversion of PbI2 into IO hybrid by the intercalation of organic moiety. A systematic and detailed structural study reveals that PbO nanosheet formation is more likely to result from an oriented attachment mechanism, in which the sheets formed by the reduction in surface area that happens during aggregation of small nanoparticle that each has a net dipole moment, which tends to form a self-assembled structure. Intercalation of organic moiety into the PbI2 layers yielded a selfassembled quantum-wells system of one of the IO hybrid, i.e. (C6H9C2H4NH3)2PbI4 (CHPI), sustaining the hexagonal shape.

Comparison between Modelled and Measured Magnetic Field Scans of Different Planar Coil Topologies for Stress Sensor Applications.

PubMed

Gibbs, Robert; Moreton, Gregory; Meydan, Turgut; Williams, Paul

2018-03-21

The investigation of planar coils of differing topologies, when combined with a magnetostrictive amorphous ribbon to form a stress-sensitive self-inductor, is an active research area for applications as stress or pressure sensors. Four topologies of planar coil (Circular, Mesh, Meander, and Square) have been constructed using copper track on 30 mm wide PCB substrate. The coils are energized to draw 0.4 A and the resulting magnetic field distribution is observed with a newly developed three-dimensional magnetic field scanner. The system is based on a variably angled Micromagnetics ® STJ-020 tunneling magneto-resistance sensor with a spatial resolution of 5-10 µm and sensitivity to fields of less than 10 A/m. These experimental results are compared with the fields computed by ANSYS Maxwell ® finite element modelling of the same topologies. Measured field shape and strength correspond well with the results of modelling, including direct observation of corner and edge effects. Three-dimensional analysis of the field shape produced by the square coil, isolating the components H ( x ) and H ( z ) , is compared with the three-dimensional field solutions from modelling. The finite element modelling is validated and the accuracy and utility of the new system for three-dimensional scanning of general stray fields is confirmed.