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Sample records for heterogeneous mixed-valence system

  1. How fast is optically induced electron transfer in organic mixed valence systems?

    PubMed

    Lambert, C; Moos, M; Schmiedel, A; Holzapfel, M; Schäfer, J; Kess, M; Engel, V

    2016-07-28

    The rate of thermally induced electron transfer in organic mixed valence compounds has thoroughly been investigated by e.g. temperature dependent ESR spectroscopy. However, almost nothing is known about the dynamics of optically induced electron transfer processes in such systems. Therefore, we investigated these processes in mixed valence compounds based on triphenylamine redox centres bridged by conjugated spacers by NIR transient absorption spectroscopy with fs-time resolution. These experiments revealed an internal conversion (IC) process to be on the order of 50-200 fs which is equivalent to the back electron transfer after optical excitation into the intervalence charge transfer band. This IC is followed by ultrafast cooling to the ground state within 1 ps. Thus, in the systems investigated optically induced electron transfer is about 3-4 orders of magnitude faster than thermally induced ET. PMID:27376572

  2. Charge-transfer transitions in triarylamine mixed-valence systems: the effect of temperature

    NASA Astrophysics Data System (ADS)

    Coropceanu, V.; Lambert, C.; Nöll, G.; Brédas, J. L.

    2003-05-01

    The temperature dependence of inter-valence charger-transfer transitions has been investigated for three triarylamine-based mixed-valence systems: (bis-{4-[ N, N-di(4-methoxyphenyl)amino]-phenyl}butadiyne, 1+), (4,4 '-bis[ N, N-di(4-methoxyphenyl)amino] biphenyl, 2+), and ( N, N, N', N'-tetraphenyl-1,4-phenylenediamine, 3+). Although the band shape of 1+- 3+ changes with temperature, neither the position of the transition maximum nor the integral intensity are significantly affected by temperature. The shape of the absorption bands is analyzed in the framework of a dynamic vibronic model.

  3. X-ray photoelectron spectroscopy of copper(II), copper(I), and mixed valence systems.

    PubMed

    Rupp, H; Weser, U

    1976-01-01

    X-ray photoelectron spectroscopy using copper(II), copper(I) and the mixed valence Cu(II)/Cu(I) compounds was employed as a means of studying electron transfer reactions in copper proteins. The X-ray photoelectron spectra of copper(II) compounds display characteristic satellites of both variable size and resolution. Some of these satellites could be assigned to specific ligand interactions. Unlike electron paramagnetic resonance spectroscopy, the X-ray photoelectron spectroscopic measurements of copper(I) compounds allowed the unequivocal assignment of this oxidation state. No satellites at all could be detected in the Cu(I) spectra. Furthermore, established mixed valence Cu(II)/Cu(I) complexes including Cu2SO3-CuSO3-2H2O and Cu4Cl5 (ethylenediamine)2 proved essentially a mixture of distinct portions of Cu(I) and Cu(II). This indicates that both oxidation states of copper survive in such complexes. In contrast, all Cu X-ray photoelectron signals of the more tentatively described mixed valence complexes Na2Cu3S3 and the mineral covellite, CuI4CuII2(S2)2S2, could be attributed exclusively to Cu(I). In view of the known binding of copper with sulfur in many copper proteins, it was of utmost importance to study the copper-sulfur interactions. We have demonstrated the absence of Cu(II) in CuS. This indicates strong metal-induced polarization of sulfur resulting in electron transfer to copper to yield Cu(I). PMID:953045

  4. Transition from a Metal-Localized Mixed-Valence Compound to a Fully Delocalized and Bridge-Biased Electrophore in a Ruthenium-Amine-Ruthenium Tricenter System.

    PubMed

    Tang, Jian-Hong; Shao, Jiang-Yang; He, Yan-Qin; Wu, Si-Hai; Yao, Jiannian; Zhong, Yu-Wu

    2016-07-18

    A series of cyclometalated diruthenium complexes with a redox-active amine bridge were synthesized. Depending on the terminal ligands of the ruthenium components and the substituent on the amine unit, the one-electron-oxidized state can be either in the form of a weakly or strongly coupled mixed-valence diruthenium complex, a fully charge-delocalized three-center system, or a bridge-biased electrophore. This transition among different electronic forms was supported by electrochemistry, near-infrared absorption, electron paramagnetic resonance, and density functional theory analysis. PMID:27246707

  5. Mixed Valence Niobium

    NASA Astrophysics Data System (ADS)

    Keating, Steven James

    1992-01-01

    susceptibility is obscured by superconductivity of NbN and Nb impurities. No evidence of an oxide superconductor was found in the Sr-Nb-O system.

  6. Electric-field-driven electron-transfer in mixed-valence molecules.

    PubMed

    Blair, Enrique P; Corcelli, Steven A; Lent, Craig S

    2016-07-01

    Molecular quantum-dot cellular automata is a computing paradigm in which digital information is encoded by the charge configuration of a mixed-valence molecule. General-purpose computing can be achieved by arranging these compounds on a substrate and exploiting intermolecular Coulombic coupling. The operation of such a device relies on nonequilibrium electron transfer (ET), whereby the time-varying electric field of one molecule induces an ET event in a neighboring molecule. The magnitude of the electric fields can be quite large because of close spatial proximity, and the induced ET rate is a measure of the nonequilibrium response of the molecule. We calculate the electric-field-driven ET rate for a model mixed-valence compound. The mixed-valence molecule is regarded as a two-state electronic system coupled to a molecular vibrational mode, which is, in turn, coupled to a thermal environment. Both the electronic and vibrational degrees-of-freedom are treated quantum mechanically, and the dissipative vibrational-bath interaction is modeled with the Lindblad equation. This approach captures both tunneling and nonadiabatic dynamics. Relationships between microscopic molecular properties and the driven ET rate are explored for two time-dependent applied fields: an abruptly switched field and a linearly ramped field. In both cases, the driven ET rate is only weakly temperature dependent. When the model is applied using parameters appropriate to a specific mixed-valence molecule, diferrocenylacetylene, terahertz-range ET transfer rates are predicted. PMID:27394108

  7. Electric-field-driven electron-transfer in mixed-valence molecules

    NASA Astrophysics Data System (ADS)

    Blair, Enrique P.; Corcelli, Steven A.; Lent, Craig S.

    2016-07-01

    Molecular quantum-dot cellular automata is a computing paradigm in which digital information is encoded by the charge configuration of a mixed-valence molecule. General-purpose computing can be achieved by arranging these compounds on a substrate and exploiting intermolecular Coulombic coupling. The operation of such a device relies on nonequilibrium electron transfer (ET), whereby the time-varying electric field of one molecule induces an ET event in a neighboring molecule. The magnitude of the electric fields can be quite large because of close spatial proximity, and the induced ET rate is a measure of the nonequilibrium response of the molecule. We calculate the electric-field-driven ET rate for a model mixed-valence compound. The mixed-valence molecule is regarded as a two-state electronic system coupled to a molecular vibrational mode, which is, in turn, coupled to a thermal environment. Both the electronic and vibrational degrees-of-freedom are treated quantum mechanically, and the dissipative vibrational-bath interaction is modeled with the Lindblad equation. This approach captures both tunneling and nonadiabatic dynamics. Relationships between microscopic molecular properties and the driven ET rate are explored for two time-dependent applied fields: an abruptly switched field and a linearly ramped field. In both cases, the driven ET rate is only weakly temperature dependent. When the model is applied using parameters appropriate to a specific mixed-valence molecule, diferrocenylacetylene, terahertz-range ET transfer rates are predicted.

  8. Mixed Valence and Spin Fluctuations in Cerium

    NASA Astrophysics Data System (ADS)

    Andraka, Bohdan

    The pseudobinary alloys Ce(Ni(,x)Co(,1-x))(,2), (Ce(,x)La(,1-x))Ni(,2) and (Ce(,x)Y(,1-x))Ni(,2), where 0 < x < 1, have been studied. The room temperature lattice constant, the magnetic susceptibility in the 6 to 300 K temperature range, the low temperature specific heat in the 0.4 to 25 K range and the electrical resistivity in the 0.4 to 300 K range were measured. Additionally, X -ray absorption around L(,3) edge has been studied using the synchroton radiation. Both, thermodynamic and L(,3) probes yield similar results for the changes of valence of Ce across these systems. We have established that Ce is in the saturated valence state in the Ce(Ni(,x)Co(,1 -x))(,2) for x < 0.25. The valence decreases with x in the 0.25 to 1 concentration range. Similarly, the valence of Ce decreases in the (Ce, Y)Ni(,2) systems upon substitution of Y for Ce. The results obtained for the (Ce(,x)La(,1 -x))Ni(,2) system are interpreted in terms of changes of the Ce('3+) impurity levels. Spin fluctuations due to the 3d electrons play an important role in these systems.

  9. Organic mixed-valence compounds: a playground for electrons and holes.

    PubMed

    Heckmann, Alexander; Lambert, Christoph

    2012-01-01

    Mixed-valence (MV) compounds are excellent model systems for the investigation of basic electron-transfer (ET) or charge-transfer (CT) phenomena. These issues are important in complex biophysical processes such as photosynthesis as well as in artificial electronic devices that are based on organic conjugated materials. Organic MV compounds are effective hole-transporting materials in organic light emitting diodes (OLEDs), solar cells, and photochromic windows. However, the importance of organic mixed-valence chemistry should not be seen in terms of the direct applicability of these species but the wealth of knowledge about ET phenomena that has been gained through their study. The great variety of organic redox centers and spacer moieties that may be combined in MV systems as well as the ongoing refinement of ET theories and methods of investigation prompted enormous interest in organic MV compounds in the last decades and show the huge potential of this class of compounds. The goal of this Review is to give an overview of the last decade in organic mixed valence chemistry and to elucidate its impact on modern functional materials chemistry. PMID:22095940

  10. Molecular spintronics in mixed-valence magnetic dimers: the double-exchange blockade mechanism.

    PubMed

    Soncini, Alessandro; Mallah, Talal; Chibotaru, Liviu F

    2010-06-16

    We theoretically investigate the charge and spin transport through a binuclear Fe(III)Fe(III) iron complex connected to two metallic electrodes. During the transport process, the Fe(III)Fe(III) dimer undergoes a one-electron reduction (Coulomb blockade transport regime), leading to the reduced mixed-valence Fe(II) Fe(III) species. For such a system, the additional electron may be fully delocalized leading to the stabilization of the highest spin ground state S = 9/2 by the double exchange mechanism, while the original Fe(III)Fe(III) has usually an S = 0 spin ground state due to the antiferromagnetic exchange coupling between the two Fe(III) ions. Intuitively, the spin delocalization within the mixed-valence complex may be thought to favor charge and spin transport through the molecule between the two metallic electrodes. Contrary to such an intuitive concept, we find that the increased delocalization leads in fact to a blocking of the transport, if the exchange coupling interaction within the Fe(III)Fe(III) dimer is antiferromagnetic. This is due to the violation of the spin angular momentum conservation, where a change of half a unit of spin (DeltaS = 1/2) is allowed between two different redox states of the molecule. The result is explained in terms of a double-exchange blockade mechanism, triggered by the interplay between spin delocalization and antiferromagnetic coupling between the magnetic cores. Consequently, ferromagnetically coupled dimers are shown not to be affected by the double-exchange blockade mechanism. The situation is evocative of the onset and removal of giant magnetoresistance in the conductance of diamagnetic layers, as a function of the relative alignment of the magnetization of two weakly antiferromagnetically coupled ferromagnetic contacts. Numerical simulations accounting for the effect of vibronic coupling show that the spin current increases as a function of spin delocalization in Class I and Class II mixed-valence dimers. The signature

  11. Hierarchical Heteroaggregation of Binary Metal-Organic Gels with Tunable Porosity and Mixed Valence Metal Sites for Removal of Dyes in Water

    PubMed Central

    Mahmood, Asif; Xia, Wei; Mahmood, Nasir; Wang, Qingfei; Zou, Ruqiang

    2015-01-01

    Hierarchical heteronuclear metal-organic gels (MOGs) based on iron (Fe) and aluminium (Al) metal-organic framework (MOF) backbones bridged by tri-carboxylate ligands have firstly been synthesized by simple solvothermal method. Monometallic MOGs based on Fe or Al give homogenous monoliths, which have been tuned by introduction of heterogeneity in the system (mismatched growth). The developed gels demonstrate that surface areas, pore volumes and pore sizes can be readily tuned by optimizing heterogeneity. The work also elaborates effect of heterogeneity on size of MOG particles which increase substantially with increasing heterogeneity as well as obtaining mixed valence sites in the gels. High surface areas (1861 m2/g) and pore volumes (9.737 cc/g) were obtained for heterogeneous gels (0.5Fe-0.5Al). The large uptakes of dye molecules (290 mg/g rhodamine B and 265 mg/g methyl orange) with fast sorption kinetics in both neutral and acidic mediums show good stability and accessibility of MOG channels (micro and meso-/macropores), further demonstrating their potential applications in catalysis and sorption of large molecules. PMID:26014755

  12. Magnetic properties of mixed-valence tetranuclear iron clusters: electron transfer versus exchange interactions

    NASA Astrophysics Data System (ADS)

    Borras-Almenar, J. J.; Coronado, E.; Georges, R.; Gómez-García, C. J.

    1992-02-01

    In order to obtain the energy levels of a mixed-valence [Fe 4S 4] 3+ cubane-type cluster, we develop a model that takes into account the electron delocalization within the cluster as well as the superexchange interactions. Trends of level pattern are discussed as a function of the sign and magnitude of transfer intergrals, and compared with those obtained on mixed-valence dimers and trimers.

  13. Composition dependence of charge and magnetic length scales in mixed valence manganite thin films

    NASA Astrophysics Data System (ADS)

    Singh, Surendra; Freeland, J. W.; Fitzsimmons, M. R.; Jeen, H.; Biswas, A.

    2016-07-01

    Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La1‑yPry)1‑xCaxMnO3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La0.4Pr0.6)1‑xCaxMnO3 films with x = 0.33 and 0.375, across the MIT temperature. We combine electrical transport (resistance) measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties.

  14. Localization-Delocalization in Bridged Mixed-Valence Metal Clusters: Vibronic PKS Model Revisited.

    PubMed

    Palii, A; Tsukerblat, B; Clemente-Juan, J M; Aldoshin, S M

    2015-09-24

    Here we describe a new vibronic model of mixed valence (MV) dimer inspired by the conventional Piepho, Krausz, and Schatz (PKS) approach. We attempted to partially lift the main restriction of the PKS model dealing with the vibronically independent moieties of a MV molecule. The refined version of the PKS model in which the bridging ligands are included deals with the three main interactions: electron transfer (integral t0) related to the high-symmetric ligand configuration, on-site vibronic coupling (parameter υ) arising from the modulation of the crystal field on the metal sites by the breathing displacements of their nearest ligand surroundings, and intercenter vibronic coupling (parameter ζ) describing the dependence of the electron transfer on ligand positions in the course of their breathing movement. We apply the modified model to the analysis of the adiabatic potentials and electronic density distributions in the minima of their lower sheets for the cases of one-electron MV dimer with long and short bridges and for the two-electron MV dimer exhibiting a valence disproportionation effect. The inclusion of the intercenter interaction in addition to the conventional PKS coupling is shown to produce a strong effect on the degree of localization in MV dimers and, in particular, on the assignments to the Robin and Day classes and on the conditions of stabilization of valence disproportionated states in bielectron transfer systems. PMID:26305153

  15. Composition dependence of charge and magnetic length scales in mixed valence manganite thin films.

    PubMed

    Singh, Surendra; Freeland, J W; Fitzsimmons, M R; Jeen, H; Biswas, A

    2016-01-01

    Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La1-yPry)1-xCaxMnO3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La0.4Pr0.6)1-xCaxMnO3 films with x = 0.33 and 0.375, across the MIT temperature. We combine electrical transport (resistance) measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties. PMID:27461993

  16. Composition dependence of electronic, magnetic, transport and morphological properties of mixed valence manganite thin films

    DOE PAGESBeta

    Singh, Surendra; Freeland, J. W.; Fitzsimmons, Michael R.; Jeen, H.; Biswas, A.

    2016-07-27

    Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La1-yPry)1-xCaxMnO3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La0.4Pr0.6)1-xCaxMnO3 films with x = 0.33 and 0.375, across the MIT temperature. We combine electrical transport (resistance)more » measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties.« less

  17. Charge density waves and local states in quasi-one-dimensional mixed valence inorganic complexes

    NASA Astrophysics Data System (ADS)

    Conradson, S. D.; Stroud, M. A.; Zietlow, M. H.; Swanson, B. I.; Baeriswyl, D.; Bishop, A. R.

    1988-02-01

    The ground state structures and local states associated with chemical defects in quasi-one-dimensional halogen ( X) bridged transition metal ( M) mixed valence solids of MX and MMX type have been studied. An adiabatic Hartree-Fock theoretical framework is presented and representative members are classified. The MX materials provide a class whose strong electron-phonon coupling usually favors a charge-density-wave (CDW) ground state. However, the coupling strength can be chemically tuned (e.g., by extension to MMX systems) or altered by pressure, driving the ground state structures towards, e.g., a bond-order-wave (BOW) phase. Electron-phonon driven self-trapped states are expected in both the CDW or BOW regimes. Resonance Raman spectra of the MMX solid K 4[Pt 2(P 2O 5H 2) 4Cl]·H 2O show, in addition to the homogeneous ground state modes, sharp new features with excitation profiles shifted to the red of the intervalence-charge-transfer (IVCT) band. We attribute these new bands to a local polaron state formed by oxidation of the Pt 2Cl chain by a chemical defect. The observed spectral characteristics of this local state are in good agreement with theoretical predictions.

  18. Composition dependence of charge and magnetic length scales in mixed valence manganite thin films

    PubMed Central

    Singh, Surendra; Freeland, J. W.; Fitzsimmons, M. R.; Jeen, H.; Biswas, A.

    2016-01-01

    Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La1−yPry)1−xCaxMnO3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La0.4Pr0.6)1−xCaxMnO3 films with x = 0.33 and 0.375, across the MIT temperature. We combine electrical transport (resistance) measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties. PMID:27461993

  19. Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.

    PubMed

    Mangaud, E; de la Lande, A; Meier, C; Desouter-Lecomte, M

    2015-12-14

    The quantum dynamics of electron transfer in mixed-valence organic compounds is investigated using a reaction path model calibrated by constrained density functional theory (cDFT). Constrained DFT is used to define diabatic states relevant for describing the electron transfer, to obtain equilibrium structures for each of these states and to estimate the electronic coupling between them. The harmonic analysis at the diabatic minima yields normal modes forming the dissipative bath coupled to the electronic states. In order to decrease the system-bath coupling, an effective one dimensional vibronic Hamiltonian is constructed by partitioning the modes into a linear reaction path which connects both equilibrium positions and a set of secondary vibrational modes, coupled to this reaction coordinate. Using this vibronic model Hamiltonian, dissipative quantum dynamics is carried out using Redfield theory, based on a spectral density which is determined from the cDFT results. In a first benchmark case, the model is applied to a series of mixed-valence organic compounds formed by two 1,4-dimethoxy-3-methylphenylene fragments linked by an increasing number of phenylene bridges. This allows us to examine the coherent electron transfer in extreme situations leading to a ground adiabatic state with or without a barrier and therefore to the trapping of the charge or to an easy delocalization. PMID:26041466

  20. Ferrocenyl-ended thieno-vinylene oligomers: donor-acceptor polarization and mixed-valence properties with emphasis on the raman mapping of localized-to-delocalized transitions.

    PubMed

    Casado, Juan; Rodríguez González, Sandra; Ruiz Delgado, M Carmen; Moreno Oliva, María; López Navarrete, Juan T; Caballero, Ruben; de la Cruz, Pilar; Langa, Fernando

    2009-03-01

    What's your role? New oligothiophene-vinylene compounds have been synthesized to study the role of the conjugated chain in two different cases (see scheme; MV=mixed valence). The electronic and molecular structures were analyzed by means of electronic, X-ray photoelectron, and Raman spectroscopy, together with thermo spectroscopy, electrochemistry, and DFT calculations.New oligothiophene-vinylene compounds have been synthesized in order to study the role of the conjugated chain in two different cases: 1) when push-pull action operates between an electron-donor and an electron-acceptor group at the ends of the thiophene-vinylene conjugated chain, and 2) when mixed-valence action is induced by single oxidation of the same chain functionalized at both terminal positions with ferrocene groups leading to competition between the donor groups. The electronic and molecular structures are analyzed by means of electronic, X-ray photoelectron and Raman spectroscopies, together with thermospectroscopy, electrochemistry and density functional theory calculations. The cyclic voltammetry processes have been followed by spectrochemistry. It is shown that the radical cation of the diferrocenyl derivative is a class III mixed-valence system (i.e., fully delocalized) according to its Raman spectrum. Moreover, by Raman thermo-spectroscopy the thermal transition of this radical cation from a delocalized (class III, room temperature) to a localized (class II, -160 degrees C) state is scanned. In all cases the Raman study is paralleled by an electronic absorption spectroscopic analysis. Structure-property relationships are proposed for molecules of two important fields of very active research as that of the non-linear optics (i.e., organic optoelectronic) and that of the mixed-valence systems (i.e., charge-transfer processes). PMID:19165843

  1. Electrical conductivity in two mixed-valence liquids.

    PubMed

    Yao, Wenzhi; Kelley, Steven P; Rogers, Robin D; Vaid, Thomas P

    2015-06-01

    Two different room-temperature liquid systems were investigated, both of which conduct a DC electrical current without decomposition or net chemical transformation. DC electrical conductivity is possible in both cases because of the presence of two different oxidation states of a redox-active species. One system is a 1 : 1 molar mixture of n-butylferrocene (BuFc) and its cation bis(trifluoromethane)sulfonimide salt, [BuFc(+)][NTf2(-)], while the other is a 1 : 1 molar mixture of TEMPO and its cation bis(trifluoromethane)sulfonimide salt, [TEMPO(+)][NTf2(-)]. The TEMPO-[TEMPO(+)][NTf2(-)] system is notable in that it is an electrically conducting liquid in which the conductivity originates from an organic molecule in two different oxidation states, with no metals present. Single-crystal X-ray diffraction of [TEMPO(+)][NTf2(-)] revealed a complex structure with structurally different cation-anion interactions for cis- and trans [NTf2(-)] conformers. The electron transfer self-exchange rate constant for BuFc/BuFc(+) in CD3CN was determined by (1)H NMR spectroscopy to be 5.4 × 10(6) M(-1) s(-1). The rate constant allowed calculation of an estimated electrical conductivity of 7.6 × 10(-5)Ω(-1) cm(-1) for BuFc-[BuFc(+)][NTf2(-)], twice the measured value of 3.8 × 10(-5)Ω(-1) cm(-1). Similarly, a previously reported self-exchange rate constant for TEMPO/TEMPO(+) in CH3CN led to an estimated conductivity of 1.3 × 10(-4)Ω(-1) cm(-1) for TEMPO-[TEMPO(+)][NTf2(-)], a factor of about 3 higher than the measured value of 4.3 × 10(-5)Ω(-1) cm(-1). PMID:25960288

  2. Energetics and thermodynamic stability of the mixed valence ytterbium germanides.

    PubMed

    Balducci, G; Brutti, S; Ciccioli, A; Gigli, G; Palenzona, A; Pani, M

    2007-05-17

    The results of an experimental study concerning the thermodynamic stability of the Yb germanides, described as intermediate valence compounds, complemented by a computational investigation for the Yb3Ge5 compound are reported. These compounds belong to the rare earth (RE) tetrelides (tetrel = Si, Ge, i.e., group 14 elements), a class of intermetallic materials showing unusual and promising physical properties (giant magnetocaloric effect, magnetostriction, and magnetoresistence). The high-temperature decomposition reactions of the Yb-Ge intermediate phases were studied experimentally by means of the KEMS (Knudsen effusion mass spectrometry) and KEWL (Knudsen effusion weight loss) techniques. From the reaction enthalpies derived by measuring the Yb(g) decomposition pressures as a function of temperature, the heats of formation of five out of six of the intermediate phases in the Yb-Ge system were calculated. From the computational side, the stability of the Yb3Ge5(s) compound has been investigated by DFT-LCAO-B3LYP (density functional theory-linear combination of atomic orbitals-hybrid b3lyp exchange-correlation functional) first principles calculations deriving its equilibrium geometry and the enthalpy of formation at 0 K in relation to the intermediate valence state of Yb in the lattice. PMID:17444673

  3. Mixed-valence trinuclear manganese clusters: Influence of the electronic transfer on the magnetic properties

    NASA Astrophysics Data System (ADS)

    Gomez-Garcia, C. J.; Coronado, E.; Pourroy, G.

    1990-05-01

    The magnetic behavior of mixed-valence trinuclear clusters d4-d4-d5 is discussed on the basis of a model which takes into account valence delocalization and Heisenberg exchange. This model considers the competing effect between the electronic transfer and the localization of the extra electron due to an asymmetry of the triangular entity. The magnetic properties of the mixed-valence oxo-centered Mn(II)-Mn(III)-Mn(III) complexes formulated as Mn3O(O2CR)6L3 (R=Me, L=pyridine) are discussed on the basis of the developed model, supporting a significant intramolecular electron transfer. A comparison of these results to those previously reported by assuming a valence-trapped model is given.

  4. Epitaxial growth and electronic properties of mixed valence YbAl3 thin films

    NASA Astrophysics Data System (ADS)

    Chatterjee, Shouvik; Sung, Suk Hyun; Baek, David J.; Kourkoutis, Lena F.; Schlom, Darrell G.; Shen, Kyle M.

    2016-07-01

    We report the growth of thin films of the mixed valence compound YbAl3 on MgO using molecular-beam epitaxy. Employing an aluminum buffer layer, epitaxial (001) films can be grown with sub-nm surface roughness. Using x-ray diffraction, in situ low-energy electron diffraction, and aberration-corrected scanning transmission electron microscopy, we establish that the films are ordered in the bulk as well as at the surface. Our films show a coherence temperature of 37 K, comparable to that reported for bulk single crystals. Photoelectron spectroscopy reveals contributions from both f13 and f12 final states establishing that YbAl3 is a mixed valence compound and shows the presence of a Kondo Resonance peak near the Fermi-level.

  5. Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

    USGS Publications Warehouse

    Sherman, David M.

    1986-01-01

    A molecular orbital description, based on spin-unrestricted X??-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.

  6. Electron transfer in mixed-valence tetranuclear iron clusters. Orbital effects and magnetic properties

    NASA Astrophysics Data System (ADS)

    Borrás-Almenar, J. J.; Coronado, E.; Georges, R.; Gomez-García, C. J.

    1993-11-01

    The energy levels and magnetic properties of mixed-valence iron clusters with cubane structure are studied from a model that takes into account the different electron transfer paths between the e g-type metal orbitals via the p orbitals of the bridging atoms. The interplay between double exchange and superexchange on the magnetic properties are discussed, including distortion effects of the cubane structure from T d to D 2d symmetries.

  7. Bio-inspired hydrogenase models: mixed-valence triion complexes as proton reduction catalysts.

    PubMed

    Ghosh, Shishir; Hogarth, Graeme; Holt, Katherine B; Kabir, Shariff E; Rahaman, Ahibur; Unwin, David G

    2011-10-28

    Mixed-valence triiron complexes Fe(3)(CO)(7-x)(PPh(3))(x)(μ-edt)(2) (x = 0-2) have been prepared and are shown to act as proton reduction catalysts. Catalysis takes place via an ECEC mechanism with a reduced overpotential of ca. 0.45 V for Fe(3)(CO)(7)(μ-edt)(2) as compared to the corresponding diiron complex. PMID:21912795

  8. Di- and Trinuclear Mixed-Valence Copper Amidinate Complexes from Reduction of Iodine

    PubMed Central

    Lane, Andrew C.; Barnes, Charles L.; Antholine, William E.; Wang, Denan; Fiedler, Adam T.; Walensky, Justin R.

    2016-01-01

    Molecular examples of mixed-valence copper complexes through chemical oxidation are rare but invoked in the mechanism of substrate activation, especially oxygen, in copper-containing enzymes. To examine the cooperative chemistry between two metals in close proximity to each other we have begun to study the reactivity of a dinuclear Cu(I) amidinate complex. The reaction of [(2,6-Me2C6H3N)2C(H)]2Cu2, 1, with I2 in THF, CH3CN, and toluene affords three new mixed-valence copper complexes, [(2,6-Me2C6H3N)2C(H)]2Cu2(μ2-I3)(THF)2, 2, [(2,6-Me2C6H3N)2C(H)]2Cu2(μ2-I)(NCMe)2, 3, and [(2,6-Me2C6H3N)2C(H)]3Cu3(μ3-I)2, 4, respectively. The first two compounds have been characterized by UV-Vis and EPR spectroscopy and their molecular structure determined by X-ray crystallography. Both di- and trinuclear mixed-valence intermediates have been characterized for the reaction of compound 1 to compound 4 and the molecular structure of 4 has been determined by X-ray crystallography. The electronic structure of each of these complexes has also been investigated using density functional theory. PMID:26252561

  9. Neptunium (VI) and neptunium (VI/V) mixed valence cluster compounds

    SciTech Connect

    May, Iain

    2008-01-01

    {sup VI}O{sub 2}Cl{sub 2}(thf)]{sub n} offers the potential for more detailed exploration of neptunyl(VI) chemistry while the synthesis of the mixed valence cluster complex [{l_brace}Np{sup VI}O{sub 2}Cl{sub 2}{r_brace}{l_brace}Np{sup V}O{sub 2}Cl(thf){sub 3}{r_brace}{sub 2}] allows neptunyl(V) 'cation-cation' interactions to be proved in a molecular system.

  10. Stabilization of Th{sup 3+} ions into mixed-valence thorium fluoride

    SciTech Connect

    Dubois, Marc; Dieudonne, Belto; Mesbah, Adel; Bonnet, Pierre; El-Ghozzi, Malika; Renaudin, Guillaume; Avignant, Daniel

    2011-01-15

    The unusual oxidation state +3 of the thorium has been stabilized into a lithium containing non-stoichiometric mixed-valence (III/IV) thorium fluorinated phase with formula Li{sub 2+x}Th{sub 12}F{sub 50} (0mixed-valence III/IV thorium fluoride. The electrochemical insertion of Li{sup +} ions into the open channels of the host matrix has been carried out at 60 {sup o}C, using an alkylcarbonate PC-LiClO{sub 4} 1 M electrolyte. The Li{sup +} and Th{sup 3+} contents, both in the starting composition and the Li{sup +} inserted ones, were investigated by high resolution solid state {sup 7}Li NMR and EPR, respectively. -- Graphical abstract: Electrochemical insertion of Li{sup +} ions into mixed-valence III/IV thorium fluoride and EPR spectra for the raw and inserted compounds. Display Omitted

  11. Metal-metal interactions in weakly coupled mixed-valence E- and Z-diferrocenylethylene complexes.

    PubMed

    Chen, Y J; Pan, D S; Chiu, C F; Su, J X; Lin, S J; Kwan, K S

    2000-03-01

    To study metal-to-metal interactions in mixed-valence states of two weakly coupling ferrocenyl groups assembled in E or Z conformation on an ethylenic double bond, E-1,2-dimethyldiferrocenylethylene (1), Z-1,2-dimethyldi-ferrocenylethylene (2), and 1,2-diferrocenylcyclohexene (3) were synthesized and structurally characterized. Crystals of 1 are triclinic, P1, with a = 7.494(9) A, b = 10.801(3) A, c = 11.971(2) A, alpha = 102.17(2) degrees, beta = 106.12(9) degrees, gamma = 90.42(2) degrees, V = 907.8 A3, and Z = 2. Crystals of 2 are monoclinic, P2(1)/c, with a = 13.601(8) A, b = 11.104(4) A, c = 13.732(1) A, beta = 114.26(7) degrees, V = 1890.8(3) A3, and Z = 4. Crystals of 3 are orthorhombic, P2(1)2(1)2(1), with a = 5.766(2) A, b = 13.090(1) A, c = 26.695(2) A, V = 2014.9(3) A3, and Z = 4. Intervalence transition spectra (IT) and electrochemical data have been determined and compared with those of diferrocenyl-benzene (para, ortho, and meta). The comproportionation constants in nitrobenzene at 25 degrees C were found to be 490 and 813 for 1 and 3, respectively. That of 2 was not measured because of the fact that 2+ isomerizes rapidly in all solvents tested, yielding nearly a racemic mixture of E and Z conformers. This finding helps to clear the paradoxical phenomenon between experimental results of mixed-valence complexes of E- and Z-1,2-bis(1'-ethyl-1-ferrocenyl)-1,2-dimethylethylene and theories. The stability of the mixed-valence species was discussed in terms of resonance delocalization, Coulomb repulsion energy, inductive effect, magnetic interaction, structural factors, and statistical factor. According to our analysis based on the Hush formalism, the contribution due to Coulomb repulsion energy dominates the overall stability of the mixed-valence state in 1+, 2+, and 3+. Stabilization that arises from resonance delocalization is only minor and contributes less than 4% to the overall stability, even in 3+ where linked Cp rings and the ethylenic plane are

  12. Multipartite entanglement in heterogeneous systems

    NASA Astrophysics Data System (ADS)

    Goyeneche, Dardo; Bielawski, Jakub; Życzkowski, Karol

    2016-07-01

    Heterogeneous bipartite quantum pure states, composed of two subsystems with a different number of levels, cannot have both reductions maximally mixed. In this work, we demonstrate the existence of a wide range of highly entangled states of heterogeneous multipartite systems consisting of N >2 parties such that every reduction to one and two parties is maximally mixed. Two constructions of generating genuinely multipartite maximally entangled states of heterogeneous systems for an arbitrary number of subsystems are presented. Such states are related to quantum error correction codes over mixed alphabets and mixed orthogonal arrays. Additionally, we show the advantages of considering heterogeneous systems in practical implementations of multipartite steering.

  13. Interconnecting heterogeneous database management systems

    NASA Technical Reports Server (NTRS)

    Gligor, V. D.; Luckenbaugh, G. L.

    1984-01-01

    It is pointed out that there is still a great need for the development of improved communication between remote, heterogeneous database management systems (DBMS). Problems regarding the effective communication between distributed DBMSs are primarily related to significant differences between local data managers, local data models and representations, and local transaction managers. A system of interconnected DBMSs which exhibit such differences is called a network of distributed, heterogeneous DBMSs. In order to achieve effective interconnection of remote, heterogeneous DBMSs, the users must have uniform, integrated access to the different DBMs. The present investigation is mainly concerned with an analysis of the existing approaches to interconnecting heterogeneous DBMSs, taking into account four experimental DBMS projects.

  14. The electronic structure and optical properties of organic mixed valence anion radicals

    SciTech Connect

    Liberko, C.A.

    1992-01-01

    The electronic structure of planar and helical organic mixed valence anion radicals was studied. Cyanoimine derivatives of planar diquinones were synthesized and studied by electrochemical methods. Their anion radicals were generated electrochemically and found to be stable in air. These species had electronic absorptions in the near infrared region. The Visible and near infrared spectra as well as IR vibrational data are consistent with delocalized anion radicals. The molecular orbital energy level coefficients obtained from PPP semi-empirical molecular orbital calculations on neutral quinones, imides and cyanoimine derivatives of quinones, were used to correlate experimental data of their anion radicals. The calculation correlated the long wavelength absorptions of the anion radicals confirming that the absorptions arise from electronic transitions in delocalized species. The calculation was also valuable for assigning ESR hyperfine splittings. Including minor geometric perturbations in the calculation provides a method of predicting localization in mixed valence ion radicals. Helicene diquinones were studied by cyclic voltammetry. Their anion radicals, generated electrochemically, were studied by visible, near infrared, and ESR spectroscopies. The anion radicals were found to have electronic absorptions in the near infrared region tailing into the infrared. PPP calculations were consistent with the experimental data only if transannular interaction between the ends of the helix was included. The calculations and experimental observations are consistent with an electronic structure in which the anion radical is not only delocalized around the helix but also between the ends of the helix bonding them together in a Mobius fashion.

  15. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

    NASA Astrophysics Data System (ADS)

    Pastore, Mariachiara; Helal, Wissam; Evangelisti, Stefano; Leininger, Thierry; Malrieu, Jean-Paul; Maynau, Daniel; Angeli, Celestino; Cimiraglia, Renzo

    2008-05-01

    In this paper, the problem of the calculation of the electronic structure of mixed-valence compounds is addressed in the frame of multireference perturbation theory (MRPT). Using a simple mixed-valence compound (the 5,5' (4H,4H')-spirobi[ciclopenta[c]pyrrole] 2,2',6,6' tetrahydro cation), and the n-electron valence state perturbation theory (NEVPT2) and CASPT2 approaches, it is shown that the ground state (GS) energy curve presents an unphysical "well" for nuclear coordinates close to the symmetric case, where a maximum is expected. For NEVPT, the correct shape of the energy curve is retrieved by applying the MPRT at the (computationally expensive) third order. This behavior is rationalized using a simple model (the ionized GS of two weakly interacting identical systems, each neutral system being described by two electrons in two orbitals), showing that the unphysical well is due to the canonical orbital energies which at the symmetric (delocalized) conformation lead to a sudden modification of the denominators in the perturbation expansion. In this model, the bias introduced in the second order correction to the energy is almost entirely removed going to the third order. With the results of the model in mind, one can predict that all MRPT methods in which the zero order Hamiltonian is based on canonical orbital energies are prone to present unreasonable energy profiles close to the symmetric situation. However, the model allows a strategy to be devised which can give a correct behavior even at the second order, by simply averaging the orbital energies of the two charge-localized electronic states. Such a strategy is adopted in a NEVPT2 scheme obtaining a good agreement with the third order results based on the canonical orbital energies. The answer to the question reported in the title (is this theoretical approach a reliable tool for a correct description of these systems?) is therefore positive, but care must be exercised, either in defining the orbital energies

  16. Electrochromism in the near-infrared absorption spectra of bridged ruthenium mixed-valence complexes

    SciTech Connect

    Oh, D.H.; Boxer, S.G. )

    1990-10-24

    Many experimental and theoretical approaches have been developed to characterize the chemical and physical properties of mixed-valence complexes. These molecules may possess metals in differing oxidation states which participate in intervalence charge-transfer transitions. In principle, these transitions should be strongly affected by an external electric field. Such electrochromism can provide a direct and sensitive approach to investigating the electronic properties of molecules. The authors report the first measurements of the effects of an externally applied electric field on the near-infrared absorption spectra of ((NH{sub 3}){sub 5}Ru){sub 2}L{sup 5+} (L = pyrazine or 4,4{prime}-bipyridine). Significant differences are observed between the two complexes, illustrating the range of electronic interactions between the metal centers.

  17. Role of the topology on the magnetic properties of mixed-valence trinuclear manganese clusters

    NASA Astrophysics Data System (ADS)

    Gómez-García, C. J.; Coronado, E.; Georges, R.; Pourroy, G.

    1992-09-01

    The magnetic behavior of mixed-valence trinuclear clusters d 5-d 4-d 4 is discussed on the basis of a model that takes into acount the competing effect between valence delocalization and both Heisenberg exchange and distortion of the trimer. For the first time, the different transfer pathways are taken into account. As far as the magnetic properties are concerned, the model anticipates drastic differences depending on the geometry of the entity, with a ferromagnetic behavior in linear trimers and an antiferromagnetic behavior in triangular entities, very similar in apperance to that expected from the valence-trapped model. The sensitivity of the magnetic properties to the electronic delocalization is discussed in both cases.

  18. Neutral-Type One-Dimensional Mixed-Valence Halogen-Bridged Platinum Chain Complexes with Large Charge-Transfer Band Gaps.

    PubMed

    Otake, Ken-Ichi; Otsubo, Kazuya; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kitagawa, Hiroshi

    2016-03-01

    One-dimensional (1D) electronic systems have attracted significant attention for a long time because of their various physical properties. Among 1D electronic systems, 1D halogen-bridged mixed-valence transition-metal complexes (the so-called MX chains) have been thoroughly studied owing to designable structures and electronic states. Here, we report the syntheses, structures, and electronic properties of three kinds of novel neutral MX-chain complexes. The crystal structures consist of 1D chains of Pt-X repeating units with (1R,2R)-(-)-diaminocychlohexane and CN(-) in-plane ligands. Because of the absence of a counteranion, the neutral MX chains have short interchain distances, so that strong interchain electronic interaction is expected. Resonance Raman spectra and diffuse-reflectance UV-vis spectra indicate that their electronic states are mixed-valence states (charge-density-wave state: Pt(2+)···X-Pt(4+)-X···Pt(2+)···X-Pt(4+)-X···). In addition, the relationship between the intervalence charge-transfer (IVCT) band gap and the degree of distortion of the 1D chain shows that the neutral MX chains have a larger IVCT band gap than that of cationic MX-chain complexes. These results provide new insight into the physical and electronic properties of 1D chain compounds. PMID:26901774

  19. NaCu6Se4: a layered compound with mixed valency and metallic properties.

    PubMed

    Sturza, Mihai; Malliakas, Christos D; Bugaris, Daniel E; Han, Fei; Chung, Duck Young; Kanatzidis, Mercouri G

    2014-11-17

    A new ternary compound NaCu6Se4 was synthesized from the reaction of Cu in a molten sodium polyselenide flux. The compound crystallizes in trigonal space group R3̅m with a = 4.0465(3) Å and c = 41.493(5) Å. The crystal structure contains flat two-dimensional slabs of (1)/∞[Cu6Se4] with a unique structural arrangement, separated by Na cations. The compound contains mixed valency and has a high conductivity of ∼3 × 10(3) S cm(-1) at room temperature, and exhibits increasing conductivity with decreasing temperature, indicating metallic behavior. A small positive thermopower (4-11 μV K(-1) from 300 to 500 K) and Hall effect measurements indicate p-type transport with a carrier concentration of ∼2.8(3) × 10(21) cm(-3) and a hole mobility of ∼8.75 cm(2) V(-1) s(-1) at 300 K. NaCu6Se4 exhibits temperature-independent Pauli paramagnetism. PMID:25360672

  20. Synthesis and thermolytic behavior of mixed-valence homo- and heterometallic group 14 alkoxides

    SciTech Connect

    Teff, D.J.; Minear, C.D.; Baxter, D.V.; Caulton, K.G.

    1998-05-18

    The mixed-valence molecule Sn{sup II}Sn{sup IV} (OPr){sub 6} is conveniently synthesized and is shown to exchange bridging and terminal alkoxides in solution in its Sn({micro}-OPr){sub 3}Sn(OPr){sub 3} structure. Pb{sub 3}SnO(POr){sub 8} is synthesized and shown to undergo an intramolecular fluxional process in solution. Both molecules are sufficiently volatile for CVD study, and comparison of CVD behaviors of these and of M(OPr){sub 2} (M = Sn, Pb), Sn(POr){sub 4}, SnZr(OPr){sub 6}, and Pb{sub 3}-ZrO(OPr){sub 8} shows the reducing capacity of the isopropoxide moiety dominates the thermolytic behavior of all these species, giving metallic Sn or Pb in all cases. Only Zr, when it is present, forms ZrO{sub 2}. The oxide in Pb{sub 3}SnO(POr){sub 8}yields PbO (and 2 Pb{sup 0} and 1 Sn{sup 0}), in contrast to the relative electropositivity of Sn and Pb, a fact attributed to kinetic control of CVD behavior.

  1. Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira

    2014-02-01

    Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (νCN) vibrations found in [(NH3)5RuIIINCFeII(CN)5]- (FeRu) dissolved in D2O and formamide and [(NC)5FeIICNPtIV(NH3)4NCFeII(CN)5]4- (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the νCN modes in the electronic ground state. The FTIR spectra of the νCN modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic νCN modes. The vibrational mode anharmonicities of the individual νCN modes range from 14 to 28 cm-1. The mixed-mode anharmonicities range from 2 to 14 cm-1. In general, the bridging νCN mode is most weakly coupled to the radial νCN mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four νCN modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D2O. The νCN modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm-1. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the νCN modes in cyanide-bridged transition metal mixed valence complexes.

  2. [Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods.

    PubMed

    Kaupp, Martin; Karton, Amir; Bischoff, Florian A

    2016-08-01

    The radical anion [Al2O4](-) has been identified as a rare example of a small gas-phase mixed-valence system with partially localized, weakly coupled class II character in the Robin/Day classification. It exhibits a low-lying C2v minimum with one terminal oxyl radical ligand and a high-lying D2h minimum at about 70 kJ/mol relative energy with predominantly bridge-localized-hole character. Two identical C2v minima and the D2h minimum are connected by two C2v-symmetrical transition states, which are only ca. 6-10 kJ/mol above the D2h local minimum. The small size of the system and the absence of environmental effects has for the first time enabled the computation of accurate ab initio benchmark energies, at the CCSDT(Q)/CBS level using W3-F12 theory, for a class-II mixed-valence system. These energies have been used to evaluate wave function-based methods [CCSD(T), CCSD, SCS-MP2, MP2, UHF] and density functionals ranging from semilocal (e.g., BLYP, PBE, M06L, M11L, N12) via global hybrids (B3LYP, PBE0, BLYP35, BMK, M06, M062X, M06HF, PW6B95) and range-separated hybrids (CAM-B3LYP, ωB97, ωB97X-D, LC-BLYP, LC-ωPBE, M11, N12SX), the B2PLYP double hybrid, and some local hybrid functionals. Global hybrids with about 35-43% exact-exchange (EXX) admixture (e.g., BLYP35, BMK), several range hybrids (CAM-B3LYP, ωB97X-D, ω-B97), and a local hybrid provide good to excellent agreement with benchmark energetics. In contrast, too low EXX admixture leads to an incorrect delocalized class III picture, while too large EXX overlocalizes and gives too large energy differences. These results provide support for previous method choices for mixed-valence systems in solution and for the treatment of oxyl defect sites in alumosilicates and SiO2. Vibrational gas-phase spectra at various computational levels have been compared directly to experiment and to CCSD(T)/aug-cc-pV(T+d)Z data. PMID:27434425

  3. Crystallographic Studies on the Mechanisms of the Cluster Formation and the Higher Order Structure Evolution of Mixed-valence Polyoxometalates

    NASA Astrophysics Data System (ADS)

    Ozeki, Tomoji

    The advantages of the use of synchrotron radiation for single crystal X-ray diffraction experiments were exploited to obtain a deeper understanding of the chemistry of polyoxometalates through structural investigations. The pH dependence of the structures of {Mo154-x} mixed-valence oxomolybdate clusters were investigated by analyzing the structures of systematically prepared compounds containing wheel-shaped mixed-valence polyoxometalates with 138, 142, 148, 150, or 152 molybdenum atoms. Direct correlation was observed between the nuclearity of the clusters with the pH of the mother liquor. On the other hand, the geometries of extended structures do not show apparent correlation with the pH. They turned out to be determined by the structures of the constituent polyoxometalate. The pH of the mother liquor exerts influence on the extended structure through the structures of the constituent clusters. Such systematic preparation—structure determination study was enabled by the use of synchrotron radiation.

  4. Synthesis and characterization of MnCrO4, a new mixed-valence antiferromagnet.

    PubMed

    Nalbandyan, Vladimir B; Zvereva, Elena A; Yalovega, Galina E; Shukaev, Igor L; Ryzhakova, Anastasiya P; Guda, Alexander A; Stroppa, Alessandro; Picozzi, Silvia; Vasiliev, Alexander N; Whangbo, Myung-Hwan

    2013-10-21

    A new orthorhombic phase, MnCrO4, isostructural with MCrO4 (M = Mg, Co, Ni, Cu, Cd) was prepared by evaporation of an aqueous solution, (NH4)2Cr2O7 + 2 Mn(NO3)2, followed by calcination at 400 °C. It is characterized by redox titration, Rietveld analysis of the X-ray diffraction pattern, Cr K edge and Mn K edge XANES, ESR, magnetic susceptibility, specific heat and resistivity measurements. In contrast to the high-pressure MnCrO4 phase where both cations are octahedral, the new phase contains Cr in a tetrahedral environment suggesting the charge balance Mn(2+)Cr(6+)O4. However, the positions of both X-ray absorption K edges, the bond lengths and the ESR data suggest the occurrence of some mixed-valence character in which the mean oxidation state of Mn is higher than 2 and that of Cr is lower than 6. Both the magnetic susceptibility and the specific heat data indicate an onset of a three-dimensional antiferromagnetic order at TN ≈ 42 K, which was confirmed also by calculating the spin exchange interactions on the basis of first principles density functional calculations. Dynamic magnetic studies (ESR) corroborate this scenario and indicate appreciable short-range correlations at temperatures far above TN. MnCrO4 is a semiconductor with activation energy of 0.27 eV; it loses oxygen on heating above 400 °C to form first Cr2O3 plus Mn3O4 and then Mn1.5Cr1.5O4 spinel. PMID:24090277

  5. Synthesis and spectral characterization of trinuclear, oxo-centered, carboxylate-bridged, mixed-valence iron complexes with Schiff bases

    NASA Astrophysics Data System (ADS)

    Singh, Atresh Kumar; Singh, Alok Kumar

    2012-10-01

    Some novel trinuclear, oxo-centered, carboxylate-bridged, mixed-valence iron complexes of the general formula [Fe3O(OOCR)3(SB)3L3] (where R = C13H27, C15H31 or C17H35, HSB = Schiff bases and L = Ethanol) have been synthesized by the stepwise substitutions of acetate ions from μ3-oxo-hexa(acetato)tri(aqua)iron(II)diiron(III), first with straight chain carboxylic acids and then with Schiff bases. The complexes were characterized by elemental analyses, molecular weight determinations and spectral (electronic, infrared, FAB mass, Mössbauer and powder XRD) studies. Molar conductance measurements indicated the complexes to be non-electrolytes in nitrobenzene. Bridging nature of carboxylate and Schiff base anions in the complexes was established by their infrared spectra. Mössbauer spectroscopic studies indicated two quadrupole-split doublets due to Fe(II) and Fe(III) ions at 80, 200 and 295 K, confirming the complexes are mixed-valence species. This was also supported by the observed electronic spectra of the complexes. Magnetic susceptibility measurements displayed octahedral geometry around iron in mixed-valence state and a net antiferromagnetic exchange coupling via μ-oxo atom. Trinuclear nature of the complexes was confirmed by their molecular weight determination and FAB mass spectra. A plausible structure for these complexes has been established on the basis of spectral and magnetic moment data.

  6. Simulating Ru L3-Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    SciTech Connect

    Kuiken, Benjamin E. Van; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-04-26

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  7. Redox preparation of mixed-valence cobalt manganese oxide nanostructured materials: highly efficient noble metal-free electrocatalysts for sensing hydrogen peroxide

    NASA Astrophysics Data System (ADS)

    Kuo, Cheng-Chi; Lan, Wen-Jie; Chen, Chun-Hu

    2013-12-01

    High-performance hydrogen peroxide sensors provide valuable signals of biological interactions, disorders, and developing of diseases. Low-cost metal oxides are promising alternatives but suffer from low conductivity and sensing activity. Multi-component metal oxides are excellent candidates to accomplish these challenges, but the composition inhomogeneity is difficult to manage with conventional material preparation. We demonstrated redox preparation strategies to successfully synthesize highly homogeneous, noble metal-free H2O2 sensors of spinel nanostructured cobalt manganese oxides with enhanced conductivity, multiple mixed-valence features, and efficient H2O2 sensing activities. The designed redox reactions accompanied with material nucleation/formation are the key factors for compositional homogeneity. High conductivity (1.5 × 10-2 S cm-1) and H2O2 sensing activity (12 times higher than commercial Co3O4) were achieved due to the homogeneous multiple mixed-valence systems of Co(ii)/(iii) and Mn(iii)/(iv). A wide linear detection range (from 0.1 to 25 mM) with a detection limit of 15 μM was observed. Manganese species assist the formation of large surface area nanostructures, enhancing the H2O2 reduction activities, and inhibit the sensing interference. The material controls of hierarchical nanostructures, elemental compositions, porosity, and electrochemical performances are highly associated with the reaction temperatures. The temperature-dependent properties and nanostructure formation mechanisms based on a reaction rate competition are proposed.High-performance hydrogen peroxide sensors provide valuable signals of biological interactions, disorders, and developing of diseases. Low-cost metal oxides are promising alternatives but suffer from low conductivity and sensing activity. Multi-component metal oxides are excellent candidates to accomplish these challenges, but the composition inhomogeneity is difficult to manage with conventional material

  8. Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason.

    PubMed

    Renz, Manuel; Kaupp, Martin

    2012-11-01

    The Robin-Day class II/III mixed-valence character is established quantum-chemically for a series of mixed-valence diquinone radical anions. Particular emphasis is placed on the radical anion of tetrathiafulvalenedibenzoquinone, Q-TTF-Q, which has recently been used to evaluate constrained density functional approaches (CDFT) and new range hybrid functionals. Using a computational protocol based on hybrid functionals with 35-42% exact-exchange admixture and inclusion of solvent models during the structure optimization, it is demonstrated that a) Q-TTF-Q(•-), 1, and the related diquinone radical anions 2-4 are all delocalized class III species in the gas phase and in nonpolar solvents, in contrast to previous assumptions; b) 1,4,5,8-anthracenetetraone radical anion, 2, remains class III in polar aprotic solvents, c) systems 1, 3 and 4 become class II, providing excellent agreement between computed and experimental intervalence charge-transfer excitations, thermal electron-transfer (ET) barriers and ESR hyperfine couplings. The direct conductor-like screening model for real solvents (D-COSMO-RS) allows the inclusion of specific hydrogen-bonding effects without the computational effort of molecular dynamics simulations and provides increased ET barriers, as well as a predicted incipient symmetry breaking for 2, due to hydrogen bonding in alcohol solvents. For the first time D-COSMO-RS optimizations in solvent mixtures have been evaluated. As previous computational studies of Q-TTF-Q(•-) neglected solvent effects during structure optimizations and obtained charge localization in gas-phase optimizations by CDFT or by exaggerated exact-exchange admixtures, they provided at best the right answer for the wrong reason. PMID:23025699

  9. Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

    SciTech Connect

    Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira

    2014-02-28

    Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectra of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.

  10. Electronic Structure and Bonding in Co-Based Single and Mixed Valence Oxides: A Quantum Chemical Perspective.

    PubMed

    Singh, Vijay; Major, Dan Thomas

    2016-04-01

    The mixed valence cobalt oxide, Co3O4, is a potential candidate as a photovoltaic (PV) material, which also exhibits intriguing chemical and catalytic properties. Here, we present a comparative study of the electronic, magnetic, and chemical bonding properties of mixed valence Co3O4 (i.e., Co(2+/3+)) with the related single valence CoO (i.e., Co(2+)) and Co2O3 (i.e., Co(3+)) oxides using density functional theory (DFT). We have employed a range of theoretical methods, including pure DFT, DFT+U, and a range-separated exchange-correlation functional (HSE06). We compare the electronic structure and band gap of the oxide materials, with available photoemission spectroscopy and optical band gaps. Our calculations suggest that the bonding between Co(3+) and O(2-) ions in Co2O3 and Co3O4 and Co(2+) and O(2-) ions in CoO and Co3O4 are rather different. We find that Co2O3 and Co3O4 are weakly correlated materials, whereas CoO is a strongly correlated material. Furthermore, our computed one-electron energy level diagrams reveal that strong Co-O antibonding states are present at the top of the valence band for all the cobalt oxides, hinting at a defect tolerant capacity in these materials. These results, which give a detailed picture of the chemical bonding in related single and mixed valence cobalt oxides, may serve as a guide to enhance the PV or photoelectrochemical activity of Co3O4, by reducing its internal defect states or changing its electronic structure by doping or alloying with suitable elements. PMID:27010797

  11. Torsionally controlled electronic coupling in mixed-valence oxodimolybdenum nitrosyl scorpionates--a DFT study.

    PubMed

    Romańczyk, Piotr P; Noga, Klemens; Włodarczyk, Andrzej J; Nitek, Wojciech; Broclawik, Ewa

    2010-09-01

    reduction) controls the prospective intramolecular through-bond electron transfer in the mixed valence form. Our DFT modeling demonstrates that a maximum delocalization (via a hole-transfer mechanism) of the unpaired electron in 1'(-), measured as a spin population on the nonreduced Mo2 center, is achieved for the structure with a torsional deflection of 23 degrees, at a cost of 16.5 kcal/mol. These results show that the electron exchange along the Mo-O-Mo array in the originally fully valence-trapped {17e:16e}(-) complexes may be controlled and can be thermally activated (e.g., using a high-boiling solvent or by irradiation at ca. 50-200 cm(-1)). PMID:20799734

  12. Electron transfer in tetranuclear mixed-valence iron clusters. Role of the topology on the magnetic properties

    NASA Astrophysics Data System (ADS)

    Borras-Almenar, J. J.; Coronado, E.; Georges, R.; Gomez-Garcia, C. J.

    1992-10-01

    The energy levels and magnetic properties of mixed-valence d 5d 5d 5d 6 clusters are studied from a model that takes into account the electron transfers between orbitally nondegenerate orbitals of the metal ions, and superexchange interactions. The influence of the electron transfer on the spin state energies and magnetic properties is examined as a function of the geometry of the tetranuclear cluster, including the limiting cases with T d and D 4h symmetries. For geometries close to the tetrahedral, effects of antiferromagnetic superexchange interactions are also discussed.

  13. Synchrotron x-ray fluorescence microprobe: Quantification and mapping of mixed valence state samples using micro-XANES

    SciTech Connect

    Sutton, S.R. ); Bajt, S. Department of Applied Science, Brookhaven National Laboratory, Upton, New York 11973 ); Delaney, J. ); Schulze, D. ); Tokunaga, T. )

    1995-02-01

    The synchrotron x-ray fluorescence microprobe is a valuable instrument for quantification and mapping of mixed valence state samples with high spatial resolution and elemental sensitivity. A method has been developed for quantifying the proportions of Fe[sup 2+] and Fe[sup 3+] with 100 [mu]m spatial resolution and better than 100 ppm sensitivity using x-ray absorption near-edge structure (XANES). Applications of valence state mapping have been made to selenium in water-saturated sediments and manganese associated with wheat roots attacked by the take-all fungus.

  14. [Systemic mastocytosis: a heterogeneous disease].

    PubMed

    Hermans, M A W; Verburg, M; van Laar, J A M; van Hagen, P M; Pasmans, S G M A; van Daele, P L A

    2016-01-01

    Systemic mastocytosis (SM) is an acquired myeloproliferative disease, which is caused by an uncontrolled proliferation of aberrant mast cells. SM patients can have very different clinical phenotypes and may therefore initially present to different specialties. Diagnosis is often delayed because many physicians are unfamiliar with this illness. This can lead to substantial morbidity and puts patients at risk of complications such as severe anaphylaxis. Measurement of serum tryptase levels is always a sensible first step in the diagnostic work-up, but a normal serum tryptase does not rule out SM completely, and a bone marrow biopsy is essential for a conclusive diagnosis. Here, we describe two patient cases to illustrate the heterogeneous nature of this disease, and provide an overview of the symptoms, diagnostic work-up and current treatments options for SM. PMID:27229688

  15. Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study

    SciTech Connect

    Alam, Aftab; Johnson, Duane D.

    2014-06-01

    Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an “alloy” problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state near the spectroscopic value of νs=3.53. Ce valency in compounds depends on its steric volume and local chemistry. For La doping, Ce valency shifts towards γ-like Ce3+, as expected from steric volume; for Co doping, valency depends on local Ce-site chemistry and steric volume. Our approach captures the key origins of anomalous valency and site-preference chemistry in complex compounds.

  16. Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study

    NASA Astrophysics Data System (ADS)

    Alam, Aftab; Johnson, D. D.

    2014-06-01

    Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an "alloy" problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state near the spectroscopic value of νs=3.53. Ce valency in compounds depends on its steric volume and local chemistry. For La doping, Ce valency shifts towards γ-like Ce3+, as expected from steric volume; for Co doping, valency depends on local Ce-site chemistry and steric volume. Our approach captures the key origins of anomalous valency and site-preference chemistry in complex compounds.

  17. The first example of a mixed valence ternary compound of silver with random distribution of Ag(I) and Ag(II) cations.

    PubMed

    Mazej, Zoran; Michałowski, Tomasz; Goreshnik, Evgeny A; Jagličić, Zvonko; Arčon, Iztok; Szydłowska, Jadwiga; Grochala, Wojciech

    2015-06-28

    The reaction between colourless AgSbF6 and sky-blue Ag(SbF6)2 (molar ratio 2 : 1) in gaseous HF at 323 K yields green Ag3(SbF6)4, a new mixed-valence ternary fluoride of silver. Unlike in all other Ag(I)/Ag(II) systems known to date, the Ag(+) and Ag(2+) cations are randomly distributed on a single 12b Wyckoff position at the 4̄ axis of the I4̄3d cell. Each silver forms four short (4 × 2.316(7) Å) and four long (4 × 2.764(6) Å) contacts with the neighbouring fluorine atoms. The valence bond sum analysis suggests that such coordination would correspond to a severely overbonded Ag(I) and strongly underbonded Ag(II). Thorough inspection of thermal ellipsoids of the fluorine atoms closest to Ag centres reveals their unusual shape, indicating that silver atoms must in fact have different local coordination spheres; this is not immediately apparent from the crystal structure due to static disorder of fluorine atoms. The Ag K-edge XANES analysis confirmed that the average oxidation state of silver is indeed close to +1⅓. The optical absorption spectra lack features typical of a metal thus pointing out to the semiconducting nature of Ag3(SbF6)4. Ag3(SbF6)4 is magnetically diluted and paramagnetic (μ(eff) = 1.9 μ(B)) down to 20 K with a very weak temperature independent paramagnetism. Below 20 K weak antiferromagnetism is observed (Θ = -4.1 K). Replacement of Ag(I) with potassium gives K(I)2Ag(II)(SbF6)4 which is isostructural to Ag(I)2Ag(II)(SbF6)4. Ag3(SbF6)4 is a genuine mixed-valence Ag(I)/Ag(II) compound, i.e. Robin and Day Class I system (localized valences), despite Ag(I) and Ag(II) adopting the same crystallographic position. PMID:25815902

  18. Mixed-valence iron minerals on Venus: Fe(2+)-Fe(3+) oxides and oxy-silicates formed by surface-atmosphere interactions

    NASA Technical Reports Server (NTRS)

    Burns, Roger G.; Straub, Darcy W.

    1992-01-01

    Inferences from these investigations are that Fe(3+)-bearing minerals such as hematite magnesioferrite, acmite, and epidote are thermodynamically unstable, and that magnetite is the predominant mixed-valence iron oxide mineral on venus. Recently, the Fe(2+)-Fe(3+) silicate mineral laihunite was proposed to be a reaction product of olivine with the venusian atmosphere. This possibility is discussed further here. We suggest that other mixed-valence Fe(2+)-Fe(3+)-Oz-OH(-) silicates could also result from surface-atmosphere interactions on Venus. Topics discussed include the following: (1) conversion of hematite to magnetite; (2) stability of laihunite; (3) the possible existence of oxy-amphiboles and oxy-micas on Venus; and (4) other mixed-valence Fe(2+)-Fe(3+) silicates likely to exist on Venus.

  19. Interoperability of heterogeneous distributed systems

    NASA Astrophysics Data System (ADS)

    Zaschke, C.; Essendorfer, B.; Kerth, C.

    2016-05-01

    To achieve knowledge superiority in today's operations interoperability is the key. Budget restrictions as well as the complexity and multiplicity of threats combined with the fact that not single nations but whole areas are subject to attacks force nations to collaborate and share information as appropriate. Multiple data and information sources produce different kinds of data, real time and non-real time, in different formats that are disseminated to the respective command and control level for further distribution. The data is most of the time highly sensitive and restricted in terms of sharing. The question is how to make this data available to the right people at the right time with the right granularity. The Coalition Shared Data concept aims to provide a solution to these questions. It has been developed within several multinational projects and evolved over time. A continuous improvement process was established and resulted in the adaptation of the architecture as well as the technical solution and the processes it supports. Coming from the idea of making use of existing standards and basing the concept on sharing of data through standardized interfaces and formats and enabling metadata based query the concept merged with a more sophisticated service based approach. The paper addresses concepts for information sharing to facilitate interoperability between heterogeneous distributed systems. It introduces the methods that were used and the challenges that had to be overcome. Furthermore, the paper gives a perspective how the concept could be used in the future and what measures have to be taken to successfully bring it into operations.

  20. Synthesis of a Neutral Mixed-Valence Diferrocenyl Carborane for Molecular Quantum-Dot Cellular Automata Applications.

    PubMed

    Christie, John A; Forrest, Ryan P; Corcelli, Steven A; Wasio, Natalie A; Quardokus, Rebecca C; Brown, Ryan; Kandel, S Alex; Lu, Yuhui; Lent, Craig S; Henderson, Kenneth W

    2015-12-14

    The preparation of 7-Fc(+) -8-Fc-7,8-nido-[C2 B9 H10 ](-) (Fc(+) FcC2 B9 (-) ) demonstrates the successful incorporation of a carborane cage as an internal counteranion bridging between ferrocene and ferrocenium units. This neutral mixed-valence Fe(II) /Fe(III) complex overcomes the proximal electronic bias imposed by external counterions, a practical limitation in the use of molecular switches. A combination of UV/Vis-NIR spectroscopic and TD-DFT computational studies indicate that electron transfer within Fc(+) FcC2 B9 (-) is achieved through a bridge-mediated mechanism. This electronic framework therefore provides the possibility of an all-neutral null state, a key requirement for the implementation of quantum-dot cellular automata (QCA) molecular computing. The adhesion, ordering, and characterization of Fc(+) FcC2 B9 (-) on Au(111) has been observed by scanning tunneling microscopy. PMID:26516063

  1. Effects of ion aggregation on the intervalence transfer band of the mixed-valence biferrocenium cation in solution

    SciTech Connect

    Lowery, M.D.; Hammack, W.S.; Drickamer, H.G.; Hendrickson, D.N.

    1987-12-23

    The concentration dependence of the energy (E/sup op/) of the intervalence transfer (IT) electronic absorption band of mixed-valence biferrocenium triiodide dissolved in either nitrobenzene or dichloromethane is examined. In nitrobenzene, E/sup op/ increases rapidly from approx. 5.57 to approx. 6.05 x 10/sup 3/ cm/sup -1/ in the 0.24-0.4 mM range, whereupon further increases in the concentration of biferrocenium triiodide lead to E/sup op/ increasing more gradually to a value approx. 6.3 x 10/sup 3/ cm/sup -1/ at 24 mM. On the other hand, the full width at half maximum (..delta.. anti v/sub 1/2) and the transition moment of the IT band decrease with increasing concentration for biferrocenium triiodide in nitrobenzene. E/sup op/ increases, ..delta.. anti v/sub 1/2 remains constant, and the transition moment of the IT band increases with increasing concentration for biferrocenium triiodide in dichloromethane in the more limited range of 0.30-0.95 mM. These concentration dependencies of the IT band for biferrocenium triiodide are attributable to variable degrees of ion aggregation in solution. The concentration dependencies of the electrical conductivity of solutions of biferrocenium triiodide in either nitrobenzene or dichloromethane substantiate this proposal. IT band contours obtained at different concentrations are fit to the PKS vibronic model to yield parameters that characterize the electronic and vibronic coupling within the mixed-valence biferrocenium cation.

  2. Nature of the magnetic ground state in the mixed valence compound CeRuSn: a single-crystal study.

    PubMed

    Fikáček, J; Prokleška, J; Prchal, J; Custers, J; Sechovský, V

    2013-10-16

    We report on detailed low-temperature measurements of the magnetization, the specific heat and the electrical resistivity on high-quality CeRuSn single crystals. The compound orders antiferromagnetically at T(N) = 2.8 K with the Ce(3+) ions locked within the a-c plane of the monoclinic structure. Magnetization shows that below T(N) CeRuSn undergoes a metamagnetic transition when applying a magnetic field of 1.5 and 0.8 T along the a- and c-axis, respectively. This transition manifests in a tremendous negative jump of ~25% in the magnetoresistance. The value of the saturated magnetization along the easy magnetization direction (c-axis) and the magnetic entropy above T(N) derived from specific heat data correspond to the scenario of only one third of the Ce ions in the compound being trivalent and carrying a stable Ce(3+) magnetic moment, whereas the other two thirds of the Ce ions are in a nonmagnetic tetravalent and/or mixed valence state. This is consistent with the low-temperature CeRuSn crystal structure i.e., a superstructure consisting of three unit cells of the CeCoAl type piled up along the c-axis, and in which the Ce(3+) ions are characterized by large distances from the Ru ligands while the Ce-Ru distances of the other Ce ions are much shorter causing a strong 4f-ligand hybridization and hence leading to tetravalent and/or mixed valence Ce ions. PMID:24055927

  3. Information flow in heterogeneously interacting systems.

    PubMed

    Yamaguti, Yutaka; Tsuda, Ichiro; Takahashi, Yoichiro

    2014-02-01

    Motivated by studies on the dynamics of heterogeneously interacting systems in neocortical neural networks, we studied heterogeneously-coupled chaotic systems. We used information-theoretic measures to investigate directions of information flow in heterogeneously coupled Rössler systems, which we selected as a typical chaotic system. In bi-directionally coupled systems, spontaneous and irregular switchings of the phase difference between two chaotic oscillators were observed. The direction of information transmission spontaneously switched in an intermittent manner, depending on the phase difference between the two systems. When two further oscillatory inputs are added to the coupled systems, this system dynamically selects one of the two inputs by synchronizing, selection depending on the internal phase differences between the two systems. These results indicate that the effective direction of information transmission dynamically changes, induced by a switching of phase differences between the two systems. PMID:24465282

  4. Theoretical and experimental study of high-magnetic-field XMCD spectra at the L2,3 absorption edges of mixed-valence rare-earth compounds

    NASA Astrophysics Data System (ADS)

    Kotani, Akio; Matsuda, Yasuhiro H.; Nojiri, Hiroyuki

    2009-11-01

    X-ray magnetic circular dichroism(XMCD) spectra at the L2,3 edges of mixed-valence rare-earth compounds in high magnetic fields are studied both theoretically and experimentally. The theoretical study is based on a new framework proposed recently by Kotani. The Zeeman splitting of 4f states, the mixed-valence character of 4f states, and the 4f-5d exchange interaction are incorporated into a single impurity Anderson model. New XMCD experiments in high magnetic fields up to 40 T are carried out for the mixed-valence compounds EuNi2(Si0.18Ge0.82)2 and YbInCu4 by using a miniature pulsed magnet, which was developed recently by Matsuda et al. The XMCD data are taken at 5 K by transmission measurements for incident X-rays with ± helicities at BL39XU in SPring-8. After giving a survey on recent developments in the theory of XMCD spectra for mixed-valence Ce and Yb compounds, we calculate the XMCD spectra of YbInCu4 at the field-induced valence transition around 32 T by applying the recent theoretical framework and by newly introducing at 32 T a discontinuous change in the Yb 4f level and that in the hybridization strength between the Yb 4f and conduction electrons. The calculated results are compared with the experimental ones.

  5. Solvent and metal dependent (1)H NMR hyperfine shifts in paramagnetic pentaamminemetal cyanide-bridged mixed-valence complexes.

    PubMed

    Laidlaw, William Michael; Thompson, Amber L; Denning, Robert Gordon

    2013-04-01

    (1)H NMR resonances, in several aprotic solvents, are reported for axial and equatorial ammonias coordinated to a single spin paramagnetic centre in the Robin-Day Class II cyanide-bridged mixed-valence cations [(OC)(5)Cr(μ-CN)M(NH(3))(5)](2+) (M = Ru, Os) as well as in the complex [(OC)(5)Re(μ-CN)Ru(NH(3))(5)](3+), whose synthesis and properties are reported herein. Using the appropriate isotropic hexaammine complex as a reference, the chemical shift difference between the ammonia protons, δ(ax) - δ(eq), is found to be very sensitive to the paramagnetic metal (M), the remote diamagnetic metal (Cr or Re) and also to the donor properties of the solvent (as well as the counter-ion) as a result of hydrogen bonding interactions. The difference varies linearly with the MMCT energy, and in [(OC)(5)Re(μ-CN)Ru(NH(3))(5)](3+) can be tuned from positive (δ(ax) > δ(eq)) to negative (δ(ax) < δ(eq)) through zero (δ(ax) = δ(eq)) by the choice of solvent. This reflects the sign and magnitude of the axial ligand field parameter which is in turn a result of changes in the π-donor-acceptor interactions between the donor-cyanide bridging group and the pentaammine metal unit. PMID:23361503

  6. New mixed-valence chromium structure type: NH{sub 4}Cr(CrO{sub 4}){sub 2}

    SciTech Connect

    Casari, Barbara M. . E-mail: casari@chem.gu.se; Wingstrand, Erica; Langer, Vratislav

    2006-01-15

    Synthesis and crystal structure of a new structure type of mixed Cr(III)/Cr(VI) chromates is reported. NH{sub 4}Cr(CrO{sub 4}){sub 2} was prepared from CrO{sub 3} in the presence of (NH{sub 4}){sub 2}Ce(NO{sub 3}){sub 6}. Since this is the first preparation of mixed valence ternary chromium oxides from aqueous solution, a reaction pathway for this synthesis is suggested. The crystal structure of NH{sub 4}Cr(CrO{sub 4}){sub 2} has been determined from three-dimensional X-ray data collected at low temperature, 173K. The structure belongs to the orthorhombic space group Pnma, with a=14.5206(10), b=5.4826(4), c=8.7041(7)A and Z=4. The title compound consists of corner-sharing chromium(III) octahedra and chromium(VI) tetrahedra forming a three-dimensional network with the composition [Cr(CrO{sub 4}){sub 2}]{sub n}{sup n-}, containing channels in which zigzag rows of ammonium ions balance the net charge.

  7. Two-band model for halogen-bridged mixed-valence transition-metal complexes. I. Ground state and excitation spectrum

    NASA Astrophysics Data System (ADS)

    Gammel, J. Tinka; Saxena, A.; Batistić, I.; Bishop, A. R.; Phillpot, S. R.

    1992-03-01

    We consider a 3/4-filled, two-band discrete tight-binding Peierls-Hubbard model for an isolated chain of a halogen-bridged, mixed-valence, transition-metal linear-chain complex (HMMC or MX chain). We have employed the adiabatic approximation in which the quantum fluctuations associated with phonons are implicitly treated as an external field for the electrons, and treat electron-electron effects in the Hartree-Fock approximation. We investigate ground states as functions of the model parameters and doping-induced and photoinduced excitations-kinks, polarons, bipolarons, and excitons. Results for several experimental observables, including the lattice distortion, the excess charge and spin densities of defects, and the optical absorption, are compiled. For the ground state, we find that the bond-order-wave (BOW) portion of the one-band phase diagram is eliminated from the two-band phase diagram, in agreement with the lack of real materials in the pure BOW phase. The extent of electron-hole asymmetry and of spatial localization or delocalization of defects is explored. Two separate solitons or polarons are compared with corresponding bipolarons. We demonstrate explicitly the need to employ the two-band model for a realistic modeling of the MX systems, focusing on three specific systems: (a) highly distorted, valence-localized (strongly charge-disproportionated) PtCl, (b) moderately distorted PtBr, and (c) weakly distorted, valence-delocalized (weak charge-density wave) PtI. The compilation of results reported here constitutes a reference resource against which the rapidly expanding experimental data can be compared.

  8. Metal-Metal Bonding in Trinuclear, Mixed-Valence [Ti3X12](4-) (X = F, Cl, Br, I) Face-Shared Complexes.

    PubMed

    Hewage, Jinasena W; Cavigliasso, Germán; Stranger, Robert

    2015-11-16

    Metal-metal bonding in structurally characterized In4Ti3Br12, comprising linear, mixed-valence d(1)d(2)d(1) face-shared [Ti3Br12](4-) units with a Ti-Ti separation of 3.087 Å and strong antiferromagnetic coupling (Θ = -1216 K), has been investigated using density functional theory. The antiferromagnetic configuration, in which the single d electron on each terminal Ti(III) (d(1)) metal center is aligned antiparallel to the two electrons occupying the central Ti(II) (d(2)) metal site, is shown to best agree with the reported structural and magnetic data and is consistent with an S = 0 ground state in which two of the four metal-based electrons are involved in a two-electron, three-center σ bond between the Ti atoms (formal Ti-Ti bond order of ∼0.5). However, the unpaired spin densities on the Ti sites indicate that while the metal-metal σ interaction is strong, the electrons are not fully paired off and consequently dominate the ground state antiferromagnetic coupling. The same overall partially delocalized bonding regime is predicted for the other three halide [Ti3X12](4-) (X = F, Cl, I) systems with the metal-metal bonding becoming weaker as the halide group is descended. The possibility of bond-stretch isomerism was also examined where one isomer has a symmetric structure with identical Ti-Ti bonds while the other is unsymmetric with one short and one long Ti-Ti bond. Although calculations indicate that the latter form is more stable, the barrier to interconversion between equivalent unsymmetric forms, where the short Ti-Ti bond is on one side of the trinuclear unit or the other, is relatively small such that at room temperature only the averaged (symmetric) structure is likely to be observed. PMID:26523831

  9. Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

    NASA Astrophysics Data System (ADS)

    Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

    2016-04-01

    The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

  10. Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex.

    PubMed

    Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

    2016-01-01

    The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe(III) ferromagnetically coupled and 24 diamagnetic low-spin Fe(II) ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe(II) cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic Fe(III) centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties. PMID:27033418

  11. Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

    PubMed Central

    Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

    2016-01-01

    The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties. PMID:27033418

  12. Heterogeneous magneto-superconducting systems

    NASA Astrophysics Data System (ADS)

    Erdin, Serkan

    2002-09-01

    We first present a new method to calculate the vortex and magnetization arrangement for a system of interacting superconductors and ferromagnets separated in space. The method is based on the static London-Maxwell equations and the corresponding energy. The possibility of superconducting (SC) vortices is included in this system. Using this method we analyze screening currents in a SC film induced by magnetic textures in a thin magnetic film. We assume that the two films are parallel and positioned close to each other, but interact exclusively via magnetic fields. We also consider the possibility of vortices within this SC film, and their interactions with the magnetic texture. As an example of such a magnetic texture we consider a single magnetic dot with magnetization perpendicular to the film. We derive the condition for which spontaneous formation of one, two or more vortices and antivortices is energetically favorable. We prove that, for a circular magnetic dot with perpendicular magnetization, when the vortex emerges in the SC film, the normal component of the magnetic field near the SC film changes sign outside of the dot range. Secondly, a square array of magnetic dots grown on a SC film in the presence of the antivortices is studied. We show that the symmetry of the array is spontaneously violated. The positions of the vortices and the antivortices are calculated, depending on the magnetization and the size of the dots. Next, ferromagnet-superconductor bilayers (FSB) are considered. The homogeneous state of a FSB with magnetization perpendicular to the layer can be unstable with respect to the formation of vortices in the superconducting layer. The developing topological instability in the FSB leads to formation of domains in which the direction of the magnetization in the magnetic film and the direction of vorticity in the superconducting film both alternate. These domain structures are studied both in the continuum and the discrete regimes.

  13. Compound C2, a product of the reaction of oxygen and the mixed-valence state of cytochrome oxidase. Optical evidence for a type-I copper.

    PubMed

    Chance, B; Saronio, C; Leigh, J S

    1979-03-01

    Compound C2 is a product of the reaction of O2 and the mixed-valence state of cytochrome oxidase. The mixed-valence state of membrane-bound cytochrome oxidase is obtained at -24 degrees C, by using either ferricyanide or yeast peroxidase complex ES as oxidants, and the configurations of oxidized haem a and its associated copper (a3+Cua2+) and of reduced haem a3 and its associated copper (ac3+.CO.Cua3+) are obtained. The mixed-valence-state cytochrome oxidase mixed with O2 at -24 degrees C and flash-photolysed at -60 to -100 degrees C reacts with O2 and initially forms an oxy compound (A2) similar to that formed from the fully reduced state (A1). Thereafter the course of the reaction differs from that obtained in the fully reduced state, and absorbance increases are observed at 740--750 nm and 609 nm and a decrease at 444 nm, with no increase in absorbance at 655 nm. One possible attribution of the absorbance increases is to charge-transfer interaction between the iron of haem a3 and the copper associated with haem a3, Cua3(2+), having properties of a type-I 'blue' copper. A possible attribution of the decrease in absorbance at 444 nm is to liganding of a3(2+). A related explanation is that the 609 nm absorbance involves a charge-transfer interaction of both iron and copper as a mixed-valence binuclear complex, Cua3, having properties of a non-blue copper. Intermediates in addition to Compound C2 are not yet identifiable by chemical or spectroscopic tests. The kinetic and equilibrium properties of Compound C2 are described. PMID:220956

  14. Solvatochromism and piezochromism of pentacyanoferrates(II) and of mixed valence iron(II)—iron(III) and ruthenium(II)—ruthenium(III) species

    NASA Astrophysics Data System (ADS)

    Burgess, J.

    1989-01-01

    Pressure effects on the MLCT bands of the pyrazine- and 4-cyanopyridine-pentacyanoferrate(II) anions have been established. The relation of these piezochromic effects to the solvatochromism of each complex is put into the correlation between these parameters developed for other d6 ternary complexes. The conformance of piezochromic and solvatochromic efrects on MMCT bands for diiron and diruthenium mixed valence complexes to this correlation is examined.

  15. Heterogeneous distributed query processing: The DAVID system

    NASA Technical Reports Server (NTRS)

    Jacobs, Barry E.

    1985-01-01

    The objective of the Distributed Access View Integrated Database (DAVID) project is the development of an easy to use computer system with which NASA scientists, engineers and administrators can uniformly access distributed heterogeneous databases. Basically, DAVID will be a database management system that sits alongside already existing database and file management systems. Its function is to enable users to access the data in other languages and file systems without having to learn the data manipulation languages. Given here is an outline of a talk on the DAVID project and several charts.

  16. Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS.

    PubMed

    Renz, Manuel; Kess, Martin; Diedenhofen, Michael; Klamt, Andreas; Kaupp, Martin

    2012-11-13

    A recently proposed quantum-chemical protocol for the description of the character of organic mixed-valence (MV) compounds, close from both sides to the localized/delocalized borderline, is evaluated and extended for a series of dinitroaryl radical anions 1-6. A combination of global hybrid functionals with exact-exchange admixtures of 35% (BLYP35) or 42% (BMK) with appropriate solvent modeling allows an essentially quantitative treatment of, for example, structural symmetry-breaking in Robin/Day class II systems, thermal electron transfer (ET) barriers, and intervalence charge-transfer (IV-CT) excitation energies, while covering also the delocalized class III cases. Global hybrid functionals with lower exact-exchange admixtures (e.g., B3LYP, M05, or M06) provide a too delocalized description, while functionals with higher exact-exchange admixtures (M05-2X, M06-2X) provide a too localized one. The B2PLYP double hybrid gives reasonable structures but far too small barriers in class II cases. The CAM-B3LYP range hybrid gives somewhat too high ET barriers and IV-CT energies, while the range hybrids ωB97X and LC-BLYP clearly exhibit too much exact exchange. Continuum solvent models describe the situation well in most aprotic solvents studied. The transition of 1,4-dinitrobenzene anion 1 from a class III behavior in aprotic solvents to a class II behavior in alcohols is not recovered by continuum solvent models. In contrast, it is treated faithfully by the novel direct conductor-like screening model for real solvents (D-COSMO-RS). The D-COSMO-RS approach, the TURBOMOLE implementation of which is reported, also describes accurately the increased ET barriers of class II systems 2 and 3 in alcohols as compared to aprotic solvents and can distinguish at least qualitatively between different aprotic solvents with identical or similar dielectric constants. The dominant role of the solvent environment for the ET character of these MV radical anions is emphasized, as in

  17. Optical properties of Eu{sup 2+}/Eu{sup 3+} mixed valence, silicon nitride based materials

    SciTech Connect

    Kate, Otmar M. ten; Vranken, Thomas; Kolk, Erik van der; Jansen, Antonius P.J.; Hintzen, Hubertus T.

    2014-05-01

    Eu{sub 2}SiN{sub 3}, a mixed valence europium nitridosilicate, has been prepared via solid-state reaction synthesis and its oxidation behavior and optical properties have been determined. Furthermore, the stability of several isostructural compounds of the type M{sup 2+}L{sup 3+}SiN{sub 3} has been predicted by using the density functional theory calculations, and verified by the actual synthesis of CaLaSiN{sub 3}, CaEuSiN{sub 3} and EuLaSiN{sub 3}. The band gap of CaLaSiN{sub 3} was found around 3.2 eV giving the material its yellow color. Eu{sub 2}SiN{sub 3} on the other hand is black due to a combination of the 4f–5d absorption band of Eu{sup 2+} and the charge transfer band of Eu{sup 3+}. Thermogravimetric analysis and Raman spectroscopic study of Eu{sub 2}SiN{sub 3} revealed that oxidation of this compound in dry air takes place via a nitrogen retention complex. - Graphical abstract: Energy level scheme of Eu{sub 2}SiN{sub 3} showing the occupied N{sup 3−} 2p band (blue rectangle), unoccupied Eu{sup 2+} 5d band (white rectangle), occupied Eu{sup 2+} 4f ground states (filled red circles) and unoccupied Eu{sup 2+} ground states (open red circles). - Highlights: • Density functional theory calculations on the stability of M{sup 2+}L{sup 3+}SiN{sub 3} compounds. • Solid-state reaction synthesis of Eu{sub 2}SiN{sub 3}, CaLaSiN{sub 3}, EuLaSiN{sub 3} and CaEuSiN{sub 3}. • Determination of the Eu{sup 2+} 4f–5d and Eu{sup 3+} CT transitions in M{sup 2+}L{sup 3+}SiN{sub 3} compounds. • Oxidation of Eu{sub 2}SiN{sub 3} in dry air takes place via a nitrogen retention complex.

  18. EXAFS, XANES, and DFT study of the mixed-valence compound YMn2O5 : Site-selective substitution of Fe for Mn

    NASA Astrophysics Data System (ADS)

    Wunderlich, F.; Leisegang, T.; Weißbach, T.; Zschornak, M.; Stöcker, H.; Dshemuchadse, J.; Lubk, A.; Führlich, T.; Welter, E.; Souptel, D.; Gemming, S.; Seifert, G.; Meyer, D. C.

    2010-07-01

    In YMn2O5 , the Mn atoms occupy two nonequivalent Wyckoff sites within the unit cell exhibiting different oxygen coordinations, i.e., the system can be characterized as a mixed-valence compound. For the formation of the orthorhombic crystal structure, Jahn-Teller distortions are assumed to play an important role. In this study, we aimed at the investigation of the crystal structure changes upon the substitution of Mn by the non-Jahn-Teller cation Fe3+ . Therefore, we synthesized a series of YMn2-xFexO5 powder samples with x=0 , 0.5, and 1 by a citrate technique. We utilized extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) analysis as well as density-functional theory (DFT) to investigate the two nonequivalent Wyckoff sites within the orthorhombic crystal structure (confirmed for all compositions) occupied by transition-metal atoms. For quantitative determination of structural short-range order, all plausible options of substitution of Fe for Mn are discussed. On the basis of these evaluations, the EXAFS and XANES behavior is analyzed and appropriate crystallographic weights are assigned to the subset of structural models in accordance with the experimental data. From EXAFS analysis, using multiple-scattering theory, we conclude only the 4h Wyckoff site to be occupied by Fe [occupancy refined is (100±3)% in case of x=1 ]. Furthermore, taking the XANES spectra into account, we are able to verify the EXAFS results and additionally explain the differences in the MnK XANES spectra in dependence on x to be caused by changes in the dipole transitions to 4p final states. From quantitative pre-edge analysis an oxidation number of +4 for the Mn atom for x=1 is determined whereas the Fe valence is shown to be unchanged. Since the substitution process only involves one Wyckoff site, the experimentally observed limit to a maximum amount of x=1 is explained. Additionally, a possible disorder, discussed in the literature, is not

  19. Mixed-Valence Molecular Unit for Quantum Cellular Automata: Beyond the Born-Oppenheimer Paradigm through the Symmetry-Assisted Vibronic Approach.

    PubMed

    Clemente-Juan, Juan Modesto; Palii, Andrew; Coronado, Eugenio; Tsukerblat, Boris

    2016-08-01

    In this article, we focus on the electron-vibrational problem of the tetrameric mixed-valence (MV) complexes proposed for implementation as four-dot molecular quantum cellular automata (mQCA).1 Although the adiabatic approximation explored in ref 2 is an appropriate tool for the qualitative analysis of the basic characteristics of mQCA, like vibronic trapping of the electrons encoding binary information and cell-cell response, it loses its accuracy providing moderate vibronic coupling and fails in the description of the discrete pattern of the vibronic levels. Therefore, a precise solution of the quantum-mechanical vibronic problem is of primary importance for the evaluation of the shapes of the electron transfer optical absorption bands and quantitative analysis of the main parameters of tetrameric quantum cells. Here, we go beyond the Born-Oppenheimer paradigm and present a solution of the quantum-mechanical pseudo Jahn-Teller (JT) vibronic problem in bielectronic MV species (exemplified by the tetra-ruthenium complexes) based on the recently developed symmetry-assisted approach.3,4 The mathematical approach to the vibronic eigenproblem takes into consideration the point symmetry basis, and therefore, the total matrix of the JT Hamiltonian is blocked to the maximum extent. The submatrices correspond to the irreducible representations (irreps) of the point group. With this tool, we also extend the theory of the mQCA cell beyond the limit of prevailing Coulomb repulsion in the electronic pair (adopted in ref 2), and therefore, the general pseudo-JT problems for spin-singlet ((1)B1g, 2(1)A1g, (1)B2g, (1)Eu) ⊗ (b1g + eu) and spin-triplet states ((3)A2g, (3)B1g, 2(3)Eu) ⊗ (b1g + eu) in a square-planar bielectronic system are solved. The obtained symmetry-adapted electron-vibrational functions are employed for the calculation of the profiles (shape functions) of the charge transfer absorption bands in the tetrameric MV complexes and for the discussion of the

  20. Diffusion of hydrogen in heterogeneous systems

    NASA Astrophysics Data System (ADS)

    Herrmann, A.; Schimmele, L.; Mössinger, J.; Hirscher, M.; Kronmüller, H.

    2001-04-01

    The effective long-range long-time tracer diffusivity Deff for interstitial diffusion of hydrogen through heterogeneous systems was studied theoretically for model systems consisting of isolated grains of material G embedded in a matrix of material M. Different solubilities of hydrogen in these two materials as well as different diffusivities are allowed for. Additionally, modified diffusion barriers at the phase boundaries were included in the diffusion model. The effect of different sizes, arrangements, and forms of the grains was also considered. Deff was determined by Monte Carlo (MC) simulations on simple lattice models of the systems described above. An equilibrium distribution of hydrogen atoms among the two constituent materials was assumed. Our main interest was focused on whether and how Deff may be related to mesoscopic or macroscopic quantities characterizing the heterogeneous system and its constituent materials, such as the volume fractions of the two materials, the fraction of lattice sites in the immediate vicinity of the phase boundary, the hydrogen concentrations cG and cM in the grains and in the matrix and the respective hydrogen diffusivities DG(cG) and DM(cM). In order to obtain good estimates for these relations in terms of analytic formulas, we attempted to model a heterogeneous system by a network of diffusion elements connected in series and in parallel, in analogy to an electric network. The properties of the basic connections, in parallel and in series, were studied on layered structures, for which analytic expressions for Deff could be derived. The network formulas for different grain-matrix systems were tested by comparing with results of MC simulations. In general, the network formulas describe the corresponding MC results for Deff fairly well. It was found that differences in the hydrogen solubilities in the two phases as well as modified energy barriers at the phase boundaries may have dramatic effects on Deff.

  1. Aryl Group Transfer from Tetraarylborato Anions to an Electrophilic Dicopper(I) Center and Mixed-Valence μ-Aryl Dicopper(I,II) Complexes.

    PubMed

    Ziegler, Micah S; Levine, Daniel S; Lakshmi, K V; Tilley, T Don

    2016-05-25

    The synthesis of discrete, cationic binuclear μ-aryl dicopper complexes [Cu2(μ-η(1):η(1)-Ar)DPFN]X (Ar = C6H5, 3,5-(CF3)2C6H3, and C6F5; DPFN = 2,7-bis(fluoro-di(2-pyridyl)methyl)-1,8-naphthyridine; X = BAr4(-) and NTf2(-); Tf = SO2CF3) was achieved by treatment of a dicopper complex [Cu2(μ-η(1):η(1)-NCCH3)DPFN]X2 (X = PF6(-) and NTf2(-)) with tetraarylborates. Structural characterization revealed symmetrically bridging aryl groups, and (1)H NMR spectroscopy evidenced the same structure in solution at 24 °C. Electrochemical investigation of the resulting arylcopper complexes uncovered reversible redox events that led to the synthesis and isolation of a rare mixed-valence organocopper complex [Cu2(μ-η(1):η(1)-Ph)DPFN](NTf2)2 in high yield. The solid-state structure of the mixed-valence μ-phenyl complex exhibits inequivalent copper centers, despite a short Cu···Cu distance. Electronic and variable-temperature electron paramagnetic resonance spectroscopy of the mixed-valence μ-phenyl complex suggest that the degree of spin localization is temperature-dependent, with a high degree of spin localization observed at lower temperatures. Electronic structure calculations agree with the experimental results and suggest that the spin is localized almost entirely on one metal center. PMID:27176131

  2. Adaptive load sharing in heterogeneous distributed systems

    NASA Astrophysics Data System (ADS)

    Mirchandaney, Ravi; Towsley, Don; Stankovic, John A.

    1990-08-01

    In this paper, we study the performance characteristics of simple load sharing algorithms for heterogeneous distributed systems. We assume that nonnegligible delays are encountered in transferring jobs from one node to another. We analyze the effects of these delays on the performance of two threshold-based algorithms called Forward and Reverse. We formulate queuing theoretic models for each of the algorithms operating in heterogeneous systems under the assumption that the job arrival process at each node in Poisson and the service times and job transfer times are exponentially distributed. The models are solved using the Matrix-Geometric solution technique. These models are used to study the effects of different parameters and algorithm variations on the mean job response time: e.g., the effects of varying the thresholds, the impact of changing the probe limit, the impact of biasing the probing, and the optimal response times over a large range of loads and delays. Wherever relevant, the results of the models are compared with the M/M/ 1 model, representing no load balancing (hereafter referred to as NLB), and the M/M/K model, which is an achievable lower bound (hereafter referred to as LB).

  3. Hybrid Langmuir and Langmuir-Blodgett films of a viologen derivative and TCNQ in a mixed valence state: preparation route and characterization

    NASA Astrophysics Data System (ADS)

    Martín, Santiago; Cea, Pilar; Lafuente, Carlos; Royo, Félix M.; López, María. C.

    2004-08-01

    Hybrid Langmuir and Langmuir-Blodgett (LB) films containing two moieties of great chemical and electrochemical interest, namely a viologen derivative and tetracyanoquinodimethane (TCNQ) in a mixed valence state, were fabricated. To do so, positively ionized monolayers of 1,1 '-dioctadecyl 4,4 '-bipyridilium were prepared onto aqueous solutions of tetracyanoquinodimethane in a mixed valence state. Surface pressure vs. area ( π- A), surface potential vs. area (Δ V- A), and Brewster angle microscope (BAM) images were recorded and interpreted in terms of molecular interactions as well as the incorporation of the hydrophobic anions into the monolayer. After a comprehensive study, a 10 -6 M TCNQ aqueous solution was chosen as the best one to build hybrid LB films. Thus, the floating films were transferred onto solid substrates that were characterized using several techniques including ultraviolet-visible (UV-vis), infrared (IR), scanning electron microscopy (SEM), and atomic force microscopy (AFM) proving the incorporation of the TCNQ onto the film. These films show a good optical conductivity as well as a high degree of order and layers with a constant architecture.

  4. A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca).

    PubMed

    Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A; Cao, Huibo; Thompson, Corey M; Kovnir, Kirill; Menushenkov, Alexey P; Chernikov, Roman V; Garlea, V Ovidiu; Shatruk, Michael

    2016-03-01

    We demonstrate that the action of physical pressure, chemical compression, or aliovalent substitution in ACo2As2 (A = Eu and Ca) has a general consequence of causing these antiferromagnetic materials to become ferromagnets. In all cases, the mixed valence triggered at the electropositive A site results in the increase of the Co 3d density of states at the Fermi level. Remarkably, the dramatic alteration of magnetic behavior results from the very minor (<0.15 electron) change in the population of the 3d orbitals. The mixed valence state of Eu observed in the high-pressure (HP) form of EuCo2As2 exhibits a remarkable stability, achieving the average oxidation state of +2.25 at 12.6 GPa. In the case of CaCo2As2, substituting even 10% of Eu or La into the Ca site causes ferromagnetic ordering of Co moments. Similar to HP-EuCo2As2, the itinerant 3d ferromagnetism emerges from electronic doping into the Co layer because of chemical compression of Eu sites in Ca0.9Eu0.1Co1.91As2 or direct electron doping in Ca0.85La0.15Co1.89As2. The results reported herein demonstrate the general possibility of amplifying minor localized electronic effects to achieve major changes in material's properties via involvement of strongly correlated electrons. PMID:26840063

  5. Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.

    PubMed

    Orio, Maylis; Pantazis, Dimitrios A; Petrenko, Taras; Neese, Frank

    2009-08-01

    Exchange coupling parameters and isotropic (55)Mn hyperfine couplings of fourteen mixed-valence Mn(III)-Mn(IV) dimers are determined using broken-symmetry density functional theory (DFT) and spin projection techniques. A systematic evaluation of density functional approaches shows that the TPSSh functional yields the best exchange coupling constants among all investigated methods, with deviations from experiment of the order of approximately 10-15%. For the prediction of (55)Mn hyperfine couplings the deficiencies of DFT in the description of core-level spin-polarization and the neglect of scalar relativistic effects lead to systematic deviations between theory and experiment that can be compensated through the use of a universal scaling factor. We determine this scaling factor to be 1.49 and demonstrate that the (55)Mn hyperfine couplings in mixed-valence Mn(III,IV) dimers can be successfully and systematically predicted with the TPSSh functional and the proposed spin projection techniques. The dependence of isotropic (55)Mn hyperfine couplings on the Mn(III) zero-field splitting values is studied in detail using a dimer for which the strong exchange approximation breaks down. In this case we apply a rigorous form of our spin projection technique that incorporates zero-field splitting contributions to the site spin expectation values. These results form the basis for future studies that aim at deducing unknown structures on the basis of computed spectroscopic parameters. PMID:19722694

  6. Declustering databases on heterogeneous disk systems

    SciTech Connect

    Chen, Ling T.; Rotem, D.; Seshadri, S.

    1995-04-01

    Declustering is a well known strategy to achieve maximum I/O parallelism in multi-disk systems. Many declustering methods have been proposed for symmetrical disk systems, i.e., multi-disk systems in which all disks have the same speed and capacity. This work deals with the problem of adapting such declustering methods to work in heterogeneous environments. In such environments these are many types of disks and servers with a large range of speeds and capacities. We deal first with the case of perfectly declustered queries, i.e., queries which retrieve a fixed proportion of the answer from each disk. We show that the fraction of the dataset which must be allocated to each disk is affected by both the relative speed and capacity of the disk. Furthermore, the hierarchical structure of most distributed systems, where groups of disks are placed in servers, imposes further complications due to variations . in server and network bandwidths which may affect the actual achievable transfer rates. We propose an algorithm which determines the fraction of the dataset which must be loaded on each disk. The algorithm may be tailored to find disk loading for minimal response time for a given database size, or to compute a system profile showing the optimal loading of the disks for all possible ranges of database sizes. Next we look at the probabilistic aspects of this problem and show how to optimize the expected retrieval time when the Proportions of the data retrieved from each disk axe random variables. We show the rather surprising result that in this case to achieve optimality, the fraction of the data loaded on each disk must not simply be proportional to its speed but rather some compensation must be made with bias towards the faster disks. The methods proposed here are general and can be used in conjunction with most known symmetric declustering methods.

  7. Adaptable formations utilizing heterogeneous unmanned systems

    NASA Astrophysics Data System (ADS)

    Barnes, Laura E.; Garcia, Richard; Fields, MaryAnne; Valavanis, Kimon

    2009-05-01

    This paper addresses the problem of controlling and coordinating heterogeneous unmanned systems required to move as a group while maintaining formation. We propose a strategy to coordinate groups of unmanned ground vehicles (UGVs) with one or more unmanned aerial vehicles (UAVs). UAVs can be utilized in one of two ways: (1) as alpha robots to guide the UGVs; and (2) as beta robots to surround the UGVs and adapt accordingly. In the first approach, the UAV guides a swarm of UGVs controlling their overall formation. In the second approach, the UGVs guide the UAVs controlling their formation. The unmanned systems are brought into a formation utilizing artificial potential fields generated from normal and sigmoid functions. These functions control the overall swarm geometry. Nonlinear limiting functions are defined to provide tighter swarm control by modifying and adjusting a set of control variables forcing the swarm to behave according to set constraints. Formations derived are subsets of elliptical curves but can be generalized to any curvilinear shape. Both approaches are demonstrated in simulation and experimentally. To demonstrate the second approach in simulation, a swarm of forty UAVs is utilized in a convoy protection mission. As a convoy of UGVs travels, UAVs dynamically and intelligently adapt their formation in order to protect the convoy of vehicles as it moves. Experimental results are presented to demonstrate the approach using a fully autonomous group of three UGVs and a single UAV helicopter for coordination.

  8. Mixed-valence copper(I,II) complexes with 4-(1H-pyrazol-1-yl)-6-R-pyrimidines: from ionic structures to coordination polymers.

    PubMed

    Vinogradova, Katerina A; Krivopalov, Viktor P; Nikolaenkova, Elena B; Pervukhina, Natalia V; Naumov, Dmitrii Yu; Boguslavsky, Evgenii G; Bushuev, Mark B

    2016-01-14

    Two pyrimidine-based ligands, 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(morpholino)pyrimidine () and 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-phenoxypyrimidine (), and a series of mixed-valence copper(i,ii) halide complexes, [Cu(L(2))2Br]2[Cu2Br4] (), [Cu(L(2))2Cl][CuCl2] (), and [Cu2L(3)Br3]n (), have been synthesized. The complex [Cu(L(2))2Br]2[Cu2Br4] was prepared by the reaction of with CuBr2 in a 1 : 1 molar ratio in MeCN. Its chlorido-analogue, the complex [Cu(L(2))2Cl][CuCl2], was synthesized by the reaction between , CuCl2 and CuCl in a 2 : 1 : 1 molar ratio in MeCN. The ligand acts as a chelating one. In the structures of the complexes [Cu(L(2))2Br]2[Cu2Br4] and [Cu(L(2))2Cl][CuCl2] the Cu(2+) ion is in the cationic part of the complex whereas the Cu(+) ion is located in the anionic part. The best way to synthesize the mixed-valence 1D coordination polymer [Cu2L(3)Br3]n is to react CuBr2 with in a 2 : 1 molar ratio in the MeCN/CHCl3 mixture on heating. In the structure of [Cu2L(3)Br3]n the ligand shows chelating/bridging tridentate coordination. This is the first example of the tridentate coordination of 4-(1H-pyrazol-1-yl)-6-R-pyrimidines. The striking difference between the coordination behavior of and (chelating bidentate vs. chelating/bridging coordination) is related with the possibility of rotation of the 6-phenoxy group around the C-O bond which makes the N(1) pyrimidine atom less sterically hindered, enabling it to participate in metal ion binding. Importantly, all copper ions in [Cu2L(3)Br3]n show similar tetrahedral environments, CuNBr3 and CuN2Br2, which is extremely rare for mixed-valence copper(i,ii) compounds. The ligands and show blue emission which is quenched upon their coordination to copper ions. The 1D coordination polymer [Cu2L(3)Br3]n shows high thermal stability and unusual solvent-occlusion properties. The role of the substituents favoring the formation of the mixed-valence copper(i,ii) complexes with 4-(1H-pyrazol-1-yl)-6-R

  9. Whole-Visible-Light Absorption of a Mixed-Valence Silver Vanadate Semiconductor Stemming from an Assistant Effect of d-d Transition.

    PubMed

    Dong, Hongjun; Chen, Gang; Sun, Jingxue; Li, Chunmei; Hu, Yidong; Han, Zhonghui

    2015-12-21

    Wide-light absorption is important to semiconductors exploited in many applications such as photocatalysts, photovoltaic devices, and light-emitting diodes, which can effectively improve solar energy utilization. Especially for photocatalysts, the development and design of new semiconductors that harvest the whole-visible-light region (λ = 400-800 nm) is rarely reported, which is still a tremendous challenge up to now. Here we realize whole-visible-light absorption up to 900 nm for a semiconductor by means of construction of a mixed-valence Ag0.68V2O5, which results from an assistant effect of d-d transition. Ag0.68V2O5 serving as a photocatalyst obviously exhibits photoelectrochemical and photocatalytic properties. Our results provide a brand-new feasible design strategy to broaden the light absorption of semiconductors and highlight a route to further make the best use of the full solar spectrum. PMID:26616241

  10. C-H⋯Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence Cu ICu II coordination polymers

    NASA Astrophysics Data System (ADS)

    Shi, Ling; Yang, Ping; Huang, Guang; Li, Qian; Wang, Ning; Wu, Jian-Zhong; Yu, Ying

    2011-07-01

    Two mixed-valence Cu ICu II coordination polymers [Cu ICu II(qdiol)ClL] n (qdiol 2-=2,3-dioxyquinoxalinate, L=2,2'-bipyridine, 1; L=1,10-phenanthroline, 2) were obtained in basic ethanolic solution of CuCl 2, 1,4-dihydro-2,3-quinoxalinedione and L under the solvothermal condition. 1 and 2 are similar in composition, but differ remarkably in structure. The coordination modes of Cu II, qdiol 2- and L are identical in both complexes. But the Cu I ions are two- and three-coordinated, and the Cl - ions are terminal and bridging, in 1 and 2, respectively, which are relevant to the significantly different C-H⋯Cl hydrogen bonding pattern of bpy and phen. The temperature variable magnetic susceptibilities show that 1 is paramagnetic and 2 is weakly antiferromagnetic. The complex impedance spectroscopic studies indicate that both 1 and 2 are semiconductors and 2 is more conducting.

  11. Hole-ion Mixed Conduction of Orientation-Controlled BaPrO3-δ Thin Film with Mixed Valence States

    NASA Astrophysics Data System (ADS)

    Higuchi, Tohru; Oda, Asuka; Tsuchiya, Takashi; Suetsugu, Takaaki; Suzuki, Naoya; Yamaguchi, Shohei; Minohara, Makoto; Kobayashi, Masaki; Horiba, Koji; Kumigashira, Hiroshi

    2015-11-01

    An in-plane-oriented BaPrO3-δ thin film with mixed valence states has been prepared on an Al2O3(0001) substrate by RF magnetron sputtering. With increasing crystallization temperature (Tsub), the lattice constant decreases and the orientation changes from the a-axis to the b-axis. The thin film prepared above Tsub = 800 °C exhibits a higher proton conductivity than bulk ceramics. The conductivity below 400 °C decreases with oxygen gas partial pressure, indicating the existence of hole-ion mixed conduction. The valence band consists of O 2p states hybridized with the Pr4+ (4f0) and Pr3+ (4f1L) states, which are closely related to the mixed conduction. The energy difference between the top of the valence band and the Fermi level corresponds to the activation energy of holes for the total conductivity below 400 °C.

  12. {sup 35}Mn ESE-ENDOR of a mixed valence Mn(III)Mn(IV) complex: Comparison with the Mn cluster of the photosynthetic oxygen-evolving complex

    SciTech Connect

    Randall, D.W.; Sturgeon, B.E.; Ball, J.A.; Lorigan, G.A.; Chan, M.K.; Britt, R.D.; Klein, M.P. |; Armstrong, W.H.

    1995-11-29

    Analysis of {sup 55}Mn electron spin echo-electron nuclear double resonance (ESE-ENDOR) spectra obtained on a dinuclear mixed valence Mn(III)Mn(IV) complex [di-{mu}-oxotetrakis(2, 2`-bipyridine)dimanganese(III,IV)] (1) reveals the hyperfine and nuclear quadrupolar parameters for the spin I=5/2 {sup 55}Mn nucleus of both Mn(III) and Mn(IV) ions. The {sup 55}Mn ESE-ENDOR data obtained on the g = 2 Mn multiline EPR signal of the S{sub 2} state of the photosystem II oxygen-evolving complex demonstrate that this EPR signal cannot arise from a dinuclear Mn(III)-Mn(IV) center. The ENDOR spectra are consistent with a tetranuclear Mn cluster origin for the photosystem II multiline EPR signal. 75 refs., 7 figs., 2 tabs.

  13. Spectroscopic and Kinetic Investigation of the Fully Reduced and Mixed Valence States of ba3-Cytochrome c Oxidase from Thermus thermophilus

    PubMed Central

    Koutsoupakis, Constantinos; Soulimane, Tewfik; Varotsis, Constantinos

    2012-01-01

    The complete understanding of a molecular mechanism of action requires the thermodynamic and kinetic characterization of different states and intermediates. Cytochrome c oxidase reduces O2 to H2O, a reaction coupled to proton translocation across the membrane. Therefore, it is necessary to undertake a thorough characterization of the reduced form of the enzyme and the determination of the electron transfer processes and pathways between the redox-active centers. In this study Fourier transform infrared (FTIR) and time-resolved step-scan FTIR spectroscopy have been applied to study the fully reduced and mixed valence states of cytochrome ba3 from Thermus thermophilus. We used as probe carbon monoxide (CO) to characterize both thermodynamically and kinetically the cytochrome ba3-CO complex in the 5.25–10.10 pH/pD range and to study the reverse intramolecular electron transfer initiated by the photolysis of CO in the two-electron reduced form. The time-resolved step-scan FTIR data revealed no pH/pD dependence in both the decay of the transient CuB1+-CO complex and rebinding to heme a3 rates, suggesting that no structural change takes place in the vicinity of the binuclear center. Surprisingly, photodissociation of CO from the mixed valence form of the enzyme does not lead to reverse electron transfer from the reduced heme a3 to the oxidized low-spin heme b, as observed in all the other aa3 and bo3 oxidases previously examined. The heme b-heme a3 electron transfer is guaranteed, and therefore, there is no need for structural rearrangements and complex synchronized cooperativities. Comparison among the available structures of ba3- and aa3-cytochrome c oxidases identifies possible active pathways involved in the electron transfer processes and key structural elements that contribute to the different behavior observed in cytochrome ba3. PMID:22927441

  14. Mixed valence and metamagnetism in a metal flux grown compound Eu{sub 2}Pt{sub 3}Si{sub 5}

    SciTech Connect

    Sarkar, Sumanta; Subbarao, Udumula; Joseph, Boby; Peter, Sebastian C.

    2015-05-15

    A new compound Eu{sub 2}Pt{sub 3}Si{sub 5} with plate shaped morphology has been grown from excess In flux. The compound crystallizes in the orthorhombic U{sub 2}Co{sub 3}Si{sub 5} structure type, Ibam space group and the lattice parameters are a=10.007(2) Å, b=11.666(2) Å and c=6.0011(12) Å. The crystal structure of this compound can be conceived as inter-twinned chains of [Pt{sub 2}Si{sub 2}] and [PtSi{sub 3}] tetrahedra connected along [100] direction to give rise to a complex three dimensional [Pt{sub 3}Si{sub 5}] network. Temperature dependent magnetic susceptibility data suggests that Eu{sub 2}Pt{sub 3}Si{sub 5} undergoes a strong antiferromagnetic ordering (T{sub N}=19 K) followed by a weak ferromagnetic transition (T{sub C}=5.5 K). The effective magnetic moment/Eu obtained from susceptibility data is 6.78 μ{sub B} accounts mixed valent Eu with almost 85% divalent Eu, which is supported by X-ray absorption near edge spectroscopy. The compound undergoes a metamagnetic transition under applied magnetic field through a probable spin flop mechanism. - Graphical abstract: Eu{sub 2}Pt{sub 3}Si{sub 5}, a new member in the U{sub 2}Co{sub 3}Si{sub 5} (Ibam) family undergoes metamagnetic transition at high magnetic field and Eu is in mixed valence state. - Highlights: • A new compound Eu{sub 2}Pt{sub 3}Si{sub 5} has been synthesized using indium as an inactive metal flux. • The compound undergoes metamagnetic transition at higher field. • Eu in this compound resides in a mixed valence state.

  15. C-H...Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence Cu{sup I}Cu{sup II} coordination polymers

    SciTech Connect

    Shi Ling; Yang Ping; Huang Guang; Li Qian; Wang Ning; Wu Jianzhong; Yu Ying

    2011-07-15

    Two mixed-valence Cu{sup I}Cu{sup II} coordination polymers [Cu{sup I}Cu{sup II}(qdiol)ClL]{sub n} (qdiol{sup 2-}=2,3-dioxyquinoxalinate, L=2,2'-bipyridine, 1; L=1,10-phenanthroline, 2) were obtained in basic ethanolic solution of CuCl{sub 2}, 1,4-dihydro-2,3-quinoxalinedione and L under the solvothermal condition. 1 and 2 are similar in composition, but differ remarkably in structure. The coordination modes of Cu{sup II}, qdiol{sup 2-} and L are identical in both complexes. But the Cu{sup I} ions are two- and three-coordinated, and the Cl{sup -} ions are terminal and bridging, in 1 and 2, respectively, which are relevant to the significantly different C-H...Cl hydrogen bonding pattern of bpy and phen. The temperature variable magnetic susceptibilities show that 1 is paramagnetic and 2 is weakly antiferromagnetic. The complex impedance spectroscopic studies indicate that both 1 and 2 are semiconductors and 2 is more conducting. - Graphical Abstract: Subtly different C-H...Cl bonding nature leads to diverse coordination modes and supramolecular networks, as well as physical properties of two Cu{sup I}Cu{sup II} coordination polymers with similar compositions. Highlights: > Two new Cu(I)-Cu(II) mixed-valence coordination polymers are obtained. > Environments of Cu(I) and Cl are different caused by C-H...Cl H-bonding. > Supramolecular networks are hence diverse. > Magnetic and semiconducting properties are influenced by the structures.

  16. Novel Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine): Synthesis, crystal structure and magnetic properties

    NASA Astrophysics Data System (ADS)

    Smolko, Lukáš; Černák, Juraj; Kuchár, Juraj; Miklovič, Jozef; Boča, Roman

    2016-09-01

    Green crystals of Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine) were isolated from the aqueous system CoBr2 - bapen - HBr, crystallographically studied and characterized by elemental analysis and IR spectroscopy. Its ionic crystal structure is built up of [Co(bapen)Br2]+ cations and [CoBr4]2- anions. The Co(III) central atoms within the complex cations are hexacoordinated (donor set trans-N4Br2) with bromido ligands placed in the axial positions. The Co(II) atoms exhibit distorted tetrahedral coordination. Beside ionic forces weak Nsbnd H⋯Br intermolecular hydrogen bonding interactions contribute to the stability of the structure. Temperature variable magnetic measurements confirm the S = 3/2 behavior with the zero-field splitting of an intermediate strength: D/hc = 8.7 cm-1.

  17. Modeling vaccination in a heterogeneous metapopulation system

    NASA Astrophysics Data System (ADS)

    Lachiany, Menachem

    2016-09-01

    We present here a multicity SIS epidemic model with vaccination. The model describes the dynamics of heterogeneous metapopulations that contain imperfectly vaccinated individuals. The effect of vaccination on heterogeneous multicity models has not been previously studied. We show that under very generic conditions, the epidemic threshold does not depend on the diffusion coefficient of the vaccinated individuals, but it does depend on the diffusion coefficient of the infected population. We then show, using a novel methodology, that the reproduction number is determined by the homogeneous model parameters and by the maximal number of neighbors a city can have, when the diffusion coefficient of the infected population is low. Finally, we present numerical simulations to support the analytical results.

  18. Versatile Reactivity and Theoretical Evaluation of Mono- and Dinuclear Oxidovanadium(V) Compounds of Aroylazines: Electrogeneration of Mixed-Valence Divanadium(IV,V) Complexes.

    PubMed

    Dash, Subhashree P; Roy, Satabdi; Mohanty, Monalisa; Carvalho, M Fernanda N N; Kuznetsov, Maxim L; Pessoa, João Costa; Kumar, Amit; Patil, Yogesh P; Crochet, Aurélien; Dinda, Rupam

    2016-09-01

    The substituted hydrazones H2L(1-4) (L(1-4) = dibasic tridentate ONO(2-) donor ligands) obtained by the condensation of 2-hydroxy-1-naphthaldehyde and 2-aminobenzoylhydrazine (H2hnal-abhz) (H2L(1)) , 2-hydroxy-1-naphthaldehyde and 2-hydroxybenzoylhydrazine (H2hnal-hbhz) (H2L(2)), 2-hydroxy-1-acetonaphthone and benzoylhydrazine (H2han-bhz) (H2L(3)), or 2-hydroxy-1-acetonaphthone and 2-aminobenzoylhydrazine (H2han-abhz) (H2L(4)) are prepared and characterized. Reaction of ammonium vanadate with the appropriate H2L(1-4) results in the formation of oxidoethoxidovanadium(V) [V(V)O(OEt)(L(1-4))] (1-4) complexes. All compounds are characterized in the solid state and in solution by spectroscopic techniques (IR, UV-vis, (1)H, (13)C, and (51)V NMR, and electrospray ionization mass spectrometry). Single-crystal X-ray diffraction analysis of 1, 3, and 4 confirms the coordination of the corresponding ligands in the dianionic (ONO(2-)) enolate tautomeric form. In solution, the structurally characterized [V(V)O(OEt)(L)] compounds transform into the monooxido-bridged divanadium(V,V) [(V(V)OL)2-μ-O] complexes, with the processes being studied by IR and (1)H, (13)C, and (51)V NMR. The density functional theory (DFT) calculated Gibbs free energy of reaction 2[V(V)O(OEt)(L(4))] + H2O ⇆ [(V(V)OL(4))2-μ-O] + 2EtOH is only 2-3 kcal mol(-1), indicating that the dinuclear complexes may form in a significant amount. The electrochemical behavior of the complexes is investigated by cyclic voltammetry, with the V(V)-V(IV) E1/2(red) values being in the range 0.27-0.44 V (vs SCE). Upon controlled potential electrolysis, the corresponding (L)(O)V(IV)-O-V(V)(O)(L) mixed-valence species are obtained upon partial reduction of the [(V(V)OL)2-μ-O] complexes formed in solution, and some spectroscopic characteristics of these dinuclear mixed-valence complexes are investigated using DFT calculations and by electron paramagnetic resonance (EPR), with the formation of V(IV)-O-V(V) species being

  19. A new generation of metal string complexes: structure, magnetism, spectroscopy, theoretical analysis, and single molecular conductance of an unusual mixed-valence linear [Ni5]8+ complex.

    PubMed

    Liu, Isiah Po-Chun; Bénard, Marc; Hasanov, Hasan; Chen, I-Wen Peter; Tseng, Wei-Hsiang; Fu, Ming-Dung; Rohmer, Marie-Madeleine; Chen, Chun-hsien; Lee, Gene-Hsiang; Peng, Shie-Ming

    2007-01-01

    Two new linear pentanickel complexes [Ni5(bna)4(Cl)2][PF6]2 (1) and [Ni5(bna)4(Cl)2][PF6]4 (2; bna=binaphthyridylamide), were synthesized and structurally characterized. A derivative of 1, [Ni5(bna)4(NCS)2][NCS]2 (3), was also isolated for the purpose of the conductance experiments carried out in comparison with [Ni5(tpda)4(NCS)2] (4; tpda=tripyridyldiamide). The metal framework of complex 2 is a standard [Ni5]10+ core, isoelectronic with that of [Ni5(tpda)4Cl2] (5). Also as in 5, complex 2 has an antiferromagnetic ground state (J=-15.86 cm(-1)) resulting from a coupling between the terminal nickel atoms, both in high-spin sate (S=1). Complex 1 displays the first characterized linear nickel framework in which the usual sequence of NiII atoms has been reduced by two electrons. Each dinickel unit attached to the naphthyridyl moieties is assumed to undergo a one-electron reduction, whereas the central nickel formally remains NiII. DFT calculations suggest that the metal framework of the mixed-valence complex 1 should be described as intermediate between a localized picture corresponding to NiII-NiI-NiII-NiI-NiII and a fully delocalized model represented as (Ni2)3+-NiII-(Ni2)3+. Assuming the latter model, the ground state of 1 results from an antiferromagnetic coupling (J=-34.03 cm(-1)) between the two (Ni2)3+ fragments, considered each as a single magnetic centre (S=3/2). An intervalence charge-transfer band is observed in the NIR spectrum of 1 at 1186 nm, suggesting, in accordance with DFT calculations, that 1 should be assigned to Robin-Day class II of mixed-valent complexes. Scanning tunnelling microscopy (STM) methodology was used to assess the conductance of single molecules of 3 and 4. Compound 3 was found approximately 40% more conductive than 4, a result that could be assigned to the electron mobility induced by mixed-valency in the naphthyridyl fragments. PMID:17847146

  20. Fractures in heterogeneous two-dimensional systems

    NASA Astrophysics Data System (ADS)

    Politi, Antonio; Zei, Maria

    2001-05-01

    A two-dimensional triangular lattice with bond disorder is used as a testing ground for fracture behavior in heterogeneous materials in strain-controlled conditions. Simulations are performed with two interaction potentials (harmonic and Lennard-Jones types) and different breaking thresholds. We study the strain range where the fracture progressively develops from the first to the last breakdown. Scaling properties with the lattice size are investigated: no qualitative difference is found between the two interaction potentials. Clustering properties of the broken bonds are also studied by grouping them into disjoint sets of connected bonds. Finally, the role of kinetic energy is analyzed by comparing overdamped with dissipationless dynamics.

  1. Doubly end-on azido bridged mixed-valence cobalt trinuclear complex: Spectral study, VTM, inhibitory effect and antimycobacterial activity on human carcinoma and tuberculosis cells

    NASA Astrophysics Data System (ADS)

    Datta, Amitabha; Das, Kuheli; Sen, Chandana; Karan, Nirmal Kumar; Huang, Jui-Hsien; Lin, Chia-Her; Garribba, Eugenio; Sinha, Chittaranjan; Askun, Tulin; Celikboyun, Pinar; Mane, Sandeep B.

    2015-09-01

    Doubly end-on azido-bridged mixed-valence trinuclear cobalt complex, [Co3(L)2(N3)6(CH3OH)2] (1) is afforded by employing a potential monoanionic tetradentate-N2O2 Schiff base precursor (2-[{[2-(dimethylamino)ethyl]imino}methyl]-6-methoxyphenol; HL). Single crystal X-ray structure reveals that in 1, the adjacent CoII and CoIII ions are linked by double end-on azido bridges and thus the full molecule is generated by the site symmetry of a crystallographic twofold rotation axis. Complex 1 is subjected on different spectral analysis such as IR, UV-vis, emission and EPR spectroscopy. On variable temperature magnetic study, we observe that during cooling, the χMT values decrease smoothly until 15 K and then reaches to the value 1.56 cm3 K mol-1 at 2 K. Complex 1 inhibits the cell growth on human lung carcinoma (A549 cells), human colorectal (COLO 205 and HT-29 cells), and human heptacellular (PLC5 cells) carcinoma cells. Complex 1 exhibits anti-mycobacterial activity and considerable efficacy on Mycobacterium tuberculosis H37Rv ATCC 27294 and H37Ra ATCC 25177 strains.

  2. Charge-spin-orbital fluctuations in mixed valence spinels: Comparative study of AlV2O4 and LiV2O4

    NASA Astrophysics Data System (ADS)

    Uehara, Amane; Shinaoka, Hiroshi; Motome, Yukitoshi

    2015-11-01

    Mixed valence spinels provide a fertile playground for the interplay between charge, spin, and orbital degrees of freedom in strongly correlated electrons on a geometrically frustrated lattice. Among them, AlV2O4 and LiV2O4 exhibit contrasting and puzzling behavior: self-organization of seven-site clusters and heavy fermion behavior. We theoretically perform a comparative study of charge-spin-orbital fluctuations in these two compounds, on the basis of the multiband Hubbard models constructed by using the maximally localized Wannier functions obtained from the ab initio band calculations. Performing the eigenmode analysis of the generalized susceptibility, we find that, in AlV2O4 , the relevant fluctuation appears in the charge sector in σ -bonding type orbitals. In contrast, in LiV2O4 , optical-type spin fluctuations in the a1 g orbital are enhanced at an incommensurate wave number at low temperature. Implications from the comparative study are discussed for the contrasting behavior, including the metal-insulator transition under pressure in LiV2O4 .

  3. X-Ray Diffraction and Mössbauer Spectroscopy Studies of Pressure-Induced Phase Transitions in a Mixed-Valence Trinuclear Iron Complex.

    PubMed

    Madsen, Solveig R; Gunnlaugsson, Haraldur P; Moggach, Stephen A; Eikeland, Espen; Wu, Lai-Chin; Leupold, Olaf; Overgaard, Jacob; Iversen, Bo B

    2016-07-01

    The mixed-valence complex Fe3 O(cyanoacetate)6 (H2 O)3 (1) has been studied by single-crystal X-ray diffraction analysis at pressures up to 5.3(1) GPa and by (synchrotron) Mössbauer spectroscopy at pressures up to 8(1) GPa. Crystal structure refinements were possible up to 4.0(1) GPa. In this pressure range, 1 undergoes two pressure-induced phase transitions. The first phase transition at around 3 GPa is isosymmetric and involves a 60° rotation of 50 % of the cyanoacetate ligands. The second phase transition at around 4 GPa reduces the symmetry from rhombohedral to triclinic. Mössbauer spectra show that the complex becomes partially valence-trapped after the second phase transition. This sluggish pressure-induced valence-trapping is in contrast to the very abrupt valence-trapping observed when compound 1 is cooled from 130 to 120 K at ambient pressure. PMID:27245642

  4. Synthesis of (Ca,Ce3+,Ce4+)2Ti2O7: a pyrochlore with mixed-valence cerium

    NASA Astrophysics Data System (ADS)

    Garvie, Laurence A. J.; Xu, Huifang; Wang, Yifeng; Putnam, Robert L.

    2005-05-01

    Pyrochlore with mixed-valence Ce was synthesized by firing and annealing Ce(NO3)4, TiO2, and Ca(OH)2 with a stoichiometry of CaCeTi2O7 at 1300 °C. The product contains Ce-pyrochlore, Ce-rich perovskite, CeO2 (cerianite), and minor CaO. Electron energy-loss spectroscopy (EELS) revealed both Ce4+ and Ce3+ in the Ce-pyrochlore with a Ce4+ to total Ce (Ce4+/ΣCe) of 0.80 giving (CaCe0.213+Ce0.864+)TiO. Cerium in the perovskite and cerianite is dominated by Ce3+ and Ce4+, respectively. High-resolution transmission electron microscope (HRTEM) images show that the boundary between Ce-pyrochlore and Ce-rich perovskite is semi-coherently bonded. The orientational relationship between the neighboring Ce-pyrochlore and Ce-rich perovskite is not random. Ce-pyrochlore (CaCeTi2O7) is a chemical analogue for CaPuTi2O7, which is a proposed ceramic waste form for deposition of excess weapons-usable Pu in geological repositories. It is postulated, based on the presence of Ce3+ in the Ce-pyrochlore, that neutron poisons such as Gd can be incorporated into the CaPuTi2O7 phase.

  5. Polymer complexes.. XXXX. Supramolecular assembly on coordination models of mixed-valence-ligand poly[1-acrylamido-2-(2-pyridyl)ethane] complexes

    NASA Astrophysics Data System (ADS)

    El-Sonbati, A. Z.; El-Bindary, A. A.; Diab, M. A.

    2003-02-01

    The build-up of polymer metallic supramolecules based on homopolymer (1-acrylamido-2-(2-pyridyl)ethane (AEPH)) and ruthenium, rhodium, palladium as well as platinum complexes has been pursued with great interest. The homopolymer shows three types of coordination behaviour. In the mixed valence paramagnetic trinuclear polymer complexes [( 11)+( 12)] in the paper and in mononuclear polymer complexes ( 1)-( 5) it acts as a neutral bidentate ligand coordinating through the N-pyridine and NH-imino atoms, while in the mixed ligand diamagnetic poly-chelates, which are obtained from the reaction of AEPH with PdX 2 and KPtCl 4 in the presence of N-heterocyclic base consisting of polymer complexes ( 9)+( 10), and in monouclear compounds ( 6)-( 8), it behaves as a monobasic bidentate ligand coordinating through the same donor atoms. In mononuclear compounds ( 13)+( 14) it acts as a monobasic and neutral bidentate ligand coordinating only through the same donor atoms. Monomeric distorted octahedral or trimeric chlorine-bridged, approximately octahedral structures are proposed for these polymer complexes. The poly-chelates are of 1:1, 1:2 and 3:2 (metal-homopolymer) stoichiometry and exhibit six coordination. The values of ligand field parameters were calculated. The homopolymer and their polymer complexes have been characterized physicochemically.

  6. Mössbauer spectroscopic study on valence-detrapping and trapping of mixed-valence trinuclear iron(III, III, II) fluorine-substituted benzoate complexes

    NASA Astrophysics Data System (ADS)

    Sakai, Yoichi; Onaka, Satoru; Takahashi, Masashi; Ogiso, Ryo; Takayama, Tsutomu; Nakamoto, Tadahiro

    2012-03-01

    Four mixed-valence trinuclear iron(III, III, II) fluorine-substituted benzoate complexes were synthesized; Fe3O(C6F5COO)6(C5H5N)3·CH2Cl2 ( 1), Fe3O(C6F5COO)6(C5H5N)3 ( 2), Fe3O(2H-C6F4COO)6(C5H5N)3 ( 3), and Fe3O(4H-C6F4COO)6(C5H5N)3 ( 4), in which valence-detrapping and trapping phenomena have been investigated by 57Fe- Mössbauer spectroscopy. The valence state of the three iron ions is trapped at lower temperatures while it is fully detrapped at higher temperatures for 1. Valence detrapping is not observed for 2, 3, and 4 even at room temperature, although Mössbauer spectra for 3 and 4 show complicated temperature dependence.

  7. Mixed-valence metal oxide nanoparticles as electrochemical half-cells: substituting the Ag/AgCl of reference electrodes by CeO(2-x) nanoparticles.

    PubMed

    Nagarale, Rajaram K; Hoss, Udo; Heller, Adam

    2012-12-26

    Cations of mixed valence at surfaces of metal oxide nanoparticles constitute electrochemical half-cells, with potentials intermediate between those of the dissolved cations and those in the solid. When only cations at surfaces of the particles are electrochemically active, the ratio of electrochemically active/all cations is ~0.1 for 15 nm diameter CeO(2-x) particles. CeO(2-x) nanoparticle-loaded hydrogel films on printed carbon and on sputtered gold constitute reference electrodes having a redox potential similar to that of Ag/AgCl in physiological (0.14 M) saline solutions. In vitro the characteristics of potentially subcutaneously implantable glucose monitoring sensors made with CeO(2-x) nanoparticle reference electrodes are undistinguishable from those of sensors made with Ag/AgCl reference electrodes. Cerium is 900 times more abundant than silver, and commercially produced CeO(2-x) nanoparticle solutions are available at prices well below those of the Ag/AgCl pastes used in the annual manufacture of ~10(9) reference electrodes of glucose monitoring strips for diabetes management. PMID:23171288

  8. Admissible consensus for heterogeneous descriptor multi-agent systems

    NASA Astrophysics Data System (ADS)

    Yang, Xin-Rong; Liu, Guo-Ping

    2016-09-01

    This paper focuses on the admissible consensus problem for heterogeneous descriptor multi-agent systems. Based on algebra, graph and descriptor system theory, the necessary and sufficient conditions are proposed for heterogeneous descriptor multi-agent systems achieving admissible consensus. The provided conditions depend on not only the structure properties of each agent dynamics but also the topologies within the descriptor multi-agent systems. Moreover, an algorithm is given to design the novel consensus protocol. A numerical example demonstrates the effectiveness of the proposed design approach.

  9. Spatial snowdrift game of a heterogeneous agent system: cooperative behavior

    NASA Astrophysics Data System (ADS)

    Li, Ping-Ping; Ke, Jianhong; Jiang, Luo-Luo; Yuan, Xian-Zhang; Lin, Zhenquan

    2013-04-01

    We study the cooperative behavior of an evolutionary snowdrift game in a heterogeneous system with two types of agents, in which the inner-directed agents adopt the memory-based updating rule while the copycat-like ones take the unconditional imitation rule. The equilibrium cooperation frequency in such a heterogeneous system shows plateau structures with discontinuous steplike jumps as a function of the cost-to-benefit ratio, as well in homogeneous systems only with inner-directed agents [W.-X. Wang, J. Ren, G.R. Chen, B.-H. Wang, Phys. Rev. E 74, 056113 (2006)] or copycat-like ones [P.-P. Li, J. Ke, Z. Lin, P.M. Hui, Phys. Rev. E 85, 021111 (2012)]. One nontrivial feature for the heterogenous agent system is that the number of plateaux varies non-monotonically with the composition of the two mixing agents. Moreover, there exists a worst composition of the heterogeneous agents for each plateau, leading to the lowest cooperation level. We then qualitatively interpret these features by invoking the stability of local microscopic patterns. Our results are of some help in understanding the cooperative behaviors of heterogenous agent systems, and the qualitative analysis employed here also provides a useful method for studying in depth the evolutionary dynamics of spatial games.

  10. Activator-inhibitor systems on heterogeneous ecological networks

    NASA Astrophysics Data System (ADS)

    Nicolaides, C.; Cueto-Felgueroso, L.; Juanes, R.

    2012-12-01

    The consideration of activator-inhibitor systems as complex networks has broadened our knowledge of non-equilibrium reaction-diffusion processes in heterogeneous systems. For example, the Turing mechanism represents a classical model for the formation of self-organized spatial structures in non-equilibrium activator-inhibitor systems. The study of Turing patterns in networks with heterogeneous connectivity has revealed that, contrary to other models and systems, the segregation process takes place mainly in vertices of low degree. In this paper, we study the formation of vegetation patterns in semiarid ecosystems from the perspective of a heterogeneous interacting ecological network. The structure of ecological networks yields fundamental insight into the ecosystem self-organization. Using simple rules for the short-range activation and global inhibition, we reconstruct the observed power-law distribution of vegetation patch size that has been observed in semiarid ecosystems like the Kalahari transect.

  11. Composition-induced structural, electrical, and magnetic phase transitions in AX-type mixed-valence cobalt oxynitride epitaxial thin films

    NASA Astrophysics Data System (ADS)

    Takahashi, Jumpei; Hirose, Yasushi; Oka, Daichi; Nakao, Shoichiro; Yang, Chang; Fukumura, Tomoteru; Harayama, Isao; Sekiba, Daiichiro; Hasegawa, Tetsuya

    2015-12-01

    Synthesis of mid- to late-transition metal oxynitrides is generally difficult by conventional thermal ammonolysis because of thermal instability. In this letter, we synthesized epitaxial thin films of AX-type phase-pure cobalt oxynitrides (CoOxNy) by using nitrogen-plasma-assisted pulsed laser deposition and investigated their structural, electrical, and magnetic properties. The CoOxNy thin films with 0 ≤ y/(x + y) ≤ 0.63 grown on MgO (100) substrates showed a structural phase transition from rock salt (RS) to zinc blend at the nitrogen content y/(x + y) ˜ 0.5. As the nitrogen content increased, the room-temperature electrical resistivity of the CoOxNy thin films monotonically decreased from the order of 105 Ω cm to 10-4 Ω cm. Furthermore, we observed an insulator-to-metal transition at y/(x + y) ˜ 0.34 in the RS-CoOxNy phase, which has not yet been reported in Co2+/Co3+ mixed-valence cobalt oxides with octahedral coordination. The low resistivity in the RS-CoOxNy phase, on the 10-3 Ω cm order, may have originated from the intermediate spin state of Co3+ stabilized by the lowered crystal field symmetry of the CoO6-nNn octahedra (n = 1, 2,…5). Magnetization measurements suggested that a magnetic phase transition occurred in the RS-CoOxNy films during the insulator-to-metal transition. These results demonstrate that low-temperature epitaxial growth is a promising approach for exploring novel electronic functionalities in oxynitrides.

  12. Simulating Ru L3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    SciTech Connect

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, N.; Schoenlein, R. W.; Govind, Niranjan; Khalil, Munira

    2013-05-01

    Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+, [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.

  13. Principles of E-network modelling of heterogeneous systems

    NASA Astrophysics Data System (ADS)

    Tarakanov, D.; Tsapko, I.; Tsapko, S.; Buldygin, R.

    2016-04-01

    The present article is concerned with the analytical and simulation modelling of heterogeneous technical systems using E-network mathematical apparatus (the expansion of Petri nets). The distinguishing feature of the given system is the presence of the module6 which identifies the parameters of the controlled object as well as the external environment.

  14. Development of a heterogeneous laminating resin system

    NASA Technical Reports Server (NTRS)

    Biermann, T. F.; Hopper, L. C.

    1985-01-01

    The factors which effect the impact resistance of laminating resin systems and yet retain equivalent performance with the conventional 450 K curing epoxy matrix systems in other areas were studied. Formulation work was conducted on two systems, an all-epoxy and an epoxy/bismaleimide, to gain fundamental information on the effect formulation changes have upon neat resin and composite properties. The all-epoxy work involved formulations with various amounts and combinations of eight different epoxy resins, four different hardeners, fifteen different toughening agents, a filler, and a catalyst. The epoxy/bismaleimide effort improved formulations with various amounts and combinations of nine different resins, four different hardeners, eight different toughening agents, four different catalysts, and a filler. When a formulation appeared to offer the proper combination of properties required for a laminating resin Celion 3K-70P fabric was prepregged. Initial screening tests on composites primarily involved Gardner type impact and measurement of short beam shear strengths under dry and hot/wet conditions.

  15. Toward photochemistry of integrated heterogeneous systems

    NASA Astrophysics Data System (ADS)

    Matsumoto, Yoshiyasu

    2012-09-01

    This paper begins with describing the excitation mechanisms in surface photochemistry and nuclear dynamics of adsorbate induced by electronic excitation. An illustrative example is Cs adsorbate on a Cu(111) surface. This adsorption system shows drastic changes in the electronic structure with coverage; this allows us to examine different types of electronic excitations that stimulate nuclear motions of Cs. Remarks are made on challenges in photoinduced processes at well-defined surfaces: direct observations of adsorbate-substrate vibrational modes and photoinduced reactions between adsorbates. Then, the paper addresses some issues in more complex systems: metal-liquid interfaces and powdered photocatalysts of metal oxides. Photochemistry and photoinduced nuclear dynamics at metal-liquid interfaces have not been well explored. Studies on this subject may make it possible to bridge the gap between surface photochemistry and electrochemistry. Photocatalysis with powdered catalysts has been extensively studied and is still an active area, but our understanding of the mechanism of photocatalysis is far from satisfactory. Although complicated, the highly integrated systems provide an opportunity to extend our knowledge of surface photochemistry.

  16. Toward photochemistry of integrated heterogeneous systems

    SciTech Connect

    Matsumoto, Yoshiyasu

    2012-09-07

    This paper begins with describing the excitation mechanisms in surface photochemistry and nuclear dynamics of adsorbate induced by electronic excitation. An illustrative example is Cs adsorbate on a Cu(111) surface. This adsorption system shows drastic changes in the electronic structure with coverage; this allows us to examine different types of electronic excitations that stimulate nuclear motions of Cs. Remarks are made on challenges in photoinduced processes at well-defined surfaces: direct observations of adsorbate-substrate vibrational modes and photoinduced reactions between adsorbates. Then, the paper addresses some issues in more complex systems: metal-liquid interfaces and powdered photocatalysts of metal oxides. Photochemistry and photoinduced nuclear dynamics at metal-liquid interfaces have not been well explored. Studies on this subject may make it possible to bridge the gap between surface photochemistry and electrochemistry. Photocatalysis with powdered catalysts has been extensively studied and is still an active area, but our understanding of the mechanism of photocatalysis is far from satisfactory. Although complicated, the highly integrated systems provide an opportunity to extend our knowledge of surface photochemistry.

  17. Data and Network Science for Noisy Heterogeneous Systems

    ERIC Educational Resources Information Center

    Rider, Andrew Kent

    2013-01-01

    Data in many growing fields has an underlying network structure that can be taken advantage of. In this dissertation we apply data and network science to problems in the domains of systems biology and healthcare. Data challenges in these fields include noisy, heterogeneous data, and a lack of ground truth. The primary thesis of this work is that…

  18. Composition-induced structural, electrical, and magnetic phase transitions in AX-type mixed-valence cobalt oxynitride epitaxial thin films

    SciTech Connect

    Takahashi, Jumpei; Oka, Daichi; Hirose, Yasushi Yang, Chang; Fukumura, Tomoteru; Hasegawa, Tetsuya; Nakao, Shoichiro; Harayama, Isao; Sekiba, Daiichiro

    2015-12-07

    Synthesis of mid- to late-transition metal oxynitrides is generally difficult by conventional thermal ammonolysis because of thermal instability. In this letter, we synthesized epitaxial thin films of AX-type phase-pure cobalt oxynitrides (CoO{sub x}N{sub y}) by using nitrogen-plasma-assisted pulsed laser deposition and investigated their structural, electrical, and magnetic properties. The CoO{sub x}N{sub y} thin films with 0 ≤ y/(x + y) ≤ 0.63 grown on MgO (100) substrates showed a structural phase transition from rock salt (RS) to zinc blend at the nitrogen content y/(x + y) ∼ 0.5. As the nitrogen content increased, the room-temperature electrical resistivity of the CoO{sub x}N{sub y} thin films monotonically decreased from the order of 10{sup 5} Ω cm to 10{sup −4} Ω cm. Furthermore, we observed an insulator-to-metal transition at y/(x + y) ∼ 0.34 in the RS-CoO{sub x}N{sub y} phase, which has not yet been reported in Co{sup 2+}/Co{sup 3+} mixed-valence cobalt oxides with octahedral coordination. The low resistivity in the RS-CoO{sub x}N{sub y} phase, on the 10{sup −3} Ω cm order, may have originated from the intermediate spin state of Co{sup 3+} stabilized by the lowered crystal field symmetry of the CoO{sub 6−n}N{sub n} octahedra (n = 1, 2,…5). Magnetization measurements suggested that a magnetic phase transition occurred in the RS-CoO{sub x}N{sub y} films during the insulator-to-metal transition. These results demonstrate that low-temperature epitaxial growth is a promising approach for exploring novel electronic functionalities in oxynitrides.

  19. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    NASA Astrophysics Data System (ADS)

    Tsukerblat, Boris; Palii, Andrew; Clemente-Juan, Juan Modesto; Coronado, Eugenio

    2015-10-01

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(ii) + 2Ru(iii)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between the

  20. Mixed-valence molecular four-dot unit for quantum cellular automata: Vibronic self-trapping and cell-cell response

    SciTech Connect

    Tsukerblat, Boris E-mail: andrew.palii@uv.es; Palii, Andrew E-mail: andrew.palii@uv.es; Clemente-Juan, Juan Modesto; Coronado, Eugenio

    2015-10-07

    Our interest in this article is prompted by the vibronic problem of charge polarized states in the four-dot molecular quantum cellular automata (mQCA), a paradigm for nanoelectronics, in which binary information is encoded in charge configuration of the mQCA cell. Here, we report the evaluation of the electronic levels and adiabatic potentials of mixed-valence (MV) tetra-ruthenium (2Ru(II) + 2Ru(III)) derivatives (assembled as two coupled Creutz-Taube complexes) for which molecular implementations of quantum cellular automata (QCA) was proposed. The cell based on this molecule includes two holes shared among four spinless sites and correspondingly we employ the model which takes into account the two relevant electron transfer processes (through the side and through the diagonal of the square) as well as the difference in Coulomb energies for different instant positions of localization of the hole pair. The combined Jahn-Teller (JT) and pseudo JT vibronic coupling is treated within the conventional Piepho-Krauzs-Schatz model adapted to a bi-electronic MV species with the square-planar topology. The adiabatic potentials are evaluated for the low lying Coulomb levels in which the antipodal sites are occupied, the case just actual for utilization in mQCA. The conditions for the vibronic self-trapping in spin-singlet and spin-triplet states are revealed in terms of the two actual transfer pathways parameters and the strength of the vibronic coupling. Spin related effects in degrees of the localization which are found for spin-singlet and spin-triplet states are discussed. The polarization of the cell is evaluated and we demonstrate how the partial delocalization caused by the joint action of the vibronic coupling and electron transfer processes influences polarization of a four-dot cell. The results obtained within the adiabatic approach are compared with those based on the numerical solution of the dynamic vibronic problem. Finally, the Coulomb interaction between

  1. Synthesis, structure, and magnetic properties of a novel mixed-valence copper(I/II) phosphate, Cu{sub 2}PO{sub 4}

    SciTech Connect

    Etheredge, K.M.S.; Hwu, S.J.

    1995-09-27

    Via phase compatibility studies, a novel mixed-valence copper(I/II) phosphate, Cu{sub 2}PO{sub 4}, has been isolated from a direct reaction of Cu{sub 2}{sup I}O, Cu{sup II}O, and P{sub 2}O{sub 5} in fused silica. The single-crystal X-ray diffraction shows that the title compound crystallizes in a triclinic (P1) unit cell, with lattice dimensions a = 6.145(2) {angstrom}, b = 9.348(2) {angstrom}, c = 6.009(1) {angstrom}, {alpha} = 96.46(2){degrees}, {beta} = 100.16(2){degrees}, {gamma} = 73.97(2){degrees}, V = 325.8(1) {angstrom}{sup 3}; Z =4. The structure has been refined by the least-squares method to R = 0.019, R{sub w} = 0.030, and GOF = 1.43 for 128 variables. The four copper atoms in each asymmetric unit adopt three distorted coordination geometries that are consistent with the corresponding electronic states, e.g., square pyramidal Cu(1){sup II}O{sub 5}, octahedral Cu(2){sup II}O{sub 6}, and linear Cu(3,4){sup I}O{sub 2}. A low-dimensional framework exists consisting of arrays of nearly parallel CuO{sub 2} units which are separated by the nonmagnetic, closed-shell P{sup 5+} cation in PO{sub 4} tetrahedra. Closely spaced CuO{sub 2} chains and a relatively short Cu{sup I}-Cu{sup I} distance, e.g., 2.737 {angstrom} for Cu(3)-Cu(3), are attributed to the bond strength of the cross-linked PO{sub 4} tetrahedra. In the extended Cu(I/II)-O framework, short linkages of Cu{sup I}-O-Cu{sup II}-O-Cu{sup I} and Cu{sup II}-O-Cu{sup II}, composed of regular Cu-O bonds (1.86-1.99 {angstrom}), are interconnected through long Cu{sup II}-O bonds (2.36-2.74 {angstrom}). The magnetic measurements indicate that the Cu-O framework exhibits a spin 1/2 ground state and an antiferromagnetic ordering with a broad susceptibility maximum between 95 and 105 K. The results of stoichiometric synthesis, thermal analysis, and bond valence sum calculations of the title compound are also discussed.

  2. An FPGA-based heterogeneous image fusion system design method

    NASA Astrophysics Data System (ADS)

    Song, Le; Lin, Yu-chi; Chen, Yan-hua; Zhao, Mei-rong

    2011-08-01

    Taking the advantages of FPGA's low cost and compact structure, an FPGA-based heterogeneous image fusion platform is established in this study. Altera's Cyclone IV series FPGA is adopted as the core processor of the platform, and the visible light CCD camera and infrared thermal imager are used as the image-capturing device in order to obtain dualchannel heterogeneous video images. Tailor-made image fusion algorithms such as gray-scale weighted averaging, maximum selection and minimum selection methods are analyzed and compared. VHDL language and the synchronous design method are utilized to perform a reliable RTL-level description. Altera's Quartus II 9.0 software is applied to simulate and implement the algorithm modules. The contrast experiments of various fusion algorithms show that, preferably image quality of the heterogeneous image fusion can be obtained on top of the proposed system. The applied range of the different fusion algorithms is also discussed.

  3. Seismic wave propagation on heterogeneous systems with CHAPEL

    NASA Astrophysics Data System (ADS)

    Gokhberg, Alexey; Fichtner, Andreas

    2014-05-01

    Simulations of seismic wave propagation play a key role in the exploration of the Earth's internal structure, the prediction of earthquake-induced ground motion, and numerous other applications. In order to harness modern heterogeneous HPC systems, we implement a spectral-element discretization of the seismic wave equation using the emerging parallel programming language Chapel. High-performance massively parallel computing systems are widely used for solving seismological problems. A recent trend in the evolution of such systems is a transition from homogeneous architectures based on the conventional CPU to faster and more energy-efficient heterogeneous architectures that combine CPU with the special purpose GPU accelerators. These new heterogeneous architectures have much higher hardware complexity and are thus more difficult to program. Therefore transition to heterogeneous computing systems widens the well known gap between the performance of the new hardware and the programmers' productivity. In particular, programming heterogeneous systems typically involves a mix of various programming technologies like MPI, CUDA, or OpenACC. This conventional approach increases complexity of application code, limits its portability and reduces the programmers' productivity. We are approaching this problem by introducing a unified high-level programming model suitable for both conventional and hybrid architectures. Our model is based on the Partitioned Global Address Space (PGAS) paradigm used by several modern parallel programming languages. We implemented this model by extending Chapel, the emerging parallel programming language created at Cray Inc. In particular, we introduced the language abstractions for GPU-based domain mapping and extended the open source Chapel compiler (version 1.8.0) with facilities designed to translate Chapel high-level parallel programming constructs into CUDA kernels. We used this extended Chapel implementation to re-program the package for the

  4. Spectroscopic studies of oxo-centered, carboxylate-bridged, trinuclear mixed-valence iron (ІІІ, ІІІ, ІІ) complexes with aromatic hydroxycarboxylic acids

    NASA Astrophysics Data System (ADS)

    Singh, Atresh Kumar; Singh, Alok Kumar

    2013-08-01

    New type of oxo-centered, carboxylate-bridged, trinuclear, mixed-valence iron complexes of the general formula [Fe3O(OOCR)3(OOCR*)3L3] (where R = C13H27 or C15H31 and R* = C6H4(OH), (R'); C6H5CH(OH), (R″) or (C6H5)2C(OH), (R) and L = Methanol) were synthesized by the reaction of [Fe3O(OOCCH3)6(H2O)3] with straight chain carboxylic acids and aromatic hydroxycarboxylic acids. These were characterized by elemental analyses, spectral (electronic, infrared, Mössbauer, FAB mass and powder XRD) studies, conductance and magnetic susceptibility measurements. Infrared spectra suggested bidentate and bridging mode of coordination of both the carboxylate and hydroxycarboxylate anions along with Fe3O vibrations in the complexes. Mössbauer parameters indicated the presence of high-spin Fe(ІІ) (S = 2) and high-spin Fe(ІІІ) (S = 5/2) centers in the complexes, confirming the valence-localized type of species. An intervalence-transfer band observed at 13,690-13,850 cm-1 range in the room-temperature electronic spectra of the complexes also suggested the complexes containing iron in mixed-valence state. Trinuclear nature of the complexes was confirmed by their FAB mass spectra. Magnetic moment values displayed octahedral geometry around each iron in the complexes and a net anti-ferromagnetic exchange coupling via μ-oxo atom related to mixed-valence pairs. A plausible structure for these complexes has been established on the basis of spectra and magnetic moment data.

  5. Short-term synaptic plasticity and heterogeneity in neural systems

    NASA Astrophysics Data System (ADS)

    Mejias, J. F.; Kappen, H. J.; Longtin, A.; Torres, J. J.

    2013-01-01

    We review some recent results on neural dynamics and information processing which arise when considering several biophysical factors of interest, in particular, short-term synaptic plasticity and neural heterogeneity. The inclusion of short-term synaptic plasticity leads to enhanced long-term memory capacities, a higher robustness of memory to noise, and irregularity in the duration of the so-called up cortical states. On the other hand, considering some level of neural heterogeneity in neuron models allows neural systems to optimize information transmission in rate coding and temporal coding, two strategies commonly used by neurons to codify information in many brain areas. In all these studies, analytical approximations can be made to explain the underlying dynamics of these neural systems.

  6. Cooperative Output Regulation of Singular Heterogeneous Multiagent Systems.

    PubMed

    Ma, Qian; Xu, Shengyuan; Lewis, Frank L; Zhang, Baoyong; Zou, Yun

    2016-06-01

    This paper investigates the cooperative output regulation problem of singular heterogeneous multiagent systems. General distributed observers are proposed for every agent obtaining the estimated state of the exosystem. The feedforward control technique and reduced-order approach are used to design distributed singular output feedback controllers and distributed normal output feedback controllers. The proposed cooperative dynamic controller is dependent on the plant parameters and the interaction topologies. A simulation example is provided to demonstrate the effectiveness of the proposed design method. PMID:26173224

  7. Verification of heterogeneous multi-agent system using MCMAS

    NASA Astrophysics Data System (ADS)

    Choi, Jiyoung; Kim, Seungkeun; Tsourdos, Antonios

    2015-03-01

    The focus of the paper is how to model autonomous behaviours of heterogeneous multi-agent systems such that it can be verified that they will always operate within predefined mission requirements and constraints. This is done by using formal methods with an abstraction of the behaviours modelling and model checking for their verification. Three case studies are presented to verify the decision-making behaviours of heterogeneous multi-agent system using a convoy mission scenario. The multi-agent system in a case study has been extended by increasing the number of agents and function complexity gradually. For automatic verification, model checker for multi-agent systems (MCMAS) is adopted due to its novel capability to accommodate the multi-agent system and successfully verifies the targeting behaviours of the team-level autonomous systems. The verification results help retrospectively the design of decision-making algorithms improved by considering additional agents and behaviours during three steps of scenario modification. Consequently, the last scenario deals with the system composed of a ground control system, two unmanned aerial vehicles, and four unmanned ground vehicles with fault-tolerant and communication relay capabilities.

  8. Information transfer by leaky, heterogeneous, protein kinase signaling systems

    PubMed Central

    Voliotis, Margaritis; Perrett, Rebecca M.; McWilliams, Chris; McArdle, Craig A.; Bowsher, Clive G.

    2014-01-01

    Cells must sense extracellular signals and transfer the information contained about their environment reliably to make appropriate decisions. To perform these tasks, cells use signal transduction networks that are subject to various sources of noise. Here, we study the effects on information transfer of two particular types of noise: basal (leaky) network activity and cell-to-cell variability in the componentry of the network. Basal activity is the propensity for activation of the network output in the absence of the signal of interest. We show, using theoretical models of protein kinase signaling, that the combined effect of the two types of noise makes information transfer by such networks highly vulnerable to the loss of negative feedback. In an experimental study of ERK signaling by single cells with heterogeneous ERK expression levels, we verify our theoretical prediction: In the presence of basal network activity, negative feedback substantially increases information transfer to the nucleus by both preventing a near-flat average response curve and reducing sensitivity to variation in substrate expression levels. The interplay between basal network activity, heterogeneity in network componentry, and feedback is thus critical for the effectiveness of protein kinase signaling. Basal activity is widespread in signaling systems under physiological conditions, has phenotypic consequences, and is often raised in disease. Our results reveal an important role for negative feedback mechanisms in protecting the information transfer function of saturable, heterogeneous cell signaling systems from basal activity. PMID:24395805

  9. Modeling heterogeneous processor scheduling for real time systems

    NASA Technical Reports Server (NTRS)

    Leathrum, J. F.; Mielke, R. R.; Stoughton, J. W.

    1994-01-01

    A new model is presented to describe dataflow algorithms implemented in a multiprocessing system. Called the resource/data flow graph (RDFG), the model explicitly represents cyclo-static processor schedules as circuits of processor arcs which reflect the order that processors execute graph nodes. The model also allows the guarantee of meeting hard real-time deadlines. When unfolded, the model identifies statically the processor schedule. The model therefore is useful for determining the throughput and latency of systems with heterogeneous processors. The applicability of the model is demonstrated using a space surveillance algorithm.

  10. Organ system heterogeneity DB: a database for the visualization of phenotypes at the organ system level.

    PubMed

    Mannil, Deepthi; Vogt, Ingo; Prinz, Jeanette; Campillos, Monica

    2015-01-01

    Perturbations of mammalian organisms including diseases, drug treatments and gene perturbations in mice affect organ systems differently. Some perturbations impair relatively few organ systems while others lead to highly heterogeneous or systemic effects. Organ System Heterogeneity DB (http://mips.helmholtz-muenchen.de/Organ_System_Heterogeneity/) provides information on the phenotypic effects of 4865 human diseases, 1667 drugs and 5361 genetically modified mouse models on 26 different organ systems. Disease symptoms, drug side effects and mouse phenotypes are mapped to the System Organ Class (SOC) level of the Medical Dictionary of Regulatory Activities (MedDRA). Then, the organ system heterogeneity value, a measurement of the systemic impact of a perturbation, is calculated from the relative frequency of phenotypic features across all SOCs. For perturbations of interest, the database displays the distribution of phenotypic effects across organ systems along with the heterogeneity value and the distance between organ system distributions. In this way, it allows, in an easy and comprehensible fashion, the comparison of the phenotypic organ system distributions of diseases, drugs and their corresponding genetically modified mouse models of associated disease genes and drug targets. The Organ System Heterogeneity DB is thus a platform for the visualization and comparison of organ system level phenotypic effects of drugs, diseases and genes. PMID:25313158

  11. Organ system heterogeneity DB: a database for the visualization of phenotypes at the organ system level

    PubMed Central

    Mannil, Deepthi; Vogt, Ingo; Prinz, Jeanette; Campillos, Monica

    2015-01-01

    Perturbations of mammalian organisms including diseases, drug treatments and gene perturbations in mice affect organ systems differently. Some perturbations impair relatively few organ systems while others lead to highly heterogeneous or systemic effects. Organ System Heterogeneity DB (http://mips.helmholtz-muenchen.de/Organ_System_Heterogeneity/) provides information on the phenotypic effects of 4865 human diseases, 1667 drugs and 5361 genetically modified mouse models on 26 different organ systems. Disease symptoms, drug side effects and mouse phenotypes are mapped to the System Organ Class (SOC) level of the Medical Dictionary of Regulatory Activities (MedDRA). Then, the organ system heterogeneity value, a measurement of the systemic impact of a perturbation, is calculated from the relative frequency of phenotypic features across all SOCs. For perturbations of interest, the database displays the distribution of phenotypic effects across organ systems along with the heterogeneity value and the distance between organ system distributions. In this way, it allows, in an easy and comprehensible fashion, the comparison of the phenotypic organ system distributions of diseases, drugs and their corresponding genetically modified mouse models of associated disease genes and drug targets. The Organ System Heterogeneity DB is thus a platform for the visualization and comparison of organ system level phenotypic effects of drugs, diseases and genes. PMID:25313158

  12. Colorectal Cancer Classification and Cell Heterogeneity: A Systems Oncology Approach

    PubMed Central

    Blanco-Calvo, Moisés; Concha, Ángel; Figueroa, Angélica; Garrido, Federico; Valladares-Ayerbes, Manuel

    2015-01-01

    Colorectal cancer is a heterogeneous disease that manifests through diverse clinical scenarios. During many years, our knowledge about the variability of colorectal tumors was limited to the histopathological analysis from which generic classifications associated with different clinical expectations are derived. However, currently we are beginning to understand that under the intense pathological and clinical variability of these tumors there underlies strong genetic and biological heterogeneity. Thus, with the increasing available information of inter-tumor and intra-tumor heterogeneity, the classical pathological approach is being displaced in favor of novel molecular classifications. In the present article, we summarize the most relevant proposals of molecular classifications obtained from the analysis of colorectal tumors using powerful high throughput techniques and devices. We also discuss the role that cancer systems biology may play in the integration and interpretation of the high amount of data generated and the challenges to be addressed in the future development of precision oncology. In addition, we review the current state of implementation of these novel tools in the pathological laboratory and in clinical practice. PMID:26084042

  13. A novel extended architecture with 4{sup 6}.6{sup 4} topology based on mixed-valence Wells-Dawson arsenotungstate and mixed-ligand Cu(I) units

    SciTech Connect

    Tong Ruizhan; Ren Xiaoyu; Li Zuoxi; Liu Bin; Hu Huaiming; Xue Ganglin; Fu Feng; Wang Jiwu

    2010-09-15

    A novel inorganic-organic hybrid compound based on mixed-valence Wells-Dawson arsenotungstate and mixed-ligand Cu(I) units, Cu{sub 8}{sup I}(imi){sub 4}(bpy){sub 6}(H{sub 2}O)[As{sub 2}{sup V}W{sub 2}{sup V}W{sub 16}{sup Vl}O{sub 62}].2H{sub 2}O (1) (bpy=4,4'-bipydine; imi=imidazole), has been hydrothermally synthesized and characterized by elemental analysis, IR spectroscopy, thermal gravimetric analysis, luminescent spectrum and single crystal X-ray diffraction. Single-crystal X-ray diffraction revealed that four terminal and three bridging oxygen atoms of the Wells-Dawson cluster are coordinated to Cu(I) ions and form an unprecedented hepta-supporting polyoxometalate. The functionalized arsenotungstates are further connected by two kinds of tridentate linkers, Imi-Cu-(bpy)-Cu-(bpy)-Cu-(bpy)-Cu-Imi and Imi-Cu-(bpy)-Cu-(bpy)-Cu-H{sub 2}O, to construct a 3D framework with 4{sup 6}.6{sup 4} topology. The hybrid material has an intense emission at about 397 nm. - Graphical abstract: A novel organic-inorganic hybrid compound based on mixed-valence Wells-Dawson arsenotungstate and mixed-ligand Cu(I) units has been successfully synthesized. The functionalized arsenotungstate exhibits a five-connected 4{sup 6}.6{sup 4} topology network.

  14. Metainference: A Bayesian inference method for heterogeneous systems

    PubMed Central

    Bonomi, Massimiliano; Camilloni, Carlo; Cavalli, Andrea; Vendruscolo, Michele

    2016-01-01

    Modeling a complex system is almost invariably a challenging task. The incorporation of experimental observations can be used to improve the quality of a model and thus to obtain better predictions about the behavior of the corresponding system. This approach, however, is affected by a variety of different errors, especially when a system simultaneously populates an ensemble of different states and experimental data are measured as averages over such states. To address this problem, we present a Bayesian inference method, called “metainference,” that is able to deal with errors in experimental measurements and with experimental measurements averaged over multiple states. To achieve this goal, metainference models a finite sample of the distribution of models using a replica approach, in the spirit of the replica-averaging modeling based on the maximum entropy principle. To illustrate the method, we present its application to a heterogeneous model system and to the determination of an ensemble of structures corresponding to the thermal fluctuations of a protein molecule. Metainference thus provides an approach to modeling complex systems with heterogeneous components and interconverting between different states by taking into account all possible sources of errors. PMID:26844300

  15. Metainference: A Bayesian inference method for heterogeneous systems.

    PubMed

    Bonomi, Massimiliano; Camilloni, Carlo; Cavalli, Andrea; Vendruscolo, Michele

    2016-01-01

    Modeling a complex system is almost invariably a challenging task. The incorporation of experimental observations can be used to improve the quality of a model and thus to obtain better predictions about the behavior of the corresponding system. This approach, however, is affected by a variety of different errors, especially when a system simultaneously populates an ensemble of different states and experimental data are measured as averages over such states. To address this problem, we present a Bayesian inference method, called "metainference," that is able to deal with errors in experimental measurements and with experimental measurements averaged over multiple states. To achieve this goal, metainference models a finite sample of the distribution of models using a replica approach, in the spirit of the replica-averaging modeling based on the maximum entropy principle. To illustrate the method, we present its application to a heterogeneous model system and to the determination of an ensemble of structures corresponding to the thermal fluctuations of a protein molecule. Metainference thus provides an approach to modeling complex systems with heterogeneous components and interconverting between different states by taking into account all possible sources of errors. PMID:26844300

  16. Multiscale decomposition for heterogeneous land-atmosphere systems

    NASA Astrophysics Data System (ADS)

    Liu, Shaofeng; Shao, Yaping; Hintz, Michael; Lennartz-Sassinek, Sabine

    2015-02-01

    The land-atmosphere system is characterized by pronounced land surface heterogeneity and vigorous atmospheric turbulence both covering a wide range of scales. The multiscale surface heterogeneities and multiscale turbulent eddies interact nonlinearly with each other. Understanding these multiscale processes quantitatively is essential to the subgrid parameterizations for weather and climate models. In this paper, we propose a method for surface heterogeneity quantification and turbulence structure identification. The first part of the method is an orthogonal transform in the probability density function (PDF) domain, in contrast to the orthogonal wavelet transforms which are performed in the physical space. As the basis of the whole method, the orthogonal PDF transform (OPT) is used to asymptotically reconstruct the original signals by representing the signal values with multilevel approximations. The "patch" idea is then applied to these reconstructed fields in order to recognize areas at the land surface or in turbulent flows that are of the same characteristics. A patch here is a connected area with the same approximation. For each recognized patch, a length scale is then defined to build the energy spectrum. The OPT and related energy spectrum analysis, as a whole referred to as the orthogonal PDF decomposition (OPD), is applied to two-dimensional heterogeneous land surfaces and atmospheric turbulence fields for test. The results show that compared to the wavelet transforms, the OPD can reconstruct the original signal more effectively, and accordingly, its energy spectrum represents the signal's multiscale variation more accurately. The method we propose in this paper is of general nature and therefore can be of interest for problems of multiscale process description in other geophysical disciplines.

  17. Interference coordination of heterogeneous LTE systems using remote radio heads

    NASA Astrophysics Data System (ADS)

    Kim, Jaewon; Lee, Donghyun; Sung, Wonjin

    2013-12-01

    In this paper, we present an operational strategy to mitigate co-channel interference (CCI) by using geographically distributed remote radio heads (RRHs). The inter-node CCI becomes a dominant performance degradation factor for heterogeneous network (HetNet) systems. Recently, there are emerging attempts in Third Generation Partnership Project to adopt advanced techniques to Long Term Evolution Advanced systems to mitigate CCI problems for HetNet systems, namely, the coordinated multipoint transmission (CoMP). However, the CoMP scheme cannot control the CCI generated from outside coordination boundaries. To resolve this problem, we propose a partial activation strategy by using RRHs deployed near cell edge which results in moving coverage boundary effects. Based on Monte Carlo system level simulations, performance of the conventional strategies and the presented strategy is evaluated. Simulation results show that the proposed scheme outperforms the enhanced inter-cell interference coordination and CoMP schemes especially for users located near cell edge areas.

  18. Heterogeneity and Context in Semantic-Web-Enabled HCLS Systems

    NASA Astrophysics Data System (ADS)

    Zimmermann, Antoine; Sahay, Ratnesh; Fox, Ronan; Polleres, Axel

    The need for semantics preserving integration of complex data has been widely recognized in the healthcare domain. While standards such as Health Level Seven (HL7) have been developed in this direction, they have mostly been applied in limited, controlled environments, still being used incoherently across countries, organizations, or hospitals. In a more mobile and global society, data and knowledge are going to be commonly exchanged between various systems at Web scale. Specialists in this domain have increasingly argued in favor of using Semantic Web technologies for modeling healthcare data in a well formalized way. This paper provides a reality check in how far current Semantic Web standards can tackle interoperability issues arising in such systems driven by the modeling of concrete use cases on exchanging clinical data and practices. Recognizing the insufficiency of standard OWL to model our scenario, we survey theoretical approaches to extend OWL by modularity and context towards handling heterogeneity in Semantic-Web-enabled health care and life sciences (HCLS) systems. We come to the conclusion that none of these approaches addresses all of our use case heterogeneity aspects in its entirety. We finally sketch paths on how better approaches could be devised by combining several existing techniques.

  19. Time-dependent ion transport in heterogeneous permselective systems

    NASA Astrophysics Data System (ADS)

    Green, Yoav; Yossifon, Gilad

    2015-06-01

    The current study extends previous analytical and numerical solutions of chronopotentiometric response of one-dimensional systems consisting of three layers to the more realistic two-dimensional (2D) heterogeneous ion-permselective medium. An analytical solution for the transient concentration-polarization problem, under the local electroneutrality approximation and assumption of ideal permselectivity, was obtained using the Laplace transform and separation of variables technique. Then the 2D electric potential was obtained numerically and was compared to the full Poisson-Nernst-Planck solution. It was then shown that the resultant voltage drop across the system varies between the initial Ohmic response and that of the steady state accounting for concentration polarization. Also, the field-focusing effect in a 2D system is shown to result in a faster depletion of ions at the permselective interface.

  20. Calibration and Epipolar Geometry of Generic Heterogenous Camera Systems

    NASA Astrophysics Data System (ADS)

    Luber, A.; Rueß, D.; Manthey, K.; Reulke, R.

    2012-07-01

    The application of perspective camera systems in photogrammetry and computer vision is state of the art. In recent years nonperspective and especially omnidirectional camera systems were increasingly used in close-range photogrammetry tasks. In general perspective camera model, i. e. pinhole model, cannot be applied when using non-perspective camera systems. However, several camera models for different omnidirectional camera systems are proposed in literature. Using different types of cameras in a heterogeneous camera system may lead to an advantageous combination. The advantages of different camera systems, e. g. field of view and resolution, result in a new enhanced camera system. If these different kinds of cameras can be modeled, using a unified camera model, the total calibration process can be simplified. Sometimes it is not possible to give the specific camera model in advance. In these cases a generic approach is helpful. Furthermore, a simple stereo reconstruction becomes possible using a fisheye and a perspective camera for example. In this paper camera models for perspective, wide-angle and omnidirectional camera systems are evaluated. The crucial initialization of the model's parameters is conducted using a generic method that is independent of the particular camera system. The accuracy of this generic camera calibration approach is evaluated by calibration of a dozen of real camera systems. It will be shown, that a unified method of modeling, parameter approximation and calibration of interior and exterior orientation can be applied to derive 3D object data.

  1. Photoacoustic Signal Formation in Heterogeneous Multilayer Systems with Piezoelectric Detection

    NASA Astrophysics Data System (ADS)

    Isaiev, Mykola; Andrusenko, Dmytro; Tytarenko, Alona; Kuzmich, Andrey; Lysenko, Vladimir; Burbelo, Roman

    2014-12-01

    A new efficient model describing photoacoustic (PA) signal formation with piezoelectric detection is reported. Multilayer sandwich-like systems: heterogeneous studied structure—buffer layer—piezoelectric transducers are considered. In these systems, the buffer layer is used for spatial redistribution of thermoelastic force moments generated in the investigated structure. Thus, mechanical properties of this layer play a crucial role to ensure perfect control of the detected voltage formed on a piezoelectric transducer by contribution of different regions of the studied structure. In particular, formation of the voltage signal strongly depends on the point at which the thermoelastic source is applied. Therefore, use of relatively simple linear Green's functions introduced in frames of the Kirchhoff-Love theory is chosen as an efficient approach for the PA signal description. Moreover, excellent agreement between the theoretical model and measured results obtained on a heterogeneous "porous silicon-bulk Si substrate" structure is stated. Furthermore, resolving of the inverse problem with fitting of the experimental curves by the developed model allows reliable evaluation of the thermal conductivity of the nanostructured porous silicon layer.

  2. A uniform approach for programming distributed heterogeneous computing systems

    PubMed Central

    Grasso, Ivan; Pellegrini, Simone; Cosenza, Biagio; Fahringer, Thomas

    2014-01-01

    Large-scale compute clusters of heterogeneous nodes equipped with multi-core CPUs and GPUs are getting increasingly popular in the scientific community. However, such systems require a combination of different programming paradigms making application development very challenging. In this article we introduce libWater, a library-based extension of the OpenCL programming model that simplifies the development of heterogeneous distributed applications. libWater consists of a simple interface, which is a transparent abstraction of the underlying distributed architecture, offering advanced features such as inter-context and inter-node device synchronization. It provides a runtime system which tracks dependency information enforced by event synchronization to dynamically build a DAG of commands, on which we automatically apply two optimizations: collective communication pattern detection and device-host-device copy removal. We assess libWater’s performance in three compute clusters available from the Vienna Scientific Cluster, the Barcelona Supercomputing Center and the University of Innsbruck, demonstrating improved performance and scaling with different test applications and configurations. PMID:25844015

  3. Kubo formulas for dispersion in heterogeneous periodic nonequilibrium systems

    NASA Astrophysics Data System (ADS)

    Guérin, T.; Dean, D. S.

    2015-12-01

    We consider the dispersion properties of tracer particles moving in nonequilibrium heterogeneous periodic media. The tracer motion is described by a Fokker-Planck equation with arbitrary spatially periodic (but constant in time) local diffusion tensors and drifts, eventually with the presence of obstacles. We derive a Kubo-like formula for the time-dependent effective diffusion tensor valid in any dimension. From this general formula, we derive expressions for the late time effective diffusion tensor and drift in these systems. In addition, we find an explicit formula for the late finite-time corrections to these transport coefficients. In one dimension, we give a closed analytical formula for the transport coefficients. The formulas derived here are very general and provide a straightforward method to compute the dispersion properties in arbitrary nonequilibrium periodic advection-diffusion systems.

  4. Kubo formulas for dispersion in heterogeneous periodic nonequilibrium systems.

    PubMed

    Guérin, T; Dean, D S

    2015-12-01

    We consider the dispersion properties of tracer particles moving in nonequilibrium heterogeneous periodic media. The tracer motion is described by a Fokker-Planck equation with arbitrary spatially periodic (but constant in time) local diffusion tensors and drifts, eventually with the presence of obstacles. We derive a Kubo-like formula for the time-dependent effective diffusion tensor valid in any dimension. From this general formula, we derive expressions for the late time effective diffusion tensor and drift in these systems. In addition, we find an explicit formula for the late finite-time corrections to these transport coefficients. In one dimension, we give a closed analytical formula for the transport coefficients. The formulas derived here are very general and provide a straightforward method to compute the dispersion properties in arbitrary nonequilibrium periodic advection-diffusion systems. PMID:26764628

  5. Heterogeneity in the lymphatic vascular system and its origin

    PubMed Central

    Ulvmar, Maria H.; Mäkinen, Taija

    2016-01-01

    Lymphatic vessels have historically been viewed as passive conduits for fluid and immune cells, but this perspective is increasingly being revised as new functions of lymphatic vessels are revealed. Emerging evidence shows that lymphatic endothelium takes an active part in immune regulation both by antigen presentation and expression of immunomodulatory genes. In addition, lymphatic vessels play an important role in uptake of dietary fat and clearance of cholesterol from peripheral tissues, and they have been implicated in obesity and arteriosclerosis. Lymphatic vessels within different organs and in different physiological and pathological processes show a remarkable plasticity and heterogeneity, reflecting their functional specialization. In addition, lymphatic endothelial cells (LECs) of different organs were recently shown to have alternative developmental origins, which may contribute to the development of the diverse lymphatic vessel and endothelial functions seen in the adult. Here, we discuss recent developments in the understanding of heterogeneity within the lymphatic system considering the organ-specific functional and molecular specialization of LECs and their developmental origin. PMID:27357637

  6. Heterogeneity in the lymphatic vascular system and its origin.

    PubMed

    Ulvmar, Maria H; Mäkinen, Taija

    2016-09-01

    Lymphatic vessels have historically been viewed as passive conduits for fluid and immune cells, but this perspective is increasingly being revised as new functions of lymphatic vessels are revealed. Emerging evidence shows that lymphatic endothelium takes an active part in immune regulation both by antigen presentation and expression of immunomodulatory genes. In addition, lymphatic vessels play an important role in uptake of dietary fat and clearance of cholesterol from peripheral tissues, and they have been implicated in obesity and arteriosclerosis. Lymphatic vessels within different organs and in different physiological and pathological processes show a remarkable plasticity and heterogeneity, reflecting their functional specialization. In addition, lymphatic endothelial cells (LECs) of different organs were recently shown to have alternative developmental origins, which may contribute to the development of the diverse lymphatic vessel and endothelial functions seen in the adult. Here, we discuss recent developments in the understanding of heterogeneity within the lymphatic system considering the organ-specific functional and molecular specialization of LECs and their developmental origin. PMID:27357637

  7. Full-waveform inversion on heterogeneous HPC systems

    NASA Astrophysics Data System (ADS)

    Gokhberg, Alexey; Fichtner, Andreas

    2016-04-01

    We present a spectral-element implementation of full seismic waveform inversion for large heterogeneous HPC systems. In this we address the optimal parallelisation configurations of individual simulations, the large I/O requirements of adjoint simulations, and the scheduling of large numbers of forward and adjoint solves, typical for realistic inversions. Using GPU accelerators allows us to achieve a 3.5-4 times performance improvement over the best known homogeneous implementation. We achieve GPU memory throughput varying from 60 to 80% of the peak bandwidth, thus providing good utilisation of hardware resources. We demonstrate the practical applicability of our developments in a real-data application in the western Mediterranean. With the help of GPU accelerators, we are able to model and invert seismic wave propagation in a frequency band that is broader than permitted by the use of CPUs alone, which helps bridging the traditional gap between crustal and mantle tomography.

  8. Itinerant Magnetism and its Characterization in Heterogeneous Systems

    NASA Astrophysics Data System (ADS)

    Victora, Randall Harry

    1985-12-01

    This thesis describes calculations for the magnetic and electronic properties of a variety of systems that display itinerant magnetism. An early chapter considers the exact solution of a Hubbard Hamiltonian within the context of periodic boundary conditions; remaining calculations treat various heterogeneous transition-metal systems by means of a realistic tight-binding scheme, with single site, full orbital interactions treated self consistently. The latter method is shown to be consistently reliable: In each case where comparison with experiment or with state-of-the-art calculations could be made, there is agreement in the integrated properties, such as spin polarization, to within a few percent. Comparison of calculated density of states with photoemission data, although complicated by various many-body processes, again shows excellent agreement. This relatively inexpensive computational method is used to calculate the properties of complex systems which are difficult or impossible to treat by first-principle methods, and to test for unusual configurations or symmetry breaking in simple systems. Important conclusions drawn from these calculations include: (1) The unusual shape of the Fe-Co curve on the Slater-Pauling plot, a subject of theoretical debate since the 1930s, is primarily caused by magnetic saturation in the Co-rich alloy and a weak electron-electron interaction in the Fe-rich alloy. The explanation of Pauling, i.e., only 2.4 magnetizable d electrons per spin, is an incomplete representation of the true reasons behind this anomalous Fe-Co curve. (2) A Co monolayer on a Cu(111) surface possesses a new kind of two-atom state which may be described as "spatially modulated". This state has a total energy only slightly above the ferromagnetic ground-state energy. (3) A Cr monolayer on the Fe (100) surface is ferromagnetic with a spin polarization of 3.63 electrons. This spin polarization is considerably larger than any other known transition-metal system

  9. Scaling of flow and transport behavior in heterogeneous groundwater systems

    NASA Astrophysics Data System (ADS)

    Scheibe, Timothy; Yabusaki, Steven

    1998-11-01

    Three-dimensional numerical simulations using a detailed synthetic hydraulic conductivity field developed from geological considerations provide insight into the scaling of subsurface flow and transport processes. Flow and advective transport in the highly resolved heterogeneous field were modeled using massively parallel computers, providing a realistic baseline for evaluation of the impacts of parameter scaling. Upscaling of hydraulic conductivity was performed at a variety of scales using a flexible power law averaging technique. A series of tests were performed to determine the effects of varying the scaling exponent on a number of metrics of flow and transport behavior. Flow and transport simulation on high-performance computers and three-dimensional scientific visualization combine to form a powerful tool for gaining insight into the behavior of complex heterogeneous systems. Many quantitative groundwater models utilize upscaled hydraulic conductivity parameters, either implicitly or explicitly. These parameters are designed to reproduce the bulk flow characteristics at the grid or field scale while not requiring detailed quantification of local-scale conductivity variations. An example from applied groundwater modeling is the common practice of calibrating grid-scale model hydraulic conductivity or transmissivity parameters so as to approximate observed hydraulic head and boundary flux values. Such parameterizations, perhaps with a bulk dispersivity imposed, are then sometimes used to predict transport of reactive or non-reactive solutes. However, this work demonstrates that those parameters that lead to the best upscaling for hydraulic conductivity and head do not necessarily correspond to the best upscaling for prediction of a variety of transport behaviors. This result reflects the fact that transport is strongly impacted by the existence and connectedness of extreme-valued hydraulic conductivities, in contrast to bulk flow which depends more strongly on

  10. Resident database interfaces to the DAVID system, a heterogeneous distributed database management system

    NASA Technical Reports Server (NTRS)

    Moroh, Marsha

    1988-01-01

    A methodology for building interfaces of resident database management systems to a heterogeneous distributed database management system under development at NASA, the DAVID system, was developed. The feasibility of that methodology was demonstrated by construction of the software necessary to perform the interface task. The interface terminology developed in the course of this research is presented. The work performed and the results are summarized.

  11. Quantifying process heterogeneity: Signal propagation in hydrological systems

    NASA Astrophysics Data System (ADS)

    Lischeid, G.; Merz, C.; Schindler, U.; Schulz, R.; Steidl, J.; Tauschke, R.

    2009-04-01

    Natural hydrological systems are characterized by heterogeneous structures. The typical length scale of the relevant structures is smaller than the resolution of area-covering methods that are available at the catchment-scale. On the other hand these structures are too large to be treated as random effects and are often related to hydrological behaviour in a non-linear way. Consequently, model results, risk assessments etc. are prone to substantial uncertainties. This is often addressed by random realizations of the structures based on given probability density functions and geostatistical properties, and then analysing the resulting effects on hydrological behaviour, e.g., discharge or groundwater table fluctuations, using process-based models. In this study an alternative approach was followed. Hydrological systems usually act as low-pass filters: An input signal (precipitation, groundwater recharge, tracer application, etc.) is damped and delayed during its passage through the system. This study aimed at characterizing the damping behaviour in a quantitative way. Large perturbations usually are transmitted at much higher velocities compared to small perturbations, thus hindering a spectrum analysis based approach. Instead, time series of soil water content, groundwater level and catchment runoff from the Uckermark region in North Germany were analysed using a principal component analysis. In all cases, the first component depicted the mean behaviour, and the second component explained a large fraction of the deviations from the mean behaviour. The loadings of the first two components could be used as an index of the mean damping behaviour for the given time period. Results of the soil water content data showed a linear increase of damping with depth at most sites. However, different sites differed substantially even for backfilled lysimeters that were considered to be homogeneous. There was no clear relationship between clay content and damping behaviour. The

  12. Dynamic resource allocation scheme for distributed heterogeneous computer systems

    NASA Technical Reports Server (NTRS)

    Liu, Howard T. (Inventor); Silvester, John A. (Inventor)

    1991-01-01

    This invention relates to a resource allocation in computer systems, and more particularly, to a method and associated apparatus for shortening response time and improving efficiency of a heterogeneous distributed networked computer system by reallocating the jobs queued up for busy nodes to idle, or less-busy nodes. In accordance with the algorithm (SIDA for short), the load-sharing is initiated by the server device in a manner such that extra overhead in not imposed on the system during heavily-loaded conditions. The algorithm employed in the present invention uses a dual-mode, server-initiated approach. Jobs are transferred from heavily burdened nodes (i.e., over a high threshold limit) to low burdened nodes at the initiation of the receiving node when: (1) a job finishes at a node which is burdened below a pre-established threshold level, or (2) a node is idle for a period of time as established by a wakeup timer at the node. The invention uses a combination of the local queue length and the local service rate ratio at each node as the workload indicator.

  13. The middleware architecture supports heterogeneous network systems for module-based personal robot system

    NASA Astrophysics Data System (ADS)

    Choo, Seongho; Li, Vitaly; Choi, Dong Hee; Jung, Gi Deck; Park, Hong Seong; Ryuh, Youngsun

    2005-12-01

    On developing the personal robot system presently, the internal architecture is every module those occupy separated functions are connected through heterogeneous network system. This module-based architecture supports specialization and division of labor at not only designing but also implementation, as an effect of this architecture, it can reduce developing times and costs for modules. Furthermore, because every module is connected among other modules through network systems, we can get easy integrations and synergy effect to apply advanced mutual functions by co-working some modules. In this architecture, one of the most important technologies is the network middleware that takes charge communications among each modules connected through heterogeneous networks systems. The network middleware acts as the human nerve system inside of personal robot system; it relays, transmits, and translates information appropriately between modules that are similar to human organizations. The network middleware supports various hardware platform, heterogeneous network systems (Ethernet, Wireless LAN, USB, IEEE 1394, CAN, CDMA-SMS, RS-232C). This paper discussed some mechanisms about our network middleware to intercommunication and routing among modules, methods for real-time data communication and fault-tolerant network service. There have designed and implemented a layered network middleware scheme, distributed routing management, network monitoring/notification technology on heterogeneous networks for these goals. The main theme is how to make routing information in our network middleware. Additionally, with this routing information table, we appended some features. Now we are designing, making a new version network middleware (we call 'OO M/W') that can support object-oriented operation, also are updating program sources itself for object-oriented architecture. It is lighter, faster, and can support more operation systems and heterogeneous network systems, but other general

  14. Introduction of Sap ERP System Into a Heterogeneous Academic Community

    NASA Astrophysics Data System (ADS)

    Mornar, Vedran; Fertalj, Krešimir; Kalpić, Damir

    2010-06-01

    Introduction of a complex ERP system like SAP into a heterogeneous academic environment like the University of Zagreb is far from being a trivial task. The University comprises more than 30 constituents, called faculties or academies, geographically dispersed, with long and specific traditions. Financing according to the lump sum principle, enforced in Croatia as a side effect of the in Europe obligatory and omnipresent Bologna process, requires a unified view on the educational institutions in order to provide a more just and appropriate financing scheme than the current one. After the experience with own development to support educational tasks and student administration, for standard financial and administration tasks SAP has been chosen as the most appropriate platform. The developer was selected after public bidding and the authors' institution was chosen for the pilot project. The authors were playing principal roles in the process of successful deployment and still expect to offer their expertise for implementation in the rest of the University. However, serious risks stemming from lack of motivation by some constituents are present.

  15. Spatial heterogeneity of mesopredator release within an oceanic island system

    PubMed Central

    Rayner, Matt J.; Hauber, Mark E.; Imber, Michael J.; Stamp, Rosalie K.; Clout, Mick N.

    2007-01-01

    Predator–prey communities are ubiquitous in ecology, but introduced predators can drive native species to extinction within island systems, prompting the eradication of such exotics. Ecological theory predicts that elimination of top-introduced predators from islands can lead to the counterintuitive decline of native prey populations through the ecological release of smaller introduced species in a process termed “mesopredator release.” We show, in accordance with mesopredator release theory and counter to conservation goals for a New Zealand island reserve, that initial eradication of cats on Little Barrier Island led to reduced breeding success of Cook's petrels, which also are vulnerable to predation by a mesopredator, the Pacific rat. The rat's impact on prey productivity varied with elevation within the island. Rat eradication was followed by a rise in petrel productivity, in support of both ecological theory and practical conservation management goals. It appears that interactions among introduced predators, native prey, and environmental gradients can drive counterintuitive and spatially heterogeneous responses to predator eradications from islands. Location-specific, ecosystem-level understanding is essential for predicting the outcomes of such restoration management techniques. PMID:18083843

  16. Development of an Intelligent Monitoring and Control System for a Heterogeneous Numerical Propulsion System Simulation

    NASA Technical Reports Server (NTRS)

    Reed, John A.; Afjeh, Abdollah A.; Lewandowski, Henry; Homer, Patrick T.; Schlichting, Richard D.

    1996-01-01

    The NASA Numerical Propulsion System Simulation (NPSS) project is exploring the use of computer simulation to facilitate the design of new jet engines. Several key issues raised in this research are being examined in an NPSS-related research project: zooming, monitoring and control, and support for heterogeneity. The design of a simulation executive that addresses each of these issues is described. In this work, the strategy of zooming, which allows codes that model at different levels of fidelity to be integrated within a single simulation, is applied to the fan component of a turbofan propulsion system. A prototype monitoring and control system has been designed for this simulation to support experimentation with expert system techniques for active control of the simulation. An interconnection system provides a transparent means of connecting the heterogeneous systems that comprise the prototype.

  17. A Modular Environment for Geophysical Inversion and Run-time Autotuning using Heterogeneous Computing Systems

    NASA Astrophysics Data System (ADS)

    Myre, Joseph M.

    Heterogeneous computing systems have recently come to the forefront of the High-Performance Computing (HPC) community's interest. HPC computer systems that incorporate special purpose accelerators, such as Graphics Processing Units (GPUs), are said to be heterogeneous. Large scale heterogeneous computing systems have consistently ranked highly on the Top500 list since the beginning of the heterogeneous computing trend. By using heterogeneous computing systems that consist of both general purpose processors and special- purpose accelerators, the speed and problem size of many simulations could be dramatically increased. Ultimately this results in enhanced simulation capabilities that allows, in some cases for the first time, the execution of parameter space and uncertainty analyses, model optimizations, and other inverse modeling techniques that are critical for scientific discovery and engineering analysis. However, simplifying the usage and optimization of codes for heterogeneous computing systems remains a challenge. This is particularly true for scientists and engineers for whom understanding HPC architectures and undertaking performance analysis may not be primary research objectives. To enable scientists and engineers to remain focused on their primary research objectives, a modular environment for geophysical inversion and run-time autotuning on heterogeneous computing systems is presented. This environment is composed of three major components: 1) CUSH---a framework for reducing the complexity of programming heterogeneous computer systems, 2) geophysical inversion routines which can be used to characterize physical systems, and 3) run-time autotuning routines designed to determine configurations of heterogeneous computing systems in an attempt to maximize the performance of scientific and engineering codes. Using three case studies, a lattice-Boltzmann method, a non-negative least squares inversion, and a finite-difference fluid flow method, it is shown that

  18. Electrochemical performance of mixed valence Na3V2O2x(PO4)2F3-2x/C as cathode for sodium-ion batteries

    NASA Astrophysics Data System (ADS)

    Serras, Paula; Palomares, Verónica; Goñi, Aintzane; Kubiak, Pierre; Rojo, Teófilo

    2013-11-01

    A composite made of a mixed-valence sodium-vanadium fluorophosphate and 6.4% wt. carbon, Na3V2O2x(PO4)2F3-2x/C (0 < x < 1), has been prepared. Structural and magnetic characterization confirmed the +3/+4 oxidation state of vanadium in the phase. Morphological and texture analyses showed that carbon forms a network surrounding the particles, leading to a mesoporous composite with a high specific area of 67 m2 g-1. Electrochemical characterization conducted in Swagelok cells by cyclic voltammetry and galvanostatic cycling indicated that sodium extraction/insertion proceeds through a complex mechanism in two voltage pseudo-plateaux at 3.6 and 4.1 V vs. Na/Na+. Rate capability of the material ranges from specific capacities of 100 mAh g-1 at C/20 to 75 mAh g-1 at 5C. Cycling stability at 1C showed coulombic efficiency higher than 99% and capacity retention of 95% after 200 cycles.

  19. Consensus of heterogeneous multi-agent systems based on sampled data with a small sampling delay

    NASA Astrophysics Data System (ADS)

    Wang, Na; Wu, Zhi-Hai; Peng, Li

    2014-10-01

    In this paper, consensus problems of heterogeneous multi-agent systems based on sampled data with a small sampling delay are considered. First, a consensus protocol based on sampled data with a small sampling delay for heterogeneous multi-agent systems is proposed. Then, the algebra graph theory, the matrix method, the stability theory of linear systems, and some other techniques are employed to derive the necessary and sufficient conditions guaranteeing heterogeneous multi-agent systems to asymptotically achieve the stationary consensus. Finally, simulations are performed to demonstrate the correctness of the theoretical results.

  20. Advancing Software Architecture Modeling for Large Scale Heterogeneous Systems

    SciTech Connect

    Gorton, Ian; Liu, Yan

    2010-11-07

    In this paper we describe how incorporating technology-specific modeling at the architecture level can help reduce risks and produce better designs for large, heterogeneous software applications. We draw an analogy with established modeling approaches in scientific domains, using groundwater modeling as an example, to help illustrate gaps in current software architecture modeling approaches. We then describe the advances in modeling, analysis and tooling that are required to bring sophisticated modeling and development methods within reach of software architects.

  1. Optimization of large-scale heterogeneous system-of-systems models.

    SciTech Connect

    Parekh, Ojas; Watson, Jean-Paul; Phillips, Cynthia Ann; Siirola, John; Swiler, Laura Painton; Hough, Patricia Diane; Lee, Herbert K. H.; Hart, William Eugene; Gray, Genetha Anne; Woodruff, David L.

    2012-01-01

    Decision makers increasingly rely on large-scale computational models to simulate and analyze complex man-made systems. For example, computational models of national infrastructures are being used to inform government policy, assess economic and national security risks, evaluate infrastructure interdependencies, and plan for the growth and evolution of infrastructure capabilities. A major challenge for decision makers is the analysis of national-scale models that are composed of interacting systems: effective integration of system models is difficult, there are many parameters to analyze in these systems, and fundamental modeling uncertainties complicate analysis. This project is developing optimization methods to effectively represent and analyze large-scale heterogeneous system of systems (HSoS) models, which have emerged as a promising approach for describing such complex man-made systems. These optimization methods enable decision makers to predict future system behavior, manage system risk, assess tradeoffs between system criteria, and identify critical modeling uncertainties.

  2. Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies

    PubMed Central

    Slenkamp, Karla M.; Lynch, Michael S.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira

    2016-01-01

    Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5RuIIINCFeII(CN)5]− (FeRu) dissolved in D2O or formamide and [(NC)5FeIICNPtIV(NH3)4NCFeII(CN)5]4− (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as models for understanding the role high frequency vibrational modes play in metal-to-metal charge transfers over a bridging ligand. However, there is currently little information about vibrational relaxation and dephasing dynamics of the anharmonically coupled νCN modes in the electronic ground state of these complexes. IR pump-probe experiments reveal that the vibrational lifetimes of the νCN modes are ∼2 times faster when FeRu is dissolved in D2O versus formamide. They also reveal that the vibrational lifetimes of the νCN modes of FePtFe in D2O are almost four times as long as for FeRu in D2O. Combined with mode-specific relaxation dynamics measured from the 2D IR experiments, the IR pump-probe experiments also reveal that intramolecular vibrational relaxation is occurring in all three systems on ∼1 ps timescale. Center line slope dynamics, which have been shown to be a measure of the frequency-frequency correlation function, reveal that the radial, axial, and trans νCN modes exhibit a ∼3 ps timescale for frequency fluctuations. This timescale is attributed to the forming and breaking of hydrogen bonds between each mode and the solvent. The results presented here along with our previous work on FeRu and FePtFe reveal a picture of coupled anharmonic νCN modes where the spectral diffusion and vibrational relaxation dynamics depend on the spatial localization of the mode on the molecular complex and its specific interaction with the solvent. PMID:27158634

  3. Heterogeneity of European DRG systems and potentials for a common EuroDRG system

    PubMed Central

    Geissler, Alexander; Quentin, Wilm; Busse, Reinhard

    2015-01-01

    Diagnosis-Related Group (DRG) systems across Europe are very heterogeneous, in particular because of different classification variables and algorithms as well as costing methodologies. But, given the challenge of increasing patient mobility within Europe, health systems are forced to incorporate a common patient classification language in order to compare and identify similar patients e.g. for reimbursement purposes. Beside the national adoption of DRGs for a wide range of purposes (measuring hospital activity vs. paying hospitals), a common DRG system can serve as an international communication basis among health administrators and can reduce the national development efforts as it is demonstrated by the NordDRG consortium. PMID:25905484

  4. B3LYP Study on Reduction Mechanisms from O2 to H2O at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome c Oxidases

    PubMed Central

    Yoshioka, Yasunori; Mitani, Masaki

    2010-01-01

    Reduction mechanisms of oxygen molecule to water molecules in the fully reduced (FR) and mixed-valence (MV) bovine cytochrome c oxidases (CcO) have been systematically examined based on the B3LYP calculations. The catalytic cycle using four electrons and four protons has been also shown consistently. The MV CcO catalyses reduction to produce one water molecule, while the FR CcO catalyses to produce two water molecules. One water molecule is added into vacant space between His240 and His290 in the catalytic site. This water molecule constructs the network of hydrogen bonds of Tyr244, farnesyl ethyl, and Thr316 that is a terminal residue of the K-pathway. It plays crucial roles for the proton transfer to the dioxygen to produce the water molecules in both MV and FR CcOs. Tyr244 functions as a relay of the proton transfer from the K-pathway to the added water molecule, not as donors of a proton and an electron to the dioxygen. The reduction mechanisms of MV and FR CcOs are strictly distinguished. In the FR CcO, the Cu atom at the CuB site maintains the reduced state Cu(I) during the process of formation of first water molecule and plays an electron storage. At the final stage of formation of first water molecule, the Cu(I) atom releases an electron to Fe-O. During the process of formation of second water molecule, the Cu atom maintains the oxidized state Cu(II). In contrast with experimental proposals, the K-pathway functions for formation of first water molecule, while the D-pathway functions for second water molecule. The intermediates, PM, PR, F, and O, obtained in this work are compared with those proposed experimentally. PMID:20396396

  5. Physics Characterization of a Heterogeneous Sodium Fast Reactor Transmutation System

    SciTech Connect

    Samuel E. Bays

    2007-09-01

    The threshold-fission (fertile) nature of Am-241 is used to destroy this minor actinide by capitalizing upon neutron capture instead of fission within a sodium fast reactor. This neutron-capture and its subsequent decay chain leads to the breeding of even mass number plutonium isotopes. A slightly moderated target design is proposed for breeding plutonium in an axial blanket located above the active “fast reactor” driver fuel region. A parametric study on the core height and fuel pin diameter-to-pitch ratio is used to explore the reactor and fuel cycle aspects of this design. This study resulted in both a non-flattened and a pancake core geometry. Both of these designs demonstrated a high capacity for removing americium from the fuel cycle. A reactivity coefficient analysis revealed that this heterogeneous design will have comparable safety aspects to a homogeneous reactor of the same size.

  6. MIRage: integration of heterogeneous distributed image database systems by object request broker

    NASA Astrophysics Data System (ADS)

    Kim, Il K.; Lee, Chang H.

    1997-05-01

    This paper describes an innovative framework for a scalable, secure, transparent and distributed medical image-database system which functions in a heterogeneous computer environment using CORBA and DCOM. The framework is designed for implementing telemedicine applications with maximal resource reusability and load balancing. This will enable an existing computer system to be adapted easily to the new system with minimal effort and cost. We have developed a heterogeneous distributed image-database system called MIRage, composed of three subsystems and ORB, based on the CORBA specification as underlying middleware. The ORB, which is a distributed demon structure, enables a cluster of heterogeneous computers to be seen as a single MIRage system, regardless of location and operating system.

  7. Computer Interfaces for User Access to Heterogeneous Information-Retrieval Systems.

    ERIC Educational Resources Information Center

    Marcus, Richard S.; Reintjes, J. Francis

    A translating-computer-interface approach to providing a common, or virtual-system, mode of access to a network of heterogeneous online bibliographic retrieval systems has been investigated. Enhanced access to such systems by end users has been demonstrated through test usage of an experimental interface. A table-driven, rule-based message…

  8. Controllability of heterogeneous multi-agent systems under directed and weighted topology

    NASA Astrophysics Data System (ADS)

    Guan, Yongqiang; Ji, Zhijian; Zhang, Lin; Wang, Long

    2016-05-01

    This paper considers the controllability problem for both continuous- and discrete-time linear heterogeneous multi-agent systems with directed and weighted communication topology. First, two kinds of neighbour-based control protocols based on the distributed protocol of first-order and second-order multi-agent systems are proposed, under which it is shown that a heterogeneous multi-agent system is controllable if the underlying communication topology is controllable. Then, under special leader selection, the result shows that the controllability of a heterogeneous multi-agent system is solely decided by its communication topology graph. Furthermore, some necessary and/or sufficient conditions are derived for controllability of communication topology from algebraic and graphical perspectives. Finally, simulation examples are presented to demonstrate the effectiveness of the theoretical results.

  9. Novel mixed-valence Cu compounds formed by Cu(II) dimers with double oximato bridges: in situ formation of anionic layer [Cu2(SCN)3]n(n-).

    PubMed

    Dhal, Piu; Nandy, Madhusudan; Sadhukhan, Dipali; Zangrando, Ennio; Pilet, Guillaume; Gómez-García, Carlos J; Mitra, Samiran

    2013-10-28

    Two new N3O donor ketoxime Schiff bases (HL(1) and HL(2)) have been synthesized by condensing N,N-dimethylethylenediamine with diacetylmonoxime and benzilmonoxime, respectively in a 1:1 ratio. Reaction of Cu(ClO4)2·6H2O with HL(1) resulted in a discrete oximato-bridged dinuclear Cu(II) complex [Cu2(L(1))2(H2O)2](ClO4)2 (1). The same reaction in presence of NaSCN affords the complex {[Cu(II)2(L(1))2][Cu(I)4(μ(1,3)-SCN)4(μ(1,1,3)-SCN)2]}n (2), where partial Cu(II)→Cu(I) reduction is observed. In 2, arrays of [Cu(II)2(L(1))2](2+) cationic units are inserted in between 2D {[Cu(I)4(SCN)6](2-)}n layers and connected via μ(1,1,3)-SCN(-) links, thus forming a 3D network. On the other hand, reaction of Cu(CH3COO)2 and HL(2) in the presence of NaSCN gave rise to a mixed-valence pentanuclear cluster {[Cu(II)2(L(2))2(NCS)]2[Cu(I)(SCN)(μ(1,1)-SCN)(μ(1,3)-SCN)]} (3) where Cu(II) is also partly reduced to Cu(I). In compound 3, two cationic [Cu(II)2(L(2))2(NCS)](+) units are bridged by the anionic [Cu(I)(SCN)3](2-) unit through long Cu-SCN linkages. The ligands and the complexes have been characterized by elemental analysis, UV/Vis and IR spectroscopy. The complexes are further characterized by single crystal X-ray diffraction and variable temperature magnetic (VTM) studies. Finally a complete magneto-structural correlation has been established between compounds 1-3 and all the characterized Cu dimers with a double NO bridge. PMID:23979721

  10. Managing Heterogeneous Information Systems through Discovery and Retrieval of Generic Concepts.

    ERIC Educational Resources Information Center

    Srinivasan, Uma; Ngu, Anne H. H.; Gedeon, Tom

    2000-01-01

    Introduces a conceptual integration approach to heterogeneous databases or information systems that exploits the similarity in metalevel information and performs metadata mining on database objects to discover a set of concepts that serve as a domain abstraction and provide a conceptual layer above existing legacy systems. Presents results of…

  11. HARNESS: Heterogeneous Adaptable Reconfigurable Networked Systems. Final Progress Report

    SciTech Connect

    Fagg, G. E.

    2004-01-20

    HARNESS was proposed as a system that combined the best of emerging technologies found in current distributed computing research and commercial products into a very flexible, dynamically adaptable framework that could be used by applications to allow them to evolve and better handle their execution environment. The HARNESS system was designed using the considerable experience from previous projects such as PVM, MPI, IceT and Cumulvs. As such, the system was designed to avoid any of the common problems found with using these current systems, such as no single point of failure, ability to survive machine, node and software failures. Additional features included improved intercomponent connectivity, with full support for dynamic down loading of addition components at run-time thus reducing the stress on application developers to build in all the libraries they need in advance.

  12. Decomposing the dynamics of heterogeneous delayed networks with applications to connected vehicle systems

    NASA Astrophysics Data System (ADS)

    Szalai, Róbert; Orosz, Gábor

    2013-10-01

    Delay-coupled networks are investigated with nonidentical delay times and the effects of such heterogeneity on the emergent dynamics of complex systems are characterized. A simple decomposition method is presented that decouples the dynamics of the network into node-size modal equations in the vicinity of equilibria. The resulting independent components contain distributed delays that map the spatiotemporal complexity of the system to the time domain. We demonstrate that this approach can be used to reveal physical phenomena in heterogenous vehicular traffic when vehicles are linked via vehicle-to-vehicle communication.

  13. Group consensus control for heterogeneous multi-agent systems with fixed and switching topologies

    NASA Astrophysics Data System (ADS)

    Wen, Guoguang; Huang, Jun; Wang, Chunyan; Chen, Zhi; Peng, Zhaoxia

    2016-02-01

    In this paper, the group consensus problems of heterogeneous multi-agent systems with fixed and switching topologies are investigated. First, a class of distributed group consensus protocol is proposed for achieving the group consensus of heterogeneous multi-agent systems by using the neighbours' information. Then, some corresponding sufficient conditions are obtained to guarantee the achievement of group consensus. Rigorous proofs are given by using graph theory, matrix theory and Lyapunov theory. Finally, numerical simulations are also given to verify the theoretical analysis.

  14. Fractured well responses in heterogeneous systems - application to Devonian shale and Austin Chalk Reservoirs

    SciTech Connect

    Yeh, N.S.; Davison, M.J.; Raghavan, R.

    1986-06-01

    This paper presents new methods to analyze fractured well responses in heterogeneous reservoirs The authors consider wells producing formations that are naturally fractured and use the idealizations proposed by Warren and Root (pseudosteady-state flow in the matrix-system) and by deSwaan-O (unsteady-state flow in the matrix-system) to model the naturally fractured reservoir. Pressure responses are correlated in a manner suitable for direct application of field data. Methods to determine fracture half-length are presented. Two field applications are discussed. The consequences of neglecting the heterogeneous character of the porous medium are also discussed.

  15. Single-molecule Spectroscopy: Exploring Heterogeneity in Chemical and Biological Systems.

    PubMed

    Ghosh, Shirsendu; Bhattacharyya, Kankan

    2016-04-01

    Many chemical and biological systems are heterogeneous in the molecular length scale (∼ 1 nm). Heterogeneity in many chemical systems and organized assemblies may be monitored using single-molecule spectroscopy (SMS). In SMS, the size of the focal spot (i.e., the smallest region to be probed) is nearly half of the excitation wavelength (λ/2, i.e., 200-375 nm) for visible light (400-750 nm). We discuss how one can get spatial resolutions better than 200 nm using molecules as nanometric probes. We show that polymer hydrogels, lipid vesicles, room temperature ionic liquids (RTILs), and binary liquid mixtures exhibit such heterogeneity. Another important observation is solute-dependent friction in RTILs. In an RTIL, diffusion of an ionic solute is slower than that of a neutral solute. PMID:26814020

  16. Database interfaces on NASA's heterogeneous distributed database system

    NASA Technical Reports Server (NTRS)

    Huang, Shou-Hsuan Stephen

    1989-01-01

    The syntax and semantics of all commands used in the template are described. Template builders should consult this document for proper commands in the template. Previous documents (Semiannual reports) described other aspects of this project. Appendix 1 contains all substituting commands used in the system. Appendix 2 includes all repeating commands. Appendix 3 is a collection of DEFINE templates from eight different DBMS's.

  17. Titanium Isotopes in CAIs -- Heterogeneities in the Early Solar System

    NASA Astrophysics Data System (ADS)

    Leya, I.; Schönbächler, M.; Halliday, A. N.

    2009-03-01

    We present Ti isotope data for CAIs from Allende and Efremovka. The new data demonstrate that n-rich isotopes, e.g., 50Ti, 62Ni, and 96Zr, are correlated in CAIs and that the n-rich addition was heteogeneously distributed in the early solar system.

  18. Dense, Viscous Brine Behavior in Heterogeneous Porous Medium Systems

    PubMed Central

    Wright, D. Johnson; Pedit, J.A.; Gasda, S.E.; Farthing, M.W.; Murphy, L.L.; Knight, S.R.; Brubaker, G.R.

    2010-01-01

    The behavior of dense, viscous calcium bromide brine solutions used to remediate systems contaminated with dense nonaqueous phase liquids (DNAPLs) is considered in laboratory and field porous medium systems. The density and viscosity of brine solutions are experimentally investigated and functional forms fit over a wide range of mass fractions. A density of 1.7 times, and a corresponding viscosity of 6.3 times, that of water is obtained at a calcium bromide mass fraction of 0.53. A three-dimensional laboratory cell is used to investigate the establishment, persistence, and rate of removal of a stratified dense brine layer in a controlled system. Results from a field-scale experiment performed at the Dover National Test Site are used to investigate the ability to establish and maintain a dense brine layer as a component of a DNAPL recovery strategy, and to recover the brine at sufficiently high mass fractions to support the economical reuse of the brine. The results of both laboratory and field experiments show that a dense brine layer can be established, maintained, and recovered to a significant extent. Regions of unstable density profiles are shown to develop and persist in the field-scale experiment, which we attribute to regions of low hydraulic conductivity. The saturated-unsaturated, variable-density ground-water flow simulation code SUTRA is modified to describe the system of interest, and used to compare simulations to experimental observations and to investigate certain unobserved aspects of these complex systems. The model results show that the standard model formulation is not appropriate for capturing the behavior of sharp density gradients observed during the dense brine experiments. PMID:20444520

  19. Database interfaces on NASA's heterogeneous distributed database system

    NASA Technical Reports Server (NTRS)

    Huang, Shou-Hsuan Stephen

    1987-01-01

    The purpose of Distributed Access View Integrated Database (DAVID) interface module (Module 9: Resident Primitive Processing Package) is to provide data transfer between local DAVID systems and resident Data Base Management Systems (DBMSs). The result of current research is summarized. A detailed description of the interface module is provided. Several Pascal templates were constructed. The Resident Processor program was also developed. Even though it is designed for the Pascal templates, it can be modified for templates in other languages, such as C, without much difficulty. The Resident Processor itself can be written in any programming language. Since Module 5 routines are not ready yet, there is no way to test the interface module. However, simulation shows that the data base access programs produced by the Resident Processor do work according to the specifications.

  20. Control of a heterogeneous two-server exponential queueing system

    NASA Technical Reports Server (NTRS)

    Larsen, R. L.; Agrawala, A. K.

    1983-01-01

    A dynamic control policy known as 'threshold queueing' is defined for scheduling customers from a Poisson source on a set of two exponential servers with dissimilar service rates. The slower server is invoked in response to instantaneous system loading as measured by the length of the queue of waiting customers. In a threshold queueing policy, a specific queue length is identified as a 'threshold,' beyond which the slower server is invoked. The slower server remains busy until it completes service on a customer and the queue length is less than its invocation threshold. Markov chain analysis is employed to analyze the performance of the threshold queueing policy and to develop optimality criteria. It is shown that probabilistic control is suboptimal to minimize the mean number of customers in the system. An approximation to the optimum policy is analyzed which is computationally simple and suffices for most operational applications.

  1. System level traffic shaping in disk servers with heterogeneous protocols

    NASA Astrophysics Data System (ADS)

    Cano, Eric; Kruse, Daniele Francesco

    2014-06-01

    Disk access and tape migrations compete for network bandwidth in CASTORs disk servers, over various protocols: RFIO, Xroot, root and GridFTP. As there are a limited number of tape drives, it is important to keep them busy all the time, at their nominal speed. With potentially 100s of user read streams per server, the bandwidth for the tape migrations has to be guaranteed to a controlled level, and not the fair share the system gives by default. Xroot provides a prioritization mechanism, but using it implies moving exclusively to the Xroot protocol, which is not possible in short to mid-term time frame, as users are equally using all protocols. The greatest commonality of all those protocols is not more than the usage of TCP/IP. We investigated the Linux kernel traffic shaper to control TCP/ IP bandwidth. The performance and limitations of the traffic shaper have been understood in test environment, and satisfactory working point has been found for production. Notably, TCP offload engines' negative impact on traffic shaping, and the limitations of the length of the traffic shaping rules were discovered and measured. A suitable working point has been found and the traffic shaping is now successfully deployed in the CASTOR production systems at CERN. This system level approach could be transposed easily to other environments.

  2. Superconducting transition temperature in heterogeneous ferromagnet-superconductor systems

    NASA Astrophysics Data System (ADS)

    Pokrovsky, Valery L.; Wei, Hongduo

    2004-03-01

    We study the superconducting phase transition in two systems: ferromagnet-superconductor bilayer (FSB) and a thin superconducting film with a periodic array of magnetic dots (SFMD) upon it. We show that this transition is of the first order in FSB and of the second order in SFMD. The shift of the transition temperature ΔTc due to the presence of a ferromagnetic layer may be positive or negative in the FSB and is always negative in the SFMD. The dependence of ΔTc on geometrical factors and external magnetic field is found. Theory is extended to multilayers.

  3. Energy-aware Thread and Data Management in Heterogeneous Multi-core, Multi-memory Systems

    SciTech Connect

    Su, Chun-Yi

    2014-12-16

    By 2004, microprocessor design focused on multicore scaling—increasing the number of cores per die in each generation—as the primary strategy for improving performance. These multicore processors typically equip multiple memory subsystems to improve data throughput. In addition, these systems employ heterogeneous processors such as GPUs and heterogeneous memories like non-volatile memory to improve performance, capacity, and energy efficiency. With the increasing volume of hardware resources and system complexity caused by heterogeneity, future systems will require intelligent ways to manage hardware resources. Early research to improve performance and energy efficiency on heterogeneous, multi-core, multi-memory systems focused on tuning a single primitive or at best a few primitives in the systems. The key limitation of past efforts is their lack of a holistic approach to resource management that balances the tradeoff between performance and energy consumption. In addition, the shift from simple, homogeneous systems to these heterogeneous, multicore, multi-memory systems requires in-depth understanding of efficient resource management for scalable execution, including new models that capture the interchange between performance and energy, smarter resource management strategies, and novel low-level performance/energy tuning primitives and runtime systems. Tuning an application to control available resources efficiently has become a daunting challenge; managing resources in automation is still a dark art since the tradeoffs among programming, energy, and performance remain insufficiently understood. In this dissertation, I have developed theories, models, and resource management techniques to enable energy-efficient execution of parallel applications through thread and data management in these heterogeneous multi-core, multi-memory systems. I study the effect of dynamic concurrent throttling on the performance and energy of multi-core, non-uniform memory access

  4. Single crystal X-ray diffraction study of a mixed-valence gold compound, Cs{sub 2}Au{sup I}Au{sup III}Cl{sub 6} under high pressures up to 18 GPa: Pressure-induced phase transition coupled with gold valence transition

    SciTech Connect

    Matsushita, Nobuyuki Ahsbahs, Hans; Hafner, Stefan S.; Kojima, Norimichi

    2007-04-15

    We performed the single-crystal X-ray diffraction study of a perovskite-type gold mixed-valence compound, Cs{sub 2}Au{sup I}Au{sup III}Cl{sub 6}, under high pressures up to 18 GPa by using a diamond-anvil-cell with helium gas as an ideal hydrostatic pressure-transmitting medium. The lattice parameters and the variable atomic positional parameters were obtained with reasonable accuracy at various pressures. A structural phase transition at ca. 12.5 GPa from I4/mmm to Pm3m was found. The lattice parameters a {sub 0} and c {sub 0}, denoted in the tetragonal cell setting, result in the relationship 2{sup 1/2} a {sub 0}=c {sub 0}, and the superstructure reflections h k l (l is odd), caused by the shift of the Cl ions from the midpoint of the Au ions, disappeared at pressures above the phase transition. Both elongated [Au{sup III}Cl{sub 6}] and compressed [Au{sup I}Cl{sub 6}] octahedra in the low-pressure phase smoothly approach regular octahedra with increasing pressure. Above the structural phase transition at 12.5 GPa, all the [AuCl{sub 6}] octahedra are crystallographically equivalent, which shows that the tetragonal-to-cubic phase transition accompanies the valence transition from the Au{sup I}/Au{sup III} mixed-valence state to the Au{sup II} single-valence state. - Graphical abstract: Single-crystal X-ray diffraction study under high pressures up to 18 GPa by using a diamond-anvil-cell with helium gas as an ideal hydrostatic pressure medium has revealed that a perovskite-type gold mixed-valence compound, Cs{sub 2}Au{sup I}Au{sup III}Cl{sub 6}, exhibits the structural phase transition from tetragonal to cubic at 12.5 GPa accompanying gold valence transition.

  5. Hot zones evolution and dynamics in heterogeneous catalytic systems

    NASA Astrophysics Data System (ADS)

    Luss, D.; Marwaha, B.

    2002-03-01

    Stationary and complex moving hot regions formed for temperatures close to the extinction temperature of uniformly ignited states of several catalytic systems, such as thin rings and hollow cylinders, a thin radial flow reactor (RFR) and a shallow packed bed. IR imaging revealed that the hot and cold regions (temperature difference of the order of 100 °C) were separated by a sharp (about 3 mm wide) temperature front. The transition from the branch of uniformly ignited to the states with a hot region was usually supercritical. In some experiments a disjoint branch of states with hot regions existed and two qualitatively different states with hot zones existed under the same operating conditions. A very intricate periodic motion of a hot zone was observed in a shallow packed bed reactor. For example, Fig. 16 shows a hot zone which splits and later coalesces several times during the long (14 h) period. Hot pulse motions were observed on a single catalytic pellet. These were caused by global coupling between the surface reaction rate and the ambient reactant concentration and the inherent nonuniformity of the catalytic activity. It is not yet clear what rate processes generate the transversal hot zones in uniform packed bed reactors.

  6. On possible Mn-53 heterogeneity in the early solar system

    NASA Technical Reports Server (NTRS)

    Lavrukhina, A. K.; Ustinova, G. K.

    1993-01-01

    The effects of influence of shock wave propagation on the energy spectrum of accelerated particles that lead to different production rates of radionuclides, in particular, Mn-53, on small scales in the early solar system are shown. Search for evidence for extinct Mn-53 has stimulated investigations of Cr isotope anomalies in meteorites. The linear correlation between the magnitude of the Cr-53* excesses and the Mn/Cr ratio that unambiguously proves the in situ decay of Mn-53 was detected, really, in different mineral phases of some carbonaceous and enstatite chondrites, primitive achondrites, pallasites and iron meteorites. However, the data on the Cr-53* excess rarely defines a single linear array on a Mn-53-Cr-52 evolution diagram even for meteorites of the same chemical group. A clear isochron with Mn-53/Mn-55 = 4.4 plus or minus 1.0 x 10(exp -5) (in range of approximately 2.4 to approximately 9 x 10(exp -5)) is observed for CAI of the Allende C3-chondrite while the data for the Murchison C2- and Orgueil C1-chondrites fall much lower corresponding rather to Mn-53/Mn-55 less than 2 x 10(exp -5). In the case of iron meteorites it ranges from less than 5 x 10(exp -8) to less than 5 x 10(exp -5).

  7. Heterogeneous aquifer system modelisation under semi-arid climate

    NASA Astrophysics Data System (ADS)

    Drias, Tarek; Toubal, Ahmed Cherif

    2010-05-01

    The studied zone is a part of the Mellegne's (North-East of Algeria) under pound, this zone is characterised by its semi-arid climate. The water bearing system is formed by the plio-quaternairy alluviums resting on a marley substratuim of age Eocene. The geostatiscitcs approach of the hydrodynamics parameters (Hydrolic load, transmisivity) allowed the study of their spatial distrubution (casting) by the method of Krigeage by blocks and the identification of zones with water-bearing potentialities. In this respect, the zone of Ain Chabro which, is situated in the South of the plain shows the best values of the transmisivity...... The use of a bidimensinnel model in the differences ended in the permanent regime allowed us to establish the global balence sheet (overall assessment) of the tablecloth and to refine the transmisivity field. These would vary more exactley between 10-4 to 10-2 m²/s. The method associating the probability appraoch of Krigeage to that determining the model has facilited the wedging of the model and clarified the inflitration value. Keys words: hydrodynamics, geostatiscitcs, Modeling, Chabro, Tébessa.

  8. Investigation of detonation velocity in heterogeneous explosive system using the reactive Burgers' analog

    NASA Astrophysics Data System (ADS)

    Di Labbio, G.; Kiyanda, C. B.; Mi, X.; Higgins, A. J.; Nikiforakis, N.; Ng, H. D.

    2016-06-01

    In this study, the applicability of the Chapman-Jouguet (CJ) criterion is tested numerically for heterogeneous explosive media using a simple detonation analog. The analog system consists of a reactive Burgers' equation coupled with an Arrhenius type reaction wave, and the heterogeneity of the explosive media is mimicked using a discrete energy source approach. The governing equation is solved using a second order, finite-volume approach and the average propagation velocity of the discrete detonation is determined by tracking the leading shock front. Consistent with previous studies, the averaged velocity of the leading shock front from the unsteady numerical simulations is also found to be in good agreement with the velocity of a CJ detonation in a uniform medium wherein the energy source is spatially homogenized. These simulations have thus implications for whether the CJ criterion is valid to predict the detonation velocity in heterogeneous explosive media.

  9. Multifunctional optical system-on-a-chip for heterogeneous fiber optic sensor networks

    NASA Astrophysics Data System (ADS)

    Yu, Miao; Pang, Cheng; Gupta, Ashwani

    2015-08-01

    In this article, we review our recent progress on the development of a multifunctional optical system-on-a-chip platform, which can be used for achieving heterogeneous wireless fiber optical sensor networks. A multifunctional optical sensor platform based on the micro-electromechanical systems (MEMS) technology is developed. The key component of the multifunctional optical sensor platform is a MEMS based tunable Fabry-Pérot (FP) filter, which can be used as a phase modulator or a wavelength tuning device in a multifunctional optical sensing system. Mechanics model of the FP filter and optics model of the multifunctional optical sensing system are developed to facilitate the design of the filter. The MEMS FP filter is implemented in a multifunctional optical sensing system including both Fabry-Perot interferometer based sensors and Fiber Bragg grating sensors. The experimental results indicate that this large dynamic range tunable filter can enable high performance heterogeneous optical sensing for many applications.

  10. A Java-based teleradiology system to provide services over a heterogeneous network.

    PubMed

    Elkateeb, A; Richardson, P; Kawaja, A; Rahme, P

    2001-01-01

    This paper describes a teleradiology system developed to provide services over a heterogeneous networks environment. The system can transfer radiology images and provide real-time consultations and diagnostics over the telephone, Integrated Service Digital Network (ISDN), as well as a generic hospital network. The network incorporates Ethernet Local Area Network (LAN), ATM switches, and an IP router. The Java Language is used in developing this system. This teleradiology system is flexible, effective, and provides for high performance for end users. The system has been tested over all above networks and the results have shown that the system is robust and efficient. PMID:11564359

  11. Analysis of phosphorescence in heterogeneous systems using distributions of quencher concentration.

    PubMed Central

    Golub, A S; Popel, A S; Zheng, L; Pittman, R N

    1997-01-01

    A continuous distribution approach, instead of the traditional mono- and multiexponential analysis, for determining quencher concentration in a heterogeneous system has been developed. A mathematical model of phosphorescence decay inside a volume with homogeneous concentration of phosphor and heterogeneous concentration of quencher was formulated to obtain pulse-response fitting functions for four different distributions of quencher concentration: rectangular, normal (Gaussian), gamma, and multimodal. The analysis was applied to parameter estimates of a heterogeneous distribution of oxygen tension (PO2) within a volume. Simulated phosphorescence decay data were randomly generated for different distributions and heterogeneity of PO2 inside the excitation/emission volume, consisting of 200 domains, and then fit with equations developed for the four models. Analysis using a monoexponential fit yielded a systematic error (underestimate) in mean PO2 that increased with the degree of heterogeneity. The fitting procedures based on the continuous distribution approach returned more accurate values for parameters of the generated PO2 distribution than did the monoexponential fit. The parameters of the fit (M = mean; sigma = standard deviation) were investigated as a function of signal-to-noise ratio (SNR = maximum signal amplitude/peak-to-peak noise). The best-fit parameter values were stable when SNR > or = 20. All four fitting models returned accurate values of M and sigma for different PO2 distributions. The ability of our procedures to resolve two different heterogeneous compartments was also demonstrated using a bimodal fitting model. An approximate scheme was formulated to allow calculation of the first moments of a spatial distribution of quencher without specifying the distribution. In addition, a procedure for the recovery of a histogram, representing the quencher concentration distribution, was developed and successfully tested. PMID:9199808

  12. Effects of three-dimensional geometric field focusing on concentration polarization in a heterogeneous permselective system

    NASA Astrophysics Data System (ADS)

    Green, Yoav; Yossifon, Gilad

    2014-01-01

    The current study extends previous two-dimensional (2D) analysis of concentration polarization to account for three-dimensional effects in realistic heterogeneous ion-permselective systems, e.g., microchamber-nanoslot devices. An analytical solution of the electrodiffusive problem, decoupled from electroconvection along with the local electroneutrality approximation, was obtained using the separation of variables technique. It is able to account for the previously neglected effects of microchamber and nanoslot heights on concentration polarization in terms of concentration profiles, limiting current, and current-voltage curves. The resultant heterogeneity in the third dimension adds to that already existing in the 2D in plane problem to further increase geometric field-focusing effects. As a result the currents no longer scale linearly with the nanoslot area, but rather depend on its shape and relative size compared to that of the nonconducting region (i.e., level of heterogeneity). This is turn leads to pronounced current density intensification with increased system heterogeneity found to be in qualitative agreement with previously reported experiments in which both microchamber and nanoslot geometries were varied.

  13. Consensus of heterogeneous multi-agent systems with switching jointly-connected interconnection

    NASA Astrophysics Data System (ADS)

    Mo, Lipo; Niu, Yuguang; Pan, Tingting

    2015-06-01

    In this paper, the consensus problem of heterogeneous multi-agent systems with switching jointly-connected interconnection and a leader is considered. Firstly, by a model transformation, the original closed-loop system is turned into an equivalent system. And then, by applying the matrix theory and Lyapunov directed method, the convergence of the multi-agent systems is analyzed, a sufficient condition for consensus of systems is derived when the communication topologies are jointly-connected. Finally, simulation results are provided to demonstrate the effectiveness of presented results.

  14. Time Utility Functions for Modeling and Evaluating Resource Allocations in a Heterogeneous Computing System

    SciTech Connect

    Briceno, Luis Diego; Khemka, Bhavesh; Siegel, Howard Jay; Maciejewski, Anthony A; Groer, Christopher S; Koenig, Gregory A; Okonski, Gene D; Poole, Stephen W

    2011-01-01

    This study considers a heterogeneous computing system and corresponding workload being investigated by the Extreme Scale Systems Center (ESSC) at Oak Ridge National Laboratory (ORNL). The ESSC is part of a collaborative effort between the Department of Energy (DOE) and the Department of Defense (DoD) to deliver research, tools, software, and technologies that can be integrated, deployed, and used in both DOE and DoD environments. The heterogeneous system and workload described here are representative of a prototypical computing environment being studied as part of this collaboration. Each task can exhibit a time-varying importance or utility to the overall enterprise. In this system, an arriving task has an associated priority and precedence. The priority is used to describe the importance of a task, and precedence is used to describe how soon the task must be executed. These two metrics are combined to create a utility function curve that indicates how valuable it is for the system to complete a task at any given moment. This research focuses on using time-utility functions to generate a metric that can be used to compare the performance of different resource schedulers in a heterogeneous computing system. The contributions of this paper are: (a) a mathematical model of a heterogeneous computing system where tasks arrive dynamically and need to be assigned based on their priority, precedence, utility characteristic class, and task execution type, (b) the use of priority and precedence to generate time-utility functions that describe the value a task has at any given time, (c) the derivation of a metric based on the total utility gained from completing tasks to measure the performance of the computing environment, and (d) a comparison of the performance of resource allocation heuristics in this environment.

  15. Spatial snowdrift game in heterogeneous agent systems with co-evolutionary strategies and updating rules

    NASA Astrophysics Data System (ADS)

    Xia, Hai-Jiang; Li, Ping-Ping; Ke, Jian-Hong; Lin, Zhen-Quan

    2015-04-01

    We propose an evolutionary snowdrift game model for heterogeneous systems with two types of agents, in which the inner-directed agents adopt the memory-based updating rule while the copycat-like ones take the unconditional imitation rule; moreover, each agent can change his type to adopt another updating rule once the number he sequentially loses the game at is beyond his upper limit of tolerance. The cooperative behaviors of such heterogeneous systems are then investigated by Monte Carlo simulations. The numerical results show the equilibrium cooperation frequency and composition as functions of the cost-to-benefit ratio r are both of plateau structures with discontinuous steplike jumps, and the number of plateaux varies non-monotonically with the upper limit of tolerance νT as well as the initial composition of agents fa0. Besides, the quantities of the cooperation frequency and composition are dependent crucially on the system parameters including νT, fa0, and r. One intriguing observation is that when the upper limit of tolerance is small, the cooperation frequency will be abnormally enhanced with the increase of the cost-to-benefit ratio in the range of 0 < r < 1/4. We then probe into the relative cooperation frequencies of either type of agents, which are also of plateau structures dependent on the system parameters. Our results may be helpful to understand the cooperative behaviors of heterogenous agent systems. Project supported by the National Natural Science Foundation of China (Grant Nos. 11175131 and 10875086).

  16. Is there a connection between fragility of glass forming systems and dynamic heterogeneity/cooperativity?

    SciTech Connect

    Hong, L; Novikov, V. N.; Sokolov, Alexei P

    2011-01-01

    Although fragility of glass forming liquids is traditionally related to cooperativity in molecular motion, the connection between those parameters remains unclear. In this paper we present the estimates of cooperativity (heterogeneity) length scale obtained from the boson peak spectra. We demonstrate that agrees well with the dynamic heterogeneity length scale for the structural relaxation estimated by 4- dimensional NMR, justifying the use of . Presented analysis of large number of materials reveals no clear correlation between and fragility. However, there is a strong correlation between the cooperativity volume 3 and the activation volume measured at Tg. This observation suggests that only the volume (pressure) dependence of structural relaxation time correlates directly with the cooperativity size. However, the pure thermal (energetic) contribution to the structural relaxation, the so-called isochoric fragility, exhibits no correlation to the heterogeneity length scale , or the amount of structural units in 3. The presented results call for a revision of traditional view on the role of cooperativity/heterogeneity in structural relaxation of glass forming systems.

  17. Crystal structure of μ-cyanido-1:2κ2 N:C-dicyanido-1κC,2κC-bis­(quinolin-8-amine-1κ2 N,N′)-2-silver(I)-1-silver(II): rare occurrence of a mixed-valence AgI,II compound

    PubMed Central

    Setifi, Zouaoui; Bernès, Sylvain; Pérez, Olivier; Setifi, Fatima; Rouag, Djamil-Azzeddine

    2015-01-01

    The title dinuclear complex, [Ag2(CN)3(C9H8N2)2], may be considered as an AgII compound with the corresponding metal site coordinated by two bidentate quinolin-8-amine mol­ecules, one cyanide group and one dicyanidoargentate(I) anion, [Ag(CN)2]−. Since this latter ligand contains an AgI atom, the complex should be a class 1 or class 2 mixed-valence compound, according to the Robin–Day classification. The AgII atom is six-coordinated in a highly distorted octa­hedral geometry, while the AgI atom displays the expected linear geometry. In the crystal, the amino groups of the quinolin-8-amine ligands form N—H⋯N hydrogen bonds with the N atoms of the non-bridging cyanide ligands, forming a two-dimensional network parallel to (102). The terminal cyanide ligands are not engaged in polymeric bonds and the title compound is an authentic mol­ecular complex. The title mol­ecule is thus a rare example of a stable AgI,II complex, and the first mixed-valence AgI,II mol­ecular complex characterized by X-ray diffraction. PMID:26090154

  18. Heterogeneous delay-induced asynchrony and resonance in a small-world neuronal network system

    NASA Astrophysics Data System (ADS)

    Yu, Wen-Ting; Tang, Jun; Ma, Jun; Yang, Xianqing

    2016-06-01

    A neuronal network often involves time delay caused by the finite signal propagation time in a given biological network. This time delay is not a homogenous fluctuation in a biological system. The heterogeneous delay-induced asynchrony and resonance in a noisy small-world neuronal network system are numerically studied in this work by calculating synchronization measure and spike interval distribution. We focus on three different delay conditions: double-values delay, triple-values delay, and Gaussian-distributed delay. Our results show the following: 1) the heterogeneity in delay results in asynchronous firing in the neuronal network, and 2) maximum synchronization could be achieved through resonance given that the delay values are integer or half-integer times of each other.

  19. Architectural design and support for knowledge sharing across heterogeneous MAST systems

    NASA Astrophysics Data System (ADS)

    Arkin, Ronald C.; Garcia-Vergara, Sergio; Lee, Sung G.

    2012-06-01

    A novel approach for the sharing of knowledge between widely heterogeneous robotic agents is presented, drawing upon Gardenfors Conceptual Spaces approach [4]. The target microrobotic platforms considered are computationally, power, sensor, and communications impoverished compared to more traditional robotics platforms due to their small size. This produces novel challenges for the system to converge on an interpretation of events within the world, in this case specifically focusing on the task of recognizing the concept of a biohazard in an indoor setting.

  20. Bulk magnetization and 1H NMR spectra of magnetically heterogeneous model systems

    SciTech Connect

    Levin, E M; Bud' ko, S L

    2011-04-28

    Bulk magnetization and ¹H static and magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of two magnetically heterogeneous model systems based on laponite (LAP) layered silicate or polystyrene (PS) with low and high proton concentration, respectively, and ferrimagnetic Fe₂O₃ nano- or micro-particles have been studied. In LAP+Fe₂O₃, a major contribution to the NMR signal broadening is due to the dipolar coupling between the magnetic moments of protons and magnetic particles. In PS+Fe₂O₃, due to the higher proton concentration in polystyrene and stronger proton–proton dipolar coupling, an additional broadening is observed, i.e. ¹H MAS NMR spectra of magnetically heterogeneous systems are sensitive to both proton–magnetic particles and proton–proton dipolar couplings. An increase of the volume magnetization by ~1 emu/cm³ affects the ¹H NMR signal width in a way that is similar to an increase of the proton concentration by ~2×10²²/cm³. ¹H MAS NMR spectra, along with bulk magnetization measurements, allow the accurate determination of the hydrogen concentration in magnetically heterogeneous systems.

  1. How to Represent 100-meter Spatial Heterogeneity in Earth System Models

    NASA Astrophysics Data System (ADS)

    Chaney, Nathaniel; Shevliakova, Elena; Malyshev, Sergey

    2016-04-01

    Terrestrial ecosystems play a pivotal role in the Earth system; they have a profound impact on the global climate, food and energy production, freshwater resources, and biodiversity. One of the most fascinating yet challenging aspects of characterizing terrestrial ecosystems is their field-scale (~100 m) spatial heterogeneity. It has been observed repeatedly that the water, energy, and biogeochemical cycles at multiple temporal and spatial scales have deep ties to an ecosystem's spatial structure. Current Earth system models largely disregard this important relationship leading to an inadequate representation of ecosystem dynamics. In this presentation, we will show how existing hyperresolution environmental datasets can be harnessed to explicitly represent field-scale spatial heterogeneity in Earth system models. For each macroscale grid cell, these environmental data are clustered according to their field-scale soil and topographic attributes to define unique sub-grid tiles or hydrologic response units (HRUs). The novel Geophysical Fluid Dynamics Laboratory (GFDL) LM3-TiHy-PPA land model is then used to simulate these HRUs and their spatial interactions via the exchange of water, energy, and nutrients along explicit topographic gradients. Using historical simulations over the contiguous United States, we will show how a robust representation of field-scale spatial heterogeneity impacts modeled ecosystem dynamics including the water, energy, and biogeochemical cycles as well as vegetation composition and distribution.

  2. Local chemical potentials and pressures in heterogeneous systems: Adsorptive, absorptive, interfaces

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2016-07-01

    Equations self-consistently describing chemical and mechanical equilibria in heterogeneous systems are derived. The equations are based on the lattice gas model using discrete distributions of molecules in space (on a scale comparable to molecular size) and continuum distributions of molecules (at short distances inside the cells) during their translational and vibrational motions. It is shown that the theory provides a unified description of the equilibrium distributions of molecules in three aggregate states and at their interfaces. Potential functions of intermolecular interactions (such as Mie pair potentials) in several coordination spheres that determine the compressibility of the lattice structure are considered. For simplicity, it is assumed that differences between the sizes of mixture components are small. Expressions for the local components of the pressure tensor inside multicomponent solid phases and heterogeneous systems (adsorptive, absorptive, and interfaces) are obtained. It is established that they can be used to calculate the lattice parameters of deforming phases and the thermodynamic characteristics of interfaces, including surface tension. The tensor nature of the chemical potential in heterogeneous systems is discussed.

  3. Dynamic Arrest in Charged Colloidal Systems Exhibiting Large-Scale Structural Heterogeneities

    SciTech Connect

    Haro-Perez, C.; Callejas-Fernandez, J.; Hidalgo-Alvarez, R.; Rojas-Ochoa, L. F.; Castaneda-Priego, R.; Quesada-Perez, M.; Trappe, V.

    2009-01-09

    Suspensions of charged liposomes are found to exhibit typical features of strongly repulsive fluid systems at short length scales, while exhibiting structural heterogeneities at larger length scales that are characteristic of attractive systems. We model the static structure factor of these systems using effective pair interaction potentials composed of a long-range attraction and a shorter range repulsion. Our modeling of the static structure yields conditions for dynamically arrested states at larger volume fractions, which we find to agree with the experimentally observed dynamics.

  4. Using heterogeneous wireless sensor networks in a telemonitoring system for healthcare.

    PubMed

    Corchado, Juan M; Bajo, Javier; Tapia, Dante I; Abraham, Ajith

    2010-03-01

    Ambient intelligence has acquired great importance in recent years and requires the development of new innovative solutions. This paper presents a distributed telemonitoring system, aimed at improving healthcare and assistance to dependent people at their homes. The system implements a service-oriented architecture based platform, which allows heterogeneous wireless sensor networks to communicate in a distributed way independent of time and location restrictions. This approach provides the system with a higher ability to recover from errors and a better flexibility to change their behavior at execution time. Preliminary results are presented in this paper. PMID:19858034

  5. Zirconium isotope evidence for the heterogeneous distribution of s-process materials in the solar system

    NASA Astrophysics Data System (ADS)

    Akram, W.; Schönbächler, M.; Bisterzo, S.; Gallino, R.

    2015-09-01

    A growing number of elements show well-resolved nucleosynthetic isotope anomalies in bulk-rock samples of solar system materials. In order to establish the occurrence and extent of such isotopic heterogeneities in Zr, and to investigate the origin of the widespread heterogeneities in our solar system, new high-precision Zr isotope data are reported for a range of primitive and differentiated meteorites. The majority of the carbonaceous chondrites (CV, CM, CO, CK) display variable ε96Zr values (⩽1.4) relative to the Earth. The data indicate the heterogeneous distribution of 96Zr-rich CAIs in these meteorites, which sampled supernova (SN) material that was likely synthesized by charged-particle reactions or neutron-captures. Other carbonaceous chondrites (CI, CB, CR), ordinary chondrites and eucrites display variable, well-resolved 96Zr excesses correlated with potential, not clearly resolved variations in 91Zr relative to the bulk-Earth and enstatite chondrites. This tentative correlation is supported by nucleosynthetic models and provides evidence for variable contributions of average solar system s-process material to different regions of the solar system, with the Earth representing the most s-process enriched material. New s-process model calculations indicate that this s-process component was produced in both low and intermediate mass asymptotic giant branch (AGB) stars. The isotopic heterogeneity pattern is different to the s-process signature resolved in a previous Zr leaching experiment, which was attributed to low mass AGB stars. The bulk-rock heterogeneity requires several nucleosynthetic sources, and therefore opposes the theory of the injection of material from a single source (e.g., supernova, AGB star) and argues for a selective dust-sorting mechanism within the solar nebula. Thermal processing of labile carrier phases is considered and, if correct, necessitates the destruction and removal of non-s-process material from the innermost solar system

  6. Effects of the heterogeneous landscape on a predator-prey system

    NASA Astrophysics Data System (ADS)

    Lee, Sang-Hee

    2010-01-01

    In order to understand how a heterogeneous landscape affects a predator-prey system, a spatially explicit lattice model consisting of predators, prey, grass, and landscape was constructed. The predators and preys randomly move on the lattice space and the grass grows in its neighboring site according to its growth probability. When predators and preys meet at the same site at the same time, a number of prey, equal to the number of predators are eaten. This rule was also applied to the relationship between the prey and grass. The predator (prey) could give birth to an offspring when it ate prey (grass), with a birth probability. When a predator or prey animal was initially introduced, or newly born, its health state was set at a given high value. This health state decreased by one with every time step. When the state of an animal decreased to less than zero, the animal died and was removed from the system. The heterogeneous landscape was characterized by parameter H, which controlled the heterogeneity according to the neutral model. The simulation results showed that H positively or negatively affected a predator’s survival, while its effect on prey and grass was less pronounced. The results can be understood by the disturbance of the balance between the prey and predator densities in the areas where the animals aggregated.

  7. A parameterized model for the evolution of isotopic heterogeneities in a convecting system. [for earth mantle

    NASA Technical Reports Server (NTRS)

    Richter, F. M.; Daly, S. F.; Nataf, H.-C.

    1982-01-01

    It is experimentally shown that, although steady convective flows are efficient means to heterogeneity within a single cell, they do not produce a dispersal of heterogeneous material over scales that are large by comparison to their depth, which requires that the flow be time-dependent on a time scale comparable to the overturn time. Convection in an internally heated layer does possess this property, and numerical solutions are presently used to study the way in which it disperses a set of neutrally bouyant particles initially confined to a small space. The derived concept of effective diffusivity is applied to the isotopic evolution of the Sm-Nd and Rb-Sr systems, with spatial variations generated by horizontal variations in degree of melting 1.8 billion years ago.

  8. Cell-Specific Multifunctional Processing of Heterogeneous Cell Systems in a Single Laser Pulse Treatment

    PubMed Central

    Lukianova-Hleb, Ekaterina Y.; Mutonga, Martin B. G.; Lapotko, Dmitri O.

    2012-01-01

    Current methods of cell processing for gene and cell therapies use several separate procedures for gene transfer and cell separation or elimination, because no current technology can offer simultaneous multi-functional processing of specific cell sub-sets in highly heterogeneous cell systems. Using the cell-specific generation of plasmonic nanobubbles of different sizes around cell-targeted gold nanoshells and nanospheres, we achieved simultaneous multifunctional cell-specific processing in a rapid single 70 ps laser pulse bulk treatment of heterogeneous cell suspension. This method supported the detection of cells, delivery of external molecular cargo to one type of cells and the concomitant destruction of another type of cells without damaging other cells in suspension, and real-time guidance of the two above cellular effects. PMID:23167546

  9. Development of a Sox2 reporter system modeling cellular heterogeneity in glioma

    PubMed Central

    Stoltz, Kevin; Sinyuk, Maksim; Hale, James S.; Wu, Qiulian; Otvos, Balint; Walker, Kiera; Vasanji, Amit; Rich, Jeremy N.; Hjelmeland, Anita B.; Lathia, Justin D.

    2015-01-01

    Background Malignant gliomas are complex systems containing a number of factors that drive tumor initiation and progression, including genetic aberrations that lead to extensive cellular heterogeneity within the neoplastic compartment. Mouse models recapitulate these genetic aberrations, but readily observable heterogeneity remains challenging. Methods To interrogate cellular heterogeneity in mouse glioma models, we utilized a replication-competent avian sarcoma-leukosis virus long terminal repeat with splice acceptor/tumor virus A (RCAS-tva) system to generate spontaneous mouse gliomas that contained a Sox2-enhanced green fluorescent protein (EGFP) reporter. Glial fibrillary acidic protein-tva mice were crossed with Sox2–EGFP mice, and tumors were initiated that contained a subpopulation of Sox2–EGFP-high cells enriched for tumor-initiating cell properties such as self-renewal, multilineage differentiation potential, and perivascular localization. Results Following implantation into recipient mice, Sox2–EGFP-high cells generated tumors containing Sox2–EGFP-high and Sox2–EGFP-low cells. Kinomic analysis of Sox2–EGFP-high cells revealed activation of known glioma signaling pathways that are strongly correlated with patient survival including platelet-derived growth factor receptor beta, phosphoinositide-3 kinase, and vascular endothelial growth factor. Our functional analysis identified active feline sarcoma (Fes) signaling in Sox2–EGFP-high cells. Fes negatively correlated with glioma patient survival and was coexpressed with Sox2-positive cells in glioma xenografts and primary patient-derived tissue. Conclusions Our RCAS-tva/Sox2-EGFP model will empower closer examination of cellular heterogeneity and will be useful for identifying novel glioma pathways as well as testing preclinical treatment efficacy. PMID:25416826

  10. A feedback-trained autonomous control system for heterogeneous search and rescue applications

    NASA Astrophysics Data System (ADS)

    Straub, Jeremy

    2012-06-01

    Due to the environment in which operation occurs, earch and rescue (SAR) applications present a challenge to autonomous systems. A control technique for a heterogeneous multi-robot group is discussed. The proposed methodology is not fully autonomous; however, human operators are freed from most control tasks and allowed to focus on perception tasks while robots execute a collaborative search and identification plan. Robotic control combines a centralized dispatch and learning system (which continuously refines heuristics used for planning) with local autonomous task ordering (based on existing task priority and proximity and local conditions). This technique was tested in a SAR analogous (from a control perspective) environment.

  11. Applying the Earth System Grid Security System in a Heterogeneous Environment of Data Access Services

    NASA Astrophysics Data System (ADS)

    Kershaw, Philip; Lawrence, Bryan; Lowe, Dominic; Norton, Peter; Pascoe, Stephen

    2010-05-01

    CEDA (Centre for Environmental Data Archival) based at STFC Rutherford Appleton Laboratory is host to the BADC (British Atmospheric Data Centre) and NEODC (NERC Earth Observation Data Centre) with data holdings of over half a Petabyte. In the coming months this figure is set to increase by over one Petabyte through the BADC's role as one of three data centres to host the CMIP5 (Coupled Model Intercomparison Project Phase 5) core archive of climate model data. Quite apart from the problem of managing the storage of such large volumes there is the challenge of collating the data together from the modelling centres around the world and enabling access to these data for the user community. An infrastructure to support this is being developed under the US Earth System Grid (ESG) and related projects bringing together participating organisations together in a federation. The ESG architecture defines Gateways, the web interfaces that enable users to access data and data serving applications organised into Data Nodes. The BADC has been working in collaboration with US Earth System Grid team and other partners to develop a security system to restrict access to data. This provides single sign-on via both OpenID and PKI based means and uses role based authorisation facilitated by SAML and OpenID based interfaces for attribute retrieval. This presentation will provide an overview of the access control architecture and look at how this has been implemented for CEDA. CEDA has developed an expertise in data access and information services over several years through a number of projects to develop and enhance these capabilities. Participation in CMIP5 comes at a time when a number of other software development activities are coming to fruition. New services are in the process of being deployed alongside services making up the system for ESG. The security system must apply access control across this heterogeneous environment of different data services and technologies. One strand

  12. Mesoscale Modeling of Heterogeneous Materials Systems: From Solid Oxide Fuel Cells to Bulk Metallic Glasses

    NASA Astrophysics Data System (ADS)

    Abdeljawad, Fadi F.

    Heterogeneous materials systems hold the key to the future development of a broad range of increasingly complex technological applications. For example, multi-phase and/or multi-component materials are at the forefront research on the development of efficient energy devices, and the future generation of structural materials with optimal mechanical properties. In this dissertation, we focus on two materials systems, namely, solid oxide fuel cells (SOFCs) and bulk metallic glasses (BMGs), where we investigate, through theoretical and mesoscale computational models, the role of microstructure on the properties of these heterogeneous systems. For the solid oxide fuel cell project, a computational framework is developed to investigate the topological evolution of Ni phase in SOFC porous anodes, and the accompanying changes to a wide range of microstructural attributes that affect electrochemical performance. Additionally, with the aid of this framework, we study the reduction-oxidation instability, mechanical deformation and damage accumulation in SOFC anodes. In particular, the SOFC project is focused on the role of anode microstructure, characterized by particle size and ratio, on the microstructural stability and mechanical durability of SOFC anodes. For the bulk metallic glass project, a mesoscale model is introduced that accounts for the structural heterogeneity of monolithic BMGs and BMG composites, and captures the fundamental aspects of plastic deformation in such systems. We examine the effect of internal structure, characterized by rigid/soft short range order (SRO), on the deformation behavior of monolithic BMGs, while for BMG composites, we study the role of ductile phase microstructure, particle size, morphology and area fraction, on the mechanical properties and overall ductility of these systems.

  13. FOREWORD: Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach Heterogenous nucleation and microstructure formation—a scale- and system-bridging approach

    NASA Astrophysics Data System (ADS)

    Emmerich, H.

    2009-11-01

    Scope and aim of this volume. Nucleation and initial microstructure formation play an important role in almost all aspects of materials science [1-5]. The relevance of the prediction and control of nucleation and the subsequent microstructure formation is fully accepted across many areas of modern surface and materials science and technology. One reason is that a large range of material properties, from mechanical ones such as ductility and hardness to electrical and magnetic ones such as electric conductivity and magnetic hardness, depend largely on the specific crystalline structure that forms in nucleation and the subsequent initial microstructure growth. A very demonstrative example for the latter is the so called bamboo structure of an integrated circuit, for which resistance against electromigration [6] , a parallel alignment of grain boundaries vertical to the direction of electricity, is most favorable. Despite the large relevance of predicting and controlling nucleation and the subsequent microstructure formation, and despite significant progress in the experimental analysis of the later stages of crystal growth in line with new theoretical computer simulation concepts [7], details about the initial stages of solidification are still far from being satisfactorily understood. This is in particular true when the nucleation event occurs as heterogenous nucleation. The Priority Program SPP 1296 'Heterogenous Nucleation and Microstructure Formation—a Scale- and System-Bridging Approach' [8] sponsored by the German Research Foundation, DFG, intends to contribute to this open issue via a six year research program that enables approximately twenty research groups in Germany to work interdisciplinarily together following this goal. Moreover, it enables the participants to embed themselves in the international community which focuses on this issue via internationally open joint workshops, conferences and summer schools. An outline of such activities can be found

  14. PROGRESS REPORT. MIGRATION AND ENTRAPMENT OF DNAPLS IN HETEROGENEOUS SYSTEMS: IMPACT OF WASTE AND POROUS MEDIUM COMPOSITION

    EPA Science Inventory

    Previously funded EMSP research efforts have been directed towards the quantification of dense nonaqueous phase liquid (DNAPL) migration and entrapment behavior in physically and chemically heterogeneous systems. This important research has demonstrated that chemical heterogeneit...

  15. An optimum approximation of n-point correlation functions of random heterogeneous material systems

    SciTech Connect

    Baniassadi, M.; Garmestani, H.; Ahzi, S.; Remond, Y.

    2014-02-21

    An approximate solution for n-point correlation functions is developed in this study. In the approximate solution, weight functions are used to connect subsets of (n-1)-point correlation functions to estimate the full set of n-point correlation functions. In previous related studies, simple weight functions were introduced for the approximation of three and four-point correlation functions. In this work, the general framework of the weight functions is extended and derived to achieve optimum accuracy for approximate n-point correlation functions. Such approximation can be utilized to construct global n-point correlation functions for a system when there exist limited information about these functions in a subset of space. To verify its accuracy, the new formulation is used to approximate numerically three-point correlation functions from the set of two-point functions directly evaluated from a virtually generated isotropic heterogeneous microstructure representing a particulate composite system. Similarly, three-point functions are approximated for an anisotropic glass fiber/epoxy composite system and compared to their corresponding reference values calculated from an experimental dataset acquired by computational tomography. Results from both virtual and experimental studies confirm the accuracy of the new approximation. The new formulation can be utilized to attain a more accurate approximation to global n-point correlation functions for heterogeneous material systems with a hierarchy of length scales.

  16. An optimum approximation of n-point correlation functions of random heterogeneous material systems

    NASA Astrophysics Data System (ADS)

    Baniassadi, M.; Safdari, M.; Garmestani, H.; Ahzi, S.; Geubelle, P. H.; Remond, Y.

    2014-02-01

    An approximate solution for n-point correlation functions is developed in this study. In the approximate solution, weight functions are used to connect subsets of (n-1)-point correlation functions to estimate the full set of n-point correlation functions. In previous related studies, simple weight functions were introduced for the approximation of three and four-point correlation functions. In this work, the general framework of the weight functions is extended and derived to achieve optimum accuracy for approximate n-point correlation functions. Such approximation can be utilized to construct global n-point correlation functions for a system when there exist limited information about these functions in a subset of space. To verify its accuracy, the new formulation is used to approximate numerically three-point correlation functions from the set of two-point functions directly evaluated from a virtually generated isotropic heterogeneous microstructure representing a particulate composite system. Similarly, three-point functions are approximated for an anisotropic glass fiber/epoxy composite system and compared to their corresponding reference values calculated from an experimental dataset acquired by computational tomography. Results from both virtual and experimental studies confirm the accuracy of the new approximation. The new formulation can be utilized to attain a more accurate approximation to global n-point correlation functions for heterogeneous material systems with a hierarchy of length scales.

  17. Heterogeneity of the Peripheral Circadian Systems in Drosophila melanogaster: A Review

    PubMed Central

    Ito, Chihiro; Tomioka, Kenji

    2016-01-01

    Circadian rhythms in organisms are involved in many aspects of metabolism, physiology, and behavior. In many animals, these rhythms are produced by the circadian system consisting of a central clock located in the brain and peripheral clocks in various peripheral tissues. The oscillatory machinery and entrainment mechanism of peripheral clocks vary between different tissues and organs. The relationship between the central and peripheral clocks is also tissue-dependent. Here we review the heterogeneous nature of peripheral circadian clocks in the fruit fly Drosophila melanogaster and their dependence on the central clock, and discuss their significance in the temporal organization of physiology in peripheral tissues/organs. PMID:26858652

  18. Nanolithographic Fabrication and Heterogeneous Reaction Studies ofTwo-Dimensional Platinum Model Catalyst Systems

    SciTech Connect

    Contreras, A.M.

    2006-05-20

    In order to better understand the fundamental components that govern catalytic activity, two-dimensional model platinum nanocatalyst arrays have been designed and fabricated. These catalysts arrays are meant to model the interplay of the metal and support important to industrial heterogeneous catalytic reactions. Photolithography and sub-lithographic techniques such as electron beam lithography, size reduction lithography and nanoimprint lithography have been employed to create these platinum nanoarrays. Both in-situ and ex-situ surface science techniques and catalytic reaction measurements were used to correlate the structural parameters of the system to catalytic activity.

  19. TOPICAL REVIEW: Statistical mechanics of socio-economic systems with heterogeneous agents

    NASA Astrophysics Data System (ADS)

    DeMartino, Andrea; Marsili, Matteo

    2006-10-01

    We review the statistical mechanics approach to the study of the emerging collective behaviour of systems of heterogeneous interacting agents. The general framework is presented through examples in such contexts as ecosystem dynamics and traffic modelling. We then focus on the analysis of the optimal properties of large random resource-allocation problems and on Minority Games and related models of speculative trading in financial markets, discussing a number of extensions including multi-asset models, majority games and models with asymmetric information. Finally, we summarize the main conclusions and outline the major open problems and limitations of the approach.

  20. Heterogeneity of the Peripheral Circadian Systems in Drosophila melanogaster: A Review.

    PubMed

    Ito, Chihiro; Tomioka, Kenji

    2016-01-01

    Circadian rhythms in organisms are involved in many aspects of metabolism, physiology, and behavior. In many animals, these rhythms are produced by the circadian system consisting of a central clock located in the brain and peripheral clocks in various peripheral tissues. The oscillatory machinery and entrainment mechanism of peripheral clocks vary between different tissues and organs. The relationship between the central and peripheral clocks is also tissue-dependent. Here we review the heterogeneous nature of peripheral circadian clocks in the fruit fly Drosophila melanogaster and their dependence on the central clock, and discuss their significance in the temporal organization of physiology in peripheral tissues/organs. PMID:26858652

  1. Hydrothermal synthesis, crystal structure, and magnetic properties of Cs[(V[sub 2]O[sub 3])(HPO[sub 4])[sub 2](H[sub 2]O)], a mixed-valence vanadium (IV, V) hydrogen phosphate with a one-dimensional (-V[sup IV]-O-V[sup V]-O-) chain of corner-sharing VO[sub 6] octahedra

    SciTech Connect

    Haushalter, R.C. ); Wang, Z. Princeton Univ., Princeton, NJ ); Thompson, M.E. ); Zubieta, J. ); O'Connor, C.J. )

    1994-04-01

    The hydrothermal reaction of Cs[sub 4]V[sub 2]O[sub 7], V, H[sub 3]PO[sub 4], H[sub 2]O, and Bu[sub 4]NBr in the molar ratio 4.5:1:41:3150:1 at 200[degrees]C for 48 hr yielded the red-brown cesium vanadium phosphate Cs[(V[sub 2]O[sub 3])(HPO[sub 4])[sub 2](H[sub 2]O)], a mixed-valence V(IV, V) species. The structure contains corner-sharing vanadium octahedra and phosphorus tetrahedra with unusual 1-D (-V[sup IV]-O-V[sup v]-O-)[infinity] chains formed from VO[sub 6] octahedra sharing opposite corners. These chains are connected through tridentate bridging (HPO[sub 4])[sup 2[minus

  2. Complexity versus modularity and heterogeneity in oscillatory networks: Combining segregation and integration in neural systems

    NASA Astrophysics Data System (ADS)

    Zhao, Ming; Zhou, Changsong; Chen, Yuhan; Hu, Bambi; Wang, Bing-Hong

    2010-10-01

    Normal functioning in many realistic complex dynamical systems, such as neural networks, requires coherence and synchronization for collective actions of network components. However, strong synchronization of the whole network is often related to pathological situations. A regime in between enabling both segregation in subsystems and integration as a whole is thus desirable. Here, we characterize this regime by complexity of synchronization patterns and study its relationship to heterogeneous and modular architecture in complex network of oscillators. We show that these networks possess a broad range of high complexity associated with the formation of dynamical clusters and the coordination between the clusters. In realistic networks of C. elegans and cat cortex, the complexity is reduced when the original network is rewired in various ways, reflecting that the neural systems are organized to provide a combination of segregation and integration with the coexistence of various complex network features, especially modularity and heterogeneity. Our work can stimulate further studies on structure-function relationships in neural systems through the inquiry of the specific functional roles of the intermediate dynamical regime.

  3. Where should fine-resolution spatial heterogeneity be captured within Earth System Models?

    NASA Astrophysics Data System (ADS)

    Adam, J. C.; Hull, R.; Tague, C.; Reyes, J. J.; Liu, M.

    2015-12-01

    Land-atmosphere interactions impact the environment in many ways, such as through partially driving our climate system, and in changing the availability and usability of our natural resources. Earth System Models (EaSMs) are being used increasingly to explore these coupled dynamics from watershed to global scales. However, many EaSMs do not adequately represent landscape-scale spatial heterogeneity that influences land surface response, as relatively coarse resolution simulations are necessitated by computational limitations. Research is needed to understand which types of spatial heterogeneity, over which biomes and climate types, should be represented such that an EaSM accurately captures the aggregate land surface response to a changing climate. Spatial heterogeneity in a landscape arises due to differences in model forcings; in underlying soil, vegetation, and topographic properties that control moisture, energy and nutrient fluxes; and in land surface responses that arise due to spatially-organized connections. While our long-term goal is to understand how each of these sources should be represented in an EaSM, in this study we focus first on parameter heterogeneity. We apply the Regional Hydro-Ecological Simulation System (RHESSys), a distributed process-based model that was originally developed for catchment-scale applications. We explore the functional form of the hydrologic response of a RHESSys "patch" (a 200-400 m element with homogenous landscape parameters) to an invoked change. According to scale transition theory, a linear response makes it is possible to upscale (or aggregate) the model resolution without biasing the model response. We perform RHESSys simulations for more than 500 individual catchments within the Willamette and Yakima River basins in the Pacific Northwest region of the U.S. Each catchment was imposed with incremental perturbations of temperature and precipitation. The response curves for hydrologic variables such as

  4. Design of infrared signal processing system based on heterogeneous MPSoC

    NASA Astrophysics Data System (ADS)

    Zhang, Hao; Tang, Xinyi

    2015-02-01

    As one of the most significant parts in the development of the next generation infrared detection system, the infrared signal processing system requires the ability of real-time processing and high speed data transmission. A newly developed real-time signal processing system for infrared detecting based on the heterogeneous multiprocessor system on chip (MPSoC) is proposed in this paper. The device follows the architecture of Xilinx Zynq platform, integrating a feature rich dual-core ARM and Xilinx FPGA in a single chip, built on the 28nm high-k metal gate process technology. According to our design, the FPGA fabric portion retains all the programmable flexibility to drive the infrared detector and acquire data from ADC, with registers parallel operations to implement hardware acceleration. Furthermore, the FPGA fabric is connected to the ARM centered processor unit through multiple high performance interfaces, confirming high bandwidth communication and high speed data transmission between the two portions. Finally, the dual core ARM takes charge of the infrared signal processing system in general. One of the CPUs controls separate hardware modules and maintains the GUI for user interaction. The other responds to the dedicated system commands and external interrupts to update system parameters simultaneously. The integration of ARM and FPGA provides levels of performance that two-chip solutions cannot match due to their limited I/O bandwidth, loose coupling and power budgets. Experiments show that the architecture of heterogeneous MPSoC enhances the efficiency of memory controller and increases the speed of data transmission, approaching the theoretical value of the interfaces bandwidth.

  5. Development Of An Open System For Integration Of Heterogeneous Models For Flood Forecasting And Hazard Mitigation

    NASA Astrophysics Data System (ADS)

    Chang, W.; Tsai, W.; Lin, F.; Lin, S.; Lien, H.; Chung, T.; Huang, L.; Lee, K.; Chang, C.

    2008-12-01

    During a typhoon or a heavy storm event, using various forecasting models to predict rainfall intensity, and water level variation in rivers and flood situation in the urban area is able to reveal its capability technically. However, in practice, the following two causes tend to restrain the further application of these models as a decision support system (DSS) for the hazard mitigation. The first one is due to the difficulty of integration of heterogeneous models. One has to take into consideration the different using format of models, such as input files, output files, computational requirements, and so on. The second one is that the development of DSS requires, due to the heterogeneity of models and systems, a friendly user interface or platform to hide the complexity of various tools from users. It is expected that users can be governmental officials rather than professional experts, therefore the complicated interface of DSS is not acceptable. Based on the above considerations, in the present study, we develop an open system for integration of several simulation models for flood forecasting by adopting the FEWS (Flood Early Warning System) platform developed by WL | Delft Hydraulics. It allows us to link heterogeneous models effectively and provides suitable display modules. In addition, FEWS also has been adopted by Water Resource Agency (WRA), Taiwan as the standard operational system for river flooding management. That means this work can be much easily integrated with the use of practical cases. In the present study, based on FEWS platform, the basin rainfall-runoff model, SOBEK channel-routing model, and estuary tide forecasting model are linked and integrated through the physical connection of model initial and boundary definitions. The work flow of the integrated processes of models is shown in Fig. 1. This differs from the typical single model linking used in FEWS, which only aims at data exchange but without much physical consideration. So it really

  6. System of and method for transparent management of data objects in containers across distributed heterogenous resources

    DOEpatents

    Moore, Reagan W.; Rajasekar, Arcot; Wan, Michael Y.

    2007-09-11

    A system of and method for maintaining data objects in containers across a network of distributed heterogeneous resources in a manner which is transparent to a client. A client request pertaining to containers is resolved by querying meta data for the container, processing the request through one or more copies of the container maintained on the system, updating the meta data for the container to reflect any changes made to the container as a result processing the re quest, and, if a copy of the container has changed, changing the status of the copy to indicate dirty status or synchronizing the copy to one or more other copies that may be present on the system.

  7. System of and method for transparent management of data objects in containers across distributed heterogenous resources

    DOEpatents

    Moore, Reagan W.; Rajasekar, Arcot; Wan, Michael Y.

    2004-01-13

    A system of and method for maintaining data objects in containers across a network of distributed heterogeneous resources in a manner which is transparent to a client. A client request pertaining to containers is resolved by querying meta data for the container, processing the request through one or more copies of the container maintained on the system, updating the meta data for the container to reflect any changes made to the container as a result processing the request, and, if a copy of the container has changed, changing the status of the copy to indicate dirty status or synchronizing the copy to one or more other copies that may be present on the system.

  8. System of and method for transparent management of data objects in containers across distributed heterogenous resources

    DOEpatents

    Moore, Reagan W.; Rajasekar, Arcot; Wan, Michael Y.

    2010-09-21

    A system of and method for maintaining data objects in containers across a network of distributed heterogeneous resources in a manner which is transparent to a client. A client request pertaining to containers is resolved by querying meta data for the container, processing the request through one or more copies of the container maintained on the system, updating the meta data for the container to reflect any changes made to the container as a result processing the request, and, if a copy of the container has changed, changing the status of the copy to indicate dirty status or synchronizing the copy to one or more other copies that may be present on the system.

  9. Landscape heterogeneity shapes predation in a newly restored predator-prey system

    USGS Publications Warehouse

    Kauffman, M.J.; Varley, N.; Smith, D.W.; Stahler, D.R.; MacNulty, D.R.; Boyce, M.S.

    2007-01-01

    Because some native ungulates have lived without top predators for generations, it has been uncertain whether runaway predation would occur when predators are newly restored to these systems. We show that landscape features and vegetation, which influence predator detection and capture of prey, shape large-scale patterns of predation in a newly restored predator-prey system. We analysed the spatial distribution of wolf (Canis lupus) predation on elk (Cervus elaphus) on the Northern Range of Yellowstone National Park over 10 consecutive winters. The influence of wolf distribution on kill sites diminished over the course of this study, a result that was likely caused by territorial constraints on wolf distribution. In contrast, landscape factors strongly influenced kill sites, creating distinct hunting grounds and prey refugia. Elk in this newly restored predator-prey system should be able to mediate their risk of predation by movement and habitat selection across a heterogeneous risk landscape. ?? 2007 Blackwell Publishing Ltd/CNRS.

  10. An Energy-Efficient Underground Localization System Based on Heterogeneous Wireless Networks

    PubMed Central

    Yuan, Yazhou; Chen, Cailian; Guan, Xinping; Yang, Qiuling

    2015-01-01

    A precision positioning system with energy efficiency is of great necessity for guaranteeing personnel safety in underground mines. The location information of the miners' should be transmitted to the control center timely and reliably; therefore, a heterogeneous network with the backbone based on high speed Industrial Ethernet is deployed. Since the mobile wireless nodes are working in an irregular tunnel, a specific wireless propagation model cannot fit all situations. In this paper, an underground localization system is designed to enable the adaptation to kinds of harsh tunnel environments, but also to reduce the energy consumption and thus prolong the lifetime of the network. Three key techniques are developed and implemented to improve the system performance, including a step counting algorithm with accelerometers, a power control algorithm and an adaptive packets scheduling scheme. The simulation study and experimental results show the effectiveness of the proposed algorithms and the implementation. PMID:26016918

  11. Vivaldi: A Domain-Specific Language for Volume Processing and Visualization on Distributed Heterogeneous Systems.

    PubMed

    Choi, Hyungsuk; Choi, Woohyuk; Quan, Tran Minh; Hildebrand, David G C; Pfister, Hanspeter; Jeong, Won-Ki

    2014-12-01

    As the size of image data from microscopes and telescopes increases, the need for high-throughput processing and visualization of large volumetric data has become more pressing. At the same time, many-core processors and GPU accelerators are commonplace, making high-performance distributed heterogeneous computing systems affordable. However, effectively utilizing GPU clusters is difficult for novice programmers, and even experienced programmers often fail to fully leverage the computing power of new parallel architectures due to their steep learning curve and programming complexity. In this paper, we propose Vivaldi, a new domain-specific language for volume processing and visualization on distributed heterogeneous computing systems. Vivaldi's Python-like grammar and parallel processing abstractions provide flexible programming tools for non-experts to easily write high-performance parallel computing code. Vivaldi provides commonly used functions and numerical operators for customized visualization and high-throughput image processing applications. We demonstrate the performance and usability of Vivaldi on several examples ranging from volume rendering to image segmentation. PMID:26356955

  12. High Bee and Wasp Diversity in a Heterogeneous Tropical Farming System Compared to Protected Forest

    PubMed Central

    Schüepp, Christof; Rittiner, Sarah; Entling, Martin H.

    2012-01-01

    It is a globally important challenge to meet increasing demands for resources and, at the same time, protect biodiversity and ecosystem services. Farming is usually regarded as a major threat to biodiversity due to its expansion into natural areas. We compared biodiversity of bees and wasps between heterogeneous small-scale farming areas and protected forest in northern coastal Belize, Central America. Malaise traps operated for three months during the transition from wet to dry season. Farming areas consisted of a mosaic of mixed crop types, open habitat, secondary forest, and agroforestry. Mean species richness per site (alpha diversity), as well as spatial and temporal community variation (beta diversity) of bees and wasps were equal or higher in farming areas compared to protected forest. The higher species richness and community variation in farmland was due to additional species that did not occur in the forest, whereas most species trapped in forest were also found in farming areas. The overall regional species richness (gamma diversity) increased by 70% with the inclusion of farming areas. Our results suggest that small-scale farming systems adjacent to protected forest may not only conserve, but even favour, biodiversity of some taxonomic groups. We can, however, not exclude possible declines of bee and wasp diversity in more intensified farmland or in landscapes completely covered by heterogeneous farming systems. PMID:23300598

  13. Phosphorescence lifetime analysis with a quadratic programming algorithm for determining quencher distributions in heterogeneous systems.

    PubMed Central

    Vinogradov, S A; Wilson, D F

    1994-01-01

    A new method for analysis of phosphorescence lifetime distributions in heterogeneous systems has been developed. This method is based on decomposition of the data vector to a linearly independent set of exponentials and uses quadratic programming principles for x2 minimization. Solution of the resulting algorithm requires a finite number of calculations (it is not iterative) and is computationally fast and robust. The algorithm has been tested on various simulated decays and for analysis of phosphorescence measurements of experimental systems with descrete distributions of lifetimes. Critical analysis of the effect of signal-to-noise on the resolving capability of the algorithm is presented. This technique is recommended for resolution of the distributions of quencher concentration in heterogeneous samples, of which oxygen distributions in tissue is an important example. Phosphors of practical importance for biological oxygen measurements: Pd-meso-tetra (4-carboxyphenyl) porphyrin (PdTCPP) and Pd-meso-porphyrin (PdMP) have been used to provide experimental test of the algorithm. PMID:7858142

  14. Characterizing heterogeneity in children with and without ADHD based on reward system connectivity

    PubMed Central

    Costa Dias, Taciana G.; Iyer, Swathi P.; Carpenter, Samuel D.; Cary, Robert P.; Wilson, Vanessa B.; Mitchell, Suzanne H.; Nigg, Joel T.; Fair, Damien A.

    2015-01-01

    One potential obstacle limiting our ability to clarify ADHD etiology is the heterogeneity within the disorder, as well as in typical samples. In this study, we utilized a community detection approach on 106 children with and without ADHD (aged 7–12 years), in order to identify potential subgroups of participants based on the connectivity of the reward system. Children with ADHD were compared to typically developing children within each identified community, aiming to find the community-specific ADHD characteristics. Furthermore, to assess how the organization in subgroups relates to behavior, we evaluated delay-discounting gradient and impulsivity-related temperament traits within each community. We found that discrete subgroups were identified that characterized distinct connectivity profiles in the reward system. Importantly, which connections were atypical in ADHD relative to the control children were specific to the community membership. Our findings showed that children with ADHD and typically developing children could be classified into distinct subgroups according to brain functional connectivity. Results also suggested that the differentiation in “functional” subgroups is related to specific behavioral characteristics, in this case impulsivity. Thus, combining neuroimaging data and community detection might be a valuable approach to elucidate heterogeneity in ADHD etiology and examine ADHD neurobiology. PMID:25660033

  15. Hot news recommendation system from heterogeneous websites based on bayesian model.

    PubMed

    Xia, Zhengyou; Xu, Shengwu; Liu, Ningzhong; Zhao, Zhengkang

    2014-01-01

    The most current news recommendations are suitable for news which comes from a single news website, not for news from different heterogeneous news websites. Previous researches about news recommender systems based on different strategies have been proposed to provide news personalization services for online news readers. However, little research work has been reported on utilizing hundreds of heterogeneous news websites to provide top hot news services for group customers (e.g., government staffs). In this paper, we propose a hot news recommendation model based on Bayesian model, which is from hundreds of different news websites. In the model, we determine whether the news is hot news by calculating the joint probability of the news. We evaluate and compare our proposed recommendation model with the results of human experts on the real data sets. Experimental results demonstrate the reliability and effectiveness of our method. We also implement this model in hot news recommendation system of Hangzhou city government in year 2013, which achieves very good results. PMID:25093207

  16. Small scale laboratory design investigation of leakage of gaseous CO2 through heterogeneous subsurface system

    NASA Astrophysics Data System (ADS)

    Basirat, F.; Sharma, P.; Niemi, A.; Fagerlund, F.

    2012-04-01

    movement and detectability of the CO2. Our laboratory experiment is designed and implemented for measuring CO2 distribution in time and space through the heterogeneous porous material. The CO2 concentrations through the domain are measured by using sensitive gas sensors. To better understand the consequences of CO2 leakage and how it can be detected, this study presents a conceptual model together with the design and setup of an experimental system to understand the transport, trapping and detectability of gaseous CO2 in a heterogeneous shallow geological system.

  17. Evaluating the use of sub-tile Bulk Averaged inputs to simulate evapotranspiration within Heterogeneous Land-Atmosphere Systems

    NASA Astrophysics Data System (ADS)

    Chen, Qiting; Jia, Li; Hutjes, Ronald

    2016-04-01

    Evapotranspiration plays a crucial role in the regional water and energy balance and often takes place within heterogeneous land-atmosphere systems. Heterogeneity usually appears in the resolvable elements in Land Surface Models (LSMs). Typically, Land surface modelling to simulate evapotranspiration tends to oversimplify the sub-Tile heterogeneity of a Land-atmosphere parameter by a single representative value. This paper evaluates the inaccuracy of LSMs resulting from inaccurately representing the heterogeneity within resolvable elements by a bulk average value. In a synthetic experiment, seven Probability Density Functions (PDFs) were used to simulate the different scenarios of heterogeneity of Leaf Area Index (LAI) and top Soil Moisture (SM). Evapotranspiration estimates based on bulk averaged LAI and SM status were compared with the one obtained by the real distributed LAI and SM. Their difference is due to the combined effect of heterogeneities in LAI and SM, and the nonlinear processes in the LSMs. Besides the synthetic numerical experiment, we also tested the reliability of the bulk average scheme in a real world case for the Heihe river basin, northwest of China, to further demonstrate the importance of accounting for sub-Tile heterogeneity in evapotranspiration estimates and its implications for the regional and irrigation water management.

  18. Metaheuristic based scheduling meta-tasks in distributed heterogeneous computing systems.

    PubMed

    Izakian, Hesam; Abraham, Ajith; Snášel, Václav

    2009-01-01

    Scheduling is a key problem in distributed heterogeneous computing systems in order to benefit from the large computing capacity of such systems and is an NP-complete problem. In this paper, we present a metaheuristic technique, namely the Particle Swarm Optimization (PSO) algorithm, for this problem. PSO is a population-based search algorithm based on the simulation of the social behavior of bird flocking and fish schooling. Particles fly in problem search space to find optimal or near-optimal solutions. The scheduler aims at minimizing makespan, which is the time when finishes the latest task. Experimental studies show that the proposed method is more efficient and surpasses those of reported PSO and GA approaches for this problem. PMID:22346701

  19. Synchronised output regulation of leader-following heterogeneous networked systems via error feedback

    NASA Astrophysics Data System (ADS)

    Li, Yanjun; Wang, Xuejie; Xiang, Ji; Wei, Wei

    2016-03-01

    A dynamic error feedback controller is presented for the synchronised output regulation (SOR) of leader-following heterogeneous linear networked systems. The nodes in the networked systems are divided into two kinds: the leader node accessible to the regulated error and the following nodes inaccessible to the regulated error but accessible to the relative output errors with respect to their neighbouring nodes. By using the small-gain theorem, a sufficient criterion for the SOR problem is developed for more general networks. This criterion can be regarded as imposing an additional H∞ constraint on the classical output regulation problem. The synthesis problem is then addressed by means of linear matrix inequality technique. The efficacy of the analytic results is illustrated by simulation examples.

  20. Modeling heterogeneous and fractured reservoirs with inverse methods based on iterated function systems

    SciTech Connect

    Long, J.C.S.; Doughty, C.; Hestir, K.; Martel, S.

    1992-05-01

    Fractured and heterogeneous reservoirs are complex and difficult to characterize. In many cases, the modeling approaches used for making predictions of behavior in such reservoirs have been unsatisfactory. In this paper we describe a new modeling approach which results in a model that has fractal-like qualities. This is an inverse approach which uses observations of reservoir behavior to create a model that can reproduce observed behavior. The model is described by an iterated function system (IFS) that creates a fractal-like object that can be mapped into a conductivity distribution. It may be possible to identify subclasses of Iterated Function Systems which describe geological facies. By limiting the behavior-based search for an IFS to the geologic subclasses, we can condition the reservoir model on geologic information. This technique is under development, but several examples provide encouragement for eventual application to reservoir prediction.

  1. Heterogeneous Appearance of Central Nervous System Involvement in Malignant Mixed Müllerian Tumors.

    PubMed

    Könnecke, Helen K; Rushing, Elisabeth J; Neidert, Marian Christoph; Reimann, Regina; Regli, Luca; Bozinov, Oliver; Burkhardt, Jan-Karl

    2016-09-01

    Involvement of the central nervous system (CNS) is rarely described in malignant mixed Müllerian tumors (MMMTs). Only four intracranial and two spinal cases have been published to date. Here we report two more cases with heterogeneous clinical, radiologic and pathologic features and summarize the available contemporary literature. One patient presented with aphasia due to an intra-axial contrast-enhanced left temporal lesion with marked perifocal edema. After surgical resection, histology showed collections of small uniform tumor cells embedded in a myxoid matrix and compartmentalized by connective tissue septations, consistent with an MMMT. The other patient presented with trigeminal/tongue hypesthesia and double vision accompanied by left radiculopathy and paresis. Magnetic resonance imaging MRI revealed an extraaxial lesion at the petrous tip with mild perifocal edema and multiple small intradural contrast-enhancing lesions of the conus and cauda medullaris. Histologic examination of the intracranial lesion showed a mainly papillary architecture, also consistent with MMMTs. The spinal lesions were not excised, and both patients received adjuvant radiochemotherapy. The first patient died 3 months and the second patient 12 months after surgery. As illustrated by the heterogeneous clinicopathologic features of our two cases as well as the reviewed literature, CNS metastasis of MMMTs is diagnostically challenging, shows a variable outcome, and thus requires individualized treatment. In the present cases and CNS metastases reported to date, a higher histologic ratio of sarcomatous to epithelial components portends a worse outcome. PMID:26216730

  2. Effects of diffusion on total biomass in heterogeneous continuous and discrete-patch systems

    USGS Publications Warehouse

    DeAngelis, Don; Ming Ni, Wei; Zhang, Bo

    2016-01-01

    Theoretical models of populations on a system of two connected patches previously have shown that when the two patches differ in maximum growth rate and carrying capacity, and in the limit of high diffusion, conditions exist for which the total population size at equilibrium exceeds that of the ideal free distribution, which predicts that the total population would equal the total carrying capacity of the two patches. However, this result has only been shown for the Pearl-Verhulst growth function on two patches and for a single-parameter growth function in continuous space. Here, we provide a general criterion for total population size to exceed total carrying capacity for three commonly used population growth rates for both heterogeneous continuous and multi-patch heterogeneous landscapes with high population diffusion. We show that a sufficient condition for this situation is that there is a convex positive relationship between the maximum growth rate and the parameter that, by itself or together with the maximum growth rate, determines the carrying capacity, as both vary across a spatial region. This relationship occurs in some biological populations, though not in others, so the result has ecological implications.

  3. Heterogeneity of Systemic Oxidative Stress Profiles in COPD: A Potential Role of Gender

    PubMed Central

    Maury, Jonathan; Gouzi, Farés; De Rigal, Philippe; Heraud, Nelly; Pincemail, Joël; Molinari, Nicolas; Pomiès, Pascal; Laoudj-Chenivesse, Dalila; Mercier, Jacques; Préfaut, Christian; Hayot, Maurice

    2015-01-01

    Oxidative stress (OS) plays a key role in the muscle impairment and exercise capacity of COPD patients. However, the literature reveals that systemic OS markers show great heterogeneity, which may hinder the prescription of effective antioxidant supplementation. This study therefore aimed to identify OS markers imbalance of COPD patients, relative to validated normal reference values, and to investigate the possibility of systemic OS profiles. We measured systemic enzymatic/nonenzymatic antioxidant and lipid peroxidation (LP) levels in 54 stable COPD patients referred for a rehabilitation program. The main systemic antioxidant deficits in these patients concerned vitamins and trace elements. Fully 89% of the COPD patients showed a systemic antioxidant imbalance which may have caused the elevated systemic LP levels in 69% of them. Interestingly, two patient profiles (clusters 3 and 4) had a more elevated increase in LP combined with increased copper and/or decreased vitamin C, GSH, and GPx. Further analysis revealed that the systemic LP level was higher in COPD women and associated with exercise capacity. Our present data therefore support future supplementations with antioxidant vitamins and trace elements to improve exercise capacity, but COPD patients will probably show different positive responses. PMID:26167238

  4. Heterogeneity of Systemic Oxidative Stress Profiles in COPD: A Potential Role of Gender.

    PubMed

    Maury, Jonathan; Gouzi, Farés; De Rigal, Philippe; Heraud, Nelly; Pincemail, Joël; Molinari, Nicolas; Pomiès, Pascal; Laoudj-Chenivesse, Dalila; Mercier, Jacques; Préfaut, Christian; Hayot, Maurice

    2015-01-01

    Oxidative stress (OS) plays a key role in the muscle impairment and exercise capacity of COPD patients. However, the literature reveals that systemic OS markers show great heterogeneity, which may hinder the prescription of effective antioxidant supplementation. This study therefore aimed to identify OS markers imbalance of COPD patients, relative to validated normal reference values, and to investigate the possibility of systemic OS profiles. We measured systemic enzymatic/nonenzymatic antioxidant and lipid peroxidation (LP) levels in 54 stable COPD patients referred for a rehabilitation program. The main systemic antioxidant deficits in these patients concerned vitamins and trace elements. Fully 89% of the COPD patients showed a systemic antioxidant imbalance which may have caused the elevated systemic LP levels in 69% of them. Interestingly, two patient profiles (clusters 3 and 4) had a more elevated increase in LP combined with increased copper and/or decreased vitamin C, GSH, and GPx. Further analysis revealed that the systemic LP level was higher in COPD women and associated with exercise capacity. Our present data therefore support future supplementations with antioxidant vitamins and trace elements to improve exercise capacity, but COPD patients will probably show different positive responses. PMID:26167238

  5. Descriptions of anisotropy and heterogeneity and their effect on ground-water flow and areas of contribution to public supply wells in a karst carbonate aquifer system

    USGS Publications Warehouse

    Knochenmus, Lari A.; Robinson, James L.

    1996-01-01

    MODFLOW and MODPATH numerical models were used to generate areas of contribution to public supply wells for simulated hypothetical anisotropy and heterogeneous carbonate aquifer systems. The simulations incorporated, to varying degrees, the anisotropy and heterogeneity observed in a karst carbonate aquifer system. These include: isotropic and homogeneous single-layer system, doubly-porous single-layer system, and interconnected vertically and horizontally heterogeneous system. The study indicated that the distribution and nature of aquifer anisotropy and heterogeneity will affect the simulated size, shape, and orientation of areas of contribution in karst carbonate aquifer systems.

  6. Mobility Controlled Flooding (MCF) Technology for Enhanced Sweeping and NAPL Remediation in Heterogeneous Systems

    NASA Astrophysics Data System (ADS)

    Zhong, L.; Oostrom, M.; Wietsma, T.

    2005-12-01

    Heterogeneity is often encountered in subsurface contamination characterization and remediation. Low-permeability zones are bypassed when remedial fluid is injected into heterogeneous systems. The contaminant in the bypassed areas is therefore untouched by the remedial fluid, which can prolong the remediation operations significantly. Methods of forcing fluids into low-permeability flow paths have been developed and widely implemented to solve the heterogeneity-induced bypassing problem encountered during oil recovery in the petroleum industry over the past 40 years. Since the intent of the petroleum reservoir engineers is to control the mobility of the injected fluid in the high-permeable zones so that the fluid can be pushed through the low-permeable zones to contact and mobilize the remaining oil in these zones, this method are referred as mobility controlled flooding (MCF) technology in the petroleum engineering literature. Two methods of mobility control have been developed. One method is to use a water-soluble polymer to increase the viscosity of the injectate so that the in situ pore pressure is raised, and cross-flow between layers with different permeability occurs. The other method is to use surfactant-foam flood to generate foam in high permeable zones in situ; therefore, the injected fluid is forced into the low-permeable areas. A water-soluble polymer, xanthan gum, and surfactant MA-80 was used to formulate MCF remedial fluids to remediate nonaqueous phase liquid (NAPL) contaminated heterogonous systems in two-dimensional (2-D) flow-cell (40 by 50 by 5 cm) experiments. It was demonstrated that the MCF technology is capable of sweeping the low-permeability flow paths. The bypassing of low-permeable zones was significantly reduced. The removal of NAPL trapped in the low-perm zones was remarkable enhanced attributed to more efficient NAPL mobilization. The results also indicate that the MCF technology is able to manage the fluid density effects. The

  7. Bioinformatics and systems biology: bridging the gap between heterogeneous student backgrounds.

    PubMed

    Abeln, Sanne; Molenaar, Douwe; Feenstra, K Anton; Hoefsloot, Huub C J; Teusink, Bas; Heringa, Jaap

    2013-09-01

    Teaching students with very diverse backgrounds can be extremely challenging. This article uses the Bioinformatics and Systems Biology MSc in Amsterdam as a case study to describe how the knowledge gap for students with heterogeneous backgrounds can be bridged. We show that a mix in backgrounds can be turned into an advantage by creating a stimulating learning environment for the students. In the MSc Programme, conversion classes help to bridge differences between students, by mending initial knowledge and skill gaps. Mixing students from different backgrounds in a group to solve a complex task creates an opportunity for the students to reflect on their own abilities. We explain how a truly interdisciplinary approach to teaching helps students of all backgrounds to achieve the MSc end terms. Moreover, transferable skills obtained by the students in such a mixed study environment are invaluable for their later careers. PMID:23603092

  8. Oligodendrocyte heterogeneity in the mouse juvenile and adult central nervous system.

    PubMed

    Marques, Sueli; Zeisel, Amit; Codeluppi, Simone; van Bruggen, David; Mendanha Falcão, Ana; Xiao, Lin; Li, Huiliang; Häring, Martin; Hochgerner, Hannah; Romanov, Roman A; Gyllborg, Daniel; Muñoz-Manchado, Ana B; La Manno, Gioele; Lönnerberg, Peter; Floriddia, Elisa M; Rezayee, Fatemah; Ernfors, Patrik; Arenas, Ernest; Hjerling-Leffler, Jens; Harkany, Tibor; Richardson, William D; Linnarsson, Sten; Castelo-Branco, Gonçalo

    2016-06-10

    Oligodendrocytes have been considered as a functionally homogeneous population in the central nervous system (CNS). We performed single-cell RNA sequencing on 5072 cells of the oligodendrocyte lineage from 10 regions of the mouse juvenile and adult CNS. Thirteen distinct populations were identified, 12 of which represent a continuum from Pdgfra(+) oligodendrocyte precursor cells (OPCs) to distinct mature oligodendrocytes. Initial stages of differentiation were similar across the juvenile CNS, whereas subsets of mature oligodendrocytes were enriched in specific regions in the adult brain. Newly formed oligodendrocytes were detected in the adult CNS and were responsive to complex motor learning. A second Pdgfra(+) population, distinct from OPCs, was found along vessels. Our study reveals the dynamics of oligodendrocyte differentiation and maturation, uncoupling them at a transcriptional level and highlighting oligodendrocyte heterogeneity in the CNS. PMID:27284195

  9. Calorimetry of heterogeneous systems: H+ binding to TiO2 in NaCl

    USGS Publications Warehouse

    Mehr, S.R.; Eatough, D.J.; Hansen, L.D.; Lewis, E.A.; Davis, J.A.

    1989-01-01

    A simultaneous calorimetric and potentiometric technique has been developed for measuring the thermodynamics of proton binding to mineral oxides in the presence of a supporting electrolyte. Modifications made to a commercial titration calorimeter to add a combination pH electrode and maintain an inert atmosphere in the calorimeter reaction vessel are described. A procedure to calibrate potentiometric measurements in heterogeneous systems to correct for the suspension effect on pH is given. The enthalpy change for proton dissociation from TiO2 in aqueous suspension as a function of pH is reported for 0.01, 0.1, and 0.5 M NaCl. The enthalpy change for proton dissociation is endothermic, ranging from 10.5 ?? 3.8 to 45.0 ?? 3.8 kJ mol-1 over the pH range from 4 to 10. ?? 1989.

  10. GoIFISH: a system for the quantification of single cell heterogeneity from IFISH images.

    PubMed

    Trinh, Anne; Rye, Inga H; Almendro, Vanessa; Helland, Aslaug; Russnes, Hege G; Markowetz, Florian

    2014-01-01

    Molecular analysis has revealed extensive intra-tumor heterogeneity in human cancer samples, but cannot identify cell-to-cell variations within the tissue microenvironment. In contrast, in situ analysis can identify genetic aberrations in phenotypically defined cell subpopulations while preserving tissue-context specificity. GoIFISHGoIFISH is a widely applicable, user-friendly system tailored for the objective and semi-automated visualization, detection and quantification of genomic alterations and protein expression obtained from fluorescence in situ analysis. In a sample set of HER2-positive breast cancers GoIFISHGoIFISH is highly robust in visual analysis and its accuracy compares favorably to other leading image analysis methods. GoIFISHGoIFISH is freely available at www.sourceforge.net/projects/goifish/. PMID:25168174

  11. Impacts of SOC on car-following behavior and travel time in the heterogeneous traffic system

    NASA Astrophysics Data System (ADS)

    Tang, Tie-Qiao; Xu, Ke-Wei; Yang, Shi-Chun; Ding, Chuan

    2016-01-01

    Since the SOC (state of charge) of the battery of each electric vehicle directly determines whether the battery should be charged/swapped, the SOC may affect the electric vehicle's driving behavior. In this paper, we introduce the SOC of battery into the electric vehicle's driving behavior model and propose a car-following model for electric vehicles, and then use the proposed model to study the effects of the SOC of battery and battery swap on each vehicle's driving behavior in the heterogeneous traffic system consisting of traditional vehicles and electric vehicles. The numerical results show that the proposed model can reproduce some complex traffic phenomena resulted by the SOC of battery and battery swap and that the influences on each vehicle's driving behavior are directly related to the initial traffic state, the electric vehicle's proportion, and the SOC of battery.

  12. On the Feasibility of Dynamically Scheduling DAG Applications on Shared Heterogeneous Systems

    NASA Astrophysics Data System (ADS)

    Nascimento, Aline P.; Sena, Alexandre; Boeres, Cristina; Rebello, Vinod E. F.

    Grid and Internet Computing have proved their worth executing large-scale bag-of-task class applications. Numerous middlewares have been developed to manage their execution in either dedicated environments or opportunistic and shared ad-hoc grids. While job dependencies are now being resolved by middleware capable of scheduling workflows, these environments have yet to be shown beneficial for message passing parallel applications. Obtaining high performance in these widely available environments without rewriting existing parallel applications is of up most importance to e-Science. The key to an efficient solution may be an alternative execution model and the efficient dynamic scheduling of application processes. This paper presents a hierarchical scheme for dynamically scheduling parallel DAG applications across a set of non-dedicated heterogeneous resources. In order to efficiently tackle process dependencies and adapt to varying system characteristics, dynamic schedulers are distributed within the application and operate in a collaborative and pro-active fashion to keep overheads low.

  13. Geostatistical Simulation of Hydrofacies Heterogeneity of the West Thessaly Aquifer Systems in Greece

    SciTech Connect

    Modis, K. Sideri, D.

    2013-06-15

    Integrating geological properties, such as relative positions and proportions of different hydrofacies, is of highest importance in order to render realistic geological patterns. Sequential indicator simulation (SIS) and Plurigaussian simulation (PS) are alternative methods for conceptual and deterministic modeling for the characterization of hydrofacies distribution. In this work, we studied the spatial differentiation of hydrofacies in the alluvial aquifer system of West Thessaly basin in Greece. For this, we applied both SIS and PS techniques to an extensive set of borehole data from that basin. Histograms of model versus experimental hydrofacies proportions and indicative cross sections were plotted in order to validate the results. The PS technique was shown to be more effective in reproducing the spatial characteristics of the different hydrofacies and their distribution across the study area. In addition, the permeability differentiations reflected in the PS model are in accordance to known heterogeneities of the aquifer capacity.

  14. Heterogeneous Multi-Robot System for Mapping Environmental Variables of Greenhouses

    PubMed Central

    Roldán, Juan Jesús; Garcia-Aunon, Pablo; Garzón, Mario; de León, Jorge; del Cerro, Jaime; Barrientos, Antonio

    2016-01-01

    The productivity of greenhouses highly depends on the environmental conditions of crops, such as temperature and humidity. The control and monitoring might need large sensor networks, and as a consequence, mobile sensory systems might be a more suitable solution. This paper describes the application of a heterogeneous robot team to monitor environmental variables of greenhouses. The multi-robot system includes both ground and aerial vehicles, looking to provide flexibility and improve performance. The multi-robot sensory system measures the temperature, humidity, luminosity and carbon dioxide concentration in the ground and at different heights. Nevertheless, these measurements can be complemented with other ones (e.g., the concentration of various gases or images of crops) without a considerable effort. Additionally, this work addresses some relevant challenges of multi-robot sensory systems, such as the mission planning and task allocation, the guidance, navigation and control of robots in greenhouses and the coordination among ground and aerial vehicles. This work has an eminently practical approach, and therefore, the system has been extensively tested both in simulations and field experiments. PMID:27376297

  15. Heterogeneous Multi-Robot System for Mapping Environmental Variables of Greenhouses.

    PubMed

    Roldán, Juan Jesús; Garcia-Aunon, Pablo; Garzón, Mario; de León, Jorge; Del Cerro, Jaime; Barrientos, Antonio

    2016-01-01

    The productivity of greenhouses highly depends on the environmental conditions of crops, such as temperature and humidity. The control and monitoring might need large sensor networks, and as a consequence, mobile sensory systems might be a more suitable solution. This paper describes the application of a heterogeneous robot team to monitor environmental variables of greenhouses. The multi-robot system includes both ground and aerial vehicles, looking to provide flexibility and improve performance. The multi-robot sensory system measures the temperature, humidity, luminosity and carbon dioxide concentration in the ground and at different heights. Nevertheless, these measurements can be complemented with other ones (e.g., the concentration of various gases or images of crops) without a considerable effort. Additionally, this work addresses some relevant challenges of multi-robot sensory systems, such as the mission planning and task allocation, the guidance, navigation and control of robots in greenhouses and the coordination among ground and aerial vehicles. This work has an eminently practical approach, and therefore, the system has been extensively tested both in simulations and field experiments. PMID:27376297

  16. Using heterogeneous annotation and visual information for the benchmarking of image retrieval systems

    NASA Astrophysics Data System (ADS)

    Müller, Henning; Clough, Paul; Hersh, William; Deselaers, Thomas; Lehmann, Thomas M.; Janvier, Bruno; Geissbuhler, Antoine

    2006-01-01

    Many image retrieval systems, and the evaluation methodologies of these systems, make use of either visual or textual information only. Only few combine textual and visual features for retrieval and evaluation. If text is used, it is often relies upon having a standardised and complete annotation schema for the entire collection. This, in combination with high-level semantic queries, makes visual/textual combinations almost useless as the information need can often be solved using just textual features. In reality, many collections do have some form of annotation but this is often heterogeneous and incomplete. Web-based image repositories such as FlickR even allow collective, as well as multilingual annotation of multimedia objects. This article describes an image retrieval evaluation campaign called ImageCLEF. Unlike previous evaluations, we offer a range of realistic tasks and image collections in which combining text and visual features is likely to obtain the best results. In particular, we offer a medical retrieval task which models exactly the situation of heterogenous annotation by combining four collections with annotations of varying quality, structure, extent and language. Two collections have an annotation per case and not per image, which is normal in the medical domain, making it difficult to relate parts of the accompanying text to corresponding images. This is also typical of image retrieval from the web in which adjacent text does not always describe an image. The ImageCLEF benchmark shows the need for realistic and standardised datasets, search tasks and ground truths for visual information retrieval evaluation.

  17. Automated collection of medical images for research from heterogeneous systems: trials and tribulations

    NASA Astrophysics Data System (ADS)

    Patel, M. N.; Looney, P.; Young, K.; Halling-Brown, M. D.

    2014-03-01

    Radiological imaging is fundamental within the healthcare industry and has become routinely adopted for diagnosis, disease monitoring and treatment planning. Over the past two decades both diagnostic and therapeutic imaging have undergone a rapid growth, the ability to be able to harness this large influx of medical images can provide an essential resource for research and training. Traditionally, the systematic collection of medical images for research from heterogeneous sites has not been commonplace within the NHS and is fraught with challenges including; data acquisition, storage, secure transfer and correct anonymisation. Here, we describe a semi-automated system, which comprehensively oversees the collection of both unprocessed and processed medical images from acquisition to a centralised database. The provision of unprocessed images within our repository enables a multitude of potential research possibilities that utilise the images. Furthermore, we have developed systems and software to integrate these data with their associated clinical data and annotations providing a centralised dataset for research. Currently we regularly collect digital mammography images from two sites and partially collect from a further three, with efforts to expand into other modalities and sites currently ongoing. At present we have collected 34,014 2D images from 2623 individuals. In this paper we describe our medical image collection system for research and discuss the wide spectrum of challenges faced during the design and implementation of such systems.

  18. A Modular Building Controls Virtual Test Bed for the Integrations of Heterogeneous Systems

    SciTech Connect

    Wetter, Michael; Wetter, Michael; Haves, Philip

    2008-06-30

    This paper describes the Building Controls Virtual Test Bed (BCVTB) that is currently under development at Lawrence Berkeley National Laboratory. An earlier prototype linked EnergyPlus with controls hardware through embedded SPARK models and demonstrated its value in more cost-effective envelope design and improved controls sequences for the San Francisco Federal Building. The BCVTB presented here is a more modular design based on a middleware that we built using Ptolemy II, a modular software environment for design and analysis of heterogeneous systems. Ptolemy II provides a graphical model building environment, synchronizes the exchanged data and visualizes the system evolution during run-time. Our additions to Ptolemy II allow users to couple to Ptolemy II a prototype version of EnergyPlus,MATLAB/Simulink or other simulation programs for data exchange during run-time. In future work we will also implement a BACnet interface that allows coupling BACnet compliant building automation systems to Ptolemy II. We will present the architecture of the BCVTB and explain how users can add their own simulation programs to the BCVTB. We will then present an example application in which the building envelope and the HVAC system was simulated in EnergyPlus, the supervisory control logic was simulated in MATLAB/Simulink and Ptolemy II was used to exchange data during run-time and to provide realtime visualization as the simulation progresses.

  19. Heterogeneity and scaling land-atmospheric water and energy fluxes in climate systems

    NASA Technical Reports Server (NTRS)

    Wood, Eric F.

    1993-01-01

    The effects of small-scale heterogeneity in land surface characteristics on the large-scale fluxes of water and energy in land-atmosphere system has become a central focus of many of the climatology research experiments. The acquisition of high resolution land surface data through remote sensing and intensive land-climatology field experiments (like HAPEX and FIFE) has provided data to investigate the interactions between microscale land-atmosphere interactions and macroscale models. One essential research question is how to account for the small scale heterogeneities and whether 'effective' parameters can be used in the macroscale models. To address this question of scaling, three modeling experiments were performed and are reviewed in the paper. The first is concerned with the aggregation of parameters and inputs for a terrestrial water and energy balance model. The second experiment analyzed the scaling behavior of hydrologic responses during rain events and between rain events. The third experiment compared the hydrologic responses from distributed models with a lumped model that uses spatially constant inputs and parameters. The results show that the patterns of small scale variations can be represented statistically if the scale is larger than a representative elementary area scale, which appears to be about 2 - 3 times the correlation length of the process. For natural catchments this appears to be about 1 - 2 sq km. The results concerning distributed versus lumped representations are more complicated. For conditions when the processes are nonlinear, then lumping results in biases; otherwise a one-dimensional model based on 'equivalent' parameters provides quite good results. Further research is needed to fully understand these conditions.

  20. Fuzziness and Heterogeneity of Benthic Metacommunities in a Complex Transitional System

    PubMed Central

    Curiel, Daniele; Cossarini, Gianpiero; Melaku Canu, Donata; Rismondo, Andrea

    2012-01-01

    communities much better than any single property can. Our results also emphasize the importance of considering heterogeneity and fuzziness when working in natural systems. PMID:23285023

  1. SU-E-J-60: Efficient Monte Carlo Dose Calculation On CPU-GPU Heterogeneous Systems

    SciTech Connect

    Xiao, K; Chen, D. Z; Hu, X. S; Zhou, B

    2014-06-01

    Purpose: It is well-known that the performance of GPU-based Monte Carlo dose calculation implementations is bounded by memory bandwidth. One major cause of this bottleneck is the random memory writing patterns in dose deposition, which leads to several memory efficiency issues on GPU such as un-coalesced writing and atomic operations. We propose a new method to alleviate such issues on CPU-GPU heterogeneous systems, which achieves overall performance improvement for Monte Carlo dose calculation. Methods: Dose deposition is to accumulate dose into the voxels of a dose volume along the trajectories of radiation rays. Our idea is to partition this procedure into the following three steps, which are fine-tuned for CPU or GPU: (1) each GPU thread writes dose results with location information to a buffer on GPU memory, which achieves fully-coalesced and atomic-free memory transactions; (2) the dose results in the buffer are transferred to CPU memory; (3) the dose volume is constructed from the dose buffer on CPU. We organize the processing of all radiation rays into streams. Since the steps within a stream use different hardware resources (i.e., GPU, DMA, CPU), we can overlap the execution of these steps for different streams by pipelining. Results: We evaluated our method using a Monte Carlo Convolution Superposition (MCCS) program and tested our implementation for various clinical cases on a heterogeneous system containing an Intel i7 quad-core CPU and an NVIDIA TITAN GPU. Comparing with a straightforward MCCS implementation on the same system (using both CPU and GPU for radiation ray tracing), our method gained 2-5X speedup without losing dose calculation accuracy. Conclusion: The results show that our new method improves the effective memory bandwidth and overall performance for MCCS on the CPU-GPU systems. Our proposed method can also be applied to accelerate other Monte Carlo dose calculation approaches. This research was supported in part by NSF under Grants CCF

  2. Impact of heterogeneous permeability distribution on the groundwater flow systems of a small sedimentary basin

    NASA Astrophysics Data System (ADS)

    Zech, Alraune; Zehner, Björn; Kolditz, Olaf; Attinger, Sabine

    2016-01-01

    Ground water flow systems of shallow sedimentary basins are studied in general by analyzing the fluid dynamics at the real world example of the Thuringian Basin. The impact of the permeability distribution and density differences on the flow velocity pattern, the salt concentration, and the temperature distribution is quantified by means of transient coupled simulations of fluid flow, heat, and mass transport processes. Simulations are performed with different permeabilities in the sedimentary layering and heterogeneous permeability distributions as well as with a non-constant fluid density. Three characteristic numbers are useful to describe the effects of permeability on the development of flow systems and subsurface transport: the relation of permeability between aquiclude and aquifer, the variance, and the correlation length of the log-normal permeability distribution. Density dependent flow due to temperature or concentration gradients is of minor importance for the distribution of the flow systems, but can lead to increased mixing dissolution of salt. Thermal convection is in general not present. The dominant driver of groundwater flow is the topography in combination with the permeability distribution. The results obtained for the Thuringian Basin give general insights into the dynamics of a small sedimentary basin due to the representative character of the basin structure as well as the transferability of the settings to other small sedimentary basins.

  3. Cross-correlation spin noise spectroscopy of heterogeneous interacting spin systems

    DOE PAGESBeta

    Roy, Dibyendu; Yang, Luyi; Crooker, Scott A.; Sinitsyn, Nikolai A.

    2015-04-30

    Interacting multi-component spin systems are ubiquitous in nature and in the laboratory. As such, investigations of inter-species spin interactions are of vital importance. Traditionally, they are studied by experimental methods that are necessarily perturbative: e.g., by intentionally polarizing or depolarizing one spin species while detecting the response of the other(s). Here, we describe and demonstrate an alternative approach based on multi-probe spin noise spectroscopy, which can reveal inter-species spin interactions - under conditions of strict thermal equilibrium - by detecting and cross-correlating the stochastic fluctuation signals exhibited by each of the constituent spin species. Specifically, we consider a two-component spinmore » ensemble that interacts via exchange coupling, and we determine cross-correlations between their intrinsic spin fluctuations. The model is experimentally confirmed using “two-color” optical spin noise spectroscopy on a mixture of interacting Rb and Cs vapors. Noise correlations directly reveal the presence of inter-species spin exchange, without ever perturbing the system away from thermal equilibrium. These non-invasive and noise-based techniques should be generally applicable to any heterogeneous spin system in which the fluctuations of the constituent components are detectable.« less

  4. Cross-correlation spin noise spectroscopy of heterogeneous interacting spin systems

    SciTech Connect

    Roy, Dibyendu; Yang, Luyi; Crooker, Scott A.; Sinitsyn, Nikolai A.

    2015-04-30

    Interacting multi-component spin systems are ubiquitous in nature and in the laboratory. As such, investigations of inter-species spin interactions are of vital importance. Traditionally, they are studied by experimental methods that are necessarily perturbative: e.g., by intentionally polarizing or depolarizing one spin species while detecting the response of the other(s). Here, we describe and demonstrate an alternative approach based on multi-probe spin noise spectroscopy, which can reveal inter-species spin interactions - under conditions of strict thermal equilibrium - by detecting and cross-correlating the stochastic fluctuation signals exhibited by each of the constituent spin species. Specifically, we consider a two-component spin ensemble that interacts via exchange coupling, and we determine cross-correlations between their intrinsic spin fluctuations. The model is experimentally confirmed using “two-color” optical spin noise spectroscopy on a mixture of interacting Rb and Cs vapors. Noise correlations directly reveal the presence of inter-species spin exchange, without ever perturbing the system away from thermal equilibrium. These non-invasive and noise-based techniques should be generally applicable to any heterogeneous spin system in which the fluctuations of the constituent components are detectable.

  5. A dimensionally-heterogeneous closed-loop model for the cardiovascular system and its applications.

    PubMed

    Blanco, P J; Feijóo, R A

    2013-05-01

    In the present work a computational model of the entire cardiovascular system is developed using heterogeneous mathematical representations. This model integrates different levels of detail for the blood circulation. The arterial tree is described by a one dimensional model in order to simulate the wave propagation phenomena that take place at the larger arterial vessels. The inflow and outflow locations of this 1D model are coupled with lumped parameter descriptions of the remainder part of the circulatory system, closing the loop. The four cardiac valves are considered using a valve model which allows for stenoses and regurgitation phenomena. In addition, full 3D geometrical models of arterial districts are embedded in this closed-loop circuit to model the local blood flow in specific vessels. This kind of detailed closed-loop network for the cardiovascular system allows hemodynamics analyses of patient-specific arterial district, delivering naturally the appropriate boundary conditions for different cardiovascular scenarios. An example of application involving the effect of aortic insufficiency on the local hemodynamics of a cerebral aneurism is provided as a motivation to reproduce, through numerical simulation, the hemodynamic environment in patients suffering from infective endocarditis and mycotic aneurisms. The need for incorporating homeostatic control mechanisms is also discussed in view of the large sensitivity observed in the results, noting that this kind of integrative modeling allows such incorporation. PMID:22902782

  6. Incorporating MRI structural information into bioluminescence tomography: system, heterogeneous reconstruction and in vivo quantification

    PubMed Central

    Zhang, Jun; Chen, Duofang; Liang, Jimin; Xue, Huadan; Lei, Jing; Wang, Qin; Chen, Dongmei; Meng, Ming; Jin, Zhengyu; Tian, Jie

    2014-01-01

    Combining two or more imaging modalities to provide complementary information has become commonplace in clinical practice and in preclinical and basic biomedical research. By incorporating the structural information provided by computed tomography (CT) or magnetic resonance imaging (MRI), the ill poseness nature of bioluminescence tomography (BLT) can be reduced significantly, thus improve the accuracies of reconstruction and in vivo quantification. In this paper, we present a small animal imaging system combining multi-view and multi-spectral BLT with MRI. The independent MRI-compatible optical device is placed at the end of the clinical MRI scanner. The small animal is transferred between the light tight chamber of the optical device and the animal coil of MRI via a guide rail during the experiment. After the optical imaging and MRI scanning procedures are finished, the optical images are mapped onto the MRI surface by interactive registration between boundary of optical images and silhouette of MRI. Then, incorporating the MRI structural information, a heterogeneous reconstruction algorithm based on finite element method (FEM) with L 1 normalization is used to reconstruct the position, power and region of the light source. In order to validate the feasibility of the system, we conducted experiments of nude mice model implanted with artificial light source and quantitative analysis of tumor inoculation model with MDA-231-GFP-luc. Preliminary results suggest the feasibility and effectiveness of the prototype system. PMID:24940545

  7. IRON-60 HETEROGENEITY AND INCOMPLETE ISOTOPE MIXING IN THE EARLY SOLAR SYSTEM

    SciTech Connect

    Quitte, Ghylaine; Markowski, Agnes; Latkoczy, Christopher; Gabriel, Aron; Pack, Andreas

    2010-09-10

    Short-lived radionuclides (e.g., {sup 26}Al, {sup 53}Mn, {sup 60}Fe, {sup 182}Hf) are widely used to refine the chronology of the early solar system. They provide chronological information, however, only if they were homogeneously distributed in the source region of the objects under scrutiny at the time of their formation. With the high level of precision now achieved on isotopic measurements, very short time intervals can in principle be resolved and a precise evaluation of the initial homogeneity degree becomes increasingly crucial. High-precision nickel isotope data for differentiated meteorites (angrites, ureilites) and chondritic (CB) components allow us to test the initial distribution of radioactive {sup 60}Fe and stable Ni isotopes. Although these meteorites appear to have formed nearly contemporaneously, they yield variable initial {sup 60}Fe/{sup 56}Fe ratios. Besides, the CB metal nodules and ureilite silicates show nucleosynthetic anomalies. The new data presented here do not confirm the recently inferred late injection of {sup 60}Fe into the protoplanetary disk. Instead, live {sup 60}Fe was present, but heterogeneously distributed, from the start of the solar system, revealing an incomplete mixing of material from various nucleosynthetic sources and restricting the use of the {sup 60}Fe-{sup 60}Ni system as a chronometer.

  8. Cross-correlation spin noise spectroscopy of heterogeneous interacting spin systems

    NASA Astrophysics Data System (ADS)

    Roy, Dibyendu; Yang, Luyi; Crooker, Scott A.; Sinitsyn, Nikolai A.

    2015-04-01

    Interacting multi-component spin systems are ubiquitous in nature and in the laboratory. As such, investigations of inter-species spin interactions are of vital importance. Traditionally, they are studied by experimental methods that are necessarily perturbative: e.g., by intentionally polarizing or depolarizing one spin species while detecting the response of the other(s). Here, we describe and demonstrate an alternative approach based on multi-probe spin noise spectroscopy, which can reveal inter-species spin interactions - under conditions of strict thermal equilibrium - by detecting and cross-correlating the stochastic fluctuation signals exhibited by each of the constituent spin species. Specifically, we consider a two-component spin ensemble that interacts via exchange coupling, and we determine cross-correlations between their intrinsic spin fluctuations. The model is experimentally confirmed using ``two-color'' optical spin noise spectroscopy on a mixture of interacting Rb and Cs vapors. Noise correlations directly reveal the presence of inter-species spin exchange, without ever perturbing the system away from thermal equilibrium. These non-invasive and noise-based techniques should be generally applicable to any heterogeneous spin system in which the fluctuations of the constituent components are detectable.

  9. Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs

    NASA Astrophysics Data System (ADS)

    Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

    2016-02-01

    Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries.

  10. Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs.

    PubMed

    Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

    2016-01-01

    Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries. PMID:26899876

  11. Computer-aided multiple-head 3D printing system for printing of heterogeneous organ/tissue constructs

    PubMed Central

    Jung, Jin Woo; Lee, Jung-Seob; Cho, Dong-Woo

    2016-01-01

    Recently, much attention has focused on replacement or/and enhancement of biological tissues via the use of cell-laden hydrogel scaffolds with an architecture that mimics the tissue matrix, and with the desired three-dimensional (3D) external geometry. However, mimicking the heterogeneous tissues that most organs and tissues are formed of is challenging. Although multiple-head 3D printing systems have been proposed for fabricating heterogeneous cell-laden hydrogel scaffolds, to date only the simple exterior form has been realized. Here we describe a computer-aided design and manufacturing (CAD/CAM) system for this application. We aim to develop an algorithm to enable easy, intuitive design and fabrication of a heterogeneous cell-laden hydrogel scaffolds with a free-form 3D geometry. The printing paths of the scaffold are automatically generated from the 3D CAD model, and the scaffold is then printed by dispensing four materials; i.e., a frame, two kinds of cell-laden hydrogel and a support. We demonstrated printing of heterogeneous tissue models formed of hydrogel scaffolds using this approach, including the outer ear, kidney and tooth tissue. These results indicate that this approach is particularly promising for tissue engineering and 3D printing applications to regenerate heterogeneous organs and tissues with tailored geometries to treat specific defects or injuries. PMID:26899876

  12. M{sub 1-x}[W{sub 2}O{sub 2}X{sub 6}] with M=K{sup +}, Tl{sup +}, Ag{sup +}, Hg{sup 2+}, Pb{sup 2+}; X=Cl, Br-A class of mixed valence tungsten (IV,V) compounds with layered structures, W-W bonds and high conductivity

    SciTech Connect

    Beck, Johannes . E-mail: j.beck@uni-bonn.de; Kusterer, Christian; Hoffmann, Rolf-Dieter; Poettgen, Rainer

    2006-08-15

    The crystal structure of WOCl{sub 3}, determined on the basis of powder diffraction data (tetragonal, P4{sub 2}/mnm, a=10.6856(6), c=3.8537(2)), is isotypic to WOI{sub 3} and contains one-dimensional strands of edge-sharing double-octahedral W{sub 2}O{sub 4/2}Cl{sub 6} groups connected via common corners in trans position. A W-W bond of 2.99A is present within the planar W{sub 2}Cl{sub 6} groups. A series of non-stochiometric, mixed valence W(IV,V) compounds M{sub 1-x}[W{sub 2}O{sub 2}Cl{sub 6}] can be obtained from WOCl{sub 3} by reaction with metal halides (TlCl, KCl, PbCl{sub 2}) or by reaction of elemental Hg with WOCl{sub 4}. All were characterized by single crystal structure determinations and EDX measurements (Tl{sub 0.981(2)}[W{sub 2}O{sub 2}Cl{sub 6}]: monoclinic, C2/m, a=12.7050(4), b=3.7797(1), c=10.5651(3)A, {beta}=107.656(1){sup o}; K{sub 0.84(2)}[W{sub 2}O{sub 2}Cl{sub 6}]: monoclinic, C2/m, a=12.812(3), b=3.7779(6), c=10.196(3)A, {beta}=107.422(8){sup o}; Pb{sub 0.549(3)}[W{sub 2}O{sub 2}Cl{sub 6}]: orthorhombic, Immm,a=3.7659(1), b=9.8975(4), c=12.1332(6)A; Hg{sub 0.554(6)}[W{sub 2}O{sub 2}Cl{sub 6}]: monoclinic, C2/m, a=12.8361(8), b=3.7622(3), c=10.2581(9)A, {beta}=113.645(3){sup o}). Two representatives of this family of compounds have already been reported: Na[W{sub 2}O{sub 2}Br{sub 6}] [Y.-Q. Zhang, K. Peters, H.G. von Schnering, Z. Anorg. Allg. Chem. 624 (1998) 1415-1418] and Ag{sub 0.74}[W{sub 2}O{sub 2}Br{sub 6}] [S. Imhaine, C. Perrin, M. Sergent, Mat. Res. Bull. 33 (1998) 927-933]. The Ag containing compound can be obtained from elemental Ag and WOBr{sub 3}. The crystal structure, originally reported in the triclinic system, was redetermined and shown to be monoclinic with space group C2/m (a=13.7338(10), b=3.7769(3), c=10.7954(9)A, {beta}=112.401(3){sup o}). The crystal structures of these compounds are in close relationship to the structure of WOCl{sub 3} and all contain W{sub 2}O{sub 4/2}X{sub 6} (X=Cl, Br) double strands with the mono

  13. Next Generation Workload Management System For Big Data on Heterogeneous Distributed Computing

    NASA Astrophysics Data System (ADS)

    Klimentov, A.; Buncic, P.; De, K.; Jha, S.; Maeno, T.; Mount, R.; Nilsson, P.; Oleynik, D.; Panitkin, S.; Petrosyan, A.; Porter, R. J.; Read, K. F.; Vaniachine, A.; Wells, J. C.; Wenaus, T.

    2015-05-01

    The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS and ALICE are the largest collaborations ever assembled in the sciences and are at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, both experiments rely on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System (WMS) for managing the workflow for all data processing on hundreds of data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. The scale is demonstrated by the following numbers: PanDA manages O(102) sites, O(105) cores, O(108) jobs per year, O(103) users, and ATLAS data volume is O(1017) bytes. In 2013 we started an ambitious program to expand PanDA to all available computing resources, including opportunistic use of commercial and academic clouds and Leadership Computing Facilities (LCF). The project titled ‘Next Generation Workload Management and Analysis System for Big Data’ (BigPanDA) is funded by DOE ASCR and HEP. Extending PanDA to clouds and LCF presents new challenges in managing heterogeneity and supporting workflow. The BigPanDA project is underway to setup and tailor PanDA at the Oak Ridge Leadership Computing Facility (OLCF) and at the National Research Center "Kurchatov Institute" together with ALICE distributed computing and ORNL computing professionals. Our approach to integration of HPC platforms at the OLCF and elsewhere is to reuse, as much as possible, existing components of the PanDA system. We

  14. Next Generation Workload Management System For Big Data on Heterogeneous Distributed Computing

    DOE PAGESBeta

    Klimentov, A.; Buncic, P.; De, K.; Jha, S.; Maeno, T.; Mount, R.; Nilsson, P.; Oleynik, D.; Panitkin, S.; Petrosyan, A.; et al

    2015-05-22

    The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS and ALICE are the largest collaborations ever assembled in the sciences and are at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, both experiments rely on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Managementmore » System (WMS) for managing the workflow for all data processing on hundreds of data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. The scale is demonstrated by the following numbers: PanDA manages O(102) sites, O(105) cores, O(108) jobs per year, O(103) users, and ATLAS data volume is O(1017) bytes. In 2013 we started an ambitious program to expand PanDA to all available computing resources, including opportunistic use of commercial and academic clouds and Leadership Computing Facilities (LCF). The project titled 'Next Generation Workload Management and Analysis System for Big Data' (BigPanDA) is funded by DOE ASCR and HEP. Extending PanDA to clouds and LCF presents new challenges in managing heterogeneity and supporting workflow. The BigPanDA project is underway to setup and tailor PanDA at the Oak Ridge Leadership Computing Facility (OLCF) and at the National Research Center "Kurchatov Institute" together with ALICE distributed computing and ORNL computing professionals. Our approach to integration of HPC platforms at the OLCF and elsewhere is to reuse, as much as possible, existing components of the PanDA system

  15. Next Generation Workload Management System For Big Data on Heterogeneous Distributed Computing

    SciTech Connect

    Klimentov, A.; Buncic, P.; De, K.; Jha, S.; Maeno, T.; Mount, R.; Nilsson, P.; Oleynik, D.; Panitkin, S.; Petrosyan, A.; Porter, R. J.; Read, K. F.; Vaniachine, A.; Wells, J. C.; Wenaus, T.

    2015-05-22

    The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS and ALICE are the largest collaborations ever assembled in the sciences and are at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, both experiments rely on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System (WMS) for managing the workflow for all data processing on hundreds of data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. The scale is demonstrated by the following numbers: PanDA manages O(102) sites, O(105) cores, O(108) jobs per year, O(103) users, and ATLAS data volume is O(1017) bytes. In 2013 we started an ambitious program to expand PanDA to all available computing resources, including opportunistic use of commercial and academic clouds and Leadership Computing Facilities (LCF). The project titled 'Next Generation Workload Management and Analysis System for Big Data' (BigPanDA) is funded by DOE ASCR and HEP. Extending PanDA to clouds and LCF presents new challenges in managing heterogeneity and supporting workflow. The BigPanDA project is underway to setup and tailor PanDA at the Oak Ridge Leadership Computing Facility (OLCF) and at the National Research Center "Kurchatov Institute" together with ALICE distributed computing and ORNL computing professionals. Our approach to integration of HPC platforms at the OLCF and elsewhere is to reuse, as much as

  16. 3D heterogeneous sensor system on a chip for defense and security applications

    NASA Astrophysics Data System (ADS)

    Bhansali, Shekhar; Chapman, Glenn H.; Friedman, Eby G.; Ismail, Yehea; Mukund, P. R.; Tebbe, Dennis; Jain, Vijay K.

    2004-09-01

    This paper describes a new concept for ultra-small, ultra-compact, unattended multi-phenomenological sensor systems for rapid deployment, with integrated classification-and-decision-information extraction capability from a sensed environment. We discuss a unique approach, namely a 3-D Heterogeneous System on a Chip (HSoC) in order to achieve a minimum 10X reduction in weight, volume, and power and a 10X or greater increase in capability and reliability -- over the alternative planar approaches. These gains will accrue from (a) the avoidance of long on-chip interconnects and chip-to-chip bonding wires, and (b) the cohabitation of sensors, preprocessing analog circuitry, digital logic and signal processing, and RF devices in the same compact volume. A specific scenario is discussed in detail wherein a set of four types of sensors, namely an array of acoustic and seismic sensors, an active pixel sensor array, and an uncooled IR imaging array are placed on a common sensor plane. The other planes include an analog plane consisting of transductors and A/D converters. The digital processing planes provide the necessary processing and intelligence capability. The remaining planes provide for wireless communications/networking capability. When appropriate, this processing and decision-making will be accomplished on a collaborative basis among the distributed sensor nodes through a wireless network.

  17. Effects of dispersal on total biomass in a patchy, heterogeneous system: Analysis and experiment.

    PubMed

    Zhang, Bo; Liu, Xin; DeAngelis, D L; Ni, Wei-Ming; Wang, G Geoff

    2015-06-01

    An intriguing recent result from mathematics is that a population diffusing at an intermediate rate in an environment in which resources vary spatially will reach a higher total equilibrium biomass than the population in an environment in which the same total resources are distributed homogeneously. We extended the current mathematical theory to apply to logistic growth and also showed that the result applies to patchy systems with dispersal among patches, both for continuous and discrete time. This allowed us to make specific predictions, through simulations, concerning the biomass dynamics, which were verified by a laboratory experiment. The experiment was a study of biomass growth of duckweed (Lemna minor Linn.), where the resources (nutrients added to water) were distributed homogeneously among a discrete series of water-filled containers in one treatment, and distributed heterogeneously in another treatment. The experimental results showed that total biomass peaked at an intermediate, relatively low, diffusion rate, higher than the total carrying capacity of the system and agreeing with the simulation model. The implications of the experiment to dynamics of source, sink, and pseudo-sink dynamics are discussed. PMID:25817196

  18. Structures of heterogeneous systems determined using XFEL pulses in the face of radiation damage

    NASA Astrophysics Data System (ADS)

    Young, Linda; Ho, Phay; Knight, Chris; Bostedt, Christoph; Faigl, Gyula; Tegze, Miklos

    2016-05-01

    Intense, femtosecond x-ray free-electron laser pulses are a promising tool for studying the structure and dynamics of complex systems at atomic resolution. Our previous efforts, using an atomistic quantum/classical model to track the dynamical evolution of ions and electrons throughout a femtosecond x-ray pulse and out to picosecond timescales, focused on quantifying the effects of radiation damage on homogeneous rare gas clusters for imaging applications in an ideal situation. In these studies, the entire 3D Q-space scattering pattern was computed and available for reconstruction of the initial structure. However, a realistic representation of an experiment would feature a collection of noisy 2D scattering patterns, from which orientation would first be required to generate the 3D Q-space distribution from which solution of the phase problem and reconstruction would then proceed. We will present the first results of these efforts on heterogeneous systems. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

  19. Discretionary access control in a heterogeneous distributed data base management system

    SciTech Connect

    Wang, C.Y.

    1986-01-01

    An important technical problem in building a distributed database management system (DDBMS) is access control which prevents unauthorized access or malicious destruction of a database. Consider a DDBMS that uses a uniform global data model to integrate the local schemes of existing DBMSs at the sites of a network. The local DBMSs are unchanged, and the DDBMS is implemented as a module on top of the existing DBMSs at each site. The DBMS at each site is expected to retain its autonomy. That is, the local DBMS at each site maintains control of the data stored at that site. Each local DBMS decides for itself if a user (of the local DBMS or of the DDBMS) may access the data it manages. The design of the access control system for the database in such an environment presents several problems. First, the DBMSs at different sites may have different and incompatible access control mechanisms. Second, queries involving data from multiple sites must be processed by the access control mechanisms of multiple and possible different local DBMSs. Coordinating the access control mechanisms of these DBMSs to provide a consistent access control facility to the users of the heterogeneous DDBMS is a difficult task. This research discusses the problem described above. A general architecture for a DDBMS was developed. Data abstraction techniques were adapted to specify the architecture. A formal verification for the specification was completed.

  20. Biologically-inspired approaches for self-organization, adaptation, and collaboration of heterogeneous autonomous systems

    NASA Astrophysics Data System (ADS)

    Steinberg, Marc

    2011-06-01

    This paper presents a selective survey of theoretical and experimental progress in the development of biologicallyinspired approaches for complex surveillance and reconnaissance problems with multiple, heterogeneous autonomous systems. The focus is on approaches that may address ISR problems that can quickly become mathematically intractable or otherwise impractical to implement using traditional optimization techniques as the size and complexity of the problem is increased. These problems require dealing with complex spatiotemporal objectives and constraints at a variety of levels from motion planning to task allocation. There is also a need to ensure solutions are reliable and robust to uncertainty and communications limitations. First, the paper will provide a short introduction to the current state of relevant biological research as relates to collective animal behavior. Second, the paper will describe research on largely decentralized, reactive, or swarm approaches that have been inspired by biological phenomena such as schools of fish, flocks of birds, ant colonies, and insect swarms. Next, the paper will discuss approaches towards more complex organizational and cooperative mechanisms in team and coalition behaviors in order to provide mission coverage of large, complex areas. Relevant team behavior may be derived from recent advances in understanding of the social and cooperative behaviors used for collaboration by tens of animals with higher-level cognitive abilities such as mammals and birds. Finally, the paper will briefly discuss challenges involved in user interaction with these types of systems.

  1. System Miniaturization Via Heterogeneous Integration of Electronic Devices for Deep Space Missions

    NASA Technical Reports Server (NTRS)

    DelCastillo, L.; Schatzel, D. V.; Graber, R. W.; Mottiwala, A.

    2001-01-01

    The scientific devices designed for each of the Outer Planets Program Focuses will likely be groundbreaking not only with respect to their scientific role but also regarding the electronics required to perform such investigations. In the past, the performance of packaged electronics was limited by the components themselves, with minimal influence of the packaging technology. The rapid development of integrated circuit technology, however, has drastically increased the importance of packaging technology in the ultimate performance of devices. If not carefully considered in the overall design, the packaging may become the limiting factor in the operation of the system. Although industry is responsible for several significant accomplishments in the field of electronics packaging, deep space/outer planet missions must take into account additional requirements such as extremely low temperatures, high radiation levels, hermetic sealing, and severe size and weight limitations. Therefore, the present investigation has been designed to meet the needs of NASA's sensor intensive outer planets program by combining (using flip chip technology) an array of devices (including analog, digital, power volt-age, passives, and MEMS) into a miniaturized heterogeneous system and utilizing optical buses to enable autonomy. Additional information is contained in the original extended abstract.

  2. A DAG Scheduling Scheme on Heterogeneous Computing Systems Using Tuple-Based Chemical Reaction Optimization

    PubMed Central

    Jiang, Yuyi; Shao, Zhiqing; Guo, Yi

    2014-01-01

    A complex computing problem can be solved efficiently on a system with multiple computing nodes by dividing its implementation code into several parallel processing modules or tasks that can be formulated as directed acyclic graph (DAG) problems. The DAG jobs may be mapped to and scheduled on the computing nodes to minimize the total execution time. Searching an optimal DAG scheduling solution is considered to be NP-complete. This paper proposed a tuple molecular structure-based chemical reaction optimization (TMSCRO) method for DAG scheduling on heterogeneous computing systems, based on a very recently proposed metaheuristic method, chemical reaction optimization (CRO). Comparing with other CRO-based algorithms for DAG scheduling, the design of tuple reaction molecular structure and four elementary reaction operators of TMSCRO is more reasonable. TMSCRO also applies the concept of constrained critical paths (CCPs), constrained-critical-path directed acyclic graph (CCPDAG) and super molecule for accelerating convergence. In this paper, we have also conducted simulation experiments to verify the effectiveness and efficiency of TMSCRO upon a large set of randomly generated graphs and the graphs for real world problems. PMID:25143977

  3. Effects of dispersal on total biomass in a patchy, heterogeneous system: analysis and experiment.

    USGS Publications Warehouse

    Zhang, Bo; Liu, Xin; DeAngelis, Donald L.; Ni, Wei-Ming; Wang, G Geoff

    2015-01-01

    An intriguing recent result from mathematics is that a population diffusing at an intermediate rate in an environment in which resources vary spatially will reach a higher total equilibrium biomass than the population in an environment in which the same total resources are distributed homogeneously. We extended the current mathematical theory to apply to logistic growth and also showed that the result applies to patchy systems with dispersal among patches, both for continuous and discrete time. This allowed us to make specific predictions, through simulations, concerning the biomass dynamics, which were verified by a laboratory experiment. The experiment was a study of biomass growth of duckweed (Lemna minor Linn.), where the resources (nutrients added to water) were distributed homogeneously among a discrete series of water-filled containers in one treatment, and distributed heterogeneously in another treatment. The experimental results showed that total biomass peaked at an intermediate, relatively low, diffusion rate, higher than the total carrying capacity of the system and agreeing with the simulation model. The implications of the experiment to dynamics of source, sink, and pseudo-sink dynamics are discussed.

  4. Heterogeneity and scaling in soil-vegetation atmosphere systems: implications for pattern analysis (Invited)

    NASA Astrophysics Data System (ADS)

    Pachepsky, Y. A.

    2009-12-01

    Advances in sensor physics and technology create opportunities for explicit consideration of patterns in soil-vegetation-atmosphere systems (SVAS). The purpose of this talk is to provoke discussion on the current status of pattern analysis and interpretation in SVAS. The explicit consideration of patterns requires observations and analysis at scales that are both coarser and finer than the scale of interest. Within-scale scaling relationships are often observed in SVAS components. However, direct scaling relationships have not been discovered between scales, possibly because the different scales provide different types of information about the SVAS, use different variables to characterize SVAS, and exhibit different variability of the system. To transcend the scales, models are needed that explicitly treat the fine-scale heterogeneity and rare occurrences that control processes at the coarser scale. As patterns are generated from simulations and or/or observations, methods are needed for pattern characterization and comparison. One promising direction here is the symbolic representation of patterns which leads to the exploitation of methods developed in the bioinformatics community. Examples drawn from soil hydrology and micrometeorology will be used in illustrations to make the argument that observation and analysis of patterns is the important part of understanding and quantifying relationships between structure, functioning and self-organization in SVAS and their components.

  5. Effect of geometry on concentration polarization in realistic heterogeneous permselective systems

    NASA Astrophysics Data System (ADS)

    Green, Yoav; Shloush, Shahar; Yossifon, Gilad

    2014-04-01

    This study extends previous analytical solutions of concentration polarization occurring solely in the depleted region, to the more realistic geometry consisting of a three-dimensional (3D) heterogeneous ion-permselective medium connecting two opposite microchambers (i.e., a three-layer system). Under the local electroneutrality approximation, the separation of variable methods is used to derive an analytical solution of the electrodiffusive problem for the two opposing asymmetric microchambers. The assumption of an ideal permselective medium allows for the analytic calculation of the 3D concentration and electric potential distributions as well as a current-voltage relation. It is shown that any asymmetry in the microchamber geometries will result in current rectification. Moreover, it is demonstrated that for non-negligible microchamber resistances, the conductance does not exhibit the expected saturation at low concentrations but instead shows a continuous decrease. The results are intended to facilitate a more direct comparison between theory and experiments, as now the voltage drop is across a realistic 3D and three-layer system.

  6. The tsunami service bus, an integration platform for heterogeneous sensor systems

    NASA Astrophysics Data System (ADS)

    Haener, R.; Waechter, J.; Kriegel, U.; Fleischer, J.; Mueller, S.

    2009-04-01

    components remain unchanged, components can be maintained and evolved independently on each other and service functionality as a whole can be reused. In GITEWS the functional integration pattern was adopted by applying the principles of an Enterprise Service Bus (ESB) as a backbone. Four services provided by the so called Tsunami Service Bus (TSB) which are essential for early warning systems are realized compliant to services specified within the Sensor Web Enablement (SWE) initiative of the Open Geospatial Consortium (OGC). 3. ARCHITECTURE The integration platform was developed to access proprietary, heterogeneous sensor data and to provide them in a uniform manner for further use. Its core, the TSB provides both a messaging-backbone and -interfaces on the basis of a Java Messaging Service (JMS). The logical architecture of GITEWS consists of four independent layers: • A resource layer where physical or virtual sensors as well as data or model storages provide relevant measurement-, event- and analysis-data: Utilizable for the TSB are any kind of data. In addition to sensors databases, model data and processing applications are adopted. SWE specifies encoding both to access and to describe these data in a comprehensive way: 1. Sensor Model Language (SensorML): Standardized description of sensors and sensor data 2. Observations and Measurements (O&M): Model and encoding of sensor measurements • A service layer to collect and conduct data from heterogeneous and proprietary resources and provide them via standardized interfaces: The TSB enables interaction with sensors via the following services: 1. Sensor Observation Service (SOS): Standardized access to sensor data 2. Sensor Planning Service (SPS): Controlling of sensors and sensor networks 3. Sensor Alert Service (SAS): Active sending of data if defined events occur 4. Web Notification Service (WNS): Conduction of asynchronous dialogues between services • An orchestration layer where atomic services are composed and

  7. Deep graphs—A general framework to represent and analyze heterogeneous complex systems across scales

    NASA Astrophysics Data System (ADS)

    Traxl, Dominik; Boers, Niklas; Kurths, Jürgen

    2016-06-01

    Network theory has proven to be a powerful tool in describing and analyzing systems by modelling the relations between their constituent objects. Particularly in recent years, a great progress has been made by augmenting "traditional" network theory in order to account for the multiplex nature of many networks, multiple types of connections between objects, the time-evolution of networks, networks of networks and other intricacies. However, existing network representations still lack crucial features in order to serve as a general data analysis tool. These include, most importantly, an explicit association of information with possibly heterogeneous types of objects and relations, and a conclusive representation of the properties of groups of nodes as well as the interactions between such groups on different scales. In this paper, we introduce a collection of definitions resulting in a framework that, on the one hand, entails and unifies existing network representations (e.g., network of networks and multilayer networks), and on the other hand, generalizes and extends them by incorporating the above features. To implement these features, we first specify the nodes and edges of a finite graph as sets of properties (which are permitted to be arbitrary mathematical objects). Second, the mathematical concept of partition lattices is transferred to the network theory in order to demonstrate how partitioning the node and edge set of a graph into supernodes and superedges allows us to aggregate, compute, and allocate information on and between arbitrary groups of nodes. The derived partition lattice of a graph, which we denote by deep graph, constitutes a concise, yet comprehensive representation that enables the expression and analysis of heterogeneous properties, relations, and interactions on all scales of a complex system in a self-contained manner. Furthermore, to be able to utilize existing network-based methods and models, we derive different representations of

  8. Deep graphs-A general framework to represent and analyze heterogeneous complex systems across scales.

    PubMed

    Traxl, Dominik; Boers, Niklas; Kurths, Jürgen

    2016-06-01

    Network theory has proven to be a powerful tool in describing and analyzing systems by modelling the relations between their constituent objects. Particularly in recent years, a great progress has been made by augmenting "traditional" network theory in order to account for the multiplex nature of many networks, multiple types of connections between objects, the time-evolution of networks, networks of networks and other intricacies. However, existing network representations still lack crucial features in order to serve as a general data analysis tool. These include, most importantly, an explicit association of information with possibly heterogeneous types of objects and relations, and a conclusive representation of the properties of groups of nodes as well as the interactions between such groups on different scales. In this paper, we introduce a collection of definitions resulting in a framework that, on the one hand, entails and unifies existing network representations (e.g., network of networks and multilayer networks), and on the other hand, generalizes and extends them by incorporating the above features. To implement these features, we first specify the nodes and edges of a finite graph as sets of properties (which are permitted to be arbitrary mathematical objects). Second, the mathematical concept of partition lattices is transferred to the network theory in order to demonstrate how partitioning the node and edge set of a graph into supernodes and superedges allows us to aggregate, compute, and allocate information on and between arbitrary groups of nodes. The derived partition lattice of a graph, which we denote by deep graph, constitutes a concise, yet comprehensive representation that enables the expression and analysis of heterogeneous properties, relations, and interactions on all scales of a complex system in a self-contained manner. Furthermore, to be able to utilize existing network-based methods and models, we derive different representations of

  9. An Efficient Referencing And Sample Positioning System To Investigate Heterogeneous Substances With Combined Microfocused Synchrotron X-ray Techniques

    SciTech Connect

    Spangenberg, Thomas; Goettlicher, Joerg; Steininger, Ralph

    2009-01-29

    A referencing and sample positioning system has been developed to transfer object positions measured with an offline microscope to a synchrotron experimental station. The accuracy should be sufficient to deal with heterogeneous samples on micrometer scale. Together with an online fluorescence mapping visualisation the optical alignment helps to optimize measuring procedures for combined microfocused X-ray techniques.

  10. PLANETARY-SCALE STRONTIUM ISOTOPIC HETEROGENEITY AND THE AGE OF VOLATILE DEPLETION OF EARLY SOLAR SYSTEM MATERIALS

    SciTech Connect

    Moynier, Frederic; Podosek, Frank A.; Day, James M. D.; Okui, Wataru; Yokoyama, Tetsuya; Bouvier, Audrey; Walker, Richard J. E-mail: fap@levee.wustl.edu E-mail: rjwalker@umd.edu E-mail: tetsuya.yoko@geo.titech.ac.jp

    2012-10-10

    Isotopic anomalies in planetary materials reflect both early solar nebular heterogeneity inherited from presolar stellar sources and processes that generated non-mass-dependent isotopic fractionations. The characterization of isotopic variations in heavy elements among early solar system materials yields important insight into the stellar environment and formation of the solar system, and about initial isotopic ratios relevant to long-term chronological applications. One such heavy element, strontium, is a central element in the geosciences due to wide application of the long-lived {sup 87}Rb-{sup 87}Sr radioactive as a chronometer. We show that the stable isotopes of Sr were heterogeneously distributed at both the mineral scale and the planetary scale in the early solar system, and also that the Sr isotopic heterogeneities correlate with mass-independent oxygen isotope variations, with only CI chondrites plotting outside of this correlation. The correlation implies that most solar system material formed by mixing of at least two isotopically distinct components: a CV-chondrite-like component and an O-chondrite-like component, and possibly a distinct CI-chondrite-like component. The heterogeneous distribution of Sr isotopes may indicate that variations in initial {sup 87}Sr/{sup 86}Sr of early solar system materials reflect isotopic heterogeneity instead of having chronological significance, as interpreted previously. For example, given the differences in {sup 84}Sr/{sup 86}Sr between calcium aluminum inclusions and eucrites ({epsilon}{sup 84}Sr > 2), the difference in age between these materials would be {approx}6 Ma shorter than previously interpreted, placing the Sr chronology in agreement with other long- and short-lived isotope systems, such as U-Pb and Mn-Cr.

  11. Conformance testing strategies for DICOM protocols in a heterogenous communications system

    NASA Astrophysics Data System (ADS)

    Meyer, Ralph; Hewett, Andrew J.; Cordonnier, Emmanuel; Piqueras, Joachim; Jensch, Peter F.

    1995-05-01

    The goal of the DICOM standard is to define a standard network interface and data model for imaging devices from various vendors. It shall facilitate the development and integration of information systems and picture archiving and communication systems (PACS) in a networked environment. Current activities in Oldenburg, Germany include projects to establish cooperative work applications for radiological purposes, comprising (joined) text, data, signal and image communications, based on narrowband ISDN and ATM communication for regional and Pan European applications. In such a growing and constantly changing environment it is vital to have a solid and implementable plan to bring standards in operation. A communication standard alone cannot ensure interoperability between different vendor implementations. Even DICOM does not specify implementation-specific requirements nor does it specify a testing procedure to assess an implementation's conformance to the standard. The conformance statements defined in the DICOM standard only allow a user to determine which optional components are supported by the implementation. The goal of our work is to build a conformance test suite for DICOM. Conformance testing can aid to simplify and solve problems with multivendor systems. It will check a vendor's implementation against the DICOM standard and state the found subset of functionality. The test suite will be built in respect to the ISO 9646 Standard (OSI-Conformance Testing Methodology and Framework) which is a standard devoted to the subject of conformance testing implementations of Open Systems Interconnection (OSI) standards. For our heterogeneous communication environments we must also consider ISO 9000 - 9004 (quality management and quality assurance) to give the users the confidence in evolving applications.

  12. Identifying functional zones of denitrification in heterogeneous aquifer systems by numerical simulations - a case study

    NASA Astrophysics Data System (ADS)

    Jang, E.; Kalbacher, T.; He, W.; Shao, H.; Schueth, C.; Kolditz, O.

    2014-12-01

    Nitrate contamination in shallow groundwater is still one of the common problems in many countries. Because of its high solubility and anionic nature, nitrate can easily leach through soil and persist in groundwater for decades. High nitrate concentration has been suggested as a major cause of accelerated eutrophication, methemoglobinemia and gastric cancer. There are several factors influencing the fate of nitrate in groundwater system, which is e.g. distribution of N- sources to soil and groundwater, distribution and amount of reactive substances maintaining denitrification, rate of nitrate degradation and its kinetics, and geological characteristics of the aquifer. Nitrate transport and redox transformation processes are closely linked to complex and spatially distributed physical and chemical interaction, therefore it is difficult to predict and quantify in the field and laboratory experiment. Models can play a key role in elucidation of nitrate reduction pathway in groundwater system and in the design and evaluation of field tests to investigate in situ remediation technologies as well. The goal of the current study is to predict groundwater vulnerability to nitrate, to identify functional zones of denitrification in heterogeneous aquifer systems and to describe the uncertainty of the predictions due to scale effects. For this aim, we developed a kinetic model using multi-component mass transport code OpenGeoSys coupling with IPhreeqc module of the geochemical solver PHREEQC. The developed model included sequential aerobic and nitrate-based respiration, multi-Monod kinetics, multi-species biogeochemical reactions, and geological characteristics of the groundwater aquifer. Moreover water-rock interaction such as secondary mineral precipitation was also included in this model. In this presentation, we focused on the general modelling approach and present the simulation results of nitrate transport simulation in a hypothetical aquifer systems based on data from

  13. A forensics-based approach for assessing incipient heterogeneity of a hydrologic system.

    NASA Astrophysics Data System (ADS)

    Alves Meira Neto, A.; Matos, K. A.; Wang, Y.; Troch, P. A. A.; Chorover, J.; Ferré, T. P. A.

    2015-12-01

    Hydrologic systems are far from being static in time. Therefore, the study of the evolution of natural systems along with the investigation of the interactions between hydrology, geochemistry and geophysics can be highly beneficial for improving hydrologic predictions. In this study, a combined hydrologic, geophysical and geochemical approach is proposed to investigate the incipient heterogeneity in a small hydrologic system subject to intensive flux of water through a period of one year. The Mini-LEO is a sloping metallic lysimeter containing 1 m3 of granular basalt, constructed as a smaller scale version of Landscape Evolution Observatory (LEO) artificial hillslopes. The initially pristine soil inside the Mini-LEO had undergone several cycles of irrigation, which might have changed the internal structure of this system, as observed by both hydrometric data and corroborated by studies pointing out to a rapid weathering of the basaltic soil. A forensic approach was proposed, where the Mini-LEO was systematically excavated for the investigation of its initial signs of hydrologic co-evolution. The lysimeter was sub-divided in voxels, for which 100 undisturbed soil samples and fragmented subsamples were collected for further analysis of soil hydraulic properties (saturated hydraulic conductivity and characteristic curve) as well as geochemical composition (elemental dissolution/accumulations and mineralogical transformations). Additionally, electrical resistivity (ER) measurements at different water content were measured for each sample. The results of this study are manifold: The expected geochemical signature will be used for validating current hydro-geochemical models of the Mini-LEO, and the superposition of the geochemical and hydraulic analysis will serve as discriminatory data for the results of geophysical investigation.

  14. Design and Implementation of a VoIP Broadcasting Service over Embedded Systems in a Heterogeneous Network Environment

    PubMed Central

    Lin, Wei-Hsiang; Hsieh, Wen-Bin; Lo, Chien-Chih

    2014-01-01

    As the digitization is integrated into daily life, media including video and audio are heavily transferred over the Internet nowadays. Voice-over-Internet Protocol (VoIP), the most popular and mature technology, becomes the focus attracting many researches and investments. However, most of the existing studies focused on a one-to-one communication model in a homogeneous network, instead of one-to-many broadcasting model among diverse embedded devices in a heterogeneous network. In this paper, we present the implementation of a VoIP broadcasting service on the open source—Linphone—in a heterogeneous network environment, including WiFi, 3G, and LAN networks. The proposed system featuring VoIP broadcasting over heterogeneous networks can be integrated with heterogeneous agile devices, such as embedded devices or mobile phones. VoIP broadcasting over heterogeneous networks can be integrated into modern smartphones or other embedded devices; thus when users run in a traditional AM/FM signal unreachable area, they still can receive the broadcast voice through the IP network. Also, comprehensive evaluations are conducted to verify the effectiveness of the proposed implementation. PMID:25300280

  15. Design and implementation of a VoIP broadcasting service over embedded systems in a heterogeneous network environment.

    PubMed

    Leu, Jenq-Shiou; Lin, Wei-Hsiang; Hsieh, Wen-Bin; Lo, Chien-Chih

    2014-01-01

    As the digitization is integrated into daily life, media including video and audio are heavily transferred over the Internet nowadays. Voice-over-Internet Protocol (VoIP), the most popular and mature technology, becomes the focus attracting many researches and investments. However, most of the existing studies focused on a one-to-one communication model in a homogeneous network, instead of one-to-many broadcasting model among diverse embedded devices in a heterogeneous network. In this paper, we present the implementation of a VoIP broadcasting service on the open source-Linphone-in a heterogeneous network environment, including WiFi, 3G, and LAN networks. The proposed system featuring VoIP broadcasting over heterogeneous networks can be integrated with heterogeneous agile devices, such as embedded devices or mobile phones. VoIP broadcasting over heterogeneous networks can be integrated into modern smartphones or other embedded devices; thus when users run in a traditional AM/FM signal unreachable area, they still can receive the broadcast voice through the IP network. Also, comprehensive evaluations are conducted to verify the effectiveness of the proposed implementation. PMID:25300280

  16. A unique dosing system for the production of OH under high vacuum for the study of environmental heterogeneous reactions

    SciTech Connect

    Brown, Matthew A.; Johanek, Viktor; Hemminger, John C.

    2008-02-15

    A unique dosing system for the production of hydroxyl radicals under high vacuum for the study of environmental heterogeneous reactions is described. Hydroxyl radicals are produced by the photodissociation of a hydrogen peroxide aqueous gas mixture with 254 nm radiation according to the reaction H{sub 2}O{sub 2}+h{nu} (254 nm){yields}OH+OH. Under the conditions of the current design, 0.6% conversion of hydrogen peroxide is expected yielding a hydroxyl number density on the order of 10{sup 10} molecules/cm{sup 3}. The flux distribution of the dosing system is calculated using a Monte Carlo simulation method and compared with the experimentally determined results. The performance of this unique hydroxyl dosing system is demonstrated for the heterogeneous reaction with a solid surface of potassium iodide. Coupling of the hydroxyl radical dosing system to a quantitative surface analysis system should help provide molecular level insight into detailed reaction mechanisms.

  17. Performance analysis of general purpose and digital signal processor kernels for heterogeneous systems-on-chip

    NASA Astrophysics Data System (ADS)

    von Sydow, T.; Blume, H.; Noll, T. G.

    2003-05-01

    Various reasons like technology progress, flexibility demands, shortened product cycle time and shortened time to market have brought up the possibility and necessity to integrate different architecture blocks on one heterogeneous System-on-Chip (SoC). Architecture blocks like programmable processor cores (DSP- and GPP-kernels), embedded FPGAs as well as dedicated macros will be integral parts of such a SoC. Especially programmable architecture blocks and associated optimization techniques are discussed in this contribution. Design space exploration and thus the choice which architecture blocks should be integrated in a SoC is a challenging task. Crucial to this exploration is the evaluation of the application domain characteristics and the costs caused by individual architecture blocks integrated on a SoC. An ATE-cost function has been applied to examine the performance of the aforementioned programmable architecture blocks. Therefore, representative discrete devices have been analyzed. Furthermore, several architecture dependent optimization steps and their effects on the cost ratios are presented.

  18. Determination of migration pathways of DNAPL and dissolved phase volatile organic compounds in heterogeneous aquifer systems

    SciTech Connect

    Lamb, B. ); Prucha, R.

    1993-10-01

    Before an effective ground-water extraction system can be designed, it is essential to determine the distribution of chemicals of concern in ground-water and preferential pathways for chemical migration. At the study site, determining the chemical migration pathways and spatial distribution of chemicals are complicated by the presence of halogenated volatile organic compounds (VOCs) and dense nonaqueous phase liquids (DNAPL) coupled with the heterogeneous nature of the aquifer. DNAPL is denser than ground water and therefore sinks due to gravity while the dissolved components tend to be dominated by regional ground-water advective flow. The study area is a former industrial site. The aquifer is a low permeability unit with thin lenses of sandy material. Dissolved phase chemicals preferentially migrate in these sand units. To determine pathways for the migration of chemicals both laterally and horizontally, borehole lithologic data, hydraulic data, and chemical data were synthesized into a computer database and used as input for graphical illustrations using computer aided drafting (CAD). The CAD software was also used to provide the basis for 2-D and 3-D visualization to interpret field data which aided in development of a detailed conceptual site model and in construction of a numerical ground-water flow model for the site.

  19. Large Scale Tissue Morphogenesis Simulation on Heterogenous Systems Based on a Flexible Biomechanical Cell Model.

    PubMed

    Jeannin-Girardon, Anne; Ballet, Pascal; Rodin, Vincent

    2015-01-01

    The complexity of biological tissue morphogenesis makes in silico simulations of such system very interesting in order to gain a better understanding of the underlying mechanisms ruling the development of multicellular tissues. This complexity is mainly due to two elements: firstly, biological tissues comprise a large amount of cells; secondly, these cells exhibit complex interactions and behaviors. To address these two issues, we propose two tools: the first one is a virtual cell model that comprise two main elements: firstly, a mechanical structure (membrane, cytoskeleton, and cortex) and secondly, the main behaviors exhibited by biological cells, i.e., mitosis, growth, differentiation, molecule consumption, and production as well as the consideration of the physical constraints issued from the environment. An artificial chemistry is also included in the model. This virtual cell model is coupled to an agent-based formalism. The second tool is a simulator that relies on the OpenCL framework. It allows efficient parallel simulations on heterogenous devices such as micro-processors or graphics processors. We present two case studies validating the implementation of our model in our simulator: cellular proliferation controlled by cell signalling and limb growth in a virtual organism. PMID:26451816

  20. Multivariate analysis of the heterogeneous geochemical processes controlling arsenic enrichment in a shallow groundwater system.

    PubMed

    Huang, Shuangbing; Liu, Changrong; Wang, Yanxin; Zhan, Hongbin

    2014-01-01

    The effects of various geochemical processes on arsenic enrichment in a high-arsenic aquifer at Jianghan Plain in Central China were investigated using multivariate models developed from combined adaptive neuro-fuzzy inference system (ANFIS) and multiple linear regression (MLR). The results indicated that the optimum variable group for the AFNIS model consisted of bicarbonate, ammonium, phosphorus, iron, manganese, fluorescence index, pH, and siderite saturation. These data suggest that reductive dissolution of iron/manganese oxides, phosphate-competitive adsorption, pH-dependent desorption, and siderite precipitation could integrally affect arsenic concentration. Analysis of the MLR models indicated that reductive dissolution of iron(III) was primarily responsible for arsenic mobilization in groundwaters with low arsenic concentration. By contrast, for groundwaters with high arsenic concentration (i.e., > 170 μg/L), reductive dissolution of iron oxides approached a dynamic equilibrium. The desorption effects from phosphate-competitive adsorption and the increase in pH exhibited arsenic enrichment superior to that caused by iron(III) reductive dissolution as the groundwater chemistry evolved. The inhibition effect of siderite precipitation on arsenic mobilization was expected to exist in groundwater that was highly saturated with siderite. The results suggest an evolutionary dominance of specific geochemical process over other factors controlling arsenic concentration, which presented a heterogeneous distribution in aquifers. Supplemental materials are available for this article. Go to the publisher's online edition of the Journal of Environmental Science and Health, Part A, to view the supplemental file. PMID:24345245

  1. Local heterogeneities in cardiac systems suppress turbulence by generating multi-armed rotors

    NASA Astrophysics Data System (ADS)

    Zhang, Zhihui; Steinbock, Oliver

    2016-05-01

    Ventricular fibrillation is an extremely dangerous cardiac arrhythmia that is linked to rotating waves of electric activity and chaotically moving vortex lines. These filaments can pin to insulating, cylindrical heterogeneities which swiftly become the new rotation backbone of the local wave field. For thin cylinders, the stabilized rotation is sufficiently fast to repel the free segments of the turbulent filament tangle and annihilate them at the system boundaries. The resulting global wave pattern is periodic and highly ordered. Our cardiac simulations show that also thicker cylinders can establish analogous forms of tachycardia. This process occurs through the spontaneous formation of pinned multi-armed vortices. The observed number of wave arms N depends on the cylinder radius and is associated to stability windows that for N = 2, 3 partially overlap. For N = 1, 2, we find a small gap in which the turbulence is removed but the pinned rotor shows complex temporal dynamics. The relevance of our findings to human cardiology are discussed in the context of vortex pinning to more complex-shaped anatomical features and remodeled myocardium.

  2. Heterogeneous generation of new cells in the adult echinoderm nervous system

    PubMed Central

    Mashanov, Vladimir S.; Zueva, Olga R.; García-Arrarás, José E.

    2015-01-01

    Adult neurogenesis, generation of new functional cells in the mature central nervous system (CNS), has been documented in a number of diverse organisms, ranging from humans to invertebrates. However, the origin and evolution of this phenomenon is still poorly understood for many of the key phylogenetic groups. Echinoderms are one such phylum, positioned as a sister group to chordates within the monophyletic clade Deuterostomia. They are well known for the ability of their adult organs, including the CNS, to completely regenerate after injury. Nothing is known, however, about production of new cells in the nervous tissue under normal physiological conditions in these animals. In this study, we show that new cells are continuously generated in the mature radial nerve cord (RNC) of the sea cucumber Holothuria glaberrima. Importantly, this neurogenic activity is not evenly distributed, but is significantly more extensive in the lateral regions of the RNC than along the midline. Some of the new cells generated in the apical region of the ectoneural neuroepithelium leave their place of origin and migrate basally to populate the neural parenchyma. Gene expression analysis showed that generation of new cells in the adult sea cucumber CNS is associated with transcriptional activity of genes known to be involved in regulation of various aspects of neurogenesis in other animals. Further analysis of one of those genes, the transcription factor Myc, showed that it is expressed, in some, but not all radial glial cells, suggesting heterogeneity of this CNS progenitor cell population in echinoderms. PMID:26441553

  3. Three-dimensional transient hydraulic tomography in a highly heterogeneous glaciofluvial aquifer-aquitard system

    NASA Astrophysics Data System (ADS)

    Berg, Steven J.; Illman, Walter A.

    2011-10-01

    Hydraulic tomography has been proposed as an alternative site characterization method, however, relatively few field scale studies have been attempted. In this paper, we characterize the highly heterogeneous glaciofluvial aquifer-aquitard system at the North Campus Research Site, located at the University of Waterloo, Waterloo, Ontario, Canada using transient hydraulic tomography (THT). In particular, we performed 9 pumping tests in a network of wells to image the hydraulic conductivity (K) and specific storage (Ss) distributions (or tomograms) as well as their uncertainties in three-dimensions using the THT code of J. Zhu and T.-C. J. Yeh (2005). We first performed stochastic inverse modeling of the 9 pumping tests individually to gain insight into the level of detail that can be imaged. Then, we sequentially included 4 of the pumping tests in a THT analysis. The resulting K and Ss tomograms were then validated visually by comparing them to stratigraphy and permeameter K estimates. The K and Ss tomograms were also rigorously assessed through the simulation of all 9 pumping tests and comparing the simulated and observed drawdowns. We find that performing the inversion with multiple pumping tests (i.e., hydraulic tomography) yields improved results when compared to the analysis of individual pumping tests.

  4. Control of synchronization and spiking regularity by heterogenous aperiodic high-frequency signal in coupled excitable systems

    NASA Astrophysics Data System (ADS)

    Qin, Ying-Mei; Wang, Jiang; Men, Cong; Chan, Wai-Lok; Wei, Xi-Le; Deng, Bin

    2013-10-01

    This paper investigates the synchronization and spiking regularity induced by heterogenous aperiodic (HA) signal in coupled excitable FitzHugh-Nagumo systems. We found new nontrivial effects of couplings and HA signals on the firing regularity and synchronization in coupled excitable systems without a periodic external driving. The phenomenon is similar to array enhanced coherence resonance (AECR), and it is shown that AECR-type behavior is not limited to systems driven by noises. It implies that the HA signal may be beneficial for the brain function, which is similar to the role of noise. Furthermore, it is also found that the mean frequencies, the amplitudes and the heterogeneity of HA stimuli can serve as control parameters in modulating spiking regularity and synchronization in coupled excitable systems. These results may be significant for the control of the synchronized firing of the brain in neural diseases like epilepsy.

  5. Development of a phantom to validate high-dose-rate brachytherapy treatment planning systems with heterogeneous algorithms

    SciTech Connect

    Moura, Eduardo S.; Rostelato, Maria Elisa C. M.; Zeituni, Carlos A.

    2015-04-15

    Purpose: This work presents the development of a phantom to verify the treatment planning system (TPS) algorithms used for high-dose-rate (HDR) brachytherapy. It is designed to measure the relative dose in a heterogeneous media. The experimental details used, simulation methods, and comparisons with a commercial TPS are also provided. Methods: To simulate heterogeneous conditions, four materials were used: Virtual Water™ (VM), BR50/50™, cork, and aluminum. The materials were arranged in 11 heterogeneity configurations. Three dosimeters were used to measure the relative response from a HDR {sup 192}Ir source: TLD-100™, Gafchromic{sup ®} EBT3 film, and an Exradin™ A1SL ionization chamber. To compare the results from the experimental measurements, the various configurations were modeled in the PENELOPE/penEasy Monte Carlo code. Images of each setup geometry were acquired from a CT scanner and imported into BrachyVision™ TPS software, which includes a grid-based Boltzmann solver Acuros™. The results of the measurements performed in the heterogeneous setups were normalized to the dose values measured in the homogeneous Virtual Water™ setup and the respective differences due to the heterogeneities were considered. Additionally, dose values calculated based on the American Association of Physicists in Medicine-Task Group 43 formalism were compared to dose values calculated with the Acuros™ algorithm in the phantom. Calculated doses were compared at the same points, where measurements have been performed. Results: Differences in the relative response as high as 11.5% were found from the homogeneous setup when the heterogeneous materials were inserted into the experimental phantom. The aluminum and cork materials produced larger differences than the plastic materials, with the BR50/50™ material producing results similar to the Virtual Water™ results. Our experimental methods agree with the PENELOPE/penEasy simulations for most setups and dosimeters. The

  6. Electronic and Vibrational Properties of Low-Dimensional Heterogeneous Systems: Materials and Device Perspectives

    NASA Astrophysics Data System (ADS)

    Neupane, Mahesh Raj

    Due to the aggressive miniaturization of memory and logic devices, the current technologies based on silicon have nearly reached their ultimate size limit. One method to maintain the trend in device scaling observed by Moore's law is to create a heterostructure from existing materials and utilize the underlying electronic and optical properties. Another radical approach is the conceptualization of a new device design paradigm. The central objective of this thesis is to use both of these approaches to address issues associated with the aggressive scaling of memory and logic devices such as leakage current, leakage power, and minimizing gate oxide thickness and threshold voltage. In the first part of the dissertation, an atomistic, empirical tight binding method was used to perform a systematic investigation of the effect of physical (shape and size), and material dependent (heterogenity and strain) properties on the device related electronic and optical properties of the Germanium (Ge)/Silicon (Si) nanocrystal (NC) or quantum dot (QD). The device parameters pertaining to Ge-core/Si-shell NC-based floating gate memory and optical devices such as confinement energy, retention lifetimes and optical intensities are captured and analyzed. For both the memory and optical device applications, regardless of the shape and size, the Ge-core is found to play an important role in modifying the confinement energy and carrier dynamics. However, the variation in the thickness of outer Si-shell layer had no or minimal effect on the overall device parameters. In the second part of the dissertation, we present a systematic study of the effect of atomistic heterogeneity on the vibrational properties of quasi-2D systems and recently discovered 2D materials such as graphene, while investigating their applicabilities in future devices applications. At first, we investigate the vibrational properties of an experimentally observed misoriented bilayer graphene (MBG) system, a

  7. Climate Change Simulations Predict Altered Biotic Response in a Thermally Heterogeneous Stream System

    PubMed Central

    Westhoff, Jacob T.; Paukert, Craig P.

    2014-01-01

    Climate change is predicted to increase water temperatures in many lotic systems, but little is known about how changes in air temperature affect lotic systems heavily influenced by groundwater. Our objectives were to document spatial variation in temperature for spring-fed Ozark streams in Southern Missouri USA, create a spatially explicit model of mean daily water temperature, and use downscaled climate models to predict the number of days meeting suitable stream temperature for three aquatic species of concern to conservation and management. Longitudinal temperature transects and stationary temperature loggers were used in the Current and Jacks Fork Rivers during 2012 to determine spatial and temporal variability of water temperature. Groundwater spring influence affected river water temperatures in both winter and summer, but springs that contributed less than 5% of the main stem discharge did not affect river temperatures beyond a few hundred meters downstream. A multiple regression model using variables related to season, mean daily air temperature, and a spatial influence factor (metric to account for groundwater influence) was a strong predictor of mean daily water temperature (r2 = 0.98; RMSE = 0.82). Data from two downscaled climate simulations under the A2 emissions scenario were used to predict daily water temperatures for time steps of 1995, 2040, 2060, and 2080. By 2080, peak numbers of optimal growth temperature days for smallmouth bass are expected to shift to areas with more spring influence, largemouth bass are expected to experience more optimal growth days (21 – 317% increase) regardless of spring influence, and Ozark hellbenders may experience a reduction in the number of optimal growth days in areas with the highest spring influence. Our results provide a framework for assessing fine-scale (10 s m) thermal heterogeneity and predict shifts in thermal conditions at the watershed and reach scale. PMID:25356982

  8. A heterogeneous boron distribution in soil influences the poplar root system architecture development

    NASA Astrophysics Data System (ADS)

    Rees, R.; Robinson, B. H.; Hartmann, S.; Lehmann, E.; Schulin, R.

    2009-04-01

    Poplars are well suited for the phytomanagement of boron (B)-contaminated sites, due to their high transpiration rate and tolerance to elevated soil B concentrations. However, the uptake and the fate of B in poplar stands are not well understood. This information is crucial to improve the design of phytomanagement systems, where the primary role of poplars is to reduce B leaching by reducing the water flux through the contaminated material. Like other trace elements, B occurs heterogeneously in soils. Concentrations can differ up to an order of magnitude within centimetres. These gradients affect plant root growth and thus via preferential flow along the roots water and mass transport in soils to ground and surface waters. Generally there are three possible reactions of plant roots to patches with elevated trace element concentrations in soils: indifference, avoidance, or foraging. While avoidance or indifference might seem to be the most obvious strategies, foraging cannot be excluded a priori, because of the high demand of poplars for B compared to other tree species. We aimed to determine the rooting strategies of poplars in soils where B is either homo- or heterogeneously distributed. We planted 5 cm cuttings of Populus tremula var. Birmensdorf clones in aluminum (Al) containers with internal dimensions of 64 x 67 x 1.2 cm. The soil used was subsoil from northern Switzerland with a naturally low B and organic C concentration. We setup two treatments and a control with three replicates each. We spiked a bigger and a smaller portion of the soil with the same amount of B(OH)3-salt, in order to obtain soil concentrations of 7.5 mg B kg-1 and 20 mg B kg-1. We filled the containers with (a) un-spiked soil, (b) the 7.5 mg B kg-1 soil and (c) heterogeneously. The heterogeneous treatment consisted of one third 20 mg B kg-1 soil and two thirds control soil. We grew the poplars in a small greenhouse over 2 months and from then on in a climate chamber for another 3 months

  9. Investigating Strongly Correlated Behavior In The High T c Cuprate Bi2Sr2CaCu2O8+x And The Mixed Valence Compound CeSn3

    NASA Astrophysics Data System (ADS)

    Crocker, John Earl

    This dissertation is a culmination of my work in Nicholas Curro's Condensed Matter Experimental Laboratory from 2010 to 2015. In that time I have done magnetization and NMR based experiments. In addition I had the opportunity to characterize much of the equipment used in the Curro Lab. This dissertation is written for future graduate students to the Curro Lab. It is my hope you will find these pages useful and that they bring clarity to the day to day operations in the lab. There are five Chapters and five Appendices contained in this dissertation. Chapter 1 starts with an introduction to the theory of the experimental apparatus. Chapter 2 contains practical information on running experiments. Chapter 3 describes research on the High-Tc cuprate Bi2Sr 2CaCu2O8+x. Chapter 4 describes research on the mixed valent compound CeSn3. Chapter 5 provides concluding remarks to this dissertation. Appendix A describes a technique and experimentation for AC susceptibility with the present lab equipment. Appendix B discusses the construction and use of helium level meters. Appendix C discusses the helium liquefaction system employed in the lab and the operations and techniques associated with it. Appendix D presents a discussion of solving the normal modes problem for magnetic relaxation of high-spin nuclei. Lastly, Appendix E describes various characterizations on the equipment in the lab.

  10. An investigation of interference coordination in heterogeneous network for LTE-Advanced systems

    NASA Astrophysics Data System (ADS)

    Hasan, M. K.; Ismail, A. F.; H, Aisha-Hassan A.; Abdullah, Khaizuran; Ramli, H. A. M.

    2013-12-01

    The novel "femtocell" in Heterogeneous Network (HetNet) for LTE-Advanced (LTE-A) set-up will allow Malaysian wireless telecommunication operators (Maxis, Celcom, Digi, U-Mobile, P1, YTL and etc2.) to extend connectivity coverage where access would otherwise be limited or unavailable, particularly indoors of large building complexes. A femtocell is a small-sized cellular base station that encompasses all the functionality of a typical station. It therefore allows a simpler and self-contained deployment including private residences. For the Malaysian service providers, the main attractions of femtocell usage are the improvements to both coverage and capacity. The operators can provide a better service to end-users in turn reduce much of the agitations and complaints. There will be opportunity for new services at reduced cost. In addition, the operator not only benefits from the improved capacity and coverage but also can reduce both capital expenditure and operating expense i.e. alternative to brand new base station or macrocell installation. Interference is a key issue associated with femtocell development. There are a large number of issues associated with interference all of which need to be investigated, identified, quantified and solved. This is to ensure that the deployment of any femtocells will take place successfully. Among the most critical challenges in femtocell deployment is the interference between femtocell-to-macrocell and femtocell-to-femtocell in HetNets. In this paper, all proposed methods and algorithms will be investigated in the OFDMA femtocell system considering HetNet scenarios for LTE-A.

  11. Allelic heterogeneity in NCF2 associated with systemic lupus erythematosus (SLE) susceptibility across four ethnic populations

    PubMed Central

    Kim-Howard, Xana; Sun, Celi; Molineros, Julio E.; Maiti, Amit K.; Chandru, Hema; Adler, Adam; Wiley, Graham B.; Kaufman, Kenneth M.; Kottyan, Leah; Guthridge, Joel M.; Rasmussen, Astrid; Kelly, Jennifer; Sánchez, Elena; Raj, Prithvi; Li, Quan-Zhen; Bang, So-Young; Lee, Hye-Soon; Kim, Tae-Hwan; Kang, Young Mo; Suh, Chang-Hee; Chung, Won Tae; Park, Yong-Beom; Choe, Jung-Yoon; Shim, Seung Cheol; Lee, Shin-Seok; Han, Bok-Ghee; Olsen, Nancy J.; Karp, David R.; Moser, Kathy; Pons-Estel, Bernardo A.; Wakeland, Edward K.; James, Judith A.; Harley, John B.; Bae, Sang-Cheol; Gaffney, Patrick M.; Alarcón-Riquelme, Marta; Looger, Loren L.; Nath, Swapan K.; Acevedo, Eduardo; Acevedo, Eduardo; La Torre, Ignacio García-De; Maradiaga-Ceceña, Marco A.; Cardiel, Mario H.; Esquivel-Valerio, Jorge A.; Rodriguez-Amado, Jacqueline; Moctezuma, José Francisco; Miranda, Pedro; Perandones, Carlos; Aires, Buenos; Castel, Cecilia; Laborde, Hugo A.; Alba, Paula; Musuruana, Jorge; Goecke, Annelise; Foster, Carola; Orozco, Lorena; Baca, Vicente

    2014-01-01

    Recent reports have associated NCF2, encoding a core component of the multi-protein NADPH oxidase (NADPHO), with systemic lupus erythematosus (SLE) susceptibility in individuals of European ancestry. To identify ethnicity-specific and -robust variants within NCF2, we assessed 145 SNPs in and around the NCF2 gene in 5325 cases and 21 866 controls of European-American (EA), African-American (AA), Hispanic (HS) and Korean (KR) ancestry. Subsequent imputation, conditional, haplotype and bioinformatic analyses identified seven potentially functional SLE-predisposing variants. Association with non-synonymous rs17849502, previously reported in EA, was detected in EA, HS and AA (PEA = 1.01 × 10−54, PHS = 3.68 × 10−10, PAA = 0.03); synonymous rs17849501 was similarly significant. These SNPs were monomorphic in KR. Novel associations were detected with coding variants at rs35937854 in AA (PAA = 1.49 × 10−9), and rs13306575 in HS and KR (PHS = 7.04 × 10−7, PKR = 3.30 × 10−3). In KR, a 3-SNP haplotype was significantly associated (P = 4.20 × 10−7), implying that SLE predisposing variants were tagged. Significant SNP–SNP interaction (P = 0.02) was detected between rs13306575 and rs17849502 in HS, and a dramatically increased risk (OR = 6.55) with a risk allele at each locus. Molecular modeling predicts that these non-synonymous mutations could disrupt NADPHO complex assembly. The risk allele of rs17849501, located in a conserved transcriptional regulatory region, increased reporter gene activity, suggesting in vivo enhancer function. Our results not only establish allelic heterogeneity within NCF2 associated with SLE, but also emphasize the utility of multi-ethnic cohorts to identify predisposing variants explaining additional phenotypic variance (‘missing heritability’) of complex diseases like SLE. PMID:24163247

  12. B Cell Signature during Inactive Systemic Lupus Is Heterogeneous: Toward a Biological Dissection of Lupus

    PubMed Central

    Blaison, Gilles; Knapp, Anne-Marie; Dembele, Doulaye; Ruer-Laventie, Julie; Korganow, Anne-Sophie; Martin, Thierry; Soulas-Sprauel, Pauline; Pasquali, Jean-Louis

    2011-01-01

    Systemic lupus erythematosous (SLE) is an autoimmune disease with an important clinical and biological heterogeneity. B lymphocytes appear central to the development of SLE which is characterized by the production of a large variety of autoantibodies and hypergammaglobulinemia. In mice, immature B cells from spontaneous lupus prone animals are able to produce autoantibodies when transferred into immunodeficient mice, strongly suggesting the existence of intrinsic B cell defects during lupus. In order to approach these defects in humans, we compared the peripheral B cell transcriptomas of quiescent lupus patients to normal B cell transcriptomas. When the statistical analysis is performed on the entire group of patients, the differences between patients and controls appear quite weak with only 14 mRNA genes having a false discovery rate ranging between 11 and 17%, with 6 underexpressed genes (PMEPA1, TLR10, TRAF3IP2, LDOC1L, CD1C and EGR1). However, unforced hierarchical clustering of the microarrays reveals a subgroup of lupus patients distinct from both the controls and the other lupus patients. This subgroup has no detectable clinical or immunological phenotypic peculiarity compared to the other patients, but is characterized by 1/an IL-4 signature and 2/the abnormal expression of a large set of genes with an extremely low false discovery rate, mainly pointing to the biological function of the endoplasmic reticulum, and more precisely to genes implicated in the Unfolded Protein Response, suggesting that B cells entered an incomplete BLIMP1 dependent plasmacytic differentiation which was undetectable by immunophenotyping. Thus, this microarray analysis of B cells during quiescent lupus suggests that, despite a similar lupus phenotype, different biological roads can lead to human lupus. PMID:21886837

  13. Allelic heterogeneity in NCF2 associated with systemic lupus erythematosus (SLE) susceptibility across four ethnic populations.

    PubMed

    Kim-Howard, Xana; Sun, Celi; Molineros, Julio E; Maiti, Amit K; Chandru, Hema; Adler, Adam; Wiley, Graham B; Kaufman, Kenneth M; Kottyan, Leah; Guthridge, Joel M; Rasmussen, Astrid; Kelly, Jennifer; Sánchez, Elena; Raj, Prithvi; Li, Quan-Zhen; Bang, So-Young; Lee, Hye-Soon; Kim, Tae-Hwan; Kang, Young Mo; Suh, Chang-Hee; Chung, Won Tae; Park, Yong-Beom; Choe, Jung-Yoon; Shim, Seung Cheol; Lee, Shin-Seok; Han, Bok-Ghee; Olsen, Nancy J; Karp, David R; Moser, Kathy; Pons-Estel, Bernardo A; Wakeland, Edward K; James, Judith A; Harley, John B; Bae, Sang-Cheol; Gaffney, Patrick M; Alarcón-Riquelme, Marta; Looger, Loren L; Nath, Swapan K

    2014-03-15

    Recent reports have associated NCF2, encoding a core component of the multi-protein NADPH oxidase (NADPHO), with systemic lupus erythematosus (SLE) susceptibility in individuals of European ancestry. To identify ethnicity-specific and -robust variants within NCF2, we assessed 145 SNPs in and around the NCF2 gene in 5325 cases and 21 866 controls of European-American (EA), African-American (AA), Hispanic (HS) and Korean (KR) ancestry. Subsequent imputation, conditional, haplotype and bioinformatic analyses identified seven potentially functional SLE-predisposing variants. Association with non-synonymous rs17849502, previously reported in EA, was detected in EA, HS and AA (P(EA) = 1.01 × 10(-54), PHS = 3.68 × 10(-10), P(AA) = 0.03); synonymous rs17849501 was similarly significant. These SNPs were monomorphic in KR. Novel associations were detected with coding variants at rs35937854 in AA (PAA = 1.49 × 10(-9)), and rs13306575 in HS and KR (P(HS) = 7.04 × 10(-7), P(KR) = 3.30 × 10(-3)). In KR, a 3-SNP haplotype was significantly associated (P = 4.20 × 10(-7)), implying that SLE predisposing variants were tagged. Significant SNP-SNP interaction (P = 0.02) was detected between rs13306575 and rs17849502 in HS, and a dramatically increased risk (OR = 6.55) with a risk allele at each locus. Molecular modeling predicts that these non-synonymous mutations could disrupt NADPHO complex assembly. The risk allele of rs17849501, located in a conserved transcriptional regulatory region, increased reporter gene activity, suggesting in vivo enhancer function. Our results not only establish allelic heterogeneity within NCF2 associated with SLE, but also emphasize the utility of multi-ethnic cohorts to identify predisposing variants explaining additional phenotypic variance ('missing heritability') of complex diseases like SLE. PMID:24163247

  14. Investigation of interaction between the Pt(II) ions and aminosilane-modified silica surface in heterogeneous system

    NASA Astrophysics Data System (ADS)

    Nowicki, Waldemar; Gąsowska, Anna; Kirszensztejn, Piotr

    2016-05-01

    UV-vis spectroscopy measurements confirmed the reaction in heterogeneous system between Pt(II) ions and ethylenediamine type ligand, n-(2-aminoethyl)-3-aminopropyl-trimethoxysilane, immobilized at the silica surface. The formation of complexes is a consequence of interaction between the amine groups from the ligand grafted onto SiO2 and ions of platinum. A potentiometric titration technique was to determine the stability constants of complexes of Pt(II) with immobilized insoluble ligand (SG-L), on the silica gel. The results show the formation of three surface complexes of the same type (PtHSG-L, Pt(HSG-L)2, PtSG-L) with SG-L ligand, in a wide range of pH for different Debye length. The concentration distribution of the complexes in a heterogeneous system is evaluated.

  15. Building a BRIDGE for the integration of heterogeneous data from functional genomics into a platform for systems biology.

    PubMed

    Goesmann, Alexander; Linke, Burkhard; Rupp, Oliver; Krause, Lutz; Bartels, Daniela; Dondrup, Michael; McHardy, Alice C; Wilke, Andreas; Pühler, Alfred; Meyer, Folker

    2003-12-19

    The flood of data acquired from the increasing number of publicly available genomes has led to new demands for bioinformatics software. With the growing amount of information resulting from high throughput experiments new questions arise that often focus on the comparison of genes, genomes, and their expression profiles. Inferring new knowledge by combining different kinds of "post-genomics" data obviously necessitates the development of new approaches that allow the integration of variable data sources into a flexible framework. In this paper, we describe our concept for the integration of heterogeneous data into a platform for systems biology. We have implemented a Bioinformatics Resource for the Integration of heterogeneous Data from Genomic Explorations (BRIDGE) and illustrate the usability of our approach as a platform for systems biology for two sample applications. PMID:14651858

  16. A system for simulating shared memory in heterogeneous distributed-memory networks with specialization for robotics applications

    SciTech Connect

    Jones, J.P.; Bangs, A.L.; Butler, P.L.

    1991-01-01

    Hetero Helix is a programming environment which simulates shared memory on a heterogeneous network of distributed-memory computers. The machines in the network may vary with respect to their native operating systems and internal representation of numbers. Hetero Helix presents a simple programming model to developers, and also considers the needs of designers, system integrators, and maintainers. The key software technology underlying Hetero Helix is the use of a compiler'' which analyzes the data structures in shared memory and automatically generates code which translates data representations from the format native to each machine into a common format, and vice versa. The design of Hetero Helix was motivated in particular by the requirements of robotics applications. Hetero Helix has been used successfully in an integration effort involving 27 CPUs in a heterogeneous network and a body of software totaling roughly 100,00 lines of code. 25 refs., 6 figs.

  17. Self-assembly of mixed-valence Co(II/III) and Ni(II) clusters: azide-bridged 1D single chain coordination polymers comprised of tetranuclear units, tetranuclear Co(II/III) complexes, ferromagnetically coupled azide-bridged tetranuclear, and hexanuclear Ni(II) complexes: synthesis, structural, and magnetic properties.

    PubMed

    Tandon, Santokh S; Bunge, Scott D; Rakosi, Robert; Xu, Zhiqiang; Thompson, Laurence K

    2009-09-01

    One-pot reactions between 2,6-diformyl-4-methylphenol (DFMP) and 2-aminoethanol (AE) in the presence of cobalt(II) salts [Co(ClO4)2, CoCl2, Co(CH3CO2)2, Co(NO3)2] and sodium azide result in the self-assembly of novel one-dimensional single chain mixed-valence cobalt coordination polymers {[Co2(II)Co2(III) (HL)2(OCH3)2(N3)3]ClO(4).5H2O.CH3OH}n (1), {[Co2(II)Co2(III) (HL)2(OCH3)2(N3)3]Cl.H2O}n (2) in which tetra-cobalt cationic units are bridged by symmetrical 1,3-azides, forming single chains; mixed valence neutral tetranuclear clusters [Co2(II)Co2(III) (HL)2(OCH3)2(N3)4]CH3OH.2H2O (3), [Co2(II)Co2(III)(HL)2(OCH3)2(N3)2(CH3CO2)2].2CH3OH.2H2O (4), and the cationic cluster [Co2(II) Co2(III) (HL)2(OCH3)2(CH3OH)2(N3)2](NO3)2 (5). In all these reactions, H3L, the potentially pentadentate (N2O3), trianionic double Schiff base ligand 2,6-bis[(2-hydroxy-ethylimino)-methyl]-4-methylphenol is formed. The reaction between DFMP and AE in the presence of nickel(ii) salts and sodium azide in methanol-water mixture results in the self-assembly of ferromagnetically coupled hexanuclear complexes [Ni6(H2L)2(HL-1)2(H2O)2(N3)6](ClO4)(2).2CH3OH (6), and [Ni6(H2L)2(HL-1)2(CH3OH)2(N3)6](BF4)2 (7), involving double (H3L) and single (H2L-1) Schiff base ligands, and a neutral tetranuclear complex [Ni4(H2L)2(OCH3)2(CH3CO2)2(N3)2] (8) with only double Schiff-base (H3L). In these complexes, the nature of the anion and the reaction conditions seem to play an important role in directing the formation of tetranuclear, hexanuclear or polymeric clusters. All complexes involve divacant double cubane-type cores containing three to four different types of bridging ligands (phenoxy, azido, methoxy/alkoxy, and acetate). Variable temperature magnetic properties of these spin coupled clusters have been investigated and magneto-structural correlations have been established. PMID:19672499

  18. Preparation, Characterization, and Selectivity Study of Mixed-Valence Sulfites

    ERIC Educational Resources Information Center

    Silva, Luciana A.; de Andrade, Jailson B.

    2010-01-01

    A project involving the synthesis of an isomorphic double sulfite series and characterization by classical inorganic chemical analyses is described. The project is performed by upper-level undergraduate students in the laboratory. This compound series is suitable for examining several chemical concepts and analytical techniques in inorganic…

  19. Electron localization in a mixed-valence diniobium benzene complex

    SciTech Connect

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(μ-C6H6)} (BDI = N,N'-diisopropylbenzene-β-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(μ-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that is not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the δ-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.

  20. Mixed-valence hydroxides as bioorganic host minerals

    NASA Technical Reports Server (NTRS)

    Kuma, K.; Paplawsky, W.; Gedulin, B.; Arrhenius, G.

    1989-01-01

    A range of naturally occurring divalent-trivalent metal cation hydroxides and modified artifical analogs have been synthesized and characterized. Structural and chemical properties of these minerals, determining their capability to selectively concentrate, order and alter molecules of prebiotic interest, include their anion exchange capacity and specificity, photochemical reactivity, production of nascent hydrogen, and catalytic efficiency. Properties relevant to these functions have been investigated and are discussed.

  1. Electron localization in a mixed-valence diniobium benzene complex

    DOE PAGESBeta

    Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John

    2014-11-11

    Reaction of the neutral diniobium benzene complex {[Nb(BDI)NtBu]2(μ-C6H6)} (BDI = N,N'-diisopropylbenzene-β-diketiminate) with Ag[B(C6F5)4] results in a single electron oxidation to produce a cationic diniobium arene complex, {[Nb(BDI)NtBu]2(μ-C6H6)}{B(C6F5)4}. Investigation of the solid state and solution phase structure using single-crystal X-ray diffraction, cyclic voltammetry, magnetic susceptibility, and multinuclear NMR spectroscopy indicates that the oxidation results in an asymmetric molecule with two chemically inequivalent Nb atoms. Further characterization using density functional theory (DFT) calculations, UV-visible, Nb L3,2-edge X-ray absorption near-edge structure (XANES), and EPR spectroscopies supports assignment of a diniobium complex, in which one Nb atom carries a single unpaired electron that ismore » not largely delocalized on the second Nb atom. During the oxidative transformation, one electron is removed from the δ-bonding HOMO, which causes a destabilization of the molecule and formation of an asymmetric product. Subsequent reactivity studies indicate that the oxidized product allows access to metal-based chemistry with substrates that did not exhibit reactivity with the starting neutral complex.« less

  2. The Smart Floor: How a Public-Private Partnership co-developed a heterogeneous healthcare technology system.

    PubMed

    Brodersen, Søsser; Lindegaard, Hanne

    2015-01-01

    Currently, a wide variety of healthcare technologies are being implemented in private homes, hospitals, nursing homes, etc. with the triple aim of improving people's health, improving the quality of care, and reducing costs related to healthcare services. In this chapter, we discuss how different actors in a public-private partnership co-developed a heterogeneous system around the Smart Floor to ensure that both new healthcare practices and residents' routines were inscribed into the new healthcare technology. We argue that implementing the Smart Floor was not just a question of buying a technology and integrating it during construction-it required co-development with the healthcare staff. The floor is more than a technology placed under the floor surface in a resident's apartment; rather, it is a heterogeneous network of human and non-human actors communicating with each other. In this chapter, we illustrate how the heterogeneous technological system was co-developed and redesigned during knowledge sharing processes with companies, lead-users, and healthcare staff. We also discuss how care practices have changed as a result of the Smart Floor system. In particular, healthcare staff members no longer feel a need to disturb elderly residents with routine in-person checks. Domesticating the technologies for different groups of actors required not only coordinating communication among sensors, the interface, the portable nurse call (smartphones), and alarms, but also accepting the use of surveillance technology. PMID:26249197

  3. The development and testing of a 2D laboratory seismic modelling system for heterogeneous structure investigations

    NASA Astrophysics Data System (ADS)

    Mo, Yike; Greenhalgh, Stewart A.; Robertsson, Johan O. A.; Karaman, Hakki

    2015-05-01

    Lateral velocity variations and low velocity near-surface layers can produce strong scattered and guided waves which interfere with reflections and lead to severe imaging problems in seismic exploration. In order to investigate these specific problems by laboratory seismic modelling, a simple 2D ultrasonic model facility has been recently assembled within the Wave Propagation Lab at ETH Zurich. The simulated geological structures are constructed from 2 mm thick metal and plastic sheets, cut and bonded together. The experiments entail the use of a piezoelectric source driven by a pulse amplifier at ultrasonic frequencies to generate Lamb waves in the plate, which are detected by piezoelectric receivers and recorded digitally on a National Instruments recording system, under LabVIEW software control. The 2D models employed were constructed in-house in full recognition of the similitude relations. The first heterogeneous model features a flat uniform low velocity near-surface layer and deeper dipping and flat interfaces separating different materials. The second model is comparable but also incorporates two rectangular shaped inserts, one of low velocity, the other of high velocity. The third model is identical to the second other than it has an irregular low velocity surface layer of variable thickness. Reflection as well as transmission experiments (crosshole & vertical seismic profiling) were performed on each model. The two dominant Lamb waves recorded are the fundamental symmetric mode (non-dispersive) and the fundamental antisymmetric (flexural) dispersive mode, the latter normally being absent when the source transducer is located on a model edge but dominant when it is on the flat planar surface of the plate. Experimental group and phase velocity dispersion curves were determined and plotted for both modes in a uniform aluminium plate. For the reflection seismic data, various processing techniques were applied, as far as pre-stack Kirchhoff migration. The

  4. HETEROGENEOUS DISTRIBUTION OF {sup 26}Al AT THE BIRTH OF THE SOLAR SYSTEM

    SciTech Connect

    Makide, Kentaro; Nagashima, Kazuhide; Krot, Alexander N.; Huss, Gary R.; Ciesla, Fred J.; Yang, Le; Hellebrand, Eric; Gaidos, Eric

    2011-06-01

    It is believed that {sup 26}Al, a short-lived (t{sub 1/2} = 0.73 Ma) and now extinct radionuclide, was uniformly distributed in the nascent solar system (SS) with the initial {sup 26}Al/{sup 27}Al ratio of {approx}5.2 x 10{sup -5}, suggesting an external, stellar origin rather than local, solar source. However, the stellar source of {sup 26}Al and the manner in which it was injected into the SS remain controversial: the {sup 26}Al could have been produced by an asymptotic giant branch star, a supernova, or a Wolf-Rayet star and injected either into the protosolar molecular cloud, protosolar cloud core, or protoplanetary disk. Corundum (Al{sub 2}O{sub 3}) is predicted to be the first condensate from a cooling gas of solar composition. Here we show that micron-sized corundum condensates from {sup 16}O-rich ({Delta}{sup 17}O {approx} -25 per mille ) gas of solar composition recorded heterogeneous distribution of {sup 26}Al at the birth of the SS: the inferred initial {sup 26}Al/{sup 27}Al ratio ranges from {approx}6.5x10{sup -5} to <2x10{sup -6}; 52% of corundum grains measured are {sup 26}Al-poor. Abundant {sup 26}Al-poor, {sup 16}O-rich refractory objects include grossite- and hibonite-rich calcium-aluminum-rich inclusions (CAIs) in CH (high metal abundance and high iron concentration) chondrites, platy hibonite crystals in CM (Mighei-like) chondrites, and CAIs with fractionation and unidentified nuclear effects CAIs chondrites. Considering the apparently early and short duration (<0.3 Ma) of condensation of refractory {sup 16}O-rich solids in the SS, we infer that {sup 26}Al was injected into the collapsing protosolar molecular cloud and later homogenized in the protoplanetary disk. The apparent lack of correlation between {sup 26}Al abundance and O-isotope composition of corundum grains constrains the stellar source of {sup 26}Al in the SS.

  5. Statistical analysis of liquid seepage in partially saturated heterogeneous fracture systems

    SciTech Connect

    Liou, T.S.

    1999-12-01

    Field evidence suggests that water flow in unsaturated fracture systems may occur along fast preferential flow paths. However, conventional macroscale continuum approaches generally predict the downward migration of water as a spatially uniform wetting front subjected to strong inhibition into the partially saturated rock matrix. One possible cause of this discrepancy may be the spatially random geometry of the fracture surfaces, and hence, the irregular fracture aperture. Therefore, a numerical model was developed in this study to investigate the effects of geometric features of natural rock fractures on liquid seepage and solute transport in 2-D planar fractures under isothermal, partially saturated conditions. The fractures were conceptualized as 2-D heterogeneous porous media that are characterized by their spatially correlated permeability fields. A statistical simulator, which uses a simulated annealing (SA) algorithm, was employed to generate synthetic permeability fields. Hypothesized geometric features that are expected to be relevant for seepage behavior, such as spatially correlated asperity contacts, were considered in the SA algorithm. Most importantly, a new perturbation mechanism for SA was developed in order to consider specifically the spatial correlation near conditioning asperity contacts. Numerical simulations of fluid flow and solute transport were then performed in these synthetic fractures by the flow simulator TOUGH2, assuming that the effects of matrix permeability, gas phase pressure, capillary/permeability hysteresis, and molecular diffusion can be neglected. Results of flow simulation showed that liquid seepage in partially saturated fractures is characterized by localized preferential flow, along with bypassing, funneling, and localized ponding. Seepage pattern is dominated by the fraction of asperity contracts, and their shape, size, and spatial correlation. However, the correlation structure of permeability field is less important

  6. μPIV methodology using model systems for flow studies in heterogeneous biopolymer gel microstructures.

    PubMed

    Sott, Kristin; Gebäck, Tobias; Pihl, Maria; Lorén, Niklas; Hermansson, Anne-Marie; Heintz, Alexei; Rasmuson, Anders

    2013-05-15

    A methodology for studying flow in heterogeneous soft microstructures has been developed. The methodology includes: (1) model fractal or random heterogeneous microstructures fabricated in PDMS and characterised using CLSM; (2) μPIV measurements; (3) Lattice-Boltzmann simulations of flow. It has been found that the flow behaviour in these model materials is highly dependent on pore size as well as on the connectivity and occurrence of dead ends. The experimental flow results show good agreement with predictions from the Lattice-Boltzmann modelling. These simulations were performed in geometries constructed from 3D CLSM images of the actual PDMS structures. Given these results, mass transport behaviour may be predicted for even more complex structures, like gels or composite material in, e.g., food or biomaterials. This is a step in the direction towards predictive science with regards to tailoring soft biomaterials for specific mass transport properties. PMID:23489610

  7. Plasmonic nanobubbles for target cell-specific gene and drug delivery and multifunctional processing of heterogeneous cell systems

    NASA Astrophysics Data System (ADS)

    Lukianova-Hleb, Ekaterina Y.; Huye, Leslie E.; Brenner, Malcolm K.; Lapotko, Dmitri O.

    2014-03-01

    Cell and gene cancer therapies require ex vivo cell processing of human grafts. Such processing requires at least three steps - cell enrichment, cell separation (destruction), and gene transfer - each of which requires the use of a separate technology. While these technologies may be satisfactory for research use, they are of limited usefulness in the clinical treatment setting because they have a low processing rate, as well as a low transfection and separation efficacy and specificity in heterogeneous human grafts. Most problematic, because current technologies are administered in multiple steps - rather than in a single, multifunctional, and simultaneous procedure - they lengthen treatment process and introduce an unnecessary level of complexity, labor, and resources into clinical treatment; all these limitations result in high losses of valuable cells. We report a universal, high-throughput, and multifunctional technology that simultaneously (1) inject free external cargo in target cells, (2) destroys unwanted cells, and (3) preserve valuable non-target cells in heterogeneous grafts. Each of these functions has single target cell specificity in heterogeneous cell system, processing rate > 45 mln cell/min, injection efficacy 90% under 96% viability of the injected cells, target cell destruction efficacy > 99%, viability of not-target cells >99% The developed technology employs novel cellular agents, called plasmonic nanobubbles (PNBs). PNBs are not particles, but transient, intracellular events, a vapor nanobubbles that expand and collapse in mere nanoseconds under optical excitation of gold nanoparticles with short picosecond laser pulses. PNBs of different, cell-specific, size (1) inject free external cargo with small PNBs, (2) Destroy other target cells mechanically with large PNBs and (3) Preserve non-target cells. The multi-functionality, precision, and high throughput of all-in-one PNB technology will tremendously impact cell and gene therapies and other

  8. Migration and Entrapment of DNAPLs in Heterogeneous Systems: Impact of Waste and Porous Medium Composition

    SciTech Connect

    Linda M. Abriola; Avery H. Demond

    2005-01-10

    Dense nonaqueous phase liquids (DNAPLs) pose a significant threat to soil and groundwater at Department of Energy (DOE) sites. Evidence suggests that subsurface wettability variations are present at many of these sites as a result of spatical and temporal variations in aqueous phase chemistry, contaminant aging, mineralogy and organic matter. The presence of such heterogeneity may significantly influence DNAPL migration and entrapment in the saturated zone.

  9. Reactions of p-toluenesulfonyl chloride with inorganic fluorides in heterogeneous systems

    SciTech Connect

    Krylov, E.N.; Mashkevich, I.V.

    1986-10-20

    The formation of p-toluenesulfonyl fluoride in the heterogeneous reactions of p-toluenesulfonyl chloride with inorganic fluorides in dipolar aprotic solvents becomes faster in the series of alkali metals from lithium to rubidium in parallel with the decrease in the crystal-lattice energies of the fluorides. In media if DMF and dimethylacetamide, even at 0/sup 0/C, after a relatively short reaction time p-toluenesulfonyl chloride is converted practically completely in the corresponding fluoride.

  10. Modeling impacts of subscale heterogeneities on dispersive solute transport in subsurface systems.

    PubMed

    Vishal, Vikrant; Leung, Juliana Y

    2015-11-01

    Previous works in the literature demonstrated that dispersion increases with heterogeneities and travel distance in heterogeneous reservoirs. However, it remains challenging to quantify the effects of subscale heterogeneities on dispersion. Scale-up of input dispersivity and other reservoir attributes to the transport modeling scale should account for subscale heterogeneity and its variability. A method is proposed to quantify the uncertainties in reservoir attributes and dispersivity introduced by scale-up. A random walk particle tracking (RWPT) method, which is not prone to numerical dispersion, is used for transport modeling. First, to scale-up rock properties including porosity and permeability, volume variance at the transport modeling scale is computed corresponding to a given spatial correlation model; numerous sets of "conditioning data" are sampled from probability distributions whose mean is the block average of the actual measure values and the variance is the variance of block mean. Stochastic simulations are subsequently performed to generate multiple realizations at the transport modeling scale. Next, multiple sub-grid geostatistical realizations depicting detailed fine-scale heterogeneities and of the same physical sizes as the transport modeling grid block are subjected to RWPT simulation. Effective longitudinal and transverse (horizontal) dispersivities in two-dimensional models are determined simultaneously by matching the corresponding breakthrough concentration history for each realization with an equivalent medium consisting of averaged homogeneous rock properties. Aggregating results derived with all realizations, we generate probability distributions of scaled-up dispersivities conditional to particular averaged rock properties, from which values representative of the transport modeling scale are randomly drawn. The method is applied to model a tracer injection process. Results obtained from coarse-scale models, where reservoir properties and

  11. Bacterial Dispersal Promotes Biodegradation in Heterogeneous Systems Exposed to Osmotic Stress

    PubMed Central

    Worrich, Anja; König, Sara; Banitz, Thomas; Centler, Florian; Frank, Karin; Thullner, Martin; Harms, Hauke; Miltner, Anja; Wick, Lukas Y.; Kästner, Matthias

    2016-01-01

    Contaminant biodegradation in soils is hampered by the heterogeneous distribution of degrading communities colonizing isolated microenvironments as a result of the soil architecture. Over the last years, soil salinization was recognized as an additional problem especially in arid and semiarid ecosystems as it drastically reduces the activity and motility of bacteria. Here, we studied the importance of different spatial processes for benzoate biodegradation at an environmentally relevant range of osmotic potentials (ΔΨo) using model ecosystems exhibiting a heterogeneous distribution of the soil-borne bacterium Pseudomonas putida KT2440. Three systematically manipulated scenarios allowed us to cover the effects of (i) substrate diffusion, (ii) substrate diffusion and autonomous bacterial dispersal, and (iii) substrate diffusion and autonomous as well as mediated bacterial dispersal along glass fiber networks mimicking fungal hyphae. To quantify the relative importance of the different spatial processes, we compared these heterogeneous scenarios to a reference value obtained for each ΔΨo by means of a quasi-optimal scenario in which degraders were ab initio homogeneously distributed. Substrate diffusion as the sole spatial process was insufficient to counteract the disadvantage due to spatial degrader heterogeneity at ΔΨo ranging from 0 to −1 MPa. In this scenario, only 13.8−21.3% of the quasi-optimal biodegradation performance could be achieved. In the same range of ΔΨo values, substrate diffusion in combination with bacterial dispersal allowed between 68.6 and 36.2% of the performance showing a clear downwards trend with decreasing ΔΨo. At −1.5 MPa, however, this scenario performed worse than the diffusion scenario, possibly as a result of energetic disadvantages associated with flagellum synthesis and emerging requirements to exceed a critical population density to resist osmotic stress. Network-mediated bacterial dispersal kept biodegradation

  12. Bacterial Dispersal Promotes Biodegradation in Heterogeneous Systems Exposed to Osmotic Stress.

    PubMed

    Worrich, Anja; König, Sara; Banitz, Thomas; Centler, Florian; Frank, Karin; Thullner, Martin; Harms, Hauke; Miltner, Anja; Wick, Lukas Y; Kästner, Matthias

    2016-01-01

    Contaminant biodegradation in soils is hampered by the heterogeneous distribution of degrading communities colonizing isolated microenvironments as a result of the soil architecture. Over the last years, soil salinization was recognized as an additional problem especially in arid and semiarid ecosystems as it drastically reduces the activity and motility of bacteria. Here, we studied the importance of different spatial processes for benzoate biodegradation at an environmentally relevant range of osmotic potentials (ΔΨo) using model ecosystems exhibiting a heterogeneous distribution of the soil-borne bacterium Pseudomonas putida KT2440. Three systematically manipulated scenarios allowed us to cover the effects of (i) substrate diffusion, (ii) substrate diffusion and autonomous bacterial dispersal, and (iii) substrate diffusion and autonomous as well as mediated bacterial dispersal along glass fiber networks mimicking fungal hyphae. To quantify the relative importance of the different spatial processes, we compared these heterogeneous scenarios to a reference value obtained for each ΔΨo by means of a quasi-optimal scenario in which degraders were ab initio homogeneously distributed. Substrate diffusion as the sole spatial process was insufficient to counteract the disadvantage due to spatial degrader heterogeneity at ΔΨo ranging from 0 to -1 MPa. In this scenario, only 13.8-21.3% of the quasi-optimal biodegradation performance could be achieved. In the same range of ΔΨo values, substrate diffusion in combination with bacterial dispersal allowed between 68.6 and 36.2% of the performance showing a clear downwards trend with decreasing ΔΨo. At -1.5 MPa, however, this scenario performed worse than the diffusion scenario, possibly as a result of energetic disadvantages associated with flagellum synthesis and emerging requirements to exceed a critical population density to resist osmotic stress. Network-mediated bacterial dispersal kept biodegradation almost

  13. Modeling impacts of subscale heterogeneities on dispersive solute transport in subsurface systems

    NASA Astrophysics Data System (ADS)

    Vishal, Vikrant; Leung, Juliana Y.

    2015-11-01

    Previous works in the literature demonstrated that dispersion increases with heterogeneities and travel distance in heterogeneous reservoirs. However, it remains challenging to quantify the effects of subscale heterogeneities on dispersion. Scale-up of input dispersivity and other reservoir attributes to the transport modeling scale should account for subscale heterogeneity and its variability. A method is proposed to quantify the uncertainties in reservoir attributes and dispersivity introduced by scale-up. A random walk particle tracking (RWPT) method, which is not prone to numerical dispersion, is used for transport modeling. First, to scale-up rock properties including porosity and permeability, volume variance at the transport modeling scale is computed corresponding to a given spatial correlation model; numerous sets of "conditioning data" are sampled from probability distributions whose mean is the block average of the actual measure values and the variance is the variance of block mean. Stochastic simulations are subsequently performed to generate multiple realizations at the transport modeling scale. Next, multiple sub-grid geostatistical realizations depicting detailed fine-scale heterogeneities and of the same physical sizes as the transport modeling grid block are subjected to RWPT simulation. Effective longitudinal and transverse (horizontal) dispersivities in two-dimensional models are determined simultaneously by matching the corresponding breakthrough concentration history for each realization with an equivalent medium consisting of averaged homogeneous rock properties. Aggregating results derived with all realizations, we generate probability distributions of scaled-up dispersivities conditional to particular averaged rock properties, from which values representative of the transport modeling scale are randomly drawn. The method is applied to model a tracer injection process. Results obtained from coarse-scale models, where reservoir properties and

  14. Extensions to the Parallel Real-Time Artificial Intelligence System (PRAIS) for fault-tolerant heterogeneous cycle-stealing reasoning

    NASA Technical Reports Server (NTRS)

    Goldstein, David

    1991-01-01

    Extensions to an architecture for real-time, distributed (parallel) knowledge-based systems called the Parallel Real-time Artificial Intelligence System (PRAIS) are discussed. PRAIS strives for transparently parallelizing production (rule-based) systems, even under real-time constraints. PRAIS accomplished these goals (presented at the first annual C Language Integrated Production System (CLIPS) conference) by incorporating a dynamic task scheduler, operating system extensions for fact handling, and message-passing among multiple copies of CLIPS executing on a virtual blackboard. This distributed knowledge-based system tool uses the portability of CLIPS and common message-passing protocols to operate over a heterogeneous network of processors. Results using the original PRAIS architecture over a network of Sun 3's, Sun 4's and VAX's are presented. Mechanisms using the producer-consumer model to extend the architecture for fault-tolerance and distributed truth maintenance initiation are also discussed.

  15. A novel heterogeneous algorithm to simulate multiphase flow in porous media on multicore CPU-GPU systems

    NASA Astrophysics Data System (ADS)

    McClure, J. E.; Prins, J. F.; Miller, C. T.

    2014-07-01

    Multiphase flow implementations of the lattice Boltzmann method (LBM) are widely applied to the study of porous medium systems. In this work, we construct a new variant of the popular “color” LBM for two-phase flow in which a three-dimensional, 19-velocity (D3Q19) lattice is used to compute the momentum transport solution while a three-dimensional, seven velocity (D3Q7) lattice is used to compute the mass transport solution. Based on this formulation, we implement a novel heterogeneous GPU-accelerated algorithm in which the mass transport solution is computed by multiple shared memory CPU cores programmed using OpenMP while a concurrent solution of the momentum transport is performed using a GPU. The heterogeneous solution is demonstrated to provide speedup of 2.6× as compared to multi-core CPU solution and 1.8× compared to GPU solution due to concurrent utilization of both CPU and GPU bandwidths. Furthermore, we verify that the proposed formulation provides an accurate physical representation of multiphase flow processes and demonstrate that the approach can be applied to perform heterogeneous simulations of two-phase flow in porous media using a typical GPU-accelerated workstation.

  16. Use of a cable-based system for observing the heterogeneity of vegetation communities in arctic tundra

    NASA Astrophysics Data System (ADS)

    Ahrends, H. E.; Oberbauer, S. F.; Tweedie, C.; Hollister, R. D.

    2010-12-01

    Knowledge of changing tundra vegetation and its response to climate variability is critical for understanding the land-atmosphere-interactions for the Arctic and the global system. However, vegetation characteristics, such as phenology, structure and species composition, are characterized by an extreme heterogeneity at a small scale. Manual observations of these variables are highly time-consuming, labor intensive, subjective, and disturbing to the vegetation. In contrast, recently developed robotic systems (networked infomechanical systems, NIMS) allow for performing non-intrusive spatially integrated measurements of vegetation communities. Within the ITEX (International Tundra Experiment) AON (Arctic Observation Network) project we installed a cable-based sensor system, running over a transect of approximately 50 m length and 2 m width, at two long-term arctic research sites in Alaska. The trolley was initially equipped with instruments recording the distance to vegetation canopy, up- and downwelling short- and longwave radiation, air and surface temperature and spectral reflection. We aim to study the thermal and spectral response of the vegetation communities over a wide range of ecosystem types. We expect that automated observations, covering the spatial heterogeneity of vegetation and surface characteristics, can give a deeper insight in ecosystem functioning and vegetation response to climate. The data can be used for scaling up vegetation characteristics derived from manual measurements and for linking them to aircraft and satellite data and to carbon, water and surface energy budgets measured at the ecosystem scale. Sampling errors due to cable sag are correctable and effects of wind-driven movements can be offset by repeat measurements. First hand-pulled test measurements during summer 2010 show strong heterogeneity of the observation parameters and a variable spectral and thermal response of the plants within the transects. Differences support the

  17. Homogeneous and Heterogeneous Reaction and Transformation of Hg and Trace Metals in Combustion Systems

    SciTech Connect

    J. Helble; Clara Smith; David Miller

    2009-08-31

    The overall goal of this project was to produce a working dynamic model to predict the transformation and partitioning of trace metals resulting from combustion of a broad range of fuels. The information provided from this model will be instrumental in efforts to identify fuels and conditions that can be varied to reduce metal emissions. Through the course of this project, it was determined that mercury (Hg) and arsenic (As) would be the focus of the experimental investigation. Experiments were therefore conducted to examine homogeneous and heterogeneous mercury oxidation pathways, and to assess potential interactions between arsenic and calcium. As described in this report, results indicated that the role of SO{sub 2} on Hg oxidation was complex and depended upon overall gas phase chemistry, that iron oxide (hematite) particles contributed directly to heterogeneous Hg oxidation, and that As-Ca interactions occurred through both gas-solid and within-char reaction pathways. Modeling based on this study indicated that, depending upon coal type and fly ash particle size, vaporization-condensation, vaporization-surface reaction, and As-CaO in-char reaction all play a role in arsenic transformations under combustion conditions.

  18. Synthesis, magnetic and electric transport properties of mixed-valence manganites La{sub 0.5+x}Sr{sub 1.5−x}Mn{sub 0.5}Cr{sub 0.5}O{sub 4} (x=0.1, 0.2 and 0.3)

    SciTech Connect

    Singh, Devinder Mahajan, Arun

    2013-11-15

    A series of mixed-valence manganites La{sub 0.5+x}Sr{sub 1.5−x}Mn{sub 0.5}Cr{sub 0.5}O{sub 4} were synthesized by sol–gel method. Rietveld profile analysis shows that the phases crystallize with tetragonal unit cell in the space group I4/mmm. The lattice parameter c increases with increase in x while a parameter almost remains constant. The Weiss constant (θ) is positive for all the phases and found to increase with increase in x. The ferromagnetic interactions becomes more dominant with increase in x due to increase in Mn{sup 3+}–O–Mn{sup 4+} and Mn{sup 3+}–O–Cr{sup 3+} double exchange interactions. Resistivity can be described by the polaron hopping and the variable range hopping model. It was found that the transport mechanism is dominated by Mott's variable range hopping (VRH) model with a decrease of Mott localization energy with increase in x, which explains the decrease of resistivity. - Graphical abstract: Unit cell structure of La{sub 0.6}Sr{sub 1.4}Mn{sub 0.5}Cr{sub 0.5}O{sub 4}. Display Omitted Research highlights: • A series of K{sub 2}NiF{sub 4}-type compounds La{sub 0.5}+xSr{sub 1.5-x}Mn{sub 0.5}Cr{sub 0.5}O{sub 4} (x=0.1, 0.2, 0.3) have been synthesized. • The calculated tolerance factors confirms the tetragonal symmetry of the proposed phases. • The lattice parameter c increases with increase in x while a parameter almost remains constant. • The Weiss constant (θ) is positive for all the phases and found to increase with increase in x • The resistivity data has been best fitted using the Mott's variable range hopping (VRH) model.

  19. Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe3(CO)7(μ-edt)2] and Phosphine Derivatives [Fe3(CO)7–x(PPh3)x(μ-edt)2] (x = 1, 2) and [Fe3(CO)5(κ2-diphosphine)(μ-edt)2] as Proton Reduction Catalysts

    PubMed Central

    2014-01-01

    The mixed-valence triiron complexes [Fe3(CO)7–x(PPh3)x(μ-edt)2] (x = 0–2; edt = SCH2CH2S) and [Fe3(CO)5(κ2-diphosphine)(μ-edt)2] (diphosphine = dppv, dppe, dppb, dppn) have been prepared and structurally characterized. All adopt an anti arrangement of the dithiolate bridges, and PPh3 substitution occurs at the apical positions of the outer iron atoms, while the diphosphine complexes exist only in the dibasal form in both the solid state and solution. The carbonyl on the central iron atom is semibridging, and this leads to a rotated structure between the bridged diiron center. IR studies reveal that all complexes are inert to protonation by HBF4·Et2O, but addition of acid to the pentacarbonyl complexes results in one-electron oxidation to yield the moderately stable cations [Fe3(CO)5(PPh3)2(μ-edt)2]+ and [Fe3(CO)5(κ2-diphosphine)(μ-edt)2]+, species which also result upon oxidation by [Cp2Fe][PF6]. The electrochemistry of the formally Fe(I)–Fe(II)–Fe(I) complexes has been investigated. Each undergoes a quasi-reversible oxidation, the potential of which is sensitive to phosphine substitution, generally occurring between 0.15 and 0.50 V, although [Fe3(CO)5(PPh3)2(μ-edt)2] is oxidized at −0.05 V. Reduction of all complexes is irreversible and is again sensitive to phosphine substitution, varying between −1.47 V for [Fe3(CO)7(μ-edt)2] and around −1.7 V for phosphine-substituted complexes. In their one-electron-reduced states, all complexes are catalysts for the reduction of protons to hydrogen, the catalytic overpotential being increased upon successive phosphine substitution. In comparison to the diiron complex [Fe2(CO)6(μ-edt)], [Fe3(CO)7(μ-edt)2] catalyzes proton reduction at 0.36 V less negative potentials. Electronic structure calculations have been carried out in order to fully elucidate the nature of the oxidation and reduction processes. In all complexes, the HOMO comprises an iron–iron bonding orbital localized between the two iron

  20. Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe3(CO)7(μ-edt)2] and Phosphine Derivatives [Fe3(CO)7-x (PPh3) x (μ-edt)2] (x = 1, 2) and [Fe3(CO)5(κ(2)-diphosphine)(μ-edt)2] as Proton Reduction Catalysts.

    PubMed

    Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G; Basak-Modi, Sucharita; Holt, Katherine B; Kabir, Shariff E; Nordlander, Ebbe; Richmond, Michael G; Hogarth, Graeme

    2014-03-24

    The mixed-valence triiron complexes [Fe3(CO)7-x (PPh3) x (μ-edt)2] (x = 0-2; edt = SCH2CH2S) and [Fe3(CO)5(κ(2)-diphosphine)(μ-edt)2] (diphosphine = dppv, dppe, dppb, dppn) have been prepared and structurally characterized. All adopt an anti arrangement of the dithiolate bridges, and PPh3 substitution occurs at the apical positions of the outer iron atoms, while the diphosphine complexes exist only in the dibasal form in both the solid state and solution. The carbonyl on the central iron atom is semibridging, and this leads to a rotated structure between the bridged diiron center. IR studies reveal that all complexes are inert to protonation by HBF4·Et2O, but addition of acid to the pentacarbonyl complexes results in one-electron oxidation to yield the moderately stable cations [Fe3(CO)5(PPh3)2(μ-edt)2](+) and [Fe3(CO)5(κ(2)-diphosphine)(μ-edt)2](+), species which also result upon oxidation by [Cp2Fe][PF6]. The electrochemistry of the formally Fe(I)-Fe(II)-Fe(I) complexes has been investigated. Each undergoes a quasi-reversible oxidation, the potential of which is sensitive to phosphine substitution, generally occurring between 0.15 and 0.50 V, although [Fe3(CO)5(PPh3)2(μ-edt)2] is oxidized at -0.05 V. Reduction of all complexes is irreversible and is again sensitive to phosphine substitution, varying between -1.47 V for [Fe3(CO)7(μ-edt)2] and around -1.7 V for phosphine-substituted complexes. In their one-electron-reduced states, all complexes are catalysts for the reduction of protons to hydrogen, the catalytic overpotential being increased upon successive phosphine substitution. In comparison to the diiron complex [Fe2(CO)6(μ-edt)], [Fe3(CO)7(μ-edt)2] catalyzes proton reduction at 0.36 V less negative potentials. Electronic structure calculations have been carried out in order to fully elucidate the nature of the oxidation and reduction processes. In all complexes, the HOMO comprises an iron-iron bonding orbital localized between the two iron atoms

  1. (NH{sub 4})[V{sub 1-x}{sup III}V{sub x}{sup IV}(AsO{sub 4})F{sub 1-x}O{sub x}]: A new mixed valence vanadium(III,IV) fluoro-arsenate with ferromagnetic interactions and electronic conductivity

    SciTech Connect

    Berrocal, Teresa

    2009-01-15

    A new mixed valence vanadium(III,IV) fluoro-arsenate compound, with formula (NH{sub 4})[V{sub 1-x}{sup III}V{sub x}{sup IV}(AsO{sub 4})F{sub 1-x}O{sub x}] and KTP structure-type, has been synthesized by mild hydrothermal techniques. The crystal structure has been solved from single crystal X-ray diffraction data in the Pna2{sub 1} orthorhombic space group. The unit-cell parameters are a=13.196(2) A, b=6.628(1) A and c=10.7379(7) A with Z=8. The final R factors were R1=0.0438 and wR2=0.0943 [all data]. The crystal structure consists of a three-dimensional framework formed by (V{sup III,IV}O{sub 4}F{sub 2}) octahedra and (AsO{sub 4}){sup 3-} tetrahedra arsenate oxoanions. The vanadium(III,IV) cations, from the (V{sup III,IV}O{sub 4}F{sub 2}) octahedra, are linked through the fluorine atoms giving rise to zigzag chains. The ammonium cations are located in the cavities of the structure compensating the anionic charge of the [V{sub 1-x}{sup III}V{sub x}{sup IV}(AsO{sub 4})F{sub 1-x}O{sub x}]{sup -} inorganic skeleton. The thermal stability limit of the phase is 345 deg. C, around to this temperature the ammonium cation and fluoride anion are lost. The IR spectrum shows the characteristic bands of the (NH{sub 4}){sup +} and (AsO{sub 4}){sup 3-} ions. Magnetic measurements indicate the existence of weak ferromagnetic interactions. Electronic conductivity, via a hopping mechanism, occurs with an activation energy of 0.66 eV. - Graphical abstract: Polyhedral view of the crystal structure of (NH{sub 4})[V{sup III}{sub 1-x}V{sup IV}{sub x}(AsO{sub 4})F{sub 1-x}O{sub x}].

  2. Heterogeneous Catalysis.

    ERIC Educational Resources Information Center

    Miranda, R.

    1989-01-01

    Described is a heterogeneous catalysis course which has elements of materials processing embedded in the classical format of catalytic mechanisms and surface chemistry. A course outline and list of examples of recent review papers written by students are provided. (MVL)

  3. An Analysis Framework for Investigating the Trade-offs Between System Performance and Energy Consumption in a Heterogeneous Computing Environment

    SciTech Connect

    Friese, Ryan; Khemka, Bhavesh; Maciejewski, Anthony A; Siegel, Howard Jay; Koenig, Gregory A; Powers, Sarah S; Hilton, Marcia M; Rambharos, Rajendra; Okonski, Gene D; Poole, Stephen W

    2013-01-01

    Rising costs of energy consumption and an ongoing effort for increases in computing performance are leading to a significant need for energy-efficient computing. Before systems such as supercomputers, servers, and datacenters can begin operating in an energy-efficient manner, the energy consumption and performance characteristics of the system must be analyzed. In this paper, we provide an analysis framework that will allow a system administrator to investigate the tradeoffs between system energy consumption and utility earned by a system (as a measure of system performance). We model these trade-offs as a bi-objective resource allocation problem. We use a popular multi-objective genetic algorithm to construct Pareto fronts to illustrate how different resource allocations can cause a system to consume significantly different amounts of energy and earn different amounts of utility. We demonstrate our analysis framework using real data collected from online benchmarks, and further provide a method to create larger data sets that exhibit similar heterogeneity characteristics to real data sets. This analysis framework can provide system administrators with insight to make intelligent scheduling decisions based on the energy and utility needs of their systems.

  4. Modeling blood flow heterogeneity.

    PubMed

    King, R B; Raymond, G M; Bassingthwaighte, J B

    1996-01-01

    It has been known for some time that regional blood flows within an organ are not uniform. Useful measures of heterogeneity of regional blood flows are the standard deviation and coefficient of variation or relative dispersion of the probability density function (PDF) of regional flows obtained from the regional concentrations of tracers that are deposited in proportion to blood flow. When a mathematical model is used to analyze dilution curves after tracer solute administration, for many solutes it is important to account for flow heterogeneity and the wide range of transit times through multiple pathways in parallel. Failure to do so leads to bias in the estimates of volumes of distribution and membrane conductances. Since in practice the number of paths used should be relatively small, the analysis is sensitive to the choice of the individual elements used to approximate the distribution of flows or transit times. Presented here is a method for modeling heterogeneous flow through an organ using a scheme that covers both the high flow and long transit time extremes of the flow distribution. With this method, numerical experiments are performed to determine the errors made in estimating parameters when flow heterogeneity is ignored, in both the absence and presence of noise. The magnitude of the errors in the estimates depends upon the system parameters, the amount of flow heterogeneity present, and whether the shape of the input function is known. In some cases, some parameters may be estimated to within 10% when heterogeneity is ignored (homogeneous model), but errors of 15-20% may result, even when the level of heterogeneity is modest. In repeated trials in the presence of 5% noise, the mean of the estimates was always closer to the true value with the heterogeneous model than when heterogeneity was ignored, but the distributions of the estimates from the homogeneous and heterogeneous models overlapped for some parameters when outflow dilution curves were

  5. Establishing a geochemical heterogeneity model for a contaminated vadose zone--aquifer system.

    PubMed

    Murray, Christopher J; Zachara, John M; McKinley, James P; Ward, Andy; Bott, Yi-Ju; Draper, Kate; Moore, Dean

    2013-10-01

    A large set of sediment samples from a 1600 m² experimental plot within a 2.2 km² vadose zone and groundwater uranium (VI) plume was subject to physical, chemical, and mineralogic characterization. The plot is being used for field experimentation on U(VI) recharge and transport processes within a persistent groundwater plume that exists in the groundwater-river interaction zone of the Columbia River at the U.S. DOE Hanford site. The samples were obtained during the installation of 35 tightly spaced (10 m separation) groundwater monitoring wells. The characterization measurements for each sample included total contaminant concentrations (U and Cu primarily), bicarbonate extractable U(VI), sequential ²³⁸U(VI) contaminant desorption Kd, ²³³U(VI) adsorption K(d), grain size distribution, surface area, extractable poorly crystalline Fe(III) oxides, and mineralogy. The characterization objective was to inform a conceptual model of coupled processes controlling the anomalous longevity of the plume, and to quantify the spatial heterogeneity of the contaminant inventory and the primary properties effecting reactive transport. Correlations were drawn between chemical, physical, and reaction properties, and Gaussian simulation was used to compute multiple 3-D realizations of extractable U(VI), the ²³³U(VI) adsorption K(d), and the distribution of the reactive <2 mm fraction. Adsorbed contaminant U(VI) was highest in the vadose zone and the zone of seasonal water table fluctuation lying at its base. Adsorbed U(VI) was measureable, but low, in the groundwater plume region where very high hydraulic conductivities existed. The distribution of adsorbed U(VI) displayed no apparent correlation with sediment physical or chemical properties. Desorption [²³⁸U(IV)] and adsorption [²³³U(VI)] K(d) values showed appreciable differences due to mass transfer controlled surface complexation and the effects of long subsurface residence times. The ²³³U(VI) adsorption K

  6. Establishing a geochemical heterogeneity model for a contaminated vadose zone - Aquifer system

    NASA Astrophysics Data System (ADS)

    Murray, Christopher J.; Zachara, John M.; McKinley, James P.; Ward, Andy; Bott, Yi-Ju; Draper, Kate; Moore, Dean

    2013-10-01

    A large set of sediment samples from a 1600 m2 experimental plot within a 2.2 km2 vadose zone and groundwater uranium (VI) plume was subject to physical, chemical, and mineralogic characterization. The plot is being used for field experimentation on U(VI) recharge and transport processes within a persistent groundwater plume that exists in the groundwater-river interaction zone of the Columbia River at the U.S. DOE Hanford site. The samples were obtained during the installation of 35 tightly spaced (10 m separation) groundwater monitoring wells. The characterization measurements for each sample included total contaminant concentrations (U and Cu primarily), bicarbonate extractable U(VI), sequential 238U(VI) contaminant desorption Kd, 233U(VI) adsorption Kd, grain size distribution, surface area, extractable poorly crystalline Fe(III) oxides, and mineralogy. The characterization objective was to inform a conceptual model of coupled processes controlling the anomalous longevity of the plume, and to quantify the spatial heterogeneity of the contaminant inventory and the primary properties effecting reactive transport. Correlations were drawn between chemical, physical, and reaction properties, and Gaussian simulation was used to compute multiple 3-D realizations of extractable U(VI), the 233U(VI) adsorption Kd, and the distribution of the reactive < 2 mm fraction. Adsorbed contaminant U(VI) was highest in the vadose zone and the zone of seasonal water table fluctuation lying at its base. Adsorbed U(VI) was measureable, but low, in the groundwater plume region where very high hydraulic conductivities existed. The distribution of adsorbed U(VI) displayed no apparent correlation with sediment physical or chemical properties. Desorption [238U(IV)] and adsorption [233U(VI)] Kd values showed appreciable differences due to mass transfer controlled surface complexation and the effects of long subsurface residence times. The 233U(VI) adsorption Kd, a combined measure of

  7. SU-E-T-162: Evaluation of Dose Calculation of RayStation Planning System in Heterogeneous Media

    SciTech Connect

    Xu, H; Yi, B; Chung, H; Prado, K; Chen, S

    2014-06-01

    Purpose: To investigate the clinical reliability of heterogeneity-based dose algorithm using RayStation treatment planning system v.4.0. Methods: The collapsed cone dose calculations in RayStation (RaySearch, Sweden) were compared with the measurements (ion chamber and EBT2 film) and with an in-house Monte Carlo algorithm. A heterogeneous multi-layer phantom and CT images of 4 lung cancer patients were used here. The phantom, composed of multiple solid water slabs and Styrofoams, was irradiated with 6MV beams perpendicular to the layers. The MLC-defined field sizes were 5×5, 10×10, 15×15 and 20×20cm{sup 2}. The chamber was positioned at center of central solid water layer, and the films were placed at interfaces of solid water and Styrofoam. The RayStation dose and Monte Carlo dose were compared by performing absolute gamma analysis (3mm/3%): 1D gamma for PDD in the phantom and 3D gamma for patient volumes receiving dose above 10% of maximum dose. Results: The point dose differences between RayStation and ion chamber measurement were smaller than 1% for all of the field sizes. Between RayStation and film measurement, 5×5cm2 field had the maximum differences : <4mm for the penumbra and <0.3mm for the field width at all Styrofoam-and-solid-water interfaces. The absolute gamma analysis showed good agreement between RayStation and Monte Carlo. For PDD along beam axis in the phantom, the 1D gamma was 95.4, 98.6, 99.6 and 99.3% for field size 5×5, 10×10, 15×15 and 20×202 respectively. For dose comparison using patient CT images, 3D gamma was > 95% for all the patients. Conclusion: With respect to ion chamber/film measurement and Monte Carlo calculation, the collapsed cone algorithm in RayStation computed reasonable dose in both phantom and patient cases. Heterogeneity-based dose calculation of RayStation is clinically acceptable in heterogeneous media.

  8. Use of Persistent Identifiers to link Heterogeneous Data Systems in the Integrated Earth Data Applications (IEDA) Facility

    NASA Astrophysics Data System (ADS)

    Hsu, L.; Lehnert, K. A.; Carbotte, S. M.; Arko, R. A.; Ferrini, V.; O'hara, S. H.; Walker, J. D.

    2012-12-01

    The Integrated Earth Data Applications (IEDA) facility maintains multiple data systems with a wide range of solid earth data types from the marine, terrestrial, and polar environments. Examples of the different data types include syntheses of ultra-high resolution seafloor bathymetry collected on large collaborative cruises and analytical geochemistry measurements collected by single investigators in small, unique projects. These different data types have historically been channeled into separate, discipline-specific databases with search and retrieval tailored for the specific data type. However, a current major goal is to integrate data from different systems to allow interdisciplinary data discovery and scientific analysis. To increase discovery and access across these heterogeneous systems, IEDA employs several unique IDs, including sample IDs (International Geo Sample Number, IGSN), person IDs (GeoPass ID), funding award IDs (NSF Award Number), cruise IDs (from the Marine Geoscience Data System Expedition Metadata Catalog), dataset IDs (DOIs), and publication IDs (DOIs). These IDs allow linking of a sample registry (System for Earth SAmple Registration), data libraries and repositories (e.g. Geochemical Research Library, Marine Geoscience Data System), integrated synthesis databases (e.g. EarthChem Portal, PetDB), and investigator services (IEDA Data Compliance Tool). The linked systems allow efficient discovery of related data across different levels of granularity. In addition, IEDA data systems maintain links with several external data systems, including digital journal publishers. Links have been established between the EarthChem Portal and ScienceDirect through publication DOIs, returning sample-level objects and geochemical analyses for a particular publication. Linking IEDA-hosted data to digital publications with IGSNs at the sample level and with IEDA-allocated dataset DOIs are under development. As an example, an individual investigator could sign up

  9. Performance of Goddard Earth Observing System GCM Column Radiation Models under Heterogeneous Cloud Conditions

    NASA Technical Reports Server (NTRS)

    Oreopoulos, L.; Chou, M.-D.; Khairoutdinov, M.; Barker, H. W.; Cahalan, R. F.

    2003-01-01

    We test the performance of the shortwave (SW) and longwave (LW) Column Radiation Models (CORAMs) of Chou and collaborators with heterogeneous cloud fields from a global single-day dataset produced by NCAR's Community Atmospheric Model with a 2-D CRM installed in each gridbox. The original SW version of the CORAM performs quite well compared to reference Independent Column Approximation (ICA) calculations for boundary fluxes, largely due to the success of a combined overlap and cloud scaling parameterization scheme. The absolute magnitude of errors relative to ICA are even smaller for the LW CORAM which applies similar overlap. The vertical distribution of heating and cooling within the atmosphere is also simulated quite well with daily-averaged zonal errors always below 0.3 K/d for SW heating rates and 0.6 K/d for LW cooling rates. The SW CORAM's performance improves by introducing a scheme that accounts for cloud inhomogeneity. These results suggest that previous studies demonstrating the inaccuracy of plane-parallel models may have unfairly focused on worst scenario cases, and that current radiative transfer algorithms of General Circulation Models (GCMs) may be more capable than previously thought in estimating realistic spatial and temporal averages of radiative fluxes, as long as they are provided with correct mean cloud profiles. However, even if the errors of the particular CORAMs are small, they seem to be systematic, and the impact of the biases can be fully assessed only with GCM climate simulations.

  10. Non local Lotka-Volterra system with cross-diffusion in an heterogeneous medium.

    PubMed

    Fontbona, Joaquin; Méléard, Sylvie

    2015-03-01

    We introduce a stochastic individual model for the spatial behavior of an animal population of dispersive and competitive species, considering various kinds of biological effects, such as heterogeneity of environmental conditions, mutual attractive or repulsive interactions between individuals or competition between them for resources. As a consequence of the study of the large population limit, global existence of a nonnegative weak solution to a multidimensional parabolic strongly coupled model of competing species is proved. The main new feature of the corresponding integro-differential equation is the nonlocal nonlinearity appearing in the diffusion terms, which may depend on the spatial densities of all population types. Moreover, the diffusion matrix is generally not strictly positive definite and the cross-diffusion effect allows for influences growing linearly with the subpopulations' sizes. We prove uniqueness of the finite measure-valued solution and give conditions under which the solution takes values in a functional space. We then make the competition kernels converge to a Dirac measure and obtain the existence of a solution to a locally competitive version of the previous equation. The techniques are essentially based on the underlying stochastic flow related to the dispersive part of the dynamics, and the use of suitable dual distances in the space of finite measures. PMID:24710661

  11. A new approach to network heterogeneity: Polymerization Induced Phase Separation in photo-initiated, free-radical methacrylic systems.

    PubMed

    Szczepanski, Caroline R; Pfeifer, Carmem S; Stansbury, Jeffrey W

    2012-09-28

    Non-reactive, thermoplastic prepolymers (poly- methyl, ethyl and butyl methacrylate) were added to a model homopolymer matrix composed of triethylene glycol dimethacrylate (TEGDMA) to form heterogeneous networks via polymerization induced phase separation (PIPS). PIPS creates networks with distinct phase structure that can partially compensate for volumetric shrinkage during polymerization through localized internal volume expansion. This investigation utilizes purely photo-initiated, free-radical systems, broadening the scope of applications for PIPS since these processing conditions have not been studied previously.The introduction of prepolymer into TEGDMA monomer resulted in stable, homogeneous monomer formulations, most of which underwent PIPS upon photo-irradiation, creating heterogeneous networks. During polymerization the presence of prepolymer enhanced autoacceleration, allowing for a more extensive ambient cure of the material. Phase separation, as characterized by dynamic changes in sample turbidity, was monitored simultaneously with monomer conversion and either preceded or was coincident with network gelation. Dynamic mechanical analysis shows a broadening of the tan delta peak and secondary peak formation, characteristic of phase-separated materials, indicating one phase rich in prepolymer and another depleted form upon phase separation. In certain cases, PIPS leads to an enhanced physical reduction of volumetric shrinkage, which is attractive for many applications including dental composite materials. PMID:23109733

  12. Towards heterogeneous distributed debugging

    SciTech Connect

    Damodaran-Kamal, S.K.

    1995-04-01

    Several years of research and development in parallel debugger design have given up several techniques, though implemented in a wide range of tools for an equally wide range of systems. This paper is an evaluation of these myriad techniques as applied to the design of a heterogeneous distributed debugger. The evaluation is based on what features users perceive as useful, as well as the ease of implementation of the features using the available technology. A preliminary architecture for such a heterogeneous tool is proposed. Our effort in this paper is significantly different from the other efforts at creating portable and heterogeneous distributed debuggers in that we concentrate on support for all the important issues in parallel debugging, instead of simply concentrating on portability and heterogeneity.

  13. Nonstationarity of the electrical resistivity and soil moisture relationship in a heterogeneous soil system: a case study

    NASA Astrophysics Data System (ADS)

    Michot, Didier; Thomas, Zahra; Adam, Issifou

    2016-06-01

    Understanding the role of vegetation in the interface between the atmosphere and groundwater is the most decisive key in analyzing the processes involved in water transfer. The main effect of vegetation is its root water uptake, which significantly modifies the processes involved in water transfer in the vadose zone. This paper focuses on mapping temporal and spatial changes in soil moisture using electrical resistivity tomography (ERT). The main objective is to assess how electrical resistivity (ER) is useful for mapping water distribution along a heterogeneous toposequence crossed by a hedgerow. Ten ERT were performed over the studied period for a 28 m long toposequence and compared to matric potential and groundwater level measurements. Soil volumetric water content (VWC) was predicted with two methods: (i) from ER using the Waxman and Smits model (ii) and from matric potential using an experimental retention curve fitted by a Van Genuchten model. Probability density functions (PDFs) of our set of data show that the largest change in mean ER and matric potential was observed in the topsoil layer. We then analyzed the consistency between ER and point measurements in this layer by extracting the arrays at the junction of ER grids and point measurements. PDFs of ER maps at each monitoring time (from T01 to T10) were also calculated to select the most contrasting distributions, corresponding to the wettest (T06) and driest states (T10). Results of ER were consistent with matric-potential measurements, with two different behaviors for locations inside and outside the root zone. A consistent correlation between VWC values from the Waxman and Smits model and those obtained from the retention curve was observed outside the root zone. The heterogeneous soil system inside the root zone shows a different pattern in this relationship. A shift in the relationship between ER and soil moisture for the locations outside and inside the root zone highlights the nonstationarity

  14. Non-stationarity of electrical resistivity and soil moisture relationship in heterogeneous soil system: a case study

    NASA Astrophysics Data System (ADS)

    Michot, D.; Thomas, Z.; Adam, I.

    2015-09-01

    Root uptake is the most decisive key in water transfer involving soil and vegetation. It depends on water availability which can be evaluated by punctual measurements. Additionally, surface geophysical methods such as Electrical Resistivity Tomography (ERT) provide larger spatial scales. This paper focuses on investigating temporal and spatial soil moisture changes, along a toposequence crossed by a hedgerow, using ERT and punctual measurements. 10 ERT were performed over the studied period for a 28 m long transect and compared to matric potential and groundwater level measurements. Soil Volumetric Water Content (VWC) was predicted using two methods (i) from ER using Waxman and Smits model (ii) and from matric potential using experimental retention curve fitted by Van Genuchten model. Probability Density Functions (Pdfs) of our set of data show that the largest change, in mean values of ER as well as matric potential, was observed in the topsoil layer. We then analyzed the consistency between ER and punctual measurements in this layer by extracting the arrays in the junction between ER grids and punctual measurements. Pdfs of ER maps at each monitoring time (from T01 to T10) were also calculated to select the more contrasted distributions corresponding to the wettest (T06) and driest states (T10). Results of ER were consistent with matric potential measurements with two different behaviors for locations inside and outside the root zone. A strong correlation (r = 0.9) between VWC values from Waxman and Smits model and those obtained from retention curve was observed outside the root zone. The heterogeneous soil system inside the root zone shows a different pattern in this relationship. The shift in the relationship between ER and soil moisture for the locations outside and inside the root zone highlights the non-stationarity in heterogeneous soil system. Such systems were actually related to the high hedgerow root density and also to a particular topographical

  15. Electron-vibrational effects in the tunnel current through polycentric systems

    NASA Astrophysics Data System (ADS)

    Borshch, S. A.; Chibotaru, L. F.; Rousseau-Violet, J.

    1998-04-01

    The conductivity of polynuclear cluster situated between two metallic electrodes is studied within the semiclassical approximation. The conductivity depends on the shape of adiabatic potential surface of `cluster + excess electron' mixed-valence system which is entirely governed by the relationship between the intramolecular electron transfer and the vibronic coupling. The specific cases of dimer and trimer molecules are illustrated through conductivity and current calculations. It is shown that localization→delocalization transitions in mixed-valence clusters are accompanied by more or less abrupt changes in the molecular conductivity. However, the behavior of molecular conductivity and tunnel current is determined not only by the type of electronic distribution but also by the density of accessible electron-vibrational states.

  16. Hybrid Broad Phase Contact Detection Method for Lunar/Mars Regolith Modeling Designed for Use on Heterogeneous Computer Systems

    NASA Astrophysics Data System (ADS)

    Kulchitsky, A. V.; Johnson, J. B.

    2010-12-01

    Discrete element method (DEM) simulation is used for the modeling of mobility and excavation on Mars and the Moon, due to many prohibitive limitations of continuum models. One of the most computationally expensive parts of all DEM codes is contact detection between different particles and objects in the system. Taking a naive approach, the operation costs grow as a square of the number of elements. This is prohibitive even for a small number of particles. Instead, most of the impossible contacts are filtered by broad phase contact detection systems. However, such systems are generally hard to run on parallel heterogeneous systems due to many conditionals and to large global memory transactions. In this work, we report on a new broad phase contact detection system, suitable for heterogeneous computational systems such as the IBM Cell and CPU/GPU systems. The approach is based on space partitioning and sweep and prune methods. The particle space is divided by regular columns, where every column is filled with particles. Each particle belongs to up to 4 columns. A sweep and prune method is used in every column. Due to every column containing number of particles proportional to a cubic root of total number of particles, the column fits in small messages or in small memory chunks and can be independently processed on a small operational unit, such as an SPU on the IBM Cell processor. The special method used to enforce the contact list produced by this procedure, so that it contain no duplicates of collisions. Further parallelization is allowed on other stages due to this feature of the method, as well. We discuss the usage and performance of this method on an IBM Cell QS22 cluster with 12 blades, available at Arctic Region Supercomputing Center. We compare to CPU based supercomputers. To make the code portable between different systems, we abstract the parallel level to a separate software library. The main code is "aware" it needs to run in a parallel mode. However

  17. Correlation between 1H FID and T1rho components in heterogeneous polymer systems: an application to SBS.

    PubMed

    Ferrini, V; Forte, C; Geppi, M; Pizzanelli, S; Veracini, C A

    2005-06-01

    Wideline 1H FID and relaxation measurements of a relatively simple motionally heterogeneous system, the triblock copolymer styrene-butadiene-styrene, have been performed in a temperature range between the polystyrene and polybutadiene glass transition temperatures. The two FID and the two spin lattice relaxation time in the rotating frame (T1rho) components found at each temperature have been correlated by means of a two-dimensional approach. It is shown that this approach allows dynamic information, not accessible simply by interpreting proton T1 and T1rho data, to be revealed. In the case examined, the correlation found could be confirmed by high-resolution 1H T1rho-selective 13C Cross Polarization experiments. PMID:15799878

  18. InterMine: a flexible data warehouse system for the integration and analysis of heterogeneous biological data

    PubMed Central

    Smith, Richard N.; Aleksic, Jelena; Butano, Daniela; Carr, Adrian; Contrino, Sergio; Hu, Fengyuan; Lyne, Mike; Lyne, Rachel; Kalderimis, Alex; Rutherford, Kim; Stepan, Radek; Sullivan, Julie; Wakeling, Matthew; Watkins, Xavier; Micklem, Gos

    2012-01-01

    Summary: InterMine is an open-source data warehouse system that facilitates the building of databases with complex data integration requirements and a need for a fast customizable query facility. Using InterMine, large biological databases can be created from a range of heterogeneous data sources, and the extensible data model allows for easy integration of new data types. The analysis tools include a flexible query builder, genomic region search and a library of ‘widgets’ performing various statistical analyses. The results can be exported in many commonly used formats. InterMine is a fully extensible framework where developers can add new tools and functionality. Additionally, there is a comprehensive set of web services, for which client libraries are provided in five commonly used programming languages. Availability: Freely available from http://www.intermine.org under the LGPL license. Contact: g.micklem@gen.cam.ac.uk Supplementary information: Supplementary data are available at Bioinformatics online. PMID:23023984

  19. Effects of Microbial Colonization, Liquid Flow and Textural Heterogeneities on Gas-Phase Transport in Unsaturated Systems

    NASA Astrophysics Data System (ADS)

    Parker, L. B.; Yarwood, R. R.; Kraft, E. L.; Selker, J. S.

    2003-12-01

    Gaseous flow dynamics in unsaturated media were examined with respect to microbial colonization, liquid flow rates, and textural heterogeneities. A light transmission chamber consisting of two glass sheets mounted in an aluminum frame in front of a light bank was packed with translucent quartz sand and brought to unsaturated conditions. To visualize gas transport, carbon dioxide was introduced to the chamber at varying rates in combination with different liquid flow rates and textural inclusions. A methyl red pH indicator solution was used in conjunction with a liquid-cooled camera to monitor carbon dioxide concentrations and infer transport dynamics throughout the system. To explore whether gas-phase nutrients would stimulate microbial growth, acetate and ammonia vapors were pumped through a chamber inoculated with Pseudomonas fluorescens HK44. Naphthalene vapor pulses were used to induce bioluminescence, allowing imaging of responsive colonies.

  20. Interests of hydrogeological observatories for characterizing heterogeneous groundwater systems: the example of the Ploemeur hard-rock aquifer (French Brittany)

    NASA Astrophysics Data System (ADS)

    Bour, O.; Le Borgne, T.; Aquilina, L.; Labasque, T.; Lavenant, N.; Boudin, F.; Leray, S.; De Dreuzy, J.; Longuevergne, L.; Hochreutener, R.; Davy, P.

    2012-12-01

    Heterogeneous aquifers are often poorly constrained by the available data. There is a strong need of characterizing at multiple space and time scales heterogeneous groundwater systems to improve model predictions. Here, we present results from the site of Ploemeur (French Brittany) that belongs to the network of hydrogeological sites H+, and where complementarity approaches have been developed for almost fifteen years. This outstandingly heterogeneous crystalline rock aquifer is used for water supply at a rate of about 10^6 m3 per year since 1991. The geology of the area is relatively complex and involves two main structures: a highly fractured contact zone between the Ploemeur's granite and the overlying micaschists, and a steeply dipping fault striking North 20°. The contact zone in itself consists of alternating deformed granitic sheets and enclaves of micaschists, pegmatite and aplite dykes, and locally mylonites and pegmatite-bearing breccias that are often associated with major borehole inflows. At the site scale - typically a square kilometer - and at relatively shallow depth (100 to 150 m), the connectivity of the main flow paths and the hydraulic properties are relatively well constrained and quantified thanks to cross-borehole flowmeter tests and traditional pumping tests. However, such data are relatively limited in explaining the functioning of this confined groundwater system at the regional scale. Groundwater chemistry and groundwater dating permit to go further to identify distinct reservoirs and in particular a relatively deep groundwater component whose age is older than 50 years. Groundwater temperature measurements demonstrate the role of the pumping that influences greatly the spatial distribution of groundwater temperature and quality. Moreover, it suggests that the main water supply comes from a depth of at least 300 meters. This implies relatively deep groundwater circulation that can be achieved only thanks to major permeable fault zone. At

  1. Multilevel Methodology for Simulation of Spatio-Temporal Systems with Heterogeneous Activity; Application to Spread of Valley Fever Fungus

    USGS Publications Warehouse

    Jammalamadaka, Rajanikanth

    2009-01-01

    This report consists of a dissertation submitted to the faculty of the Department of Electrical and Computer Engineering, in partial fulfillment of the requirements for the degree of Doctor of Philosophy, Graduate College, The University of Arizona, 2008. Spatio-temporal systems with heterogeneity in their structure and behavior have two major problems associated with them. The first one is that such complex real world systems extend over very large spatial and temporal domains and consume so many computational resources to simulate that they are infeasible to study with current computational platforms. The second one is that the data available for understanding such systems is limited because they are spread over space and time making it hard to obtain micro and macro measurements. This also makes it difficult to get the data for validation of their constituent processes while simultaneously considering their global behavior. For example, the valley fever fungus considered in this dissertation is spread over a large spatial grid in the arid Southwest and typically needs to be simulated over several decades of time to obtain useful information. It is also hard to get the temperature and moisture data (which are two critical factors on which the survival of the valley fever fungus depends) at every grid point of the spatial domain over the region of study. In order to address the first problem, we develop a method based on the discrete event system specification which exploits the heterogeneity in the activity of the spatio-temporal system and which has been shown to be effective in solving relatively simple partial differential equation systems. The benefit of addressing the first problem is that it now makes it feasible to address the second problem. We address the second problem by making use of a multilevel methodology based on modeling and simulation and systems theory. This methodology helps us in the construction of models with different resolutions (base and

  2. Spatial variability in the soil water content of a Mediterranean agroforestry system with high soil heterogeneity

    NASA Astrophysics Data System (ADS)

    Molina, Antonio Jaime; Llorens, Pilar; Aranda, Xavier; Savé, Robert; Biel, Carmen

    2013-04-01

    Variability of soil water content is known to increase with the size of spatial domain in which measurements are taken. At field scale, heterogeneity in soil, vegetation, topography, water input volume and management affects, among other factors, hydrologic plot behaviour under different mean soil water contents. The present work studies how the spatial variability of soil water content (SWC) is affected by soil type (texture, percentage of stones and the combination of them) in a timber-orientated plantation of cherry tree (Prunus avium) under Mediterranean climatic conditions. The experimental design is a randomized block one with 3 blocks * 4 treatments, based on two factors: irrigation (6 plots irrigated versus 6 plots not irrigated) and soil management (6 plots tillaged versus 6 plots not tillaged). SWC is continuously measured at 25, 50 and 100 cm depth with FDR sensors, located at two positions in each treatment: under tree influence and 2.5 m apart. This study presents the results of the monitoring during 2012 of the 24 sensors located at the 25 cm depth. In each of the measurement point, texture and percentage of stones were measured. Sandy-loam, sandy-clay-loam and loam textures were found together with a percentage of stones ranging from 20 to 70 %. The results indicated that the relationship between the daily mean SWC and its standard deviation, a common procedure used to study spatial variability, changed with texture, percentage of stones and the estimation of field capacity from the combination of both. Temporal stability analysis of SWC showed a clear pattern related to field capacity, with the measurement points of the sandy-loam texture and the high percentage of stones showing the maximun negative diference with the global mean. The high range in the mean relative difference observed (± 75 %), could indicate that the studied plot may be considered as a good field-laboratory to extrapolate results at higher spatial scales. Furthermore, the

  3. Heterogeneity in a communal cattle-farming system in a zone endemic for foot and mouth disease in South Africa.

    PubMed

    Van Schalkwyk, Ockert Louis; De Clercq, Eva M; De Pus, Claudia; Hendrickx, Guy; Van den Bossche, Peter; Knobel, Darryn L

    2016-01-01

    In South Africa, communal livestock farming is predominant in the foot and mouth disease control zone adjacent to the Greater Kruger National Park (KNP), where infected African buffaloes are common. During routine veterinary inspections of cattle in this area, a large amount of production and demographic parameters were being recorded. These data were collated for a five-year period (2003-2007) in three study sites to better understand the temporal dynamics and spatial heterogeneity in this system. A decreasing gradient from South to North with respect to both human and cattle population densities was observed. Rainfall and human population density alone could explain 71% of the variation in cattle density. Northern and central sites showed an overall decrease in total cattle numbers (15.1 and 2.9%, respectively), whereas a 28.6% increase was recorded in the South. The number of cattle owners in relation to cattle numbers remained stable during the study period. Only 4.0% of households in the South own cattle, compared to 13.7 and 12.7% in the North and Centre. The overall annual calving rate was 23.8%. Annual mortality rates ranged from 2.4 to 3.2%. Low calf mortality (2.1%) was recorded in the North compared to the South (11.6%). Annual off-take in the form of slaughter averaged 0.2, 11.7, and 11.0% in the North, Central and South sites, respectively. These figures provide valuable baseline data and demonstrate considerable spatial heterogeneity in cattle demography and production at this wildlife-livestock interface, which should be taken into consideration when performing disease risk assessments or designing disease control systems. PMID:27245790

  4. Incorporating Sedimentological Observations, Hydrogeophysics and conceptual Knowledge to Constrain 3D Numerical Heterogeneity Models of Coarse Alluvial Systems

    NASA Astrophysics Data System (ADS)

    Huber, E.; Huggenberger, P.

    2012-12-01

    Accurate predictions on groundwater flow and transport behavior within fluvial and glaciofluvial sediments, but also interaction with surface water bodies, rely on knowledge of distributed aquifer properties. The complexity of the depositional and erosional processes in fluvial systems leads to highly heterogeneous distributions of hydrogeological parameters. The system dynamics, such as aggradation rates and channel mobility of alluvial systems; its influence on the preservation potential of the key depositional elements in the geological record; and its influence on the heterogeneity scales and the relevance for groundwater hydraulics is topic of the presentation. The aims of our work are to find a relation between surface morphological structures and the sedimentary structures in vertical profiles (i.e. gravel pits or GPR sections) and to derive rules for the interpretation of horizontal time-slices from 3D GPR data. Based on these data we set-up conceptual models of the structures of coarse alluvial systems at different scales which can be tested by stochastic methods. Relevant depositional elements and a hierarchy or genetic relationship of such elements will be defined based on the knowledge of depositional processes in alluvial systems inferred from: field observations after major flood events; 2D and 3D GPR data; and from existing data derived from laboratory flumes. Extensive geophysical field experiments within the Tagliamento alluvial system gave new insights to the sedimentary structures developing at high flows. Owing to the fact that rivers often destroy at least part of their bed during or shortly after large floods and subsequently rebuild, it is not easy to establish a simple relationship between surface morphology and the sedimentary structures found in vertical sections of many alluvial outcrops. According to these findings we suppose that surface or near-surface structures will not catch the essence of heterogeneity of alluvial aquifers

  5. Geochemical heterogeneities and dynamics of magmas inside the plumbing system of a persistently active volcano: evidences from Stromboli

    NASA Astrophysics Data System (ADS)

    Pompilio, Massimo; Bertagnini, Antonella; Métrich, Nicole; Belhadj, Oulfa

    2010-05-01

    Shallow processes such as degassing, crystallization and magma drain-back commonly operate in the upper parts of the plumbing systems of open-conduit basaltic volcanoes, often hindering the identification of potentially important geochemical changes in the volcano systems. Stromboli, known for its long-lived persistent activity over the last 18 centuries, is a suitable subject of study for addressing this issue, since basaltic magmas presently erupting at in this volcano record both deep and shallow processes. We report petrological and geochemical data on magmas erupted by Stromboli since the beginning of the persistent activity, in order to find a correlation between magma composition and the dynamics of magma in the plumbing system. Geochemical data on deep-derived magmas erupted as pumice during paroxysmal eruptions allowed us to identify two distinct parental melts (1944- and 2003-Type). These magmas, in which geochemical differences are linked to source processes rather than crystal fractionation, have alternately fed the deep reservoir in the last two millennia several times. The chemical heterogeneities recorded in lava flows and the products of Strombolian activity testify to the extent of homogenization after magma recharges at shallow depths. Persistent heterogeneities in the shallow plumbing system have important implications for magma residence times calculated on the basis of time-series analysis. These models are based on the assumptions that the reservoir is well stirred and chemically homogeneous and that the time for the re-homogenization after recharge (or mixing) is shorter than the residence time. We argue that these models do not apply to present-day activity at Stromboli and may not apply to other open-conduit, persistently degassing basaltic volcanoes. Thus compositional variations within the shallow magma bodies provide only a biased signal of ongoing changes within the plumbing system. We conclude that source changes responsible for

  6. Seeing the Forage and the Trees: Scale and Spatial Heterogeneity in Mixed Hardwood Silvopastoral Systems

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Silvopastoral management attempts to optimize the biophysical interactions between pasture grasses, trees, and grazing animals to increase the productivity, efficiency, and sustainability of the entire system. Determining how best to space and thin trees within mixed hardwood silvopastures to provi...

  7. Lewis Carroll's Doublets Net of English Words: Network Heterogeneity in a Complex System

    PubMed Central

    Fushing, Hsieh; Chen, Chen; Hsieh, Yin-Chen; Farrell, Patrick

    2014-01-01

    Lewis Carroll's English word game Doublets is represented as a system of networks with each node being an English word and each connectivity edge confirming that its two ending words are equal in letter length, but different by exactly one letter. We show that this system, which we call the Doublets net, constitutes a complex body of linguistic knowledge concerning English word structure that has computable multiscale features. Distributed morphological, phonological and orthographic constraints and the language's local redundancy are seen at the node level. Phonological communities are seen at the network level. And a balancing act between the language's global efficiency and redundancy is seen at the system level. We develop a new measure of intrinsic node-to-node distance and a computational algorithm, called community geometry, which reveal the implicit multiscale structure within binary networks. Because the Doublets net is a modular complex cognitive system, the community geometry and computable multi-scale structural information may provide a foundation for understanding computational learning in many systems whose network structure has yet to be fully analyzed. PMID:25517974

  8. Lewis Carroll's Doublets net of English words: network heterogeneity in a complex system.

    PubMed

    Fushing, Hsieh; Chen, Chen; Hsieh, Yin-Chen; Farrell, Patrick

    2014-01-01

    Lewis Carroll's English word game Doublets is represented as a system of networks with each node being an English word and each connectivity edge confirming that its two ending words are equal in letter length, but different by exactly one letter. We show that this system, which we call the Doublets net, constitutes a complex body of linguistic knowledge concerning English word structure that has computable multiscale features. Distributed morphological, phonological and orthographic constraints and the language's local redundancy are seen at the node level. Phonological communities are seen at the network level. And a balancing act between the language's global efficiency and redundancy is seen at the system level. We develop a new measure of intrinsic node-to-node distance and a computational algorithm, called community geometry, which reveal the implicit multiscale structure within binary networks. Because the Doublets net is a modular complex cognitive system, the community geometry and computable multi-scale structural information may provide a foundation for understanding computational learning in many systems whose network structure has yet to be fully analyzed. PMID:25517974

  9. A vector-product information retrieval system adapted to heterogeneous, distributed computing environments

    NASA Technical Reports Server (NTRS)

    Rorvig, Mark E.

    1991-01-01

    Vector-product information retrieval (IR) systems produce retrieval results superior to all other searching methods but presently have no commercial implementations beyond the personal computer environment. The NASA Electronic Library Systems (NELS) provides a ranked list of the most likely relevant objects in collections in response to a natural language query. Additionally, the system is constructed using standards and tools (Unix, X-Windows, Notif, and TCP/IP) that permit its operation in organizations that possess many different hosts, workstations, and platforms. There are no known commercial equivalents to this product at this time. The product has applications in all corporate management environments, particularly those that are information intensive, such as finance, manufacturing, biotechnology, and research and development.

  10. Optimizing groundwater monitoring systems for landfills with random leaks under heterogeneous subsurface conditions

    NASA Astrophysics Data System (ADS)

    Yenigül, N. B.; Elfeki, A. M. M.; van den Akker, C.; Dekking, F. M.

    2013-12-01

    Landfills are one of the most common human activities threatening the natural groundwater quality. The landfill may leak, and the corresponding plumes may contaminate an area, entailing costly remediation measures. The objective of the installation of monitoring systems at landfill sites is to detect the contaminant plumes before they reach the regulatory compliance boundary in order to enable cost-effective counter measures. In this study, a classical decision analysis approach is linked to a stochastic simulation model to determine the optimal groundwater monitoring system given uncertainties due to the hydrogeological conditions and contaminant source characteristics. A Monte Carlo approach is used to incorporate uncertainties. Hydraulic conductivity and the leak location are the random inputs of the simulation model. The design objectives are to: (1) maximize the detection probability, (2) minimize the area of contamination at the time of detection, and (3) minimize the total cost of the monitoring system. A synthetic test case based on a real-world case in the Netherlands is analyzed. The results show that monitoring systems located close to the source are optimal except for the cases with very high unit installation and sampling cost and/or very cheap unit remediation.

  11. VLab: A Science Gateway for Distributed First Principles Calculations in Heterogeneous High Performance Computing Systems

    ERIC Educational Resources Information Center

    da Silveira, Pedro Rodrigo Castro

    2014-01-01

    This thesis describes the development and deployment of a cyberinfrastructure for distributed high-throughput computations of materials properties at high pressures and/or temperatures--the Virtual Laboratory for Earth and Planetary Materials--VLab. VLab was developed to leverage the aggregated computational power of grid systems to solve…

  12. Communication interval selection in distributed heterogeneous simulation of large-scale dynamical systems

    NASA Astrophysics Data System (ADS)

    Lucas, Charles E.; Walters, Eric A.; Jatskevich, Juri; Wasynczuk, Oleg; Lamm, Peter T.

    2003-09-01

    In this paper, a new technique useful for the numerical simulation of large-scale systems is presented. This approach enables the overall system simulation to be formed by the dynamic interconnection of the various interdependent simulations, each representing a specific component or subsystem such as control, electrical, mechanical, hydraulic, or thermal. Each simulation may be developed separately using possibly different commercial-off-the-shelf simulation programs thereby allowing the most suitable language or tool to be used based on the design/analysis needs. These subsystems communicate the required interface variables at specific time intervals. A discussion concerning the selection of appropriate communication intervals is presented herein. For the purpose of demonstration, this technique is applied to a detailed simulation of a representative aircraft power system, such as that found on the Joint Strike Fighter (JSF). This system is comprised of ten component models each developed using MATLAB/Simulink, EASY5, or ACSL. When the ten component simulations were distributed across just four personal computers (PCs), a greater than 15-fold improvement in simulation speed (compared to the single-computer implementation) was achieved.

  13. CHROMIUM ISOTOPE SYSTEMATICS OF ACHONDRITES: CHRONOLOGY AND ISOTOPIC HETEROGENEITY OF THE INNER SOLAR SYSTEM BODIES

    SciTech Connect

    Yamakawa, Akane; Yamashita, Katsuyuki; Makishima, Akio; Nakamura, Eizo

    2010-09-01

    The standard planetary formation models assume that primitive materials, such as carbonaceous chondrites, are the precursor materials of evolved planetesimals. Past chronological studies have revealed that planetesimals of several hundred kilometers in size, such as the Howardite-Eucrite-Diogenite (HED) parent body (Vesta) and angrite parent body, began their differentiation as early as {approx}3 million years of the solar system formation, and continued for at least several million years. However, the timescale of planetesimal formation in distinct regions of the inner solar system, as well as the isotopic characteristics of the reservoirs from which they evolved, remains unclear. Here we present the first report for the precise {sup 53}Mn-{sup 53}Cr ages of monomict ureilites. Chemically separated phases from one monomict ureilite (NWA 766) yielded the Mn-Cr age of 4564.60 {+-} 0.67 Ma, identical within error to the oldest age preserved in other achondrites, such as angrites and eucrites. The {sup 54}Cr isotopic data for this and seven additional bulk ureilites show homogeneous {epsilon}{sup 54}Cr of {approx}-0.9, a value distinct from other achondrites and chondrites. Using the {epsilon}{sup 54}Cr signatures of Earth, Mars, and Vesta (HED), we noticed a linear decrease in the {epsilon}{sup 54}Cr value with the heliocentric distance in the inner region of the solar system. If this trend can be extrapolated into the outer asteroid belt, the {epsilon}{sup 54}Cr signatures of monomict ureilites will place the position of the ureilite parent body at {approx}2.8 AU. These observations imply that the differentiation of achondrite parent bodies began nearly simultaneously at {approx}4565 Ma in different regions of the inner solar system. The distinct {epsilon}{sup 54}Cr value between ureilite and carbonaceous chondrite also implies that a genetic link commonly proposed between the two is unlikely.

  14. Comparison of performance parameters of photothermal procedures in homogeneous and heterogeneous systems.

    PubMed

    Proskurnin, Mikhail A; Ryndina, Elena S; Tsar'kov, Dmitrii S; Shkinev, Valerii M; Smirnova, Adelina; Hibara, Akihide

    2011-01-01

    The main types of analytical procedures used in thermal-lens spectroscopy and microscopy, which are based on photometric reactions in (i) aqueous solutions, (ii) organo-aqueous mixtures, (iii) polymer-containing (nonionic surfactants or polyethylene glycol) aqueous solutions, (iv) water-organic extraction systems, and (v) two-phase aqueous extraction systems, were compared from the viewpoint of both reproducibility and sensitivity. This comparison was made by examples of the determination of cobalt and iron for batch conditions, flow determination, and detection in HPLC, flow-injection analysis (FIA), and µFIA. It was revealed that for all five types, the real analytical efficiency (a decrease in the limit of detection (LOD) as compared to spectrophotometry) is primarily determined by the reaction conditions, provided that excitation of the thermal lens is the same. Aqueous solutions provide more efficient optimization of reaction conditions than do those in organo-aqueous solutions and solvent-extraction water-organic mixtures. The best results are achieved when shifting to polymer-containing aqueous solutions and two-phase aqueous extraction systems, which decreases in the LODs by a factor of 20 - 100%. PMID:21478613

  15. Characterization of Paper Heterogeneity

    NASA Astrophysics Data System (ADS)

    Considine, John M.

    Paper and paperboard are the most widely-used green materials in the world because they are renewable, recyclable, reusable, and compostable. Continued and expanded use of these materials and their potential use in new products requires a comprehensive understanding of the variability of their mechanical properties. This work develops new methods to characterize the mechanical properties of heterogeneous materials through a combination of techniques in experimental mechanics, materials science and numerical analysis. Current methods to analyze heterogeneous materials focus on crystalline materials or polymer-crystalline composites, where material boundaries are usually distinct. This work creates a methodology to analyze small, continuously-varying stiffness gradients in 100% polymer systems and is especially relevant to paper materials where factors influencing heterogeneity include local mass, fiber orientation, individual pulp fiber properties, local density, and drying restraint. A unique approach was used to understand the effect of heterogeneity on paper tensile strength. Additional variation was intentionally introduced, in the form of different size holes, and their effect on strength was measured. By modifying two strength criteria, an estimate of strength in the absence of heterogeneity was determined. In order to characterize stiffness heterogeneity, a novel load fixture was developed to excite full-field normal and shear strains for anisotropic stiffness determination. Surface strains were measured with digital image correlation and were analyzed with the VFM (Virtual Fields Method). This approach led to VFM-identified stiffnesses that were similar to values determined by conventional tests. The load fixture and VFM analyses were used to measure local stiffness and local stiffness variation on heterogeneous anisotropic materials. The approach was validated on simulated heterogeneous materials and was applied experimentally to three different paperboards

  16. Heterogeneous photochemical reactions of a propylene-nitrogen dioxide-metal oxide-dry air system

    NASA Astrophysics Data System (ADS)

    Takeuchi, Koji; Ibusuki, Takashi

    Photochemical reactions of a C 3H 6-NO 2-air system in the presence of metal oxide were investigated. The metal oxides showing strong photooxidation activity were found to be n-type semiconductor oxides with the energy band gap around 3 eV. Formation of cyano-compounds (HCN and CH 3CN) was also observed and the activity can be explained in terms of the adsorptivity of NO onto metal oxides. Coalfired fly ash as a model of mixed metal oxides was also examined and their photocatalytic action was discussed.

  17. On the Effect of Connectivity on Solute Transport in Spatially Heterogeneous Combined Unsaturated-Saturated Flow Systems

    NASA Astrophysics Data System (ADS)

    Russo, David

    2016-04-01

    Detailed numerical analyses of flow and transport were used to investigate the effect of spatially connected features on the transport in three-dimensional (3-D), spatially heterogeneous, combined vadose zone-groundwater flow systems. Formations with spatially connected fine- and coarse-textured features (SCFT- and SCCT-formations, respectively), representing the10th and the 90th percentiles of the distributions of the formation's hydraulic parameters, respectively, were considered here. Results of the analyses suggest that in steady-state flow, when the unsaturated zone of the combined flow domains is relatively wet, as compared with a Multivariate-Gaussian (MG) formation, spatially connected features may reduce the solute first arrival time, particularly in the SCCT-formation, and may enhance the spreading of the solute breakthrough, particularly in the SCFT-formation. The effect of the spatially connected features on the hydrological response, however, decreases as the unsaturated zone becomes drier. The latter result stems from the decrease in the fraction of the water-filled, pore-space occupied by the connected structures, with decreasing water content. The latter finding also explains the result that the response of more realistic, combined flow systems, whose unsaturated zone is associated with transient flow and relatively low, intermittent water contents, is essentially independent of the spatially connected features of the formations, regardless of their soil texture.

  18. On the effect of connectivity on solute transport in spatially heterogeneous combined unsaturated-saturated flow systems

    NASA Astrophysics Data System (ADS)

    Russo, David

    2015-05-01

    Detailed numerical analyses of flow and transport were used to investigate the effect of spatially connected features on transport in three-dimensional (3-D), spatially heterogeneous, combined vadose zone-groundwater flow systems. Formations with spatially connected fine-textured and coarse-textured features (F-formation and C-formation, respectively), representing the10th and the 90th percentiles of the distributions of the formation's hydraulic parameters, respectively, were considered here. Results of the analyses suggest that in steady state flow, when the unsaturated zone of the combined flow domains is relatively wet, as compared with a Multivariate-Gaussian (MG) formation, spatially connected features may reduce the solute first arrival time, particularly in the C-formation, and may enhance the spreading of the solute breakthrough, particularly in the F-formation. The effect of the spatially connected features on the hydrological response, however, decreases as the unsaturated zone becomes drier. The latter result stems from the decrease in the fraction of the water-filled, pore-space occupied by the connected structures, with decreasing water content. The latter finding also explains the result that the response of more realistic, combined flow systems, whose unsaturated zone is associated with relatively low, intermittent water contents, is essentially independent of the spatially connected features of the formations, regardless of their soil texture.

  19. Twisting in the excited state of an N-methylpyridinium fluorescent dye modulated by nano-heterogeneous micellar systems.

    PubMed

    Cesaretti, A; Carlotti, B; Gentili, P L; Germani, R; Spalletti, A; Elisei, F

    2016-04-13

    A push-pull N-methylpyridinium fluorescent dye with a pyrenyl group as the electron-donor portion was investigated within the nano-heterogeneous media provided by some micellar systems. The molecule was studied by stationary and time-resolved spectroscopic techniques in spherical micellar solutions and viscoelastic hydrogels, in order to throw light on the role played by twisting in its excited state deactivation. As proven by femtosecond fluorescence up-conversion and transient absorption experiments, the excited state dynamics of the molecule is ruled by charge transfer and twisting processes, which, from the locally excited (LE) state initially populated upon excitation, progressively lead to twisted (TICT) and planar (PICT) intramolecular charge transfer states. The inclusion within micellar aggregates was found to slow down and/or limit the rotation of the molecule with respect to what had previously been observed in water, while its confinement within the hydrophobic domains of the gel matrixes prevents any molecular torsion. The increasing viscosity of the medium, when passing from water to micellar systems, implies that the detected steady-state fluorescence comes from an excited state which is not fully relaxed, as is the case with the TICT state in micelles or the LE state in hydrogels, where the detected emission changes its usual orange colour to yellow. PMID:26982966

  20. Towards improved characterization of high-risk releases using heterogeneous indoor sensor systems

    SciTech Connect

    Sreedharan, Priya; Sohn, Michael D.; Nazaroff, William W.; J. Gadgil, Ashok

    2010-06-30

    The sudden release of toxic contaminants that reach indoor spaces can be hazardous to building occupants. For an acutely toxic contaminant, the speed of the emergency response strongly influences the consequences to occupants. The design of a real time sensor system is made challenging both by the urgency and complex nature of the event, and by the imperfect sensors and models available to describe it. In this research, we use Bayesian modeling to combine information from multiple types of sensors to improve the characterization of a release. We discuss conceptual and algorithmic considerations for selecting and fusing information from disparate sensors. To explore system performance, we use both real tracer gas data from experiments in a three story building, along with synthetic data, including information from door position sensors. The added information from door position sensors is found to be useful for many scenarios, but not always. We discuss the physical conditions and design factors that affect these results, such as the influence of the door positions on contaminant transport. We highlight potential benefits of multisensor data fusion, challenges in realizing those benefits, and opportunities for further improvement.

  1. THE TSUNAMI SERVICE BUS, AN INTEGRATION PLATFORM FOR HETEROGENEOUS SENSOR SYSTEMS

    NASA Astrophysics Data System (ADS)

    Fleischer, J.; Häner, R.; Herrnkind, S.; Kriegel, U.; Schwarting, H.; Wächter, J.

    2009-12-01

    The Tsunami Service Bus (TSB) is the sensor integration platform of the German Indonesian Tsunami Early Warning System (GITEWS) [1]. The primary goal of GITEWS is to deliver reliable tsunami warnings as fast as possible. This is achieved on basis of various sensor systems like seismometers, ocean instrumentation, and GPS stations, all providing fundamental data to support prediction of tsunami wave propagation by the GITEWS warning center. However, all these sensors come with their own proprietary data formats and specific behavior. Also new sensor types might be added, old sensors will be replaced. To keep GITEWS flexible the TSB was developed in order to access and control sensors in a uniform way. To meet these requirements the TSB follows the architectural blueprint of a Service Oriented Architecture (SOA). The integration platform implements dedicated services communicating via a service infrastructure. The functionality required for early warnings is provided by loosely coupled services replacing the "hard-wired" coupling at data level. Changes in the sensor specification are confined to the data level without affecting the warning center. Great emphasis was laid on following the Sensor Web Enablement (SWE) standard [2], specified by the Open Geospatial Consortium (OGC) [3]. As a result the full functionality needed in GITEWS could be achieved by implementing the four SWE services: The Sensor Observation Service for retrieving sensor measurements, the Sensor Alert Service in order to deliver sensor alerts, the Sensor Planning Service for tasking sensors, and the Web Notification Service for conduction messages to various media channels. Beyond these services the TSB also follows SWE Observation & Measurements specifications (O&M) for data encoding and Sensor Model Language (SensorML) for meta information. Moreover, accessing sensors via the TSB is not restricted to GITEWS. Multiple instances of the TSB can be composed to realize federate warning system

  2. Evaluating foam heterogeneity

    NASA Technical Reports Server (NTRS)

    Liou, D. W.; Lee, W. M.

    1972-01-01

    New analytical tool is available to calculate the degree of foam heterogeneity based on the measurement of gas diffusivity values. Diffusion characteristics of plastic foam are described by a system of differential equations based on conventional diffusion theory. This approach saves research and computation time in studying mass or heat diffusion problems.

  3. Heterogeneous Distribution of ^2^6Al at the Birth of the Solar System: Evidence from Corundum-Bearing Refractory Inclusions

    NASA Astrophysics Data System (ADS)

    Krot, A. N.; Makide, K.; Nagashima, K.; Huss, G. R.; Hellebrand, E.; Petaev, M. I.

    2012-03-01

    Corundum-bearing CAIs recorded heterogeneous distribution of ^2^6Al at the birth of the solar system. We suggest that ^2^6Al was injected into the protosolar molecular cloud core by a wind from a massive star and was later homogenized through the disk.

  4. Olivine-hosted melt inclusions as an archive of redox heterogeneity in magmatic systems

    NASA Astrophysics Data System (ADS)

    Hartley, M. E.; Shorttle, O.; Maclennan, J.; Moussallam, Y.; Edmonds, M.

    2014-12-01

    Crystal-hosted melt inclusions are able to preserve information about the geochemical diversity of melts present within magmatic systems, including information about both the oxygen fugacity (fO2) of their mantle source and the redox evolution of their carrier melt. However, the ferric iron proportions (Fe3+/ΣFe) measured in olivine-hosted melt inclusions are partially controlled by post-entrapment processes, such that inclusions may no longer preserve a record of the fO2 at which they were trapped. Post-entrapment crystallisation (PEC) of olivine onto the inclusion walls during cooling sequesters Fe2+ into olivine. Olivine-hosted melt inclusions may also maintain H2O and fO2equilibrium with their external environment via coupled proton and metal vacancy diffusion through the olivine crystal lattice. In this study we present a combination of XANES, major, trace and volatile element (C, H, S, F, Cl) analyses from a suite of 100 olivine-hosted melt inclusions from the AD 1783 Laki eruption, Iceland. The inclusions are hosted in Fo86-Fo68 olivines, and have experienced up to a maximum of 7% PEC. They preserve a diverse range of melt compositions similar to that seen in global mid-ocean ridge basalts. Composition-dependent CO2-H2O solubility models have been used to determine the pressures of inclusion trapping. Many of the melt inclusions have experienced diffusive H+ re-equilibration with their external environment: trace element depleted inclusions with low initial H2O concentrations have gained H+ via diffusive exchange with a more H2O-rich carrier melt, which is a consequence of concurrent mixing and crystallisation of diverse primary melt compositions in the Laki magmatic system. This sample set therefore presents a unique opportunity to deconvolve the post-entrapment crystallisation and diffusion processes that modify Fe3+/ΣFe in olivine-hosted melt inclusions, permitting the recovery of the true extent of magmatic redox variability present at the time of

  5. Non-catalytic heterogeneous biodiesel production via a continuous flow system.

    PubMed

    Kwon, Eilhann E; Yi, Haakrho; Park, Jongseok; Seo, Jaegun

    2012-06-01

    This study provides a novel methodology for biodiesel (FAME) production under ambient pressure, which resolves most drawbacks of current commercialized biodiesel conversion via the transesterification reaction. This has been achieved by means of a thermo-chemical process and a true continuous flow system. This also enables combination of esterification of free fatty acids (FFAs) and transesterification of triglycerides into a single process without utilizing a catalyst, and leads to a 98-99±0.5 % conversion efficiency of FAME within 1 min in the temperature range of 350-500 °C. High FFA content in oil feedstock is not a matter of the new process, which enables the use of a broader variety of feedstocks, including all edible and inedible fats. Another feature of this novel method is that it does not produce wastewater. Thus, the new process has potential to spur a breakthrough in the lowest cost of biodiesel production. Moreover, this method also requires utilization of carbon dioxide during biodiesel production, an additional environmental benefit. PMID:22520224

  6. Heterogeneity of Matrin 3 in the developing and aging murine central nervous system.

    PubMed

    Rayaprolu, Sruti; D'Alton, Simon; Crosby, Keith; Moloney, Christina; Howard, John; Duffy, Colin; Cabrera, Mariela; Siemienski, Zoe; Hernandez, Abigail R; Gallego-Iradi, Carolina; Borchelt, David R; Lewis, Jada

    2016-10-01

    Mutations in the MATR3 gene encoding the nucleotide binding protein Matrin 3 have recently been identified as causing a subset of familial amyotrophic lateral sclerosis (fALS) and more rarely causing distal myopathy. Translating the identification of MATR3 mutations into an understanding of disease pathogenesis and the creation of mouse models requires a complete understanding of normal Matrin 3 levels and distribution in vivo. Consequently, we examined the levels of murine Matrin 3 in body tissues and regions of the central nervous system (CNS). We observed a significant degree of variability in Matrin 3 protein levels among different tissues of adult animals, with the highest levels found in reproductive organs and the lowest in muscle. Within the adult CNS, Matrin 3 levels were lowest in spinal cord. Further, we found that Matrin 3 declines significantly in CNS through early development and young adulthood before stabilizing. As previously reported, antibodies to Matrin 3 primarily stain nuclei, but the intensity of staining was not uniform in all nuclei. The low levels of Matrin 3 in spinal cord and muscle could mean that that these tissues are particularly vulnerable to alterations in Matrin 3 function. Our study is the first to characterize endogenous Matrin 3 in rodents across the lifespan, providing the groundwork for deciphering disease mechanisms and developing mouse models of MATR3-linked ALS. J. Comp. Neurol. 524:2740-2752, 2016. © 2016 Wiley Periodicals, Inc. PMID:26878116

  7. Hydrodynamic caracterisation of an heterogeneous aquifer system under semi-arid climate

    NASA Astrophysics Data System (ADS)

    Drias, T.; Toubal, A. Ch

    2009-04-01

    The studied zone is a part of the Mellegne's (North-East of Algeria) under pound, this zone is characterised by its semi-arid climate. The water bearing system is formed by the plio-quaternairy alluviums resting on a marley substratuim of age Eocene. The geostatiscitcs approach of the hydrodynamics parameters (Hydrolic load, transmisivity) allowed the study of their spatial distrubution (casting) by the method of Krigeage by blocks and the identification of zones with water-bearing potentialities. In this respect, the zone of Ain Chabro which, is situated in the South of the plain shows the best values of the transmisivity...... The use of a bidimensinnel model in the differences ended in the permanent regime allowed us to establish the global balence sheet (overall assessment) of the tablecloth and to refine the transmisivity field. These would vary more exactley between 10-4 to 10-2 m²/s. The method associating the probability appraoch of Krigeage to that determining the model has facilited the wedging of the model and clarified the inflitration value. Keys words: hydrodynamics, geostatiscitcs, Modeling, Chabro, Tébessa.

  8. Response of Daphnia's Antioxidant System to Spatial Heterogeneity in Cyanobacteria Concentrations in a Lowland Reservoir

    PubMed Central

    Wojtal-Frankiewicz, Adrianna; Bernasińska, Joanna; Frankiewicz, Piotr; Gwoździński, Krzysztof; Jurczak, Tomasz

    2014-01-01

    Many species and clones of Daphnia inhabit ecosystems with permanent algal blooms, and they can develop tolerance to cyanobacterial toxins. In the current study, we examined the spatial differences in the response of Daphnia longispina to the toxic Microcystis aeruginosa in a lowland eutrophic dam reservoir between June (before blooms) and September (during blooms). The reservoir showed a distinct spatial pattern in cyanobacteria abundance resulting from the wind direction: the station closest to the dam was characterised by persistently high Microcystis biomass, whereas the upstream stations had a significantly lower biomass of Microcystis. Microcystin concentrations were closely correlated with the cyanobacteria abundance (r = 0.93). The density of daphniids did not differ among the stations. The main objective of this study was to investigate how the distribution of toxic Microcystis blooms affects the antioxidant system of Daphnia. We examined catalase (CAT) activity, the level of the low molecular weight antioxidant glutathione (GSH), glutathione S-transferase (GST) activity and oxidative stress parameters, such as lipid peroxidation (LPO). We found that the higher the abundance (and toxicity) of the cyanobacteria, the lower the values of the antioxidant parameters. The CAT activity and LPO level were always significantly lower at the station with the highest M. aeruginosa biomass, which indicated the low oxidative stress of D. longispina at the site with the potentially high toxic thread. However, the low concentration of GSH and the highest activity of GST indicated the occurrence of detoxification processes at this site. These results demonstrate that daphniids that have coexisted with a high biomass of toxic cyanobacteria have effective mechanisms that protect them against the toxic effects of microcystins. We also conclude that Daphnia's resistance capacity to Microcystis toxins may differ within an ecosystem, depending on the bloom's spatial

  9. Investigation on relationship between epicentral distance and growth curve of initial P-wave propagating in local heterogeneous media for earthquake early warning system

    NASA Astrophysics Data System (ADS)

    Okamoto, Kyosuke; Tsuno, Seiji

    2015-10-01

    In the earthquake early warning (EEW) system, the epicenter location and magnitude of earthquakes are estimated using the amplitude growth rate of initial P-waves. It has been empirically pointed out that the growth rate becomes smaller as epicentral distance becomes far regardless of the magnitude of earthquakes. So, the epicentral distance can be estimated from the growth rate using this empirical relationship. However, the growth rates calculated from different earthquakes at the same epicentral distance mark considerably different values from each other. Sometimes the growth rates of earthquakes having the same epicentral distance vary by 104 times. Qualitatively, it has been considered that the gap in the growth rates is due to differences in the local heterogeneities that the P-waves propagate through. In this study, we demonstrate theoretically how local heterogeneities in the subsurface disturb the relationship between the growth rate and the epicentral distance. Firstly, we calculate seismic scattered waves in a heterogeneous medium. First-ordered PP, PS, SP, and SS scatterings are considered. The correlation distance of the heterogeneities and fractional fluctuation of elastic parameters control the heterogeneous conditions for the calculation. From the synthesized waves, the growth rate of the initial P-wave is obtained. As a result, we find that a parameter (in this study, correlation distance) controlling heterogeneities plays a key role in the magnitude of the fluctuation of the growth rate. Then, we calculate the regional correlation distances in Japan that can account for the fluctuation of the growth rate of real earthquakes from 1997 to 2011 observed by K-NET and KiK-net. As a result, the spatial distribution of the correlation distance shows locality. So, it is revealed that the growth rates fluctuate according to the locality. When this local fluctuation is taken into account, the accuracy of the estimation of epicentral distances from initial P

  10. Large epidemic thresholds emerge in heterogeneous networks of heterogeneous nodes

    NASA Astrophysics Data System (ADS)

    Yang, Hui; Tang, Ming; Gross, Thilo

    2015-08-01

    One of the famous results of network science states that networks with heterogeneous connectivity are more susceptible to epidemic spreading than their more homogeneous counterparts. In particular, in networks of identical nodes it has been shown that network heterogeneity, i.e. a broad degree distribution, can lower the epidemic threshold at which epidemics can invade the system. Network heterogeneity can thus allow diseases with lower transmission probabilities to persist and spread. However, it has been pointed out that networks in which the properties of nodes are intrinsically heterogeneous can be very resilient to disease spreading. Heterogeneity in structure can enhance or diminish the resilience of networks with heterogeneous nodes, depending on the correlations between the topological and intrinsic properties. Here, we consider a plausible scenario where people have intrinsic differences in susceptibility and adapt their social network structure to the presence of the disease. We show that the resilience of networks with heterogeneous connectivity can surpass those of networks with homogeneous connectivity. For epidemiology, this implies that network heterogeneity should not be studied in isolation, it is instead the heterogeneity of infection risk that determines the likelihood of outbreaks.

  11. Adaptive Traffic Route Control in QoS Provisioning for Cognitive Radio Technology with Heterogeneous Wireless Systems

    NASA Astrophysics Data System (ADS)

    Yamamoto, Toshiaki; Ueda, Tetsuro; Obana, Sadao

    As one of the dynamic spectrum access technologies, “cognitive radio technology,” which aims to improve the spectrum efficiency, has been studied. In cognitive radio networks, each node recognizes radio conditions, and according to them, optimizes its wireless communication routes. Cognitive radio systems integrate the heterogeneous wireless systems not only by switching over them but also aggregating and utilizing them simultaneously. The adaptive control of switchover use and concurrent use of various wireless systems will offer a stable and flexible wireless communication. In this paper, we propose the adaptive traffic route control scheme that provides high quality of service (QoS) for cognitive radio technology, and examine the performance of the proposed scheme through the field trials and computer simulations. The results of field trials show that the adaptive route control according to the radio conditions improves the user IP throughput by more than 20% and reduce the one-way delay to less than 1/6 with the concurrent use of IEEE802.16 and IEEE802.11 wireless media. Moreover, the simulation results assuming hundreds of mobile terminals reveal that the number of users receiving the required QoS of voice over IP (VoIP) service and the total network throughput of FTP users increase by more than twice at the same time with the proposed algorithm. The proposed adaptive traffic route control scheme can enhance the performances of the cognitive radio technologies by providing the appropriate communication routes for various applications to satisfy their required QoS.

  12. XSTREAM: A Highly Efficient High Speed Real-time Satellite Data Acquisition and Processing System using Heterogeneous Computing

    NASA Astrophysics Data System (ADS)

    Pramod Kumar, K.; Mahendra, P.; Ramakrishna rReddy, V.; Tirupathi, T.; Akilan, A.; Usha Devi, R.; Anuradha, R.; Ravi, N.; Solanki, S. S.; Achary, K. K.; Satish, A. L.; Anshu, C.

    2014-11-01

    In the last decade, the remote sensing community has observed a significant growth in number of satellites, sensors and their resolutions, thereby increasing the volume of data to be processed each day. Satellite data processing is a complex and time consuming activity. It consists of various tasks, such as decode, decrypt, decompress, radiometric normalization, stagger corrections, ephemeris data processing for geometric corrections etc., and finally writing of the product in the form of an image file. Each task in the processing chain is sequential in nature and has different computing needs. Conventionally the processes are cascaded in a well organized workflow to produce the data products, which are executed on general purpose high-end servers / workstations in an offline mode. Hence, these systems are considered to be ineffective for real-time applications that require quick response and just-intime decision making such as disaster management, home land security and so on. This paper discusses anovel approach to processthe data online (as the data is being acquired) using a heterogeneous computing platform namely XSTREAM which has COTS hardware of CPUs, GPUs and FPGA. This paper focuses on the process architecture, re-engineering aspects and mapping of tasks to the right computing devicewithin the XSTREAM system, which makes it an ideal cost-effective platform for acquiring, processing satellite payload data in real-time and displaying the products in original resolution for quick response. The system has been tested for IRS CARTOSAT and RESOURCESAT series of satellites which have maximum data downlink speed of 210 Mbps.

  13. A heterogeneous system based on GPU and multi-core CPU for real-time fluid and rigid body simulation

    NASA Astrophysics Data System (ADS)

    da Silva Junior, José Ricardo; Gonzalez Clua, Esteban W.; Montenegro, Anselmo; Lage, Marcos; Dreux, Marcelo de Andrade; Joselli, Mark; Pagliosa, Paulo A.; Kuryla, Christine Lucille

    2012-03-01

    Computational fluid dynamics in simulation has become an important field not only for physics and engineering areas but also for simulation, computer graphics, virtual reality and even video game development. Many efficient models have been developed over the years, but when many contact interactions must be processed, most models present difficulties or cannot achieve real-time results when executed. The advent of parallel computing has enabled the development of many strategies for accelerating the simulations. Our work proposes a new system which uses some successful algorithms already proposed, as well as a data structure organisation based on a heterogeneous architecture using CPUs and GPUs, in order to process the simulation of the interaction of fluids and rigid bodies. This successfully results in a two-way interaction between them and their surrounding objects. As far as we know, this is the first work that presents a computational collaborative environment which makes use of two different paradigms of hardware architecture for this specific kind of problem. Since our method achieves real-time results, it is suitable for virtual reality, simulation and video game fluid simulation problems.

  14. Comparison of Different Upscaling Methods for Predicting Thermal Conductivity of Complex Heterogeneous Materials System: Application on Nuclear Waste Forms

    SciTech Connect

    Li, Dongsheng; Sun, Xin; Khaleel, Mohammad A.

    2012-06-16

    To develop a strategy in thermal conductivity prediction of a complex heterogeneous materials system, loaded nuclear waste forms, the computational efficiency and accuracy of different upscaling methods have been evaluated. The effective thermal conductivity, obtained from microstructure information and local thermal conductivity of different components, is critical in predicting the life and performance of waste form during storage. Several methods, including the Taylor model, Sachs model, self-consistent model, and statistical upscaling method, were developed and implemented. Microstructure based finite element method (FEM) prediction results were used to as benchmark to determine the accuracy of the different upscaling methods. Micrographs from waste forms with varying waste loadings were used in the prediction of thermal conductivity in FEM and homogenization methods. Prediction results demonstrated that in term of efficiency, boundary models (e.g., Taylor model and Sachs model) are stronger than the self-consistent model, statistical upscaling method, and finite element method. However, when balancing computational efficiency and accuracy, statistical upscaling is a useful method in predicting effective thermal conductivity for nuclear waste forms.

  15. Estimation of hydrologic properties of heterogeneous geologic media with an inverse method based on iterated function systems

    SciTech Connect

    Doughty, C.A.

    1996-05-01

    The hydrologic properties of heterogeneous geologic media are estimated by simultaneously inverting multiple observations from well-test data. A set of pressure transients observed during one or more interference tests is compared to the corresponding values obtained by numerically simulating the tests using a mathematical model. The parameters of the mathematical model are varied and the simulation repeated until a satisfactory match to the observed pressure transients is obtained, at which point the model parameters are accepted as providing a possible representation of the hydrologic property distribution. Restricting the search to parameters that represent fractal hydrologic property distributions can improve the inversion process. Far fewer parameters are needed to describe heterogeneity with a fractal geometry, improving the efficiency and robustness of the inversion. Additionally, each parameter set produces a hydrologic property distribution with a hierarchical structure, which mimics the multiple scales of heterogeneity often seen in natural geological media. Application of the IFS inverse method to synthetic interference-test data shows that the method reproduces the synthetic heterogeneity successfully for idealized heterogeneities, for geologically-realistic heterogeneities, and when the pressure data includes noise.

  16. SU-E-T-626: Accuracy of Dose Calculation Algorithms in MultiPlan Treatment Planning System in Presence of Heterogeneities

    SciTech Connect

    Moignier, C; Huet, C; Barraux, V; Loiseau, C; Sebe-Mercier, K; Batalla, A; Makovicka, L

    2014-06-15

    Purpose: Advanced stereotactic radiotherapy (SRT) treatments require accurate dose calculation for treatment planning especially for treatment sites involving heterogeneous patient anatomy. The purpose of this study was to evaluate the accuracy of dose calculation algorithms, Raytracing and Monte Carlo (MC), implemented in the MultiPlan treatment planning system (TPS) in presence of heterogeneities. Methods: First, the LINAC of a CyberKnife radiotherapy facility was modeled with the PENELOPE MC code. A protocol for the measurement of dose distributions with EBT3 films was established and validated thanks to comparison between experimental dose distributions and calculated dose distributions obtained with MultiPlan Raytracing and MC algorithms as well as with the PENELOPE MC model for treatments planned with the homogenous Easycube phantom. Finally, bones and lungs inserts were used to set up a heterogeneous Easycube phantom. Treatment plans with the 10, 7.5 or the 5 mm field sizes were generated in Multiplan TPS with different tumor localizations (in the lung and at the lung/bone/soft tissue interface). Experimental dose distributions were compared to the PENELOPE MC and Multiplan calculations using the gamma index method. Results: Regarding the experiment in the homogenous phantom, 100% of the points passed for the 3%/3mm tolerance criteria. These criteria include the global error of the method (CT-scan resolution, EBT3 dosimetry, LINAC positionning …), and were used afterwards to estimate the accuracy of the MultiPlan algorithms in heterogeneous media. Comparison of the dose distributions obtained in the heterogeneous phantom is in progress. Conclusion: This work has led to the development of numerical and experimental dosimetric tools for small beam dosimetry. Raytracing and MC algorithms implemented in MultiPlan TPS were evaluated in heterogeneous media.

  17. Are bad health and pain making us grumpy? An empirical evaluation of reporting heterogeneity in rating health system responsiveness.

    PubMed

    Fiorentini, Gianluca; Ragazzi, Giovanni; Robone, Silvana

    2015-11-01

    In recent years, the concept of responsiveness has been put forward as one desirable measure of the performance of health systems. Responsiveness can be defined as a system's ability to respond to the legitimate expectations of potential users regarding non-health enhancing aspects of care. However, since responsiveness is evaluated by patients on a categorical scale, their self-evaluation can be affected by the phenomenon of reporting heterogeneity. A few studies have investigated how standard socio-demographic characteristics influence the reporting style of patients with regard to responsiveness. However, we are not aware of studies that focus explicitly on the influence that both the patients' state of health and their experiencing of pain have on their reporting style on responsiveness. This paper tries to bridge this gap by using data regarding a sample of about 2500 patients hospitalized in four Local Health Authorities (LHA) in Italy's Emilia-Romagna region between 2010 and 2012. These patients have evaluated 27 different aspects of the quality of care, concerning five domains of responsiveness (communication, privacy, dignity, waiting times and quality of facilities). Data have been stratified into five sub-samples, according to these domains. We estimate a generalized ordered probit model, an extension of the standard ordered probit model which permits the reporting behaviour of respondents to be modelled as a function of certain respondents' characteristics, which in our analysis are represented by the variables "state of health" and "pain". Our results suggest that unhealthier patients and patients experiencing pain are more likely to report a lower level of responsiveness, all other things being equal. PMID:26387079

  18. Micron-scale D/H heterogeneity in chondrite matrices: A signature of the pristine solar system water?

    NASA Astrophysics Data System (ADS)

    Piani, Laurette; Robert, François; Remusat, Laurent

    2015-04-01

    Organic matter and hydrous silicates are intimately mixed in the matrix of chondrites and in-situ determination of their individual D/H ratios is therefore challenging. Nevertheless, the D/H ratio of each pure component in this mixture should yield a comprehensible signature of the origin and evolution of water and organic matter in our solar system. We measured hydrogen isotope ratios of organic and hydrous silicates in the matrices of two carbonaceous chondrites (Orgueil CI1 and Renazzo CR2) and one unequilibrated ordinary chondrite (Semarkona, LL3.0). A novel protocol was adopted, involving NanoSIMS imaging of H isotopes of monoatomatic (H-) and molecular (OH-) secondary ions collected at the same location. This allowed the most enriched component with respect to D to be identified in the mixture. Using this protocol, we found that in carbonaceous chondrites the isotopically homogeneous hydrous silicates are mixed with D-rich organic matter. The opposite was observed in Semarkona. Hydrous silicates in Semarkona display highly heterogeneous D/H ratios, ranging from 150 to 1800 ×10-6 (δDSMOW = - 40 to 10 600‰). Organic matter in Semarkona does not show such large isotopic variations. This suggests limited isotopic exchange between the two phases during aqueous alteration. Our study greatly expands the range of water isotopic values measured so far in solar system objects. This D-rich water reservoir was sampled by the LL ordinary chondrite parent body and an estimate (≤9%) of its relative contribution to the D/H ratio of water in Oort cloud family comets is proposed.

  19. The Effect of Heterogeneity on Invasion in Spatial Epidemics: From Theory to Experimental Evidence in a Model System

    PubMed Central

    Neri, Franco M.; Bates, Anne; Füchtbauer, Winnie S.; Pérez-Reche, Francisco J.; Taraskin, Sergei N.; Otten, Wilfred; Bailey, Douglas J.; Gilligan, Christopher A.

    2011-01-01

    Heterogeneity in host populations is an important factor affecting the ability of a pathogen to invade, yet the quantitative investigation of its effects on epidemic spread is still an open problem. In this paper, we test recent theoretical results, which extend the established “percolation paradigm” to the spread of a pathogen in discrete heterogeneous host populations. In particular, we test the hypothesis that the probability of epidemic invasion decreases when host heterogeneity is increased. We use replicated experimental microcosms, in which the ubiquitous pathogenic fungus Rhizoctonia solani grows through a population of discrete nutrient sites on a lattice, with nutrient sites representing hosts. The degree of host heterogeneity within different populations is adjusted by changing the proportion and the nutrient concentration of nutrient sites. The experimental data are analysed via Bayesian inference methods, estimating pathogen transmission parameters for each individual population. We find a significant, negative correlation between heterogeneity and the probability of pathogen invasion, thereby validating the theory. The value of the correlation is also in remarkably good agreement with the theoretical predictions. We briefly discuss how our results can be exploited in the design and implementation of disease control strategies. PMID:21980273

  20. The oleic acid-ozone heterogeneous reaction system: products, kinetics, secondary chemistry, and atmospheric implications of a model system - a review

    NASA Astrophysics Data System (ADS)

    Zahardis, J.; Petrucci, G. A.

    2007-02-01

    The heterogeneous processing of organic aerosols by trace oxidants has many implications to atmospheric chemistry and climate regulation. This review covers a model heterogeneous reaction system (HRS): the oleic acid-ozone HRS and other reaction systems featuring fatty acids, and their derivatives. The analysis of the commonly observed aldehyde and organic acid products of ozonolysis (azelaic acid, nonanoic acid, 9-oxononanoic acid, nonanal) is described. The relative product yields are noted and explained by the observation of secondary chemical reactions. The secondary reaction products arising from reactive Criegee intermediates are mainly peroxidic, notably secondary ozonides and α-acyloxyalkyl hydroperoxide oligomers and polymers, and their formation is in accord with solution and liquid-phase ozonolysis. These highly oxygenated products are of low volatility and hydrophilic which may enhance the ability of particles to act as cloud condensation nuclei (CCN). The kinetic description of this HRS is critically reviewed. Most kinetic studies suggest this oxidative processing is either a near surface reaction that is limited by the diffusion of ozone or a surface based reaction. Internally mixed particles and coatings represent the next stage in the progression towards more realistic proxies of tropospheric organic aerosols and a description of the products and the kinetics resulting from the ozonolysis of these proxies, which are based on fatty acids or their derivatives, is presented. Finally, the main atmospheric implications of oxidative processing of particulate containing fatty acids are presented. These implications include the extended lifetime of unsaturated species in the troposphere facilitated by the presence of solids, semi-solids or viscous phases, and an enhanced rate of ozone uptake by particulate unsaturates compared to corresponding gas-phase organics. Ozonolysis of oleic acid enhances its CCN activity, which implies that oxidatively processed

  1. The oleic acid-ozone heterogeneous reaction system: products, kinetics, secondary chemistry, and atmospheric implications of a model system a review

    NASA Astrophysics Data System (ADS)

    Zahardis, J.; Petrucci, G. A.

    2006-11-01

    The heterogeneous processing of organic aerosols by trace oxidants has many implications to atmospheric chemistry and climate regulation. This review covers a model heterogeneous reaction system (HRS): the oleic acid-ozone HRS and other reaction systems featuring fatty acids, and their derivatives. The analysis of the primary products of ozonolysis (azelaic acid, nonanoic acid, 9-oxononanoic acid, nonanal) is described. Anomalies in the relative product yields are noted and explained by the observation of secondary chemical reactions. The secondary reaction products arising from reactive Criegee intermediates are mainly peroxidic, notably secondary ozonides and α-acyloxyalkyl hydroperoxide polymers. These highly oxygenated products are of low volatility and hydrophilic which may enhance the ability of particles to act as cloud condensation nuclei. The kinetic description of this HRS is critically reviewed. Most kinetic studies suggest this oxidative processing is either a near surface reaction that is limited by the diffusion of ozone or a surface based reaction. Internally mixed particles and coatings represent the next stage in the progression towards more realistic proxies of tropospheric organic aerosols and a description of the products and the kinetics resulting from the ozonolysis of these proxies, which are based on fatty acids or their derivatives, is presented. Finally, a series of atmospheric implications of oxidative processing of particulate containing fatty acids is presented. These implications include the extended lifetime of unsaturated species in the troposphere facilitated by the presence of solids, semisolids or viscous phases, and an enhanced rate of ozone uptake by particulate unsaturates compared to corresponding gas phase organics. Ozonolysis of oleic acid enhances its CCN activity, which implies that oxidatively processed particulate may contribute to indirect forcing of radiation. Other effects, including the potential role of aldehydic

  2. Industrial Membrane Filtration and Short-bed Fractal Separation Systems for Separating Monomers from Heterogeneous Plant Material

    SciTech Connect

    Kearney, M; Kochergin, V; Hess, R; Foust, T; Herbst, R; Mann, N

    2005-03-31

    Large-scale displacement of petroleum will come from low-cost cellulosic feedstocks such as straw and corn stover crop residues. This project has taken a step toward making this projection a reality by reducing capital and energy costs, the two largest cost factors associated with converting cellulosic biomass to chemicals and fuels. The technology exists for using acid or enzyme hydrolysis processes to convert biomass feedstock (i.e., waste cellulose such as straw, corn stover, and wood) into their base monomeric sugar building blocks, which can, in turn, be processed into chemicals and fuels using a number of innovative fermentation technologies. However, while these processes are technically possible, practical and economic barriers make these processes only marginally feasible or not feasible at all. These barriers are due in part to the complexity and large fixed and recurring capital costs of unit operations including filtration, chromatographic separation, and ion exchange. This project was designed to help remove these barriers by developing and implementing new purification and separation technologies that will reduce the capital costs of the purification and chromatographic separation units by 50% to 70%. The technologies fundamental to these improvements are: (a) highly efficient clarification and purification systems that use screening and membrane filtration to eliminate suspended solids and colloidal material from feed streams and (b) fractal technology based chromatographic separation and ion exchange systems that can substitute for conventional systems but at much smaller size and cost. A non-hazardous ''raw sugar beet juice'' stream (75 to 100 gal/min) was used for prototype testing of these technologies. This raw beet juice stream from the Amalgamated Sugar LLC plant in Twin Falls, Idaho contained abrasive materials and membrane foulants. Its characteristics were representative of an industrial-scale heterogeneous plant extract/hydrolysis stream

  3. Heterogeneities in granular dynamics.

    PubMed

    Mehta, A; Barker, G C; Luck, J M

    2008-06-17

    The absence of Brownian motion in granular media is a source of much complexity, including the prevalence of heterogeneity, whether static or dynamic, within a given system. Such strong heterogeneities can exist as a function of depth in a box of grains; this is the system we study here. First, we present results from three-dimensional, cooperative and stochastic Monte Carlo shaking simulations of spheres on heterogeneous density fluctuations. Next, we juxtapose these with results obtained from a theoretical model of a column of grains under gravity; frustration via competing local fields is included in our model, whereas the effect of gravity is to slow down the dynamics of successively deeper layers. The combined conclusions suggest that the dynamics of a real granular column can be divided into different phases-ballistic, logarithmic, activated, and glassy-as a function of depth. The nature of the ground states and their retrieval (under zero-temperature dynamics) is analyzed; the glassy phase shows clear evidence of its intrinsic ("crystalline") states, which lie below a band of approximately degenerate ground states. In the other three phases, by contrast, the system jams into a state chosen randomly from this upper band of metastable states. PMID:18541918

  4. Fabrication and Modelling of Microactuator Systems Derived from Surface-Machined Zinc Oxide-On Nitride Heterogeneous Bimorphs

    NASA Astrophysics Data System (ADS)

    Choi, Wai-Shing

    1995-01-01

    Microsensors and microactuators, fabricated by micromachining techniques, can be further integrated with microelectronics to form mobile microrobots. In this thesis, ZnO-on-Si_3N_4 piezoelectric heterogeneous bimorphs have been studied as microactuators to provide microrobots with walking functions. The bimorphs are fabricated on silicon wafers using a surface -machining method with a separate bottommost layer of ZnO as the sacrificial etch layer. The etched-free bimorph is a composite cantilever comprised of five layers of materials which are, in the order of deposition, Si_3 N_4, Au/Cr, ZnO, Au/Cr and photoresist. One end of the bimorph is clamped at the silicon substrate, the other is free. Both single and dual-bimorphs (formed by two parallel single bimorphs coupled by a Si_3N _4 bridge at their free ends) have been fabricated and characterized. The constituent equations of a single and a dual -bimorph have been derived to describe their quasistatic responses under various combinations of electrical and mechanical inputs. Energy efficiencies of the single bimorph, deployed as micro-machines with various loading conditions, have been derived. Flexural bending was obtained from both single and dual-bimorphs by applying a voltage across the ZnO layer. Measurement of the deflection as a function of dc voltages showed two different regimes of voltage dependence. For low voltage magnitude (<1V), small and linear deflection was obtained, consistent with theoretical prediction. At higher voltage magnitude (>1V), large deflection was obtained. I-V characterization of the polycrystalline ZnO layer indicated an electrical system equivalent to two back-to-back Schottky diodes. Large electrical hysteresis was observed in the low frequency I-V curves at high voltage levels, while mechanical hysteresis was observed at low voltage levels. The large bimorph deflection could be attributed to Joule heating. The fundamental resonance frequency of the bimorph has been measured and

  5. Robust scalable stabilisability conditions for large-scale heterogeneous multi-agent systems with uncertain nonlinear interactions: towards a distributed computing architecture

    NASA Astrophysics Data System (ADS)

    Manfredi, Sabato

    2016-06-01

    Large-scale dynamic systems are becoming highly pervasive in their occurrence with applications ranging from system biology, environment monitoring, sensor networks, and power systems. They are characterised by high dimensionality, complexity, and uncertainty in the node dynamic/interactions that require more and more computational demanding methods for their analysis and control design, as well as the network size and node system/interaction complexity increase. Therefore, it is a challenging problem to find scalable computational method for distributed control design of large-scale networks. In this paper, we investigate the robust distributed stabilisation problem of large-scale nonlinear multi-agent systems (briefly MASs) composed of non-identical (heterogeneous) linear dynamical systems coupled by uncertain nonlinear time-varying interconnections. By employing Lyapunov stability theory and linear matrix inequality (LMI) technique, new conditions are given for the distributed control design of large-scale MASs that can be easily solved by the toolbox of MATLAB. The stabilisability of each node dynamic is a sufficient assumption to design a global stabilising distributed control. The proposed approach improves some of the existing LMI-based results on MAS by both overcoming their computational limits and extending the applicative scenario to large-scale nonlinear heterogeneous MASs. Additionally, the proposed LMI conditions are further reduced in terms of computational requirement in the case of weakly heterogeneous MASs, which is a common scenario in real application where the network nodes and links are affected by parameter uncertainties. One of the main advantages of the proposed approach is to allow to move from a centralised towards a distributed computing architecture so that the expensive computation workload spent to solve LMIs may be shared among processors located at the networked nodes, thus increasing the scalability of the approach than the network

  6. Automatic classification of lung tumour heterogeneity according to a visual-based score system in dynamic contrast enhanced CT sequences

    NASA Astrophysics Data System (ADS)

    Bevilacqua, Alessandro; Baiocco, Serena

    2016-03-01

    Computed tomography (CT) technologies have been considered for a long time as one of the most effective medical imaging tools for morphological analysis of body parts. Contrast Enhanced CT (CE-CT) also allows emphasising details of tissue structures whose heterogeneity, inspected through visual analysis, conveys crucial information regarding diagnosis and prognosis in several clinical pathologies. Recently, Dynamic CE-CT (DCE-CT) has emerged as a promising technique to perform also functional hemodynamic studies, with wide applications in the oncologic field. DCE-CT is based on repeated scans over time performed after intravenous administration of contrast agent, in order to study the temporal evolution of the tracer in 3D tumour tissue. DCE-CT pushes towards an intensive use of computers to provide automatically quantitative information to be used directly in clinical practice. This requires that visual analysis, representing the gold-standard for CT image interpretation, gains objectivity. This work presents the first automatic approach to quantify and classify the lung tumour heterogeneities based on DCE-CT image sequences, so as it is performed through visual analysis by experts. The approach developed relies on the spatio-temporal indices we devised, which also allow exploiting temporal data that enrich the knowledge of the tissue heterogeneity by providing information regarding the lesion status.

  7. Development and testing of a two-dimensional ultrasonic laboratory model system for seismic imaging of heterogeneous structures

    NASA Astrophysics Data System (ADS)

    Mo, Yike; Karaman, Hakki; Greenhalgh, Stewart

    2014-05-01

    To tackle the challenges and imaging problems of complex structures, we have recently assembled within the Wave Propagation Lab at ETH Zürich a simple 2D ultrasonic model facility in which the simulated geological structures are constructed from thin (2 mm thickness) metal and plastic sheets, cut and bonded together. The models were used, in full recognition of the similitude relations, to investigate reflections from beneath a low velocity distorting overburden. Besides uniform and irregular near surface layers, flat and dipping interfaces as well as rectangular high and low velocity block inserts were investigated. The experiments entailed the use of a piezoelectric source driven by a pulse amplifier at ultrasonic frequencies (20-300 kHz) to generate Lamb waves in the plate, which are detected by piezoelectric receivers and recorded digitally on a National Instruments recording system, under SignalExpress software control. In the lab system, a single cycle sinusoidal pulse with a negative onset (5 μs pulse width and 600 V pulse voltage) was selected as the optimized source pulse. Transducers can be placed along the thin edges of the plate in reflection mode (same edge) or transmission mode (opposite edges, or perpendicular edges). Alternatively they can be mounted on the flat planar surface of the plate to simulate a crosshole survey. Data were originally collected in all different recording geometries over a homogenous aluminium model for calibration purposes and to examine wave modes and propagation characteristics. The two dominant Lamb waves recorded are the fundamental symmetric mode (non-dispersive) and the fundamental antisymmetric (flexural) dispersive mode, which is normally absent when the source transducer is located on a model edge but dominant when it is on the flat planar surface of the plate. Only the symmetric Lamb mode can be used as a proxy for 2D propagation in an extended medium (the field situation). Experimental group and phase velocity

  8. A random walk solution for modeling solute transport with network reactions and multi-rate mass transfer in heterogeneous systems: Impact of biofilms

    NASA Astrophysics Data System (ADS)

    Henri, Christopher V.; Fernàndez-Garcia, Daniel

    2015-12-01

    The interplay between the spatial variability of the aquifer hydraulic properties, mass transfer due to sub-grid heterogeneity and chemical reactions often complicates reactive transport simulations. It is well documented that hydro-biochemical properties are ubiquitously heterogeneous and that diffusion and slow advection at the sub-grid scale typically leads to the conceptualization of an aquifer as a multi-porosity system. Within this context, chemical reactions taking place in mobile/immobile water regions can be substantially different between each other. This paper presents a particle-based method that can efficiently simulate heterogeneity, network reactions and multi-rate mass transfer. The approach is based on the development of transition probabilities that describe the likelihood that particles belonging to a given species and mobile/immobile domain at a given time will be transformed into another species and mobile/immobile domain afterwards. The joint effect of mass transfer and sequential degradation is shown to be non-trivial. A characteristic rebound of degradation products can be observed. This late rebound of concentrations is not driven by any change in the flow regime (e.g., pumping ceases in the pump-and-treat remediation strategy) but due to the natural interplay between mass transfer and chemical reactions. To illustrate that the method can simultaneously represent mass transfer, spatially varying properties and network reactions without numerical problems, we have simulated the degradation of tetrachloroethylene (PCE) in a three-dimensional fully heterogeneous aquifer subjected to rate-limited mass transfer. Two types of degradation modes were considered to compare the effect of an active biofilm with that of clay pods present in the aquifer. Results of the two scenarios display significantly differences. Biofilms that promote the degradation of compounds in an immobile region are shown to significantly enhance degradation, rapidly producing

  9. Aggregation in environmental systems - Part 1: Seasonal tracer cycles quantify young water fractions, but not mean transit times, in spatially heterogeneous catchments

    NASA Astrophysics Data System (ADS)

    Kirchner, J. W.

    2016-01-01

    Environmental heterogeneity is ubiquitous, but environmental systems are often analyzed as if they were homogeneous instead, resulting in aggregation errors that are rarely explored and almost never quantified. Here I use simple benchmark tests to explore this general problem in one specific context: the use of seasonal cycles in chemical or isotopic tracers (such as Cl-, δ18O, or δ2H) to estimate timescales of storage in catchments. Timescales of catchment storage are typically quantified by the mean transit time, meaning the average time that elapses between parcels of water entering as precipitation and leaving again as streamflow. Longer mean transit times imply greater damping of seasonal tracer cycles. Thus, the amplitudes of tracer cycles in precipitation and streamflow are commonly used to calculate catchment mean transit times. Here I show that these calculations will typically be wrong by several hundred percent, when applied to catchments with realistic degrees of spatial heterogeneity. This aggregation bias arises from the strong nonlinearity in the relationship between tracer cycle amplitude and mean travel time. I propose an alternative storage metric, the young water fraction in streamflow, defined as the fraction of runoff with transit times of less than roughly 0.2 years. I show that this young water fraction (not to be confused with event-based "new water" in hydrograph separations) is accurately predicted by seasonal tracer cycles within a precision of a few percent, across the entire range of mean transit times from almost zero to almost infinity. Importantly, this relationship is also virtually free from aggregation error. That is, seasonal tracer cycles also accurately predict the young water fraction in runoff from highly heterogeneous mixtures of subcatchments with strongly contrasting transit-time distributions. Thus, although tracer cycle amplitudes yield biased and unreliable estimates of catchment mean travel times in heterogeneous

  10. Coupled enzyme reactions performed in heterogeneous reaction media: experiments and modeling for glucose oxidase and horseradish peroxidase in a PEG/citrate aqueous two-phase system.

    PubMed

    Aumiller, William M; Davis, Bradley W; Hashemian, Negar; Maranas, Costas; Armaou, Antonios; Keating, Christine D

    2014-03-01

    The intracellular environment in which biological reactions occur is crowded with macromolecules and subdivided into microenvironments that differ in both physical properties and chemical composition. The work described here combines experimental and computational model systems to help understand the consequences of this heterogeneous reaction media on the outcome of coupled enzyme reactions. Our experimental model system for solution heterogeneity is a biphasic polyethylene glycol (PEG)/sodium citrate aqueous mixture that provides coexisting PEG-rich and citrate-rich phases. Reaction kinetics for the coupled enzyme reaction between glucose oxidase (GOX) and horseradish peroxidase (HRP) were measured in the PEG/citrate aqueous two-phase system (ATPS). Enzyme kinetics differed between the two phases, particularly for the HRP. Both enzymes, as well as the substrates glucose and H2O2, partitioned to the citrate-rich phase; however, the Amplex Red substrate necessary to complete the sequential reaction partitioned strongly to the PEG-rich phase. Reactions in ATPS were quantitatively described by a mathematical model that incorporated measured partitioning and kinetic parameters. The model was then extended to new reaction conditions, i.e., higher enzyme concentration. Both experimental and computational results suggest mass transfer across the interface is vital to maintain the observed rate of product formation, which may be a means of metabolic regulation in vivo. Although outcomes for a specific system will depend on the particulars of the enzyme reactions and the microenvironments, this work demonstrates how coupled enzymatic reactions in complex, heterogeneous media can be understood in terms of a mathematical model. PMID:24517887

  11. Heterogeneous computing system with GPU-based IDWT and CPU-based SPIHT and Reed-Solomon decoding for satellite image decompression

    NASA Astrophysics Data System (ADS)

    Song, Changhe; Li, Yunsong; Huang, Bormin

    2011-10-01

    The discrete wavelet transform (DWT)-based Set Partitioning in Hierarchical Trees (SPIHT) algorithm is widely used in many image compression systems. In order to perform real-time Reed-Solomon channel decoding and SPIHT+DWT source decoding on a massive bit stream of compressed images continuously down-linked from the satellite, we propose a novel graphic processing unit (GPU)-accelerated decoding system. In this system the GPU is used to compute the time-consuming inverse DWT, while multiple CPU threads are run in parallel for the remaining part of the system. Both CPU and GPU parts were carefully designed to have approximately the same processing speed to obtain the maximum throughput via a novel pipeline structure for processing continuous satellite images. Through the pipelined CPU and GPU heterogeneous computing, the entire decoding system approaches a speedup of 84x as compared to its single-threaded CPU counterpart.

  12. Estimation of hydrologic properties of heterogeneous geologic media with an inverse method based on iterated function systems

    SciTech Connect

    Doughty, C

    1995-12-01

    The highly heterogeneous nature of most geologic media, coupled with the restricted view of the subsurface available through boreholes, makes it difficult to determine the spatial distribution of subsurface hydrologic properties. Without such a description one cannot predict how fluid flow or solute transport will occur through permeable geologic media, and these predictions are critically needed to address many important environmental problems, including toxic chemical spills, leaking underground storage tanks, and long-term radioactive waste isolation. A common concern of these problems is the possible existence of high-permeability pathways connecting the problem to the biosphere. An understanding of flow and transport behavior is also necessary to optimize energy extraction from petroleum or geothermal reservoirs, where identifying low-permeability barriers that compartmentalize reservoirs and hamper efficient resource utilization is a key problem. The present work describes the development and application of a new inverse method for determining the spatial distribution of hydrologic properties (permeability and specific storage) in heterogeneous geologic media, using pressure transients from interference well tests. The method employs fractal concepts to improve efficiency and reliability. It is applicable to any sort of heterogeneous geologic medium in which wells communicate with each other, whether it be porous, fractured, or a combination thereof. Application to field data from a shallow aquifer at Kesterson Reservoir agrees well with an independent analysis using traditional well-test analysis methods. Application to a series of interference tests conducted at the Gypsy Pilot Site produces a detailed picture of the subsurface, which compares favorably with cross-well seismic imaging studies. 53 refs.

  13. A combined PIV/LIF-system for the measurement of heterogeneous drag reduction effects in a pipe-flow

    NASA Astrophysics Data System (ADS)

    Saadeh, M.; Strauss, K.; Schneider, T.

    Particle Image Velocimetry (PIV) technique combined with flow visualization was applied in heterogeneous drag reduction to examine the motion of the polymer thread and the mixing process of polymer and water simultaneously at Reynolds numbers of 15000. The instantaneous velocity profiles for water/polymer motion showed in some cross-sections differences in the velocities of the two phases which indicates an interaction between the polymer thread and the water phase. The results of this interaction have not a significant effect on the drag reduction compared with the influence of the mixing process.

  14. 77 FR 61786 - Notice Pursuant to the National Cooperative Research and Production Act of 1993-Heterogeneous...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-10-11

    ...--Heterogeneous System Architecture Foundation Notice is hereby given that, on August 31, 2012, pursuant to.... (``the Act''), Heterogeneous System Architecture Foundation (``HSA Foundation'') has filed written... open industry adoption of the heterogeneous system architecture and stimulating a free exchange...

  15. Optimization of a heterogeneous reaction system for the production of optically active D-amino acids using thermostable D-hydantoinase.

    PubMed

    Lee, D C; Kim, H S

    1998-12-20

    A thermostable D-hydantoinase from Bacillus stearothermophilus SD-1 was previously mass-produced by batch cultivation of the recombinant E. coli harboring the gene encoding the enzyme (Lee et al., 1997). In this work, we attempted to optimize the process for the production of N-carbamoyl-D-p-hydroxyphenylglycine, which is readily hydrolyzed to D-p-hydroxyphenylglycine under acidic conditions, from 5-(4-hydroxyphenyl)hydantoin using the mass-produced D-hydantoinase. In an effort to overcome the low solubility of the substrate, enzyme reaction was carried out in a heterogeneous system consisting of a high substrate concentration up to 300 g/L. In this reaction system, most of substrate is present in suspended particles. Optimal temperature and pH were determined to be 45 degrees C and 8.5, respectively, by taking into account the reaction rate and conversion yield. When the free enzyme was employed as a biocatalyst, enzyme loading higher than 300 unit/g-substrate was required to achieve maximum conversion. Use of whole cell enzyme resulted in maximum conversion even at lower enzyme loadings than the free enzyme, showing 96% conversion yield at 300 g/L substrate. The heterogeneous reaction system used in this work might be applied to the enzymatic production of other valuable compounds from a rarely water-soluble substrate. PMID:10099482

  16. The homogeneous/ Heterogeneous data weighting method of LEO combined orbit determination based on BI-satellite positioning system with its application

    NASA Astrophysics Data System (ADS)

    Zhao, D. Y.; Pan, X. G.; Wang, J. Q.; Wang, Z. M.

    2008-01-01

    Aiming at combined orbit determination (COD) multi-source data fusion for low earth orbit (LEO) based on bi-satellite positioning system (BPS), an improved variance component estimation (VCE) optimal weighting method of homogeneous data is established with two-step system errors correction. And then an integrated optimal weighting method based on model structure characteristics analysis and VCE estimation of heterogeneous data is put forward by analyzing the essence of multi-source fusion measure model which is a multi-structural, multi-parametric, non-linear regression model. Then the algorithm of optimal weighting and COD parameters estimation is designed, and two kinds of COD simulation experiments are carried out by processing homogeneous data of bi-satellite range sum and its back-up satellite data, heterogeneous data of bi-satellite range sum data and star sensor angle data. Theoretical analysis and simulation computations show that improved VCE method based on two-step system errors correction can gain higher precision than that of traditional experience weighting method for COD of homogeneous data weighting. At the same time, by introducing weighting factor which denotes model structure characteristics and proves the designed optimal weighting algorithm, the amelioration of COD precision of LEO and bi-satellite gain to some extent is feasible from practical application.

  17. A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

    NASA Astrophysics Data System (ADS)

    De Lucia, M.; Kempka, T.; Kühn, M.

    2015-02-01

    Fully coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i) that the presence of CO2 is the only driving force for chemical reactions and (ii) that its migration in the reservoir is only marginally affected by immobilisation due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany), both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is shown to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g. by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids of the order of millions of elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

  18. A coupling alternative to reactive transport simulations for long-term prediction of chemical reactions in heterogeneous CO2 storage systems

    NASA Astrophysics Data System (ADS)

    De Lucia, M.; Kempka, T.; Kühn, M.

    2014-09-01

    Fully-coupled, multi-phase reactive transport simulations of CO2 storage systems can be approximated by a simplified one-way coupling of hydrodynamics and reactive chemistry. The main characteristics of such systems, and hypotheses underlying the proposed alternative coupling, are (i) that the presence of CO2 is the only driving force for chemical reactions and (ii) that its migration in the reservoir is only marginally affected by immobilization due to chemical reactions. In the simplified coupling, the exposure time to CO2 of each element of the hydrodynamic grid is estimated by non-reactive simulations and the reaction path of one single batch geochemical model is applied to each grid element during its exposure time. In heterogeneous settings, analytical scaling relationships provide the dependency of velocity and amount of reactions to porosity and gas saturation. The analysis of TOUGHREACT fully coupled reactive transport simulations of CO2 injection in saline aquifer, inspired to the Ketzin pilot site (Germany), both in homogeneous and heterogeneous settings, confirms that the reaction paths predicted by fully coupled simulations in every element of the grid show a high degree of self-similarity. A threshold value for the minimum concentration of dissolved CO2 considered chemically active is showed to mitigate the effects of the discrepancy between dissolved CO2 migration in non-reactive and fully coupled simulations. In real life, the optimal threshold value is unknown and has to be estimated, e.g., by means of 1-D or 2-D simulations, resulting in an uncertainty ultimately due to the process de-coupling. However, such uncertainty is more than acceptable given that the alternative coupling enables using grids in the order of million elements, profiting from much better description of heterogeneous reservoirs at a fraction of the calculation time of fully coupled models.

  19. Design and implementation of PAVEMON: A GIS web-based pavement monitoring system based on large amounts of heterogeneous sensors data

    NASA Astrophysics Data System (ADS)

    Shahini Shamsabadi, Salar

    A web-based PAVEment MONitoring system, PAVEMON, is a GIS oriented platform for accommodating, representing, and leveraging data from a multi-modal mobile sensor system. Stated sensor system consists of acoustic, optical, electromagnetic, and GPS sensors and is capable of producing as much as 1 Terabyte of data per day. Multi-channel raw sensor data (microphone, accelerometer, tire pressure sensor, video) and processed results (road profile, crack density, international roughness index, micro texture depth, etc.) are outputs of this sensor system. By correlating the sensor measurements and positioning data collected in tight time synchronization, PAVEMON attaches a spatial component to all the datasets. These spatially indexed outputs are placed into an Oracle database which integrates seamlessly with PAVEMON's web-based system. The web-based system of PAVEMON consists of two major modules: 1) a GIS module for visualizing and spatial analysis of pavement condition information layers, and 2) a decision-support module for managing maintenance and repair (Mℝ) activities and predicting future budget needs. PAVEMON weaves together sensor data with third-party climate and traffic information from the National Oceanic and Atmospheric Administration (NOAA) and Long Term Pavement Performance (LTPP) databases for an organized data driven approach to conduct pavement management activities. PAVEMON deals with heterogeneous and redundant observations by fusing them for jointly-derived higher-confidence results. A prominent example of the fusion algorithms developed within PAVEMON is a data fusion algorithm used for estimating the overall pavement conditions in terms of ASTM's Pavement Condition Index (PCI). PAVEMON predicts PCI by undertaking a statistical fusion approach and selecting a subset of all the sensor measurements. Other fusion algorithms include noise-removal algorithms to remove false negatives in the sensor data in addition to fusion algorithms developed for

  20. Heterogeneity in Health Care Computing Environments

    PubMed Central

    Sengupta, Soumitra

    1989-01-01

    This paper discusses issues of heterogeneity in computer systems, networks, databases, and presentation techniques, and the problems it creates in developing integrated medical information systems. The need for institutional, comprehensive goals are emphasized. Using the Columbia-Presbyterian Medical Center's computing environment as the case study, various steps to solve the heterogeneity problem are presented.

  1. Controlled reduction of red mud waste to produce active systems for environmental applications: heterogeneous Fenton reaction and reduction of Cr(VI).

    PubMed

    Costa, Regina C C; Moura, Flávia C C; Oliveira, Patrícia E F; Magalhães, Fabiano; Ardisson, José D; Lago, Rochel M

    2010-02-01

    In this work, controlled reduction of red mud with H(2) was used to produce active systems for two different environmental applications, i.e. the heterogeneous Fenton reaction and the reduction of Cr(VI). Mössbauer, powder X-ray diffraction, thermal analyses and scanning electron microscopy analyses showed that at different temperatures, i.e. 300, 400, 500 and 600 degrees C, H(2) reduces red mud to different phases, mainly Fe(3)O(4), Fe(0)/Fe(3)O(4) and Fe(0). These Fe phases are dispersed on Al, Si and Ti oxides present in the red mud and show high reactivity towards two environmental applications, i.e. the heterogeneous Fenton reaction and the reduction of Cr(VI). Reduction with H(2) at 400 degrees C showed the best results for the oxidation of the model dye methylene blue with H(2)O(2) at neutral pH due to the presence of the composite Fe(0)/Fe(3)O(4). The reduced red mud at 500-600 degrees C produced Fe(0) highly active for the reduction of Cr(VI) in aqueous medium. Another feature of these red mud based system is that after deactivation due to extensive use they can be completely regenerated by simple treatment with H(2). PMID:20060564

  2. Ground-based thermography of fluvial systems at low and high discharge reveals potential complex thermal heterogeneity driven by flow variation and bioroughness

    USGS Publications Warehouse

    Cardenas, M.B.; Harvey, J.W.; Packman, A.I.; Scott, D.T.

    2008-01-01

    Temperature is a primary physical and biogeochemical variable in aquatic systems. Field-based measurement of temperature at discrete sampling points has revealed temperature variability in fluvial systems, but traditional techniques do not readily allow for synoptic sampling schemes that can address temperature-related questions with broad, yet detailed, coverage. We present results of thermal infrared imaging at different stream discharge (base flow and peak flood) conditions using a handheld IR camera. Remotely sensed temperatures compare well with those measured with a digital thermometer. The thermal images show that periphyton, wood, and sandbars induce significant thermal heterogeneity during low stages. Moreover, the images indicate temperature variability within the periphyton community and within the partially submerged bars. The thermal heterogeneity was diminished during flood inundation, when the areas of more slowly moving water to the side of the stream differed in their temperature. The results have consequences for thermally sensitive hydroelogical processes and implications for models of those processes, especially those that assume an effective stream temperature. Copyright ?? 2008 John Wiley & Sons, Ltd.

  3. Tailoring Zeolite ZSM-5 Crystal Morphology/Porosity through Flexible Utilization of Silicalite-1 Seeds as Templates: Unusual Crystallization Pathways in a Heterogeneous System.

    PubMed

    Zhang, Hongbin; Zhao, Yang; Zhang, Hongxia; Wang, Peicheng; Shi, Zhangping; Mao, Jianjiang; Zhang, Yahong; Tang, Yi

    2016-05-17

    Diffusion limitation in micropores of zeolites leads to a demand for optimization of zeolite morphology and/or porosity. However, tailoring crystallization processes to realize targeted morphology/porosity is a major challenge in zeolite synthesis. On the basis of previous work on the salt-aided, seed-induced route, the template effect of seeds on the formation of micropores, mesopores and even macropores was further explored to selectively achieve desired hierarchical architectures. By carefully investigating the crystallization processes of two typical samples with distinct crystal morphologies, namely, 1) nanocrystallite-oriented self-assembled ZSM-5 zeolite and 2) enriched intracrystal mesoporous ZSM-5 zeolite, a detailed mechanism is proposed to clarify the role of silicalite-1 seeds in the formation of diverse morphologies in a salt-rich heterogeneous system, combined with the transformation of seed-embedded aluminosilicate gel. On the basis of these conclusions, the morphologies/porosities of products were precisely tailored by deliberately adjusting the synthesis parameters (KF/Si, tetrapropylammonium bromide/Si and H2 O/Si ratios and type of organic template) to regulate the kinetics of seed dissolution and seed-induced recrystallization. This work may not only provide a practical route to control zeolite crystallization for tailoring crystal morphology, but also expands the knowledge of crystal growth mechanisms in a heterogeneous system. PMID:27073032

  4. Mechanical and lithological controls on the development of heterogeneous fault zones: an example from the southern Dead Sea Fault System, Israel

    NASA Astrophysics Data System (ADS)

    Evans, Siân; Holdsworth, Bob; Imber, Jonny; de Paola, Nicola; Marco, Shmuel; Weinberger, Rami

    2014-05-01

    The mechanical weakening processes involved in the development of major crustal fault systems have been widely documented, and it is recognised that clay-bearing fault rocks frequently have a significant influence on fault strength and slip behaviour in the upper crust. It is less well-understood how mechanical processes, such as cataclasis and the mechanical entrainment of fault rock materials along fault zones (e.g. "smearing"), interact with chemical processes, such as clay mineral transformations and phyllonitisation during fault rock development. These processes can combine to form fault zones that may be both lithologically and mechanically heterogeneous, and which may also evolve over time, changing the nature of observed heterogeneities. We present here data from exhumed sections of the southern Dead Sea Fault System, Israel, an active continental transform fault that has accumulated 105 km of sinistral displacement since the mid-Miocene. These faults are estimated to have been active at shallow depths (<5 km, but potentially significantly less. The so-called "fault cores" of these sections are highly heterogeneous and are comprised of material formed by a variety of processes: fault gouges formed by cataclasis; coarser-grained, variably crushed crystalline basement rocks; mechanically entrained highly mobile units, derived from shale in adjacent cover sequence wall rocks; and growth of authegenic mineral phases through alteration and pressure solution. Through operation of grain-size reduction and diffusive mass transfer processes, we see a bulk change from fault rocks dominated by relatively strong phases displaying no obvious fabric, such as feldspars and calcite, through to foliated phyllosilicate-rich (illite, chlorite, smectite) fault rocks which likely have much lower frictional strengths. Mechanically entrained shale that has not undergone significant brittle deformation can also efficiently introduce large volumes of relatively weak material into

  5. Disordered hyperuniform heterogeneous materials.

    PubMed

    Torquato, Salvatore

    2016-10-19

    Disordered hyperuniform many-body systems are distinguishable states of matter that lie between a crystal and liquid: they are like perfect crystals in the way they suppress large-scale density fluctuations and yet are like liquids or glasses in that they are statistically isotropic with no Bragg peaks. These systems play a vital role in a number of fundamental and applied problems: glass formation, jamming, rigidity, photonic and electronic band structure, localization of waves and excitations, self-organization, fluid dynamics, quantum systems, and pure mathematics. Much of what we know theoretically about disordered hyperuniform states of matter involves many-particle systems. In this paper, we derive new rigorous criteria that disordered hyperuniform two-phase heterogeneous materials must obey and explore their consequences. Two-phase heterogeneous media are ubiquitous; examples include composites and porous media, biological media, foams, polymer blends, granular media, cellular solids, and colloids. We begin by obtaining some results that apply to hyperuniform two-phase media in which one phase is a sphere packing in d-dimensional Euclidean space [Formula: see text]. Among other results, we rigorously establish the requirements for packings of spheres of different sizes to be 'multihyperuniform'. We then consider hyperuniformity for general two-phase media in [Formula: see text]. Here we apply realizability conditions for an autocovariance function and its associated spectral density of a two-phase medium, and then incorporate hyperuniformity as a constraint in order to derive new conditions. We show that some functional forms can immediately be eliminated from consideration and identify other forms that are allowable. Specific examples and counterexamples are described. Contact is made with well-known microstructural models (e.g. overlapping spheres and checkerboards) as well as irregular phase-separation and Turing-type patterns. We also ascertain a family

  6. [Molecular heterogeneity of proteoglycan aggregates of human hyalin cartilage in normal conditions and in systemic bone dysplasia].

    PubMed

    Feshchenko, S P; Krasnopol'skaia, K D; Rebrin, I A; Rudakov, S S

    1989-01-01

    Components of proteoglycan aggregates of human hyalin cartilage were studied under conditions of normal state and in some forms of osteochondrodysplasia. Extraction of uronic acids and protein from the tissue, amount of fractions and electrophoretic mobility of proteoglycan monomers, rations protein/glycosaminoglycans, keratan sulfate/chondroitin sulfate, a level and type of sulfatation as well as molecular mass of chondroitin sulfate, amino acid composition of rod protein, heterogeneity of binding proteins (concerning their isoelectric points and molecular masses) and immunoreactivity of protein moiety in proteoglycan aggregates were studied in rib cartilage, knee joint and ala ossis ilii. Structural parameters of proteoglycan aggregates proved to be dissimilar and depended on cartilage localization and age of the donors. Impairments in the rate of chondroitin sulfate sulfatation were detected in achondrogenesis of the II type and in diastrophic dysplasia; an extraction ability and amount of proteoglycan fractions, relative content of glycosaminoglycans and binding proteins were altered in some other forms of osteochondrodysplasias. Numerous biochemical markers of extracellular matrix deterioration were detected, which are typical for various morphofunctional alterations in hyalin cartilage--hyperproliferative reactions, tissue prematuration, persistence of the embryonal type of metabolism. PMID:2472707

  7. Spatial phenotypic and genetic structure of threespine stickleback (Gasterosteus aculeatus) in a heterogeneous natural system, Lake Mývatn, Iceland

    PubMed Central

    Millet, Antoine; Kristjánsson, Bjarni K; Einarsson, Árni; Räsänen, Katja

    2013-01-01

    Eco-evolutionary responses of natural populations to spatial environmental variation strongly depend on the relative strength of environmental differences/natural selection and dispersal/gene flow. In absence of geographic barriers, as often is the case in lake ecosystems, gene flow is expected to constrain adaptive divergence between environments – favoring phenotypic plasticity or high trait variability. However, if divergent natural selection is sufficiently strong, adaptive divergence can occur in face of gene flow. The extent of divergence is most often studied between two contrasting environments, whereas potential for multimodal divergence is little explored. We investigated phenotypic (body size, defensive structures, and feeding morphology) and genetic (microsatellites) structure in threespine stickleback (Gasterosteus aculeatus) across five habitat types and two basins (North and South) within the geologically young and highly heterogeneous Lake Mývatn, North East Iceland. We found that (1) North basin stickleback were, on average, larger and had relatively longer spines than South basin stickleback, whereas (2) feeding morphology (gill raker number and gill raker gap width) differed among three of five habitat types, and (3) there was only subtle genetic differentiation across the lake. Overall, our results indicate predator and prey mediated phenotypic divergence across multiple habitats in the lake, in face of gene flow. PMID:24223263

  8. Heterogeneous broadband network

    NASA Astrophysics Data System (ADS)

    Dittmann, Lars

    1995-11-01

    Although the vision for the future Integrated Broadband Communication Network (IBCN) is an all optical network, it is certain that for a long period to come, the network will remain very heterogeneous, with a mixture of different physical media (fiber, coax and twisted pair), transmission systems (PDH, SDH, ADSL) and transport protocols (TCP/IP, AAL/ATM, frame relay). In the current work towards the IBCN, the ATM concept is considered the generic network protocol for both public and private network, with the ability to use different underlying transmission protocols and, through adaptation protocols, provide the appropriate services (old as well as new) to the customer. One of the major difficulties of heterogeneous network is the restriction that is usually given by the lowest common denominator, e.g. in terms of single channel capacity. A possible way to overcome these limitations is by extending the ATM concept with a multilink capability, that allows us to use separate resources as one common. The improved flexibility obtained by this protocol extension further allows a real time optimization of network and call configuration, without any impact on the quality of service seen from the user. This paper describes an example of an ATM based multilink protocol that has been experimentally implemented within the RACE project 'STRATOSPHERIC'. The paper outlines the complexity of introducing an extra network functionality compared with the added value, such as an improved ability to recover an error due to a malfunctioning network component.

  9. Social Capital and Community Heterogeneity

    ERIC Educational Resources Information Center

    Coffe, Hilde

    2009-01-01

    Recent findings indicate that more pronounced community heterogeneity is associated with lower levels of social capital. These studies, however, concentrate on specific aspects in which people differ (such as income inequality or ethnic diversity). In the present paper, we introduce the number of parties in the local party system as a more…

  10. Phosphotyrosine signaling analysis in human tumors is confounded by systemic ischemia-driven artifacts and intra-specimen heterogeneity.

    PubMed

    Gajadhar, Aaron S; Johnson, Hannah; Slebos, Robbert J C; Shaddox, Kent; Wiles, Kerry; Washington, Mary Kay; Herline, Alan J; Levine, Douglas A; Liebler, Daniel C; White, Forest M

    2015-04-01

    Tumor protein phosphorylation analysis may provide insight into intracellular signaling networks underlying tumor behavior, revealing diagnostic, prognostic or therapeutic information. Human tumors collected by The Cancer Genome Atlas program potentially offer the opportunity to characterize activated networks driving tumor progression, in parallel with the genetic and transcriptional landscape already documented for these tumors. However, a critical question is whether cellular signaling networks can be reliably analyzed in surgical specimens, where freezing delays and spatial sampling disparities may potentially obscure physiologic signaling. To quantify the extent of these effects, we analyzed the stability of phosphotyrosine (pTyr) sites in ovarian and colon tumors collected under conditions of controlled ischemia and in the context of defined intratumoral sampling. Cold-ischemia produced a rapid, unpredictable, and widespread impact on tumor pTyr networks within 5 minutes of resection, altering up to 50% of pTyr sites by more than 2-fold. Effects on adhesion and migration, inflammatory response, proliferation, and stress response pathways were recapitulated in both ovarian and colon tumors. In addition, sampling of spatially distinct colon tumor biopsies revealed pTyr differences as dramatic as those associated with ischemic times, despite uniform protein expression profiles. Moreover, intratumoral spatial heterogeneity and pTyr dynamic response to ischemia varied dramatically between tumors collected from different patients. Overall, these findings reveal unforeseen phosphorylation complexity, thereby increasing the difficulty of extracting physiologically relevant pTyr signaling networks from archived tissue specimens. In light of this data, prospective tumor pTyr analysis will require appropriate sampling and collection protocols to preserve in vivo signaling features. PMID:25670172

  11. Systems Genetics Reveals the Functional Context of PCOS Loci and Identifies Genetic and Molecular Mechanisms of Disease Heterogeneity

    PubMed Central

    Xu, Ning; Cui, Jinrui; Mengesha, Emebet; Chen, Yii-Der I.; Taylor, Kent D.; Azziz, Ricardo; Goodarzi, Mark O.

    2015-01-01

    Genome wide association studies (GWAS) have revealed 11 independent risk loci for polycystic ovary syndrome (PCOS), a common disorder in young women characterized by androgen excess and oligomenorrhea. To put these risk loci and the single nucleotide polymorphisms (SNPs) therein into functional context, we measured DNA methylation and gene expression in subcutaneous adipose tissue biopsies to identify PCOS-specific alterations. Two genes from the LHCGR region, STON1-GTF2A1L and LHCGR, were overexpressed in PCOS. In analysis stratified by obesity, LHCGR was overexpressed only in non-obese PCOS women. Although not differentially expressed in the entire PCOS group, INSR was underexpressed in obese PCOS subjects only. Alterations in gene expression in the LHCGR, RAB5B and INSR regions suggest that SNPs in these loci may be functional and could affect gene expression directly or indirectly via epigenetic alterations. We identified reduced methylation in the LHCGR locus and increased methylation in the INSR locus, changes that are concordant with the altered gene expression profiles. Complex patterns of meQTL and eQTL were identified in these loci, suggesting that local genetic variation plays an important role in gene regulation. We propose that non-obese PCOS women possess significant alterations in LH receptor expression, which drives excess androgen secretion from the ovary. Alternatively, obese women with PCOS possess alterations in insulin receptor expression, with underexpression in metabolic tissues and overexpression in the ovary, resulting in peripheral insulin resistance and excess ovarian androgen production. These studies provide a genetic and molecular basis for the reported clinical heterogeneity of PCOS. PMID:26305227

  12. Systems Genetics Reveals the Functional Context of PCOS Loci and Identifies Genetic and Molecular Mechanisms of Disease Heterogeneity.

    PubMed

    Jones, Michelle R; Brower, Meredith A; Xu, Ning; Cui, Jinrui; Mengesha, Emebet; Chen, Yii-Der I; Taylor, Kent D; Azziz, Ricardo; Goodarzi, Mark O

    2015-08-01

    Genome wide association studies (GWAS) have revealed 11 independent risk loci for polycystic ovary syndrome (PCOS), a common disorder in young women characterized by androgen excess and oligomenorrhea. To put these risk loci and the single nucleotide polymorphisms (SNPs) therein into functional context, we measured DNA methylation and gene expression in subcutaneous adipose tissue biopsies to identify PCOS-specific alterations. Two genes from the LHCGR region, STON1-GTF2A1L and LHCGR, were overexpressed in PCOS. In analysis stratified by obesity, LHCGR was overexpressed only in non-obese PCOS women. Although not differentially expressed in the entire PCOS group, INSR was underexpressed in obese PCOS subjects only. Alterations in gene expression in the LHCGR, RAB5B and INSR regions suggest that SNPs in these loci may be functional and could affect gene expression directly or indirectly via epigenetic alterations. We identified reduced methylation in the LHCGR locus and increased methylation in the INSR locus, changes that are concordant with the altered gene expression profiles. Complex patterns of meQTL and eQTL were identified in these loci, suggesting that local genetic variation plays an important role in gene regulation. We propose that non-obese PCOS women possess significant alterations in LH receptor expression, which drives excess androgen secretion from the ovary. Alternatively, obese women with PCOS possess alterations in insulin receptor expression, with underexpression in metabolic tissues and overexpression in the ovary, resulting in peripheral insulin resistance and excess ovarian androgen production. These studies provide a genetic and molecular basis for the reported clinical heterogeneity of PCOS. PMID:26305227

  13. Phenotypically heterogeneous populations in spatially heterogeneous environments

    NASA Astrophysics Data System (ADS)

    Patra, Pintu; Klumpp, Stefan

    2014-03-01

    The spatial expansion of a population in a nonuniform environment may benefit from phenotypic heterogeneity with interconverting subpopulations using different survival strategies. We analyze the crossing of an antibiotic-containing environment by a bacterial population consisting of rapidly growing normal cells and slow-growing, but antibiotic-tolerant persister cells. The dynamics of crossing is characterized by mean first arrival times and is found to be surprisingly complex. It displays three distinct regimes with different scaling behavior that can be understood based on an analytical approximation. Our results suggest that a phenotypically heterogeneous population has a fitness advantage in nonuniform environments and can spread more rapidly than a homogeneous population.

  14. Patterns of Emphysema Heterogeneity

    PubMed Central

    Valipour, Arschang; Shah, Pallav L.; Gesierich, Wolfgang; Eberhardt, Ralf; Snell, Greg; Strange, Charlie; Barry, Robert; Gupta, Avina; Henne, Erik; Bandyopadhyay, Sourish; Raffy, Philippe; Yin, Youbing; Tschirren, Juerg; Herth, Felix J.F.

    2016-01-01

    Background Although lobar patterns of emphysema heterogeneity are indicative of optimal target sites for lung volume reduction (LVR) strategies, the presence of segmental, or sublobar, heterogeneity is often underappreciated. Objective The aim of this study was to understand lobar and segmental patterns of emphysema heterogeneity, which may more precisely indicate optimal target sites for LVR procedures. Methods Patterns of emphysema heterogeneity were evaluated in a representative cohort of 150 severe (GOLD stage III/IV) chronic obstructive pulmonary disease (COPD) patients from the COPDGene study. High-resolution computerized tomography analysis software was used to measure tissue destruction throughout the lungs to compute heterogeneity (≥ 15% difference in tissue destruction) between (inter-) and within (intra-) lobes for each patient. Emphysema tissue destruction was characterized segmentally to define patterns of heterogeneity. Results Segmental tissue destruction revealed interlobar heterogeneity in the left lung (57%) and right lung (52%). Intralobar heterogeneity was observed in at least one lobe of all patients. No patient presented true homogeneity at a segmental level. There was true homogeneity across both lungs in 3% of the cohort when defining heterogeneity as ≥ 30% difference in tissue destruction. Conclusion Many LVR technologies for treatment of emphysema have focused on interlobar heterogeneity and target an entire lobe per procedure. Our observations suggest that a high proportion of patients with emphysema are affected by interlobar as well as intralobar heterogeneity. These findings prompt the need for a segmental approach to LVR in the majority of patients to treat only the most diseased segments and preserve healthier ones. PMID:26430783

  15. An orthogonal wavelet division multiple-access processor architecture for LTE-advanced wireless/radio-over-fiber systems over heterogeneous networks

    NASA Astrophysics Data System (ADS)

    Mahapatra, Chinmaya; Leung, Victor CM; Stouraitis, Thanos

    2014-12-01

    The increase in internet traffic, number of users, and availability of mobile devices poses a challenge to wireless technologies. In long-term evolution (LTE) advanced system, heterogeneous networks (HetNet) using centralized coordinated multipoint (CoMP) transmitting radio over optical fibers (LTE A-ROF) have provided a feasible way of satisfying user demands. In this paper, an orthogonal wavelet division multiple-access (OWDMA) processor architecture is proposed, which is shown to be better suited to LTE advanced systems as compared to orthogonal frequency division multiple access (OFDMA) as in LTE systems 3GPP rel.8 (3GPP, http://www.3gpp.org/DynaReport/36300.htm). ROF systems are a viable alternative to satisfy large data demands; hence, the performance in ROF systems is also evaluated. To validate the architecture, the circuit is designed and synthesized on a Xilinx vertex-6 field-programmable gate array (FPGA). The synthesis results show that the circuit performs with a clock period as short as 7.036 ns (i.e., a maximum clock frequency of 142.13 MHz) for transform size of 512. A pipelined version of the architecture reduces the power consumption by approximately 89%. We compare our architecture with similar available architectures for resource utilization and timing and provide performance comparison with OFDMA systems for various quality metrics of communication systems. The OWDMA architecture is found to perform better than OFDMA for bit error rate (BER) performance versus signal-to-noise ratio (SNR) in wireless channel as well as ROF media. It also gives higher throughput and mitigates the bad effect of peak-to-average-power ratio (PAPR).

  16. Quenching of singlet molecular oxygen ( sup 1. Delta. sub g O sub 2 ) in silica gel/cyclohexane heterogeneous systems. A direct time-resolved study

    SciTech Connect

    Iu, Kaikong; Thomas, J.K. )

    1990-04-25

    Direct time-resolved studies of singlet molecular oxygen ({sup 1}{Delta}{sub g}O{sub 2}) phosphorescence ({sup 3}{Sigma}{sub g} {sup {minus}}O{sub 2} ({nu} = 0) {l arrow} {sup 1}{Delta}{sub g}O{sub 2} ({nu} = 0); 1,270 nm) in heterogeneous silica gel/cyclohexane systems are presented. Singlet molecular oxygen ({sup 1}{Delta}{sub g}O{sub 2}) is created through a photosensitization process on silica gel surfaces. The experimental results show that the lifetimes of singlet molecular oxygen ({sup 1}{Delta}{sub g}O{sub 2}) in both porous and compressed fumed silica/gel cyclohexane systems are significantly less than that in liquid cyclohexane. The shortened singlet molecular oxygen lifetime is due mainly to quenching by adsorbed water and silanol groups on the silica gel surface. In addition, monoamines coadsorbed on the silica gel surface do not quench singlet molecular oxygen ({sup 1}{Delta}{sub g}O{sub 2}); however, diamines such as DABCO or piperazine maintain their quenching activity, but the quenching kinetics are not of the Stern-Volmer type. The singlet molecular oxygen lifetime increases on loading the porous silica gel/cyclohexane system with monoamine. Coadsorption of piperazine increases quenching of {sup 1}{Delta}{sub g} O{sub 2} by DABCO.

  17. Free-Propagator Reweighting Integrator for Single-Particle Dynamics in Reaction-Diffusion Models of Heterogeneous Protein-Protein Interaction Systems

    NASA Astrophysics Data System (ADS)

    Johnson, Margaret E.; Hummer, Gerhard

    2014-07-01

    We present a new algorithm for simulating reaction-diffusion equations at single-particle resolution. Our algorithm is designed to be both accurate and simple to implement, and to be applicable to large and heterogeneous systems, including those arising in systems biology applications. We combine the use of the exact Green's function for a pair of reacting particles with the approximate free-diffusion propagator for position updates to particles. Trajectory reweighting in our free-propagator reweighting (FPR) method recovers the exact association rates for a pair of interacting particles at all times. FPR simulations of many-body systems accurately reproduce the theoretically known dynamic behavior for a variety of different reaction types. FPR does not suffer from the loss of efficiency common to other path-reweighting schemes, first, because corrections apply only in the immediate vicinity of reacting particles and, second, because by construction the average weight factor equals one upon leaving this reaction zone. FPR applications include the modeling of pathways and networks of protein-driven processes where reaction rates can vary widely and thousands of proteins may participate in the formation of large assemblies. With a limited amount of bookkeeping necessary to ensure proper association rates for each reactant pair, FPR can account for changes to reaction rates or diffusion constants as a result of reaction events. Importantly, FPR can also be extended to physical descriptions of protein interactions with long-range forces, as we demonstrate here for Coulombic interactions.

  18. A Standard-Driven Data Dictionary for Data Harmonization of Heterogeneous Datasets in Urban Geological Information Systems

    NASA Astrophysics Data System (ADS)

    Liu, G.; Wu, C.; Li, X.; Song, P.

    2013-12-01

    The 3D urban geological information system has been a major part of the national urban geological survey project of China Geological Survey in recent years. Large amount of multi-source and multi-subject data are to be stored in the urban geological databases. There are various models and vocabularies drafted and applied by industrial companies in urban geological data. The issues such as duplicate and ambiguous definition of terms and different coding structure increase the difficulty of information sharing and data integration. To solve this problem, we proposed a national standard-driven information classification and coding method to effectively store and integrate urban geological data, and we applied the data dictionary technology to achieve structural and standard data storage. The overall purpose of this work is to set up a common data platform to provide information sharing service. Research progresses are as follows: (1) A unified classification and coding method for multi-source data based on national standards. Underlying national standards include GB 9649-88 for geology and GB/T 13923-2006 for geography. Current industrial models are compared with national standards to build a mapping table. The attributes of various urban geological data entity models are reduced to several categories according to their application phases and domains. Then a logical data model is set up as a standard format to design data file structures for a relational database. (2) A multi-level data dictionary for data standardization constraint. Three levels of data dictionary are designed: model data dictionary is used to manage system database files and enhance maintenance of the whole database system; attribute dictionary organizes fields used in database tables; term and code dictionary is applied to provide a standard for urban information system by adopting appropriate classification and coding methods; comprehensive data dictionary manages system operation and security. (3

  19. Tumour Cell Heterogeneity

    PubMed Central

    Gay, Laura; Baker, Ann-Marie; Graham, Trevor A.

    2016-01-01

    The population of cells that make up a cancer are manifestly heterogeneous at the genetic, epigenetic, and phenotypic levels. In this mini-review, we summarise the extent of intra-tumour heterogeneity (ITH) across human malignancies, review the mechanisms that are responsible for generating and maintaining ITH, and discuss the ramifications and opportunities that ITH presents for cancer prognostication and treatment. PMID:26973786

  20. Accounting for sap flow from different parts of the root system improves the prediction of xylem ABA concentration in plants grown with heterogeneous soil moisture

    PubMed Central

    Dodd, Ian C.; Egea, Gregorio; Davies, William J.

    2008-01-01

    When soil moisture is heterogeneous, sap flow from, and ABA status of, different parts of the root system impact on leaf xylem ABA concentration ([X-ABA]leaf). The robustness of a model for predicting [X-ABA]leaf was assessed. ‘Two root-one shoot’ grafted sunflower (Helianthus annuus L.) plants received either deficit irrigation (DI, each root system received the same irrigation volumes) or partial rootzone drying (PRD, only one root system was watered and the other dried the soil). Irrespective of whether relative sap flow was assessed using sap flow sensors in vivo or by pressurization of de-topped roots, each root system contributed similarly to total sap flow during DI, while sap flow from roots in drying soil declined linearly with soil water potential (Ψsoil) during PRD. Although Ψsoil of the irrigated pot determined the threshold Ψsoil at which sap flow from roots in drying soil decreased, the slope of this decrease was independent of the wet pot Ψsoil. Irrespective of whether sap was collected from the wet or dry root system of PRD plants, or a DI plant, root xylem ABA concentration increased as Ψsoil declined. The model, which weighted ABA contributions of each root system according to the sap flow from each, almost perfectly explained [X-ABA] immediately above the graft union. That the model overestimated measured [X-ABA]leaf may result from changes in [X-ABA] along the transport pathway or an artefact of collecting xylem sap from detached leaves. The implications of declining sap flow through partially dry roots during PRD for the control of stomatal behaviour and irrigation scheduling are discussed. PMID:18940933

  1. Heterogeneities of the malaria vectorial system in tropical Africa and their significance in malaria epidemiology and control

    PubMed Central

    Coluzzi, Mario

    1984-01-01

    The most important units of the malaria vectorial system in tropical Africa are included in the Linnaean taxon Anopheles gambiae, which has been split into six sibling species recognized by the application of genetic techniques. More recent studies have shown further complexities involving chromosomal inversion polymorphism in some vector populations as well as incipient speciation processes. The significance for field research in malaria of the splitting of a morphological taxon into genetically defined units and subunits is discussed. PMID:6335681

  2. Modified Fe3O4- hydroxyapatite nanocomposites as heterogeneous catalysts in three UV, Vis and Fenton like degradation systems

    NASA Astrophysics Data System (ADS)

    Valizadeh, S.; Rasoulifard, M. H.; Dorraji, M. S. Seyed

    2014-11-01

    The magnetite-hydroxyapatite (M-HAP) nanocomposites were prepared by a chemical co- precipitation procedure and characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and diffuse reflectance spectra (DRS). The ability of the synthesized catalyst for photocatalytic degradation of Acid Blue 25 (AB25), as an organic dye, under UV irradiation was studied. The catalyst was modified employing transition metals (Mn, Fe, Co, Ni, Cu and Zn) trying to improve the catalytic performance of HAP in absence of UV irradiation and in the presence of hydrogen peroxide i.e. a Fenton like reaction. The best results obtained for Cu and Co modified M-HAPs and the effect of operational parameters such pH, amount of catalyst and hydrogen peroxide concentration was studied. In order to investigate the performance of HAP based photocatalyst in visible light region, M-HAP was modified with silver ions. At the end, Langmuir-Hinshelwood kinetic expression used to evaluate and compare the catalytic systems. The strongest degradation activity was observed for Ag-M-HAP/Vis system because of Ag3PO4 formation. Apparent reaction rate constant (Kapp) by Ag-M-HAP/Vis was 63, 36 and 19 times faster than Cu-M-HAP(II)/H2O2, Co-M-HAP(II)/H2O2 and M-HAP (I)/UV systems, respectively.

  3. Development and full-scale dynamic test of a combined system of heterogeneous laser sensors for structural displacement measurement

    NASA Astrophysics Data System (ADS)

    Kim, Kiyoung; Kim, Junhee; Sohn, Hoon

    2016-06-01

    The displacement responses of civil structures reveal the overall state of the structures and consist of two distinctive dynamic behaviors: pseudo-static deflection and structural vibration. In this study, a dynamic displacement estimation system is developed by integrating a laser Doppler vibrometer (LDV) and terrestrial laser scanner (TLS). The TLS displacement data contaminated with high noise and measured with a low sampling rate is converted to high sampling rate dynamic displacements including the pseudo-static motion by fusing with the velocity data measured by the LDV which are at a high sampling rate but miss the pseudo-static components.

  4. Heterogeneity of L-alanine transport systems in brush-border membrane vesicles from rat placenta during late gestation.

    PubMed Central

    Alonso-Torre, S R; Serrano, M A; Medina, J M; Alvarado, F

    1992-01-01

    The placental uptake of L-alanine was studied by using purified brush-border membrane vesicles from rat trophoblasts. Saturation curves were carried out at 37 degrees C in buffers containing 100 mM (zero-trans)-NaSCN, -NaCl, -KSCN, -KCl, or -N-methyl-D-glucamine gluconate. The uncorrected uptake results were fitted by non-linear regression analysis to an equation involving one diffusional component either one or two saturable Michaelian transport terms. In the presence of NaCl, two distinct L-alanine transport systems were distinguished, named respectively System 1 (S-1; Vm1 about 760 pmol/s per mg of protein; KT1 = 0.5 mM) and System 2 (S-2; Vm2 about 1700 pmol/s per mg; KT2 = 9 mM). In contrast, in the presence of K+ (KCl = KSCN) or in the absence of any alkali-metal ions (N-methyl-D-glucamine gluconate), only one saturable system was apparent, which we identify as S-2. When Na+ is present, S-1, but not S-2, appears to be rheogenic, since its maximal transport capacity significantly increases in the presence of an inside-negative membrane potential, created either by replacing Cl- with the permeant anion thiocyanate (NaSCN > NaCl) or by applying an appropriate K+ gradient and valinomycin. alpha-(Methylamino)isobutyrate (methyl-AIB) appears to be a substrate of S-1, but not of S-2. For reasons that remain to be explained, however, methyl-AIB inhibits S-2. We conclude that S-1 represents a truly Na(+)-dependent mechanism, where Na+ behaves as an obligatory activator, whereas S-2 cannot discriminate between Na+ and K+, although its activity is higher in the presence of alkali-metal ions than in their absence (Na+ = K+ > N-methyl-D-glucammonium ion). S-2 appears to be fully developed 2 days before birth, whereas S-1 undergoes a capacity-type activation between days 19.5 and 21.5 of gestation, i.e. its apparent Vmax. nearly doubles, whereas its KT remains constant. PMID:1445280

  5. Geochemistry of lavas from Taal volcano, southwestern Luzon, Philippines: evidence for multiple magma supply systems and mantle source heterogeneity

    USGS Publications Warehouse

    Miklius, Asta; Flower, M.F.J.; Huijsmans, J.P.P.; Mukasa, S.B.; Castillo, P.

    1991-01-01

    Taal lava series can be distinguished from each other by differences in major and trace element trends and trace element ratios, indicating multiple magmatic systems associated with discrete centers in time and space. On Volcano Island, contemporaneous lava series range from typically calc-alkaline to iron-enriched. Major and trace element variation in these series can be modelled by fractionation of similar assemblages, with early fractionation of titano-magnetite in less iron-enriched series. However, phase compositional and petrographic evidence of mineral-liquid disequilibrium suggests that magma mixing played an important role in the evolution of these series. -from Authors

  6. Harness: Heterogeneous Adaptable Reconfigurable Networked Systems -- U.S. Department of Energy Grant DE-FG02-99ER25379 Final Project Report

    SciTech Connect

    Vaidy Sunderam

    2003-07-02

    Issues in reconfigurability and adaptability in heterogeneous distributed systems for high-performance computing are the focus of the work funded by this grant. Our efforts are part of an ongoing research project in metacomputing and are a follow on to the DOE funded PVM system that has witnessed over a decade of use at numerous institutions worldwide. The current project, termed Harness, investigates novel methodologies and tools for distributed metacomputing, focusing on dynamically reconfigurable software frameworks. During the first phase, we defined the metacomputing architecture embodied in Harness and developed prototype subsystems as proof of concept exercises. Subsequently, we designed and developed a complete software framework manifesting the Harness architecture, and also developed several tools and subsystems that demonstrated the viability and effectiveness of our proposed model for next generation metacomputing. We then used this substrate to emulate multiple programming environments on Harness, and conducted performance evaluation and tuning exercises. The main research results from these efforts include the establishment of software metacomputing systems as viable and cost-effective alternatives to MPPs; the demonstration of dynamic and reconfigurable platforms as effective methods of tailoring parallel computing environments; the development of methodologies to construct plugin modules for component-based distributed systems; contributions to performance modeling and optimization in emulated software environments; and software architectures for multi- and mixed-paradigm parallel distributed computing. Details and specifics on these and other results have been reported in numerous publications, and are manifested in software systems, all of which may be accessed at or via the website http://www.mathcs.emory.edu/harness/

  7. Heterogeneous photocatalytic oxidation of atmospheric trace contaminants

    NASA Technical Reports Server (NTRS)

    Ollis, David F.

    1993-01-01

    Work performed during the period 1 May - 31 Oct. 1992 on heterogeneous photocatalytic oxidation of atmospheric trace contaminants is presented. Topics discussed include photoreactor monolith fundamental studies and monolith reactor operation: batch recirculation system.

  8. Geochemical heterogeneity in a small, stratigraphically complex moraine aquifer system (Ontario, Canada): Interpretation of flow and recharge using multiple geochemical parameters

    USGS Publications Warehouse

    Stotler, R.L.; Frape, S.K.; El Mugammar, H.T.; Johnston, C.; Judd-Henrey, I.; Harvey, F.E.; Drimmie, R.; Jones, J.P.

    2011-01-01

    The Waterloo Moraine is a stratigraphically complex system and is the major water supply to the cities of Kitchener and Waterloo in Ontario, Canada. Despite over 30 years of investigation, no attempt has been made to unify existing geochemical data into a single database. A composite view of the moraine geochemistry has been created using the available geochemical information, and a framework created for geochemical data synthesis of other similar flow systems. Regionally, fluid chemistry is highly heterogeneous, with large variations in both water type and total dissolved solids content. Locally, upper aquifer units are affected by nitrate and chloride from fertilizer and road salt. Typical upper-aquifer fluid chemistry is dominated by calcium, magnesium, and bicarbonate, a result of calcite and dolomite dissolution. Evidence also suggests that ion exchange and diffusion from tills and bedrock units accounts for some elevated sodium concentrations. Locally, hydraulic "windows" cross connect upper and lower aquifer units, which are typically separated by a clay till. Lower aquifer units are also affected by dedolomitization, mixing with bedrock water, and locally, upward diffusion of solutes from the bedrock aquifers. A map of areas where aquifer units are geochemically similar was constructed to highlight areas with potential hydraulic windows. ?? 2010 Springer-Verlag.

  9. Heterogeneous carbonaceous matter in sedimentary rock lithocomponents causes significant trichloroethylene (TCE) sorption in a low organic carbon content aquifer/aquitard system

    NASA Astrophysics Data System (ADS)

    Choung, Sungwook; Zimmerman, Lisa R.; Allen-King, Richelle M.; Ligouis, Bertrand; Feenstra, Stanley

    2014-10-01

    This study evaluated the effects of heterogeneous thermally altered carbonaceous matter (CM) on trichloroethylene (TCE) sorption for a low fraction organic carbon content (foc) alluvial sedimentary aquifer and aquitard system (foc = 0.046-0.105%). The equilibrium TCE sorption isotherms were highly nonlinear with Freundlich exponents of 0.46-0.58. Kerogen + black carbon was the dominant CM fraction extracted from the sediments and accounted for > 60% and 99% of the total in the sands and silt, respectively. Organic petrological examination determined that the kerogen included abundant amorphous organic matter (bituminite), likely of marine origin. The dark calcareous siltstone exhibited the greatest TCE sorption among aquifer lithocomponents and accounted for most sorption in the aquifer. The results suggest that the source of the thermally altered CM, which causes nonlinear sorption, was derived from parent Paleozoic marine carbonate rocks that outcrop throughout much of New York State. A synthetic aquifer-aquitard unit system (10% aquitard) was used to illustrate the effect of the observed nonlinear sorption on mass storage potential at equilibrium. The calculation showed that > 80% of TCE mass contained in the aquifer was sorbed on the aquifer sediment at aqueous concentration < 1000 μg L- 1. These results show that sorption is likely a significant contributor to the persistence of a TCE groundwater plume in the aquifer studied. It is implied that sorption may similarly contribute to TCE persistence in other glacial alluvial aquifers with similar geologic characteristics, i.e., comprised of sedimentary rock lithocomponents that contain thermally altered CM.

  10. Analysis of the validity of the vignette approach to correct for heterogeneity in reporting health system responsiveness.

    PubMed

    Rice, Nigel; Robone, Silvana; Smith, Peter

    2011-04-01

    Despite the growing popularity of the vignette methodology to deal with self-reported, categorical data, the formal evaluation of the validity of this methodology is still a topic of research. Some critical assumptions need to hold in order for this method to be valid. In this paper we analyse the assumption of "vignette equivalence" using data on health system responsiveness contained within the World Health Survey. We perform several tests to check the assumption of vignette equivalence. First, we use a test based on the global ordering of the vignettes. A minimal condition for the assumption of vignette equivalence to hold is that individual responses are consistent with the global ordering of vignettes. Secondly, using the hierarchical ordered probit model (HOPIT) model on the pool of countries, we undertake sensitivity analyses, stratifying countries according to the Inglehart-Welzel scale and the Human Development Index. The results of this analysis are robust, suggesting that the vignette equivalence assumption is not contradicted. Thirdly, we model the reporting behaviour of the respondents through a two-step regression procedure to evaluate whether the vignettes construct is perceived by respondents in different ways. Overall, across the analyses the results do not contradict the assumption of vignette equivalence and accordingly lend support to the use of the vignette methodology when analysing self-reported data and health system responsiveness. PMID:20349262

  11. MOLGENIS/connect: a system for semi-automatic integration of heterogeneous phenotype data with applications in biobanks

    PubMed Central

    Pang, Chao; van Enckevort, David; de Haan, Mark; Kelpin, Fleur; Jetten, Jonathan; Hendriksen, Dennis; de Boer, Tommy; Charbon, Bart; Winder, Erwin; van der Velde, K. Joeri; Doiron, Dany; Fortier, Isabel; Hillege, Hans

    2016-01-01

    Motivation: While the size and number of biobanks, patient registries and other data collections are increasing, biomedical researchers still often need to pool data for statistical power, a task that requires time-intensive retrospective integration. Results: To address this challenge, we developed MOLGENIS/connect, a semi-automatic system to find, match and pool data from different sources. The system shortlists relevant source attributes from thousands of candidates using ontology-based query expansion to overcome variations in terminology. Then it generates algorithms that transform source attributes to a common target DataSchema. These include unit conversion, categorical value matching and complex conversion patterns (e.g. calculation of BMI). In comparison to human-experts, MOLGENIS/connect was able to auto-generate 27% of the algorithms perfectly, with an additional 46% needing only minor editing, representing a reduction in the human effort and expertise needed to pool data. Availability and Implementation: Source code, binaries and documentation are available as open-source under LGPLv3 from http://github.com/molgenis/molgenis and www.molgenis.org/connect. Contact: m.a.swertz@rug.nl Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27153686

  12. Spatial heterogeneity of sources of branched tetraethers in shelf systems: The geochemistry of tetraethers in the Berau River delta (Kalimantan, Indonesia)

    NASA Astrophysics Data System (ADS)

    Sinninghe Damsté, Jaap S.

    2016-08-01

    The bulk organic matter composition (total organic carbon (TOC) content and δ13CTOC) and composition of isoprenoid and branched glycerol dialkyl glycerol tetraethers (GDGT) in surface sediments from 43 stations in the Berau River delta (east Kalimantan, Indonesia), including two coast-shelf transects and stations within the river mouth, were examined to reveal the spatial heterogeneity in these parameters in order to assess the impact of a tropical river loaded with suspended matter on the sedimentary organic matter in the shelf system. The high-resolution study showed that, despite the extensive transport of eroded soil material by the river to the sea, terrestrial organic matter and brGDGTs are only deposited on a relatively small part of the shelf. The concentrations of brGDGTs are highest (up to 120 μg g-1 TOC) in sediments deposited in and close to the mouth of the Berau River and their distribution indicates that they represent a mixture of soil-derived and river in-situ produced brGDGTs. Crenarchaeol concentrations reach 700 μg g-1 TOC in sediments deposited on the outer shelf due to Thaumarchaeotal production in shelf waters. This results in a strong gradient (0.93-0.03) in the BIT index, with high values in the river mouth and low values on the shelf. The decline in the BIT index is caused by both decreasing concentrations of the brGDGTs and increasing concentrations of crenarchaeol. The BIT index shows a highly significant but non-linear relationship with δ13CTOC. On the shelf, in the area not under the direct influence of the Berau River, cyclic brGDGTs become relatively dominant, most probably due to in-situ production in the alkaline pore waters of the surface sediments. The spatial heterogeneity of sources of brGDGTs on the Berau shelf complicates the use of brGDGTs as temperature proxies. Application of the global soil calibration to sedimentary mixtures of brGDGTs in the river-influenced area of the shelf results in a severe underestimation of

  13. Simulation of Flow and Transport of Septic-Derived Nitrate at Multiple Scales Within a Heterogeneous Alluvial Aquifer System

    NASA Astrophysics Data System (ADS)

    Morgan, D. S.; Hinkle, S. R.; Weick, R. J.

    2002-12-01

    Flow and transport simulation models were developed at two scales to assess the long-term effects of on-site waste disposal systems on groundwater quality in a shallow alluvial aquifer system near La Pine, Oregon. First, a sub-aquifer scale (6 km2 area, 30-m thickness) model was used to test concepts and estimate flow and transport parameters along a flowpath where detailed hydrogeologic and geochemical data were available from nested wells and a high-density array of direct-push samples. Then, an aquifer scale (640 km2 area, 37-m thickness) model was calibrated assuming steady flow with transient historical nitrate loading and observed nitrate concentration data from 1960 to 2000. Groundwater age-dates and observations of hydraulic head and flux to streams were used to constrain and calibrate the models. Boundary flux conditions for the aquifer scale model were extracted using telescoping mesh refinement techniques from a regional scale flow model (11,700 km2 area, 550-m thickness) developed in a previous investigation of the upper Deschutes basin (see Gannett and Lite, this session). The hydrogeologic framework for the models was developed using transitional probability geostatistics. Lithologic descriptions from 390 geologic logs were categorized into three hydrofacies: gravel and coarse sand, fine-to-medium sand, and silt-clay. The three-dimensional hydrofacies model (realization) was constructed using information on volumetric proportions, mean lengths, and juxtapositional tendencies. The upper surface of an extensive low-permeability layer was mapped from well logs and merged with the geostatistical realization to complete the hydrogeologic model. Geochemical and hydrogeologic data were collected at multiple scales to advance the understanding of NO3- sources and the physical and chemical processes affecting its transport and fate. Relations between NO3-, Cl-, and geochemical indicators of redox conditions, and N2 isotope and concentration data, indicate that

  14. A New Method for Computing Three-Dimensional Capture Fraction in Heterogeneous Regional Systems using the MODFLOW Adjoint Code

    NASA Astrophysics Data System (ADS)

    Clemo, T. M.; Ramarao, B.; Kelly, V. A.; Lavenue, M.

    2011-12-01

    Capture is a measure of the impact of groundwater pumping upon groundwater and surface water systems. The computation of capture through analytical or numerical methods has been the subject of articles in the literature for several decades (Bredehoeft et al., 1982). Most recently Leake et al. (2010) described a systematic way to produce capture maps in three-dimensional systems using a numerical perturbation approach in which capture from streams was computed using unit rate pumping at many locations within a MODFLOW model. The Leake et al. (2010) method advances the current state of computing capture. A limitation stems from the computational demand required by the perturbation approach wherein days or weeks of computational time might be required to obtain a robust measure of capture. In this paper, we present an efficient method to compute capture in three-dimensional systems based upon adjoint states. The efficiency of the adjoint method will enable uncertainty analysis to be conducted on capture calculations. The USGS and INTERA have collaborated to extend the MODFLOW Adjoint code (Clemo, 2007) to include stream-aquifer interaction and have applied it to one of the examples used in Leake et al. (2010), the San Pedro Basin MODFLOW model. With five layers and 140,800 grid blocks per layer, the San Pedro Basin model, provided an ideal example data set to compare the capture computed from the perturbation and the adjoint methods. The capture fraction map produced from the perturbation method for the San Pedro Basin model required significant computational time to compute and therefore the locations for the pumping wells were limited to 1530 locations in layer 4. The 1530 direct simulations of capture require approximately 76 CPU hours. Had capture been simulated in each grid block in each layer, as is done in the adjoint method, the CPU time would have been on the order of 4 years. The MODFLOW-Adjoint produced the capture fraction map of the San Pedro Basin model

  15. A HETEROGENEOUS CHEMICAL ORIGIN FOR THE {sup 16}O-ENRICHED AND {sup 16}O-DEPLETED RESERVOIRS OF THE EARLY SOLAR SYSTEM

    SciTech Connect

    Dominguez, Gerardo

    2010-04-10

    The oldest solids formed in the solar system, calcium-aluminum inclusions, are {sup 16}O-enriched compared to chondrules, asteroids, Earth, and Mars. Based on the preliminary measurements of the solar wind by Genesis, the Sun also appears to be {sup 16}O-enriched. This distribution of oxygen isotopes in the solar system cannot be reconciled via conventional mass-dependent isotopic fractionation processes and instead require the existence and/or production of distinct {sup 16}O-enriched and {sup 16}O-depleted reservoirs in the early solar system. The origin of these distinct reservoirs is unknown, although several mechanisms have been proposed to date including the following: (1) the injection of pure {sup 16}O by a supernova into the protoplanetary disk or parent molecular cloud, (2) self-shielding of CO in the parent molecular cloud or protoplanetary disk, (3) symmetry-dependent chemical fractionation processes in the protoplanetary disk, and (4) Galactic chemical evolution. While some of these proposals have been ruled out, the validity of others is still open. Here I propose that the {sup 16}O-enriched and {sup 16}O-depleted reservoirs present in the early solar system originated in the parent molecular cloud via the heterogeneous chemical processes that form H{sub 2}O, a significant oxygen reservoir, on the surface of interstellar (IS) dust grains in dense molecular clouds, the astrophysical setting where star formation is observed to occur. As a consequence, this model predicts that molecular cloud H{sub 2}O and possibly other IS solids inherited from the molecular cloud were depleted in {sup 16}O compared to the bulk gas-phase O present, thus providing distinct {sup 16}O reservoirs at the earliest stages of planetary formation.

  16. Heterogeneous Atmospheric Chemistry

    NASA Astrophysics Data System (ADS)

    Schryer, David R.

    In the past few years it has become increasingly clear that heterogeneous, or multiphase, processes play an important role in the atmosphere. Unfortunately the literature on the subject, although now fairly extensive, is still rather dispersed. Furthermore, much of the expertise regarding heterogeneous processes lies in fields not directly related to atmospheric science. Therefore, it seemed desirable to bring together for an exchange of ideas, information, and methodologies the various atmospheric scientists who are actively studying heterogeneous processes as well as other researchers studying similar processes in the context of other fields.

  17. Heterogeneity in the growth hormone pituitary gland system of rats and humans: Implications to microgravity based research

    NASA Technical Reports Server (NTRS)

    Hymer, W. C.; Grindeland, R.; Hayes, C.; Lanham, J. W.; Cleveland, C.; Todd, P.; Morrison, Dennis R.

    1988-01-01

    The cell separation techniques of velocity sedimentation, flow cytometry and continuous flow electrophoresis were used to obtain enriched populations of growth hormone (GH) cells. The goal was to isolate a GH cell subpopulation which releases GH molecules which are very high in biological activity, it was important to use a method which was effective in processing large numbers of cells over a short time span. The techniques based on sedimentation are limited by cell density overlaps and streaming. While flow cytometry is useful in the analytical mode for objectively establishing cell purity, the numbers of cells which can be processed in the sort mode are so small as to make this approach ineffective in terms of the long term goals. It was shown that continuous flow electrophoresis systems (CFES) can separate GH cells from other cell types on the basis of differences in surface charge. The bioreactive producers appear to be more electrophoretically mobile than the low producers. Current ground based CFES efforts are hampered by cell clumping in low ionic strength buffers and poor cell recoveries from the CFES device.

  18. Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface.

    PubMed

    Goujon, Florent; Malfreyt, Patrice; Simon, Jean-Marc; Boutin, Anne; Rousseau, Bernard; Fuchs, Alain H

    2004-12-22

    The Monte Carlo (MC) and molecular dynamics (MD) methodologies are now well established for computing equilibrium properties in homogeneous fluids. This is not yet the case for the direct simulation of two-phase systems, which exhibit nonuniformity of the density distribution across the interface. We have performed direct MC and MD simulations of the liquid-gas interface of n-pentane using a standard force-field model. We obtained density and pressure components profiles along the direction normal to the interface that can be very different, depending on the truncation and long range correction strategies. We discuss the influence on predicted properties of different potential truncation schemes implemented in both MC and MD simulations. We show that the MD and MC profiles can be made in agreement by using a Lennard-Jones potential truncated via a polynomial function that makes the first and second derivatives of the potential continuous at the cutoff distance. In this case however, the predicted thermodynamic properties (phase envelope, surface tension) deviate from experiments, because of the changes made in the potential. A further readjustment of the potential parameters is needed if one wants to use this method. We conclude that a straightforward use of bulk phase force fields in MD simulations may lead to some physical inconsistencies when computing interfacial properties. PMID:15606277

  19. Chromium isotopic systematics of the Sutter's Mill carbonaceous chondrite: Implications for isotopic heterogeneities of the early solar system

    NASA Astrophysics Data System (ADS)

    Yamakawa, Akane; Yin, Qing-Zhu

    2014-11-01

    Recent studies have shown that major meteorite groups possess their own characteristic 54Cr values, demonstrating the utility of Cr isotopes for identifying genetic relationships between the planetary materials in conjunction with other classical tools, such as oxygen isotopes. In this study, we performed Cr isotope analyses for whole rocks and chemically separated phases of the new CM2 chondrite, Sutter's Mill (SM 43 and 51). The two whole rocks of Sutter's Mill show essentially identical ɛ54Cr excesses (SM 43 = +0.95 ± 0.09ɛ, SM 51 = +0.88 ± 0.07ɛ), relative to the Earth. These values are the same within error with that of the CM2-type Murchison (+0.89 ± 0.08ɛ), suggesting that parent bodies of Sutter's Mill and Murchison were formed from the same precursor materials in the solar nebula. Large ɛ54Cr excess of up to 29.40ɛ is observed in the silicate phase of Sutter's Mill, while that of Murchison shows 15.74ɛ. Importantly, the leachate fractions of both Sutter's Mill and Murchison form a steep linear anticorrelation between ɛ54Cr and ɛ53Cr, cross-cutting the positive correlation previously observed in carbonaceous chondrites. The fact that L4 acid leachate fraction contains higher 54Cr excesses than that of L5 step designed to dissolve refractory minerals suggests that spinel is not a major 54Cr carrier. We also note that L5 contains 53Cr anomalies lower than the solar initial value, suggesting it carries a component of nucleosynthetic anomaly unrelated to the 53Mn decay. We have identified five endmember components of nucleosynthetic origin among the early solar system materials.

  20. Non-selective oxidation of humic acid in heterogeneous aqueous systems: a comparative investigation on the effect of clay minerals.

    PubMed

    Kavurmaci, Sibel Sen; Bekbolet, Miray

    2014-01-01

    Application of photocatalysis for degradation of natural organic matter (NOM) has received wide interest during the last decades. Besides NOM, model compounds more specifically humic acids (HAs) were also studied. As a continuation of the previous research, TiO2 photocatalytic degradation of HA was investigated in the presence of clay minerals, i.e., montmorillonite (Mt) and kaolinite (Kt). Degradation of HA was expressed by the pseudo-first-order kinetic modelling of dissolved organic carbon (DOC) and UV-VIS parameters (Colour436 and UV254). A slight rate enhancement was attained for Colour436 and UV254 in the presence of either Mt or Kt. The presence of clay particles did not significantly change the DOC degradation rate of HA. The effect of ionic strength (Ca2+ loading from 5 x 10(-4) M to 5 x 1(-3) M) was also assessed for the photocatalytic degradation of sole HA and HA in the presence of either Mt or Kt. Following photocatalytic treatment, molecular size distribution profiles of HA were presented. Besides the effective removal of higher molecular size fractions (100 and 30 kDa fractions), transformation to lower molecular size fractions (<3 kDa) was more pronounced for sole HA rather than HA in the presence of clay minerals. Scanning electron microscopic images with the energy dispersive X-ray analysis confirmed the diversities in surface morphologies of the binary and ternary systems composed of HA, TiO2 and Mt or Kt both prior to and following photocatalysis. This study demonstrated that photocatalysis could be applicable for DOC degradation in the presence of clay minerals in natural waters. PMID:25145193

  1. Syntheses, structures and physical characterization of two new three-dimensional mixed-valence hexadecavanadate derivatives

    NASA Astrophysics Data System (ADS)

    Dong, Baoxia; Gómez-García, Carlos J.; Peng, Jun; Benmansour, Samia; Kong, Yumei

    2007-02-01

    Two new hexadecavanadate derivatives, (bpy)[Zn(4,4'-bpy) 2] 2[H 4ClV 16O 38]·6H 2O 1 and (bpy)[Co(4,4'-bpy) 2] 2[H 4ClV 16O 38]·6H 2O 2 (bpy = 4,4'-bipyridine), were synthesized under the hydrothermal conditions and structurally characterized by IR, XPS and EPR spectroscopy, redox titration and single-crystal X-ray diffraction. The two compounds are isostructural and crystallize in the tetragonal non-centrosymmetric space group P-4 n2 (No. 118) with a = 17.124(2), b = 17.124(2), c = 14.724(3) Å, V = 4317.5(12) Å 3 and Z = 1 for the compound 1, and a = 17.038(2), b = 17.038(2), c = 14.754(3) Å, V = 4282.9(12) Å 3 and Z = 1 for the compound 2. Compounds 1 and 2 were constructed from 4-connected {H 4ClV 16O 38} clusters and 6-connected Zn(II) or Co(II) ions, extending in the three dimensions. Square channels with an opening of ca. 7.2 × 7.2 Å were formed through the twining double left-handed helical chains composed of M II octahedral complexes bridged by bpy molecules, which were filled by water and free bpy molecules. Magnetic property was also studied.

  2. Luminescence study of mixed valence Eu-doped nanocrystalline glass-ceramics

    NASA Astrophysics Data System (ADS)

    Bagga, Ruchika; Achanta, Venu Gopal; Goel, Ashutosh; Ferreira, José M. F.; Singh, Narinder Pal; Singh, Davinder Paul; Contini, Vittoria; Falconieri, Mauro; Sharma, Gopi

    2013-12-01

    Eu-doped nanocrystalline NaAlSiO4/NaY9Si6O26 glass-ceramics have been prepared by controlled crystallization of melt quenched bulk glasses. XRD, SEM and FTIR spectroscopy techniques were employed to characterize the crystallization process and the structural properties of the precursor glass and corresponding glass-ceramics. The formation of divalent europium (Eu2+) from Eu3+ ions during high temperature synthesis under ambient atmosphere was analyzed by photoluminescence spectroscopy and is discussed using the optical basicity model. The observed luminescence properties of Eu: NaY9Si6O26 are compared with that of Eu: β-PbF2 nanocrystals and their marked differences are discussed.

  3. A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride.

    PubMed

    Zhang, Shiyu; Fallah, Hengameh; Gardner, Evan J; Kundu, Subrata; Bertke, Jeffery A; Cundari, Thomas R; Warren, Timothy H

    2016-08-16

    Low-temperature reaction of the tris(pyrazolyl)borate copper(II) hydroxide [(iPr2) TpCu]2 (μ-OH)2 with triphenylsilane under a dinitrogen atmosphere gives the bridging dinitrogen complex [(iPr2) TpCu]2 (μ-1,2-N2 ) (3). X-ray crystallography reveals an only slightly activated N2 ligand (N-N: 1.111(6) Å) that bridges between two monovalent (iPr2) TpCu fragments. While DFT studies of mono- and dinuclear copper dinitrogen complexes suggest weak π-backbonding between the d(10) Cu(I) centers and the N2 ligand, they reveal a degree of cooperativity in the dinuclear Cu-N2 -Cu interaction. Addition of MeCN, CNAr(2,6-Me) , or O2 to 3 releases N2 with formation of (iPr2) TpCu(L) (L=NCMe, CNAr(2,6-Me2) ) or [(iPr2) TpCu]2 (μ-η(2) :η(2) -O2 ) (1). Addition of triphenylsilane to [(iPr2) TpCu]2 (μ-OH)2 in pentane allows isolation of a key intermediate [(iPr2) TpCu]2 (μ-H) (5). Although 5 thermally decays under N2 to give 3, it reduces unsaturated substrates, such as CO and HC≡CPh to HC(O)H and H2 C=CHPh, respectively. PMID:27409068

  4. Biomimetic [2Fe-2S] clusters with extensively delocalized mixed-valence iron centers.

    PubMed

    Yao, Shenglai; Meier, Florian; Lindenmaier, Nils; Rudolph, Robert; Blom, Burgert; Adelhardt, Mario; Sutter, Jörg; Mebs, Stefan; Haumann, Michael; Meyer, Karsten; Kaupp, Martin; Driess, Matthias

    2015-10-12

    A complete series of biomimetic [2Fe-2S] clusters, [(L(Dep) Fe)2 (μ-S)2 ] (3, L(Dep) =CH[CMeN(2,6-Et2 C6 H3 )]2 ), [(L(Dep) Fe)2 (μ-S)2 K] (4), [(L(Dep) Fe)2 (μ-S)2 ][Bu4 N] (5, Bu=n-butyl), and [(L(Dep) Fe)2 (μ-S)2 K2 ] (6), could be synthesized and characterized. The all-ferric [2Fe-2S] cluster 3 is readily accessible through the reaction of [(L(Dep) Fe)2 (μ-H)2 ] (2) with elemental sulfur. The chemical reduction of 3 with one molar equivalent of elemental potassium affords the contact ion pair K(+) [2Fe-2S](-) (4) as a one-dimensional coordination polymer, which in turn reacts with [Bu4 N]Cl to afford the separate ion pair [Bu4 N](+) [2Fe-2S](-) (5). Further reduction of 4 with potassium furnishes the super-reduced all-ferrous [2Fe-2S] cluster 6. Remarkably, complexes 4 and 5 are [2Fe-2S] clusters with extensively delocalized Fe(2+) Fe(3+) pairs as evidenced by (57) Fe Mössbauer, X-ray absorption and emission spectroscopy (XAS, XES) and in accordance with DFT calculations. PMID:26381441

  5. One but Not the Same: Evaluative Conditioning with Mixed-Valence USs

    ERIC Educational Resources Information Center

    Glaser, Tina; Walther, Eva

    2012-01-01

    In evaluative conditioning (EC), the pairing of a positively or negatively valenced stimulus (US) with another neutral stimulus (CS) leads to a corresponding change in liking of the CS. EC research so far has concentrated on using unambiguously positive or negative USs. However, attitude objects often possess multiple features that can be positive…

  6. MVPACK: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.

    PubMed

    Borrás-Almenar, J J; Cardona-Serra, S; Clemente-Juan, J M; Coronado, E; Palii, A V; Tsukerblat, B S

    2010-04-30

    We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program. PMID:20044799

  7. Teaching Heterogeneous Classes.

    ERIC Educational Resources Information Center

    Millrood, Radislav

    2002-01-01

    Discusses an approach to teaching heterogeneous English-as-a-Second/Foreign-Language classes. Draws on classroom research data to describe the features of a success-building lesson context. (Author/VWL)

  8. Heterogeneous atmospheric chemistry

    NASA Technical Reports Server (NTRS)

    Schryer, D. R.

    1982-01-01

    The present conference on heterogeneous atmospheric chemistry considers such topics concerning clusters, particles and microparticles as common problems in nucleation and growth, chemical kinetics, and catalysis, chemical reactions with aerosols, electron beam studies of natural and anthropogenic microparticles, and structural studies employing molecular beam techniques, as well as such gas-solid interaction topics as photoassisted reactions, catalyzed photolysis, and heterogeneous catalysis. Also discussed are sulfur dioxide absorption, oxidation, and oxidation inhibition in falling drops, sulfur dioxide/water equilibria, the evidence for heterogeneous catalysis in the atmosphere, the importance of heterogeneous processes to tropospheric chemistry, soot-catalyzed atmospheric reactions, and the concentrations and mechanisms of formation of sulfate in the atmospheric boundary layer.

  9. Angiotensin II receptor heterogeneity

    SciTech Connect

    Herblin, W.F.; Chiu, A.T.; McCall, D.E.; Ardecky, R.J.; Carini, D.J.; Duncia, J.V.; Pease, L.J.; Wong, P.C.; Wexler, R.R.; Johnson, A.L. )

    1991-04-01

    The possibility of receptor heterogeneity in the angiotensin II (AII) system has been suggested previously, based on differences in Kd values or sensitivity to thiol reagents. One of the authors earliest indications was the frequent observation of incomplete inhibition of the binding of AII to adrenal cortical membranes. Autoradiographic studies demonstrated that all of the labeling of the rat adrenal was blocked by unlabeled AII or saralasin, but not by DuP 753. The predominant receptor in the rat adrenal cortex (80%) is sensitive to dithiothreitol (DTT) and DuP 753, and is designated AII-1. The residual sites in the adrenal cortex and almost all of the sites in the rat adrenal medulla are insensitive to both DTT and DuP 753, but were blocked by EXP655. These sites have been confirmed by ligand binding studies and are designated AII-2. The rabbit adrenal cortex is unique in yielding a nonuniform distribution of AII-2 sites around the outer layer of glomerulosa cells. In the rabbit kidney, the sites on the glomeruli are AII-1, but the sites on the kidney capsule are AII-2. Angiotensin III appears to have a higher affinity for AII-2 sites since it inhibits the binding to the rabbit kidney capsule but not the glomeruli. Elucidation of the distribution and function of these diverse sites should permit the development of more selective and specific therapeutic strategies.

  10. Heterogeneous recording media

    NASA Astrophysics Data System (ADS)

    Sukhanov, Vitaly I.

    1991-02-01

    The paper summarizes the results of investigations performed to obtain deep 3-D holograms with 102 i0 mkm physical thickness allowing the postexposure amplification and the a posteriori changing of the grating parameters. This aim has been achieved by developing heterogeneous systems on the basis of porous glass with light-sensitive compositions introduced into it. 1. INTRODUCTION. LIGHT-SENSITIVE MEDIA FOR 3-D HOLOGRAMS RECORDING. The 3-D holograms have many useful properties: very high diffraction efficiency angular and spectral selectivity but low level of noise. It shoud be noted that in this case deep 3-D holograms are dealt with whose physical thickness is as high as 102 -i mkm. Such hologram recording is usually done using homogeneous light-sensitive media for example dyed acid-halide and electrooptical crystals photochrome glass photostructurized polimer compositions and so on. The nature of photophisical and photochemical processes responsible for the light sensitivity of these materials exclude the possibility of post-exposure treatment. This does not allow to enhance the recorded holograms and considerably hampers their fixing or makes it practically impossible. The object of our work is to create the media which are quite suitable for two-stage processes of the deep hologram formation with post-exposure processing. Such material must satisfy the following requirements: a)they must have high permeability for the developing substances in order to make the development duration suitable for practical applications b)they must be shrinkproof to prevent deformation of the

  11. HIGH RESOLUTION DEFINITION OF SUBSURFACE HETEROGENEITY FOR UNDERSTANDING THE BIODYNAMICS OF NATURAL FIELD SYSTEMS: ADVANCING THE ABILITY FOR SCALING TO FIELD CONDITIONS

    EPA Science Inventory

    This research is an integrated physical (geophysical and hydrologic) and microbial study using innovative geophysical imaging and microbial characterization methods to identify key scales of physical heterogeneities that affect the biodynamics of natural subsurface environments. ...

  12. FINAL REPORT. HIGH RESOLUTION DEFINITION OF SUBSURFACE HETEROGENEITY FOR UNDERSTANDING THE BIODYNAMICS OF NATURAL FIELD SYSTEMS: ADVANCING THE ABILITY FOR SCALING TO FIELD CONDITIONS

    EPA Science Inventory

    This research is an integrated project which uses physical (geophysical and hydrologic) and innovative geophysical imaging and microbial characterization methods to identify key scales of physical heterogeneities that affect bioremediation. In this effort, data from controlled la...

  13. Anxiety and affective disorder comorbidity related to serotonin and other neurotransmitter systems: obsessive–compulsive disorder as an example of overlapping clinical and genetic heterogeneity

    PubMed Central

    Murphy, Dennis L.; Moya, Pablo R.; Fox, Meredith A.; Rubenstein, Liza M.; Wendland, Jens R.; Timpano, Kiara R.

    2013-01-01

    Individuals with obsessive–compulsive disorder (OCD) have also been shown to have comorbid lifetime diagnoses of major depressive disorder (MDD; rates greater than 70%), bipolar disorder (rates greater than 10%) and other anxiety disorders (e.g. panic disorder, post-traumatic stress disorder (PTSD)). In addition, overlap exists in some common genetic variants (e.g. the serotonin transporter gene (SLC6A4), the brain-derived neurotrophic factor (BDNF) gene), and rare variants in genes/chromosomal abnormalities (e.g. the 22q11 microdeletion syndrome) found across the affective/anxiety disorder spectrums. OCD has been proposed as a possible independent entity for DSM-5, but by others thought best retained as an anxiety disorder subtype (its current designation in DSM-IV), and yet by others considered best in the affective disorder spectrum. This review focuses on OCD, a well-studied but still puzzling heterogeneous disorder, regarding alterations in serotonergic, dopaminergic and glutamatergic neurotransmission in addition to other systems involved, and how related genes may be involved in the comorbidity of anxiety and affective disorders. OCD resembles disorders such as depression, in which gene × gene interactions, gene × environment interactions and stress elements coalesce to yield OC symptoms and, in some individuals, full-blown OCD with multiple comorbid disorders. PMID:23440468

  14. Efficient nanobiocatalytic systems of nuclease P1 immobilized on PEG-NH2 modified graphene oxide: effects of interface property heterogeneity.

    PubMed

    Zhuang, Wei; He, Linjiao; Zhu, Jiahua; Zheng, Jianwei; Liu, Xiaojing; Dong, Yihui; Wu, Jinglan; Zhou, Jingwei; Chen, Yong; Ying, Hanjie

    2016-09-01

    The use of graphene oxide (GO) nanosheets for functional enzyme support has attracted intensive interest owing to their unique planar structure and intriguing physical and chemical properties. However, the detailed effects of the interface properties of GO and its functionalized derivatives on active biomolecules are not well understood. We immobilize nuclease P1, a common industrial nucleic acid production enzyme, on pristine and amino poly(ethylene glycol) (PEG-NH2) modified GO nanosheets with interface property heterogeneity using two approaches, physical adsorption and chemical crosslinking. It is demonstrated that nuclease P1 could be stable immobilized on the surface of pristine GO by physical adsorption and on the edge of modified GO nanosheets by chemical crosslinking. The resultant loading capacity of nuclease P1 on pristine GO is as high as 6.45mg/mg as a consequence of strong electrostatic and hydrophobic interactions between the enzyme and carrier. However, it is determined that the acid resistance, thermal stability, reusability and degradation efficiency of the immobilized enzyme on PEG-NH2-modified GO are obviously improved compared to those of the enzyme immobilized on pristine GO. The enhanced catalytic behavior demonstrates that GO and its derivatives have great potential in efficient biocatalytic systems. PMID:27295495

  15. Heterogeneous oxidation of Fe(II) on iron oxides in aqueous systems: Identification and controls of Fe(III) product formation

    NASA Astrophysics Data System (ADS)

    Larese-Casanova, Philip; Kappler, Andreas; Haderlein, Stefan B.

    2012-08-01

    The aqueous Fe(II)-oxide Fe(III) system is a reactant for many classes of redox sensitive compounds via an interfacial Fe(II) sorption and electron transfer process. The poorly soluble Fe(III) products formed as a result of contaminant reduction and Fe(II) oxidation on iron oxides may be capable of modifying iron oxide surfaces and affecting subsequent reduction rates of contaminants such as halogenated ethenes or nitroaromatic compounds. The scope of this study was to identify the secondary Fe(III) mineral phases formed after Fe(II) oxidation on common iron oxides during heterogeneous contaminant reduction by directly targeting the secondary minerals using Mössbauer-active isotopes. Fe(III) mineral characterization was performed using 57Fe-Mössbauer spectroscopy, μ-X-ray diffraction, and electron microscopy after oxidation of dissolved 57Fe(II) using nitrobenzenes as a model oxidant in pH-buffered suspensions of 56hematite, 56goethite, 56magnetite, and 56maghemite. Mössbauer spectra confirmed sorbed 57Fe(II) becomes oxidized by the parent 56Fe(III)-oxide sorbent and assimilated as the sorbent oxide prior to any nitrobenzene reduction, consistent with several reports in the literature. In addition to oxide sorbent growth, Fe(II) sorption and oxidation by nitrobenzene result also in the formation of secondary Fe(III) minerals. Goethite formed on three hematite morphologies (rhombohedra, needles, and hexagonal platelets), and acicular needle shapes typical of goethite appeared on the micron-sized hexagonal platelets, at times aligned in 60° orientations on (0 0 1) faces. The proportion of goethite formation on the three hematites was linked to number of surface sites. Only goethite was observed to form on a goethite sorbent. In contrast, lepidocrocite was observed to form on magnetite and maghemite sorbents (consistent with homogeneous Fe(II) oxidation by O2) and assumed spherulite morphologies. All secondary Fe(III) phases were confirmed within

  16. Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

    SciTech Connect

    Liu, Ping; Zhao, Jing; Liu, Jinxiang; Zhang, Meng; Bu, Yuxiang

    2014-01-28

    In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying π{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO{sub 2}{sup −} oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup −} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup −} through formation of O⋯H–O H–bond(s), but also on the C atom, through formation of a C⋯H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup −} anion in the first hydration shell is about 4∼7. No dimer-core (C{sub 2}O{sub 4}{sup −}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics

  17. A heterogeneous graph-based recommendation simulator

    SciTech Connect

    Yeonchan, Ahn; Sungchan, Park; Lee, Matt Sangkeun; Sang-goo, Lee

    2013-01-01

    Heterogeneous graph-based recommendation frameworks have flexibility in that they can incorporate various recommendation algorithms and various kinds of information to produce better results. In this demonstration, we present a heterogeneous graph-based recommendation simulator which enables participants to experience the flexibility of a heterogeneous graph-based recommendation method. With our system, participants can simulate various recommendation semantics by expressing the semantics via meaningful paths like User Movie User Movie. The simulator then returns the recommendation results on the fly based on the user-customized semantics using a fast Monte Carlo algorithm.

  18. Ground penetrating radar evaluation of the internal structure of fluvial tufa deposits (Dévanos-Añavieja system, NE Spain): an approach to different scales of heterogeneity

    NASA Astrophysics Data System (ADS)

    Anchuela, Ó. Pueyo; Luzón, A.; Pérez, A.; Muñoz, A.; Mayayo, M. J.; Garbi, H. Gil

    2016-04-01

    The Quaternary Añavieja-Dévanos tufa system is located in the northern sector of the Iberia Chain. It has been previously tackled by means sedimentological studies focused on the available outcrops and some boreholes. They have permitted the proposal of a sedimentary scenario that fits with a pool-barrage fluvial tufa model. However a better knowledge of the characteristics and internal distribution of the usually non-outcropping pool deposits as well as of its relationship with barrage deposits has not been evaluated in detail yet. Palaeoenvironmental studies on tufas are usually biased because tufas are commonly delicate facies exposed to intense erosion during water level fall stages; for this reason outcrops are usually scarce and very often coincide with the most cemented barrage deposits. In order to analyse the internal characteristics of the tufa deposits under study, but also the lateral correlation among different facies, Ground Penetrating Radar (GPR) has been employed both for the evaluation of its applicability in such kind of environments and to improve, if possible, the sedimentary model using geophysical data in sectors without outcrops. A GPR survey including different antennas ranging from 50 to 500 MHz along different sectors and its comparison with natural outcrops has been carried out. GPR results have permitted to deduce clear differences between pool and barrage deposits and to recognise its internal structure and geometrical relationships. The survey also permitted an approach to different scales of heterogeneities in the radarfacies evaluation by using distinct antennas and therefore, reaching different resolutions and penetrations. The resulting integration from different antennas allows three different attenuant and eight reflective radarfacies to be defined permitting a better approach to the real extension of the pool areas. These results have permitted to decipher the horizontal and vertical facies changes and the identification of a

  19. Heterogeneous carbonaceous matter in sedimentary rock lithocomponents causes significant trichloroethylene (TCE) sorption in a low organic carbon content aquifer/aquitard system.

    PubMed

    Choung, Sungwook; Zimmerman, Lisa R; Allen-King, Richelle M; Ligouis, Bertrand; Feenstra, Stanley

    2014-10-15

    This study evaluated the effects of heterogeneous thermally altered carbonaceous matter (CM) on trichloroethylene (TCE) sorption for a low fraction organic carbon content (foc) alluvial sedimentary aquifer and aquitard system (foc=0.046-0.105%). The equilibrium TCE sorption isotherms were highly nonlinear with Freundlich exponents of 0.46-0.58. Kerogen+black carbon was the dominant CM fraction extracted from the sediments and accounted for >60% and 99% of the total in the sands and silt, respectively. Organic petrological examination determined that the kerogen included abundant amorphous organic matter (bituminite), likely of marine origin. The dark calcareous siltstone exhibited the greatest TCE sorption among aquifer lithocomponents and accounted for most sorption in the aquifer. The results suggest that the source of the thermally altered CM, which causes nonlinear sorption, was derived from parent Paleozoic marine carbonate rocks that outcrop throughout much of New York State. A synthetic aquifer-aquitard unit system (10% aquitard) was used to illustrate the effect of the observed nonlinear sorption on mass storage potential at equilibrium. The calculation showed that >80% of TCE mass contained in the aquifer was sorbed on the aquifer sediment at aqueous concentration <1000 μgL(-1). These results show that sorption is likely a significant contributor to the persistence of a TCE groundwater plume in the aquifer studied. It is implied that sorption may similarly contribute to TCE persistence in other glacial alluvial aquifers with similar geologic characteristics, i.e., comprised of sedimentary rock lithocomponents that contain thermally altered CM. PMID:25168960

  20. The vls antigenic variation systems of Lyme disease Borrelia: eluding host immunity through both random, segmental gene conversion and framework heterogeneity

    PubMed Central

    Norris, Steven J.

    2015-01-01

    Summary Spirochetes that cause Lyme borreliosis (also called Lyme disease) possess the vls locus, encoding an elaborate antigenic variation system. This locus contains the expression site vlsE as well as a contiguous array of vls silent cassettes, which contain variations of the central cassette region of vlsE. The locus is present on one of the many linear plasmids in the organism, e.g. plasmid lp28-1 in the strain B. burgdorferi B31. Changes in the sequence of vlsE occur continuously during mammalian infection and consist of random, segmental, unidirectional recombination events between the silent cassettes and the cassette region of vlsE. These gene conversion events do not occur during in vitro culture or the tick portion of the infection cycle of Borrelia burgdorferi or the other related Borrelia species that cause Lyme disease. The mechanism of recombination is largely unknown, but requires the RuvAB Holliday junction branch migrase. Other features of the vls locus also appear to be required, including cis locations of vlsE and the silent cassettes and high G+C content and GC skew. The vls system is required for long-term survival of Lyme Borrelia in infected mammals and represents an important mechanism of immune evasion. In addition to sequence variation, immune selection also results in significant heterogeneity in the sequence of the surface lipoprotein VlsE. Despite antigenic variation, VlsE generates a robust antibody response, and both full length VlsE and the C6 peptide (corresponding to invariant region 6) are widely used in immunodiagnostic tests for Lyme disease. PMID:26104445

  1. Ground penetrating radar evaluation of the internal structure of fluvial tufa deposits (Dévanos-Añavieja system, NE Spain): an approach to different scales of heterogeneity

    NASA Astrophysics Data System (ADS)

    Pueyo Anchuela, Ó.; Luzón, A.; Pérez, A.; Muñoz, A.; Mayayo, M. J.; Gil Garbi, H.

    2016-07-01

    The Quaternary Añavieja-Dévanos tufa system is located in the northern sector of the Iberian Chain. It has been previously tackled by means sedimentological studies focused on the available outcrops and some boreholes. They have permitted the proposal of a sedimentary scenario that fits with a pool-barrage fluvial tufa model. However a better knowledge of the characteristics and internal distribution of the usually non-outcropping pool deposits as well as of its relationship with barrage deposits has not been evaluated in detail yet. Palaeoenvironmental studies on tufas are usually biased because tufas are commonly delicate facies exposed to intense erosion during water level fall stages; for this reason outcrops are usually scarce and very often coincide with the most cemented barrage deposits. In order to analyse the internal characteristics of the tufa deposits under study, but also the lateral correlation among different facies, ground penetrating radar (GPR) has been employed both for the evaluation of its applicability in such kind of environments and to improve, if possible, the sedimentary model using geophysical data in sectors without outcrops. A GPR survey including different antennas ranging from 50 to 500 MHz along different sectors and its comparison with natural outcrops has been carried out. GPR results have permitted to deduce clear differences between pool and barrage deposits and to recognise its internal structure and geometrical relationships. The survey also permitted an approach to different scales of heterogeneities in the radarfacies evaluation by using distinct antennas and therefore, reaching different resolutions and penetrations. The resulting integration from different antennas allows three different attenuant and eight reflective radarfacies to be defined permitting a better approach to the real extension of the pool areas. These results have permitted to decipher the horizontal and vertical facies changes and the identification of

  2. Wetting of a chemically heterogeneous surface

    SciTech Connect

    Frink, L.J.; Salinger, A.G.

    1999-03-01

    Theories for inhomogeneous fluids have focused in recent years on wetting, capillary condensation, and solvation forces for model systems where the surface(s) is(are) smooth homogeneous parallel plates, cylinders, or spherical drops. Unfortunately natural systems are more likely to be heterogeneous both in surface shape and surface chemistry. In this paper we discuss the consequences of chemical heterogeneity on wetting. Specifically, a two-dimensional (2D) implementation of a nonlocal density-functional theory is solved for a striped surface model. Both the strength and range of the heterogeneity are varied. Contact angles are calculated, and phase transitions (both the wetting transition and a local layering transition) are located. The wetting properties of the surface are shown to be strongly dependent on the nature of the surface heterogeneity. In addition highly ordered nanoscopic phases are found, and the operational limits for formation of ordered or crystalline phases of nanoscopic extent are discussed. {copyright} {ital 1999 American Institute of Physics.}

  3. Heterogeneous distribution of 26Al at the birth of the Solar System: Evidence from corundum-bearing refractory inclusions in carbonaceous chondrites

    NASA Astrophysics Data System (ADS)

    Makide, Kentaro; Nagashima, Kazuhide; Krot, Alexander N.; Huss, Gary R.; Hutcheon, Ian D.; Hellebrand, Eric; Petaev, Michail I.

    2013-06-01

    We report on the mineralogy, petrology, and in situ oxygen- and magnesium-isotope measurements using secondary ion mass spectrometry of 10 corundum-bearing calcium-aluminum-rich inclusions (CAIs) from the Adelaide (ungrouped), Murray and Murchison (CM) carbonaceous chondrites. We also measured in situ oxygen-isotope compositions of several isolated corundum grains in the matrices of Murray and Murchison. Most of the corundum-bearing objects studied are uniformly 16O-rich [Δ17O values range from -17‰ to -28‰ (2σ = ±2.5‰) (Δ17Oavr = -23 ± 5‰)], suggesting that they formed in a 16O-rich gas of approximately solar composition and largely avoided subsequent thermal processing in an 16O-poor gaseous reservoir. There is a large spread of the initial 26Al/27Al ratio [(26Al/27Al)0] in the corundum-bearing CAIs. Two Adelaide CAIs show no resolvable excess of radiogenic 26Mg (δ26Mg∗): the inferred (26Al/27Al)0 are (0.6 ± 2.0) × 10-6 and (-0.9 ± 1.2) × 10-6, respectively. Slopes of the model 26Al-26Mg isochrons in five CAIs from Murray and Murchison are (4.4 ± 0.2) × 10-5, (3.3 ± 0.3) × 10-5, (4.1 ± 0.3) × 10-5, (3.9 ± 0.4) × 10-5, and (4.0 ± 2.0) × 10-6, respectively. These values are lower than the canonical (26Al/27Al)0 ratio of (5.23 ± 0.13) × 10-5 inferred from the whole-rock magnesium-isotope measurements of the CV CAIs, but similar to the (26Al/27Al)0 ratio of (4.1 ± 0.2) × 10-5 in the corundum-bearing CAI F5 from Murray. Five other previously studied corundum-bearing CAIs from Acfer 094 (ungrouped) and CM carbonaceous chondrites showed no resolvable δ26Mg∗. We conclude that the cor