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Sample records for metallic target theory

  1. Targeting the Teaching of Theory.

    ERIC Educational Resources Information Center

    Walton, Charles W.

    1981-01-01

    Suggests that six target areas in the teaching of theory and musicianship need more attention and emphasis: listening, analysis, music reading, creativity, music writing, and keyboard harmony. Discusses content and sequence in music theory and presents two sample applications. (SJL)

  2. Electron impinging on metallic thin film targets

    NASA Astrophysics Data System (ADS)

    Rouabah, Z.; Bouarissa, N.; Champion, C.

    2010-03-01

    Based on the Vicanek and Urbassek theory [M. Vicanek, H.M. Urbassek, Phys. Rev. B 44 (1991) 7234] combined to a home-made Monte Carlo simulation, the present work deals with backscattering coefficients, mean penetration depths and stopping profiles for 1-4 keV electrons normally incident impinging on Al and Cu thin film targets. The cross-sections used to describe the electron transport are calculated via the appropriate analytical expression given by Jablonski [A. Jablonski, Phys. Rev. B 58 (1998) 16470] whose new improved version has been recently given [Z. Rouabah, N. Bouarissa, C. Champion, N. Bouaouadja, Appl. Surf. Sci. 255 (2009) 6217]. The behavior of the backscattering coefficient, mean penetration depth and stopping profiles versus the metallic film thickness at the nanometric scale and beyond is here analyzed and discussed.

  3. A generalized target theory and its applications

    PubMed Central

    Zhao, Lei; Mi, Dong; Hu, Bei; Sun, Yeqing

    2015-01-01

    Different radiobiological models have been proposed to estimate the cell-killing effects, which are very important in radiotherapy and radiation risk assessment. However, most applied models have their own scopes of application. In this work, by generalizing the relationship between “hit” and “survival” in traditional target theory with Yager negation operator in Fuzzy mathematics, we propose a generalized target model of radiation-induced cell inactivation that takes into account both cellular repair effects and indirect effects of radiation. The simulation results of the model and the rethinking of “the number of targets in a cell” and “the number of hits per target” suggest that it is only necessary to investigate the generalized single-hit single-target (GSHST) in the present theoretical frame. Analysis shows that the GSHST model can be reduced to the linear quadratic model and multitarget model in the low-dose and high-dose regions, respectively. The fitting results show that the GSHST model agrees well with the usual experimental observations. In addition, the present model can be used to effectively predict cellular repair capacity, radiosensitivity, target size, especially the biologically effective dose for the treatment planning in clinical applications. PMID:26411887

  4. Fuel cells and the theory of metals.

    NASA Technical Reports Server (NTRS)

    Bocciarelli, C. V.

    1972-01-01

    Metal theory is used to study the role of metal catalysts in electrocatalysis, with particular reference to alkaline hydrogen-oxygen fuel cells. Use is made of a simple model, analogous to that used to interpret field emission in vacuum. Theoretical values for all the quantities in the Tafel equation are obtained in terms of bulk properties of the metal catalysts (such as free electron densities and Fermi level). The reasons why some processes are reversible (H-electrodes) and some irreversible (O-electrodes) are identified. Selection rules for desirable properties of catalytic materials are established.

  5. Theory of spin relaxation at metallic interfaces

    NASA Astrophysics Data System (ADS)

    Belashchenko, K. D.; Kovalev, Alexey A.; van Schilfgaarde, Mark

    Spin-flip scattering at metallic interfaces affects transport phenomena in nanostructures, such as magnetoresistance, spin injection, spin pumping, and spin torques. It has been characterized for many material combinations by an empirical parameter δ, which is obtained by matching magnetoresistance data for multilayers to the Valet-Fert model [J. Bass and W. P. Pratt, J. Phys.: Condens. Matter 19, 183201 (2007)]. However, the relation of the parameter δ to the scattering properties of the interface remains unclear. Here we establish this relation using the scattering theory approach and confirm it using a generalization of the magnetoelectronic circuit theory, which includes interfacial spin relaxation. The results of first-principles calculations of spin-flip scattering at the Cu/Pd and Cu/Pt interfaces are found to be in reasonable agreement with experimental data. Supported by NSF Grant DMR-1308751.

  6. Dynamo theory and liquid metal MHD experiments

    NASA Astrophysics Data System (ADS)

    Lielausis, O.

    1994-06-01

    High values of magnetic Reynolds number Rm are characteristic not only to astrophysics, but also to other interesting objects, including liquid metal (LM) flows. LM experiments have been performed illustrating important predictions of the dynamo theory, for example, about the existence and features of the alpha effect. Consideration of so called 'laminar' dynamos provides a theoretical base for direct experimental realization and examination of the dynamo process. First step results, gathered a subcritical conditions, confirm the statement that self-excitation in LM experiments can be achieved practically today. In such devices as LM (sodium) cooled fast breeders Rm can reach values of up to 50 and specific MHD phenomena have been observed in operating fast reactors. Cautions against crisis like processes have been expressed. It is important for the dynamo theory to understand what kind of perturbed motion is able to coexist with the generated magnetic field. Fundamentally new ideas here are issuing from the theory of 2D MHD turbulence. LM MHD served for the first direct proves, confirming, that the predicted surprising features of 2D turbulence can be observed in reality. It is worth incorporating these already not new ideas in the dynamo theory. In such a way a field for new solutions could be established.

  7. Weak crystallization theory of metallic alloys

    NASA Astrophysics Data System (ADS)

    Martin, Ivar; Gopalakrishnan, Sarang; Demler, Eugene A.

    2016-06-01

    Crystallization is one of the most familiar, but hardest to analyze, phase transitions. The principal reason is that crystallization typically occurs via a strongly first-order phase transition, and thus rigorous treatment would require comparing energies of an infinite number of possible crystalline states with the energy of liquid. A great simplification occurs when crystallization transition happens to be weakly first order. In this case, weak crystallization theory, based on unbiased Ginzburg-Landau expansion, can be applied. Even beyond its strict range of validity, it has been a useful qualitative tool for understanding crystallization. In its standard form, however, weak crystallization theory cannot explain the existence of a majority of observed crystalline and quasicrystalline states. Here we extend the weak crystallization theory to the case of metallic alloys. We identify a singular effect of itinerant electrons on the form of weak crystallization free energy. It is geometric in nature, generating strong dependence of free energy on the angles between ordering wave vectors of ionic density. That leads to stabilization of fcc, rhombohedral, and icosahedral quasicrystalline (iQC) phases, which are absent in the generic theory with only local interactions. As an application, we find the condition for stability of iQC that is consistent with the Hume-Rothery rules known empirically for the majority of stable iQC; namely, the length of the primary Bragg-peak wave vector is approximately equal to the diameter of the Fermi sphere.

  8. Generalized pseudopotential theory of d-band metals

    SciTech Connect

    Moriarty, J.A.

    1983-01-01

    The generalized pseudopotential theory (GPT) of metals is reviewed with emphasis on recent developments. This theory, which attempts to rigorously extend to d-band metals the spirit of conventional simple-metal pseudopotential perturbation theory, has now been optimized and fully integrated with the Kohn-Sham local-density-functional formalism, allowing for systematic first-principles calculations. Recent work on the problems of cohesion, lattice dynamics, structural phase stability, pressure- and temperature-induced phase transitions, and melting is discussed.

  9. Theory of Magnetotransport Anomalies in Alkali Metals

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaodong

    The galvanomagnetic properties of alkali metals, especially those of potassium, are studied taking into account the existence of an incommensurate change-density wave (CDW) structure. Occurrence of the CDW broken symmetry truncates the Fermi surface with a large number of energy gaps. Furthermore, any macroscopic crystal is likely divided into CDW (')Q-domains. An orientational (')Q-texture leads to a preferred direction in the crystal. For such an exotic system the effective magnetoresistivity tensor is anomalous and is derived for various magnetic fields. The residual (zero-field) resistance is also anisotropic. For fields 0.5 - 3T, Hall coefficients are found to be anisotropic, and a longitudinal-transverse mixing effect is discovered. The diagonal elements of the magnetoresistivity tensor are found to have a linear magnetoresistance. When the field is increased above 4T sharp open-orbit magnetoresistance spectrum develops. From the theoretical magnetoresistivity tensor, the induced-torque amplitude and phase patterns for potassium spheres are calculated. The theory quantitatively explains all of the induced-torque anomalies found experimentally in the last fourteen years. An interacting electron system, which is free of the CDW instabilities, is also studied by considering its spin response to a weak sinusoidal magnetic field. The many-body correction G(,-)((')q,(omega)) caused by exchange and correlation is introduced to describe the correct wave -vector- and frequency-dependent spin susceptibility. The exact behavior of G(,-)((')q,(omega)) in the large-q limit is shown to be related to the pair distribution function g((')r) at r = 0. G(,-)((')q,(omega)) (--->) 4g(0)-1 /3, as q (--->) (INFIN).At metallic densities this value is negative, opposite in sign to the limit at small wave vectors. Thus the spin susceptibility for large wave vectors is suppressed, rather than enhanced, by many-body effects.

  10. A new method of making 164Dy metal plate targets

    NASA Astrophysics Data System (ADS)

    Sugai, Isao; Kato, Hajime

    1986-04-01

    164Dy metal plate targets of high purity for measurements of the electron neutrino mass were made successfully. The starting material 164DyF 3 was reduced to metal by the Ca reduction method with rf induction heating. The reduced metal was pressed with a hot-press device in argon gas atmosphere and rolled into plates of 35 mm × 10 mm in area by a new method of packing. The thicknesses were in the range from 150 to 230 mg/cm 2. The present method was also found suitable to make thin Dy targets of the order of 1 mg/cm 2 in thickness

  11. Metallic and nonmetallic coatings for ICF targets

    SciTech Connect

    Hendricks, C.D.; Crane, J.K.; Hsieh, E.J.; Meyer, S.F.

    1981-04-17

    Some fusion targets designed to be driven by 0.35 to 1 ..mu..m laser light are glass spheres coated with layers of various materials such as hydrocarbons, fluorocarbons, beryllium, copper, gold, platinum, etc. The glass shell, which is filled with gas, liquid or solid deuterium-tritium fuel, must have remarkably good surface and wall thickness uniformity. Methods for depositing the various materials will be discussed. They include plasma polymerization, electro-deposition, sputtering and evaporation. Many of the difficulties encountered in the coating processes are the result of coating on free spheres with very small radii - 35 to 500 micrometers. Several means of overcoming the problems will be described and experimental results presented.

  12. Fabrication of microcoined metal foil Rayleigh-Taylor targets

    NASA Astrophysics Data System (ADS)

    Randall, Greg; Vecchio, James; Fitzsimmons, Paul; Knipping, Jack; Wall, Don; Vu, Matthew; Giraldez, Emilio; Remington, Tane; Blue, Brent; Farrell, Michael; Nikroo, Abbas

    2013-03-01

    Rippled metal foils are currently sought for high strain rate material strength studies. For example, the growth of these ripples by the Rayleigh-Taylor instability after a laser-induced ramped compression yields strength behavior at extremely high strain rate. Because metals of interest (iron, tantalum, steel, etc.) typically cannot be diamond turned, we employ a microcoining process to imprint the ~ 5 μm deep by ~ 50 μm long ripples into the metal surface. The process consists of nitriding a steel die, diamond turning the die, and then pressing the die into a polished metal foil of choice (Seugling et al., Proc EUSPEN Int. Conference, 2010). This work details recent process developments, characterization techniques, and important physics for fabrication of these rippled metal targets.

  13. Infrared small target detection based on Danger Theory

    NASA Astrophysics Data System (ADS)

    Lan, Jinhui; Yang, Xiao

    2009-11-01

    To solve the problem that traditional method can't detect the small objects whose local SNR is less than 2 in IR images, a Danger Theory-based model to detect infrared small target is presented in this paper. First, on the analog with immunology, the definition is given, in this paper, to such terms as dangerous signal, antigens, APC, antibodies. Besides, matching rule between antigen and antibody is improved. Prior to training the detection model and detecting the targets, the IR images are processed utilizing adaptive smooth filter to decrease the stochastic noise. Then at the training process, deleting rule, generating rule, crossover rule and the mutation rule are established after a large number of experiments in order to realize immediate convergence and obtain good antibodies. The Danger Theory-based model is built after the training process, and this model can detect the target whose local SNR is only 1.5.

  14. Metallic targets ablation by laser plasma production in a vacuum

    NASA Astrophysics Data System (ADS)

    Beilis, I. I.

    2016-03-01

    A model of metallic target ablation and metallic plasma production by laser irradiation is reported. The model considers laser energy absorption by the plasma, electron emission from hot targets and ion flux to the target from the plasma as well as an electric sheath produced at the target-plasma interface. The proposed approach takes into account that the plasma, partially shields the laser radiation from the target, and also converts absorbed laser energy to kinetic and potential energies of the charged plasma particles, which they transport not only through the ambient vacuum but also through the electrostatic sheath to the solid surface. Therefore additional plasma heating by the accelerated emitted electrons and target heating caused by bombardment of it by the accelerated ions are considered. A system of equations, including equations for solid heat conduction, plasma generation, and plasma expansion, is solved self-consistently. The results of calculations explain the measured dependencies of ablation yield (μ g/pulse) for Al, Ni, and Ti targets on laser fluence in range of (5-21)J/cm2 published previously by Torrisi et al.

  15. XUV spectroscopy of laser plasma from molecular coated metal targets

    NASA Astrophysics Data System (ADS)

    Papanyan, Valeri O.; Nersisyan, Gagik T.; Tittel, Frank K.

    1999-12-01

    Metal targets covered by micrometer layers of metal- phthalocyanines or fullerenes are studied here. An increase in XUV yield due to the optimized absorption of the laser field is reported. Effects of high-temperature plasma rapid expansion (velocity about 106 cm/s) were observed. Moderate power nanosecond and picosecond neodymium lasers are used to produce an incident intensity of 1011 to 1013 W/cm2 on the targets. The plasma electron density was measured by fitting observed spectral profiles to the theoretical profiles. Collisional, Doppler, and Stark broadening mechanisms were considered in the calculations. Our measurement technique permits us to determine the electron density and temperature dependence on distances from the target surface from 1 mm (where Ne approximately equals 1018 cm-3 and Te approximately equals 14 eV are measured for aluminum plasma) up to approximately 5 mm (where Ne targets is greater by a factor of approximately 1.5 than measured from bulk solid metal targets.

  16. XUV spectroscopy of laser plasma from molecular coated metal targets

    NASA Astrophysics Data System (ADS)

    Papanyan, Valeri O.; Nersisyan, Gagik T.; Tittel, Frank K.

    1999-10-01

    Metal targets covered by micrometer layers of metal- phthalocyanines are studied here. An increase in EUV yield due to optimized absorption of the laser field is reported. Effects of high-temperature plasma rapid expansion (velocity about 106 cm/s) were observed. Moderate power nanosecond and picosecond neodymium lasers are used to product an incident intensity of 1011 to 1013 W/cm2 on the targets. The plasma electron density was measured by fitting observed spectral profiles to theoretical profiles. Collisional, Doppler, and Stark broadening mechanisms were considered in the calculations. Our measurement technique makes it possible to determine the electron density and temperature dependence on distances from the target surface from 1 mm (where Ne equals 2.0 (+/- 0.5)1018 cm-3 and Te equals 14 eV are measured for aluminum plasma) up to approximately 5 mm (where Ne targets is greater by a factor of approximately 1.5 than measured from bulk solid metal targets.

  17. Dislocation Theory of the Fatigue of Metals

    NASA Technical Reports Server (NTRS)

    Machlin, E S

    1949-01-01

    A dislocation theory of fatigue failure for annealed solid solutions is presented. On the basis of this theory, an equation giving the dependence of the number of cycles for failure on the stress, the temperature, the material parameters, and the frequency is derived for uniformly stressed specimens. The equation is in quantitative agreement with the data. Inasmuch as one material parameter is indicated to be temperature-dependent and its temperature dependence is unknown, it is impossible to predict the temperature dependence of the number of cycles for failure. A predicted quantitative correlation between fatigue and creep was found to exist, which suggests the practical possibility of obtaining fatigue data for annealed solid solutions and elements from steady-state creep-rate data for these materials. As a result of this investigation, a modification of the equation for the steady-state creep rate previously developed on the basis of the dislocation theory is suggested. Additional data are required to verify completely the dislocation theory of fatigue.

  18. Metal Dependences of Two Convection Theories for Cool Stellar Envelopes

    NASA Astrophysics Data System (ADS)

    Stothers, Richard B.; Chin, Chao-Wen

    1996-09-01

    Most theories of turbulent convection in stellar envelopes assume incompressible flow, and so require the assignment of a characteristic length scale from external evidence. In mixing-length theory, this length l is usually assigned to be a constant, α, times the local pressure scale height, Hp, or, alternatively, times the distance from the top of the convection zone, z. The new full-spectrum-of-turbulence theory of Canuto & Mazzitelli uses l = z, and therefore is formally parameter-free. Chieffi, Straniero, & Salaris have recently suggested that α in mixing-length theory depends on metallicity, Z, but they considered only low-mass stars. We do a similar analysis for stars of higher mass. Specifically, we compare predicted and observed effective temperatures of red giants and red supergiants of widely differing metallicities, but identical luminosities, within the mass range 5-10 Msun. The stars utilized belong to several open clusters in the Galaxy with Z ≍ 0.02 and to the clusters NGC 330 and NGC 458 in the Small Magellanic Cloud with Z = 0.002-0.004. It appears that either a in mixing-length theory is independent of metallicity or, since the empirical effective temperatures of the SMC stars may have been underestimated, a increases slightly with decreasing metallicity. On the other hand, Canuto & Mazzitelli's theory with l = z is found to perform quite well in all cases, within the possible errors of the observations and of the low-temperature opacities.

  19. Analytical theory of extraordinary optical transmission through realistic metallic screens.

    PubMed

    Delgado, V; Marqués, R; Jelinek, L

    2010-03-29

    An analytical theory of extraordinary optical transmission (EOT) through realistic metallic screens perforated by a periodic array of subwavelength holes is presented. The theory is based on our previous work on EOT through perfect conducting screens and on the surface impedance concept. The proposed theory is valid for the complete frequency range where EOT has been reported, including microwaves and optics. A reasonably good agreement with electromagnetic simulations is shown in all this frequency range. We feel that the proposed theory may help to clarify the physics underlying EOT and serve as a first step to more accurate analysis. PMID:20389673

  20. Metal coatings for laser fusion targets by electroplating

    SciTech Connect

    Illige, J.D.; Yu, C.M.; Letts, S.A.

    1980-08-26

    Metal coated laser fusion targets must be dense, uniform spherically symmetric to within a few percent of their diameters and smooth to better than a few tenths of a micron. Electroplating offers some unique advantages including low temperature deposition, a wide choice of elements and substantial industrial plating technology. We have evaluatd electroless and electroplating systems for gold and copper, identified the factors responsible for small grain size, and plated glass microspheres with both metals to achieve smooth surfaces and highly symmetric coatings. We have developed plating cells which sustain the microspheres in continuous random motion during plating. We have established techniques for deposition of the initial conductive adherent layer on the glass microsphere surface. Coatings as thick as 15 ..mu..m have been made. The equipment is simple, relatively inexpensive and may be adopted for high volume production of laser fusion targets.

  1. Specific capture of uranyl protein targets by metal affinity chromatography.

    PubMed

    Basset, Christian; Dedieu, Alain; Guérin, Philippe; Quéméneur, Eric; Meyer, Daniel; Vidaud, Claude

    2008-03-28

    To improve general understanding of biochemical mechanisms in the field of uranium toxicology, the identification of protein targets needs to be intensified. Immobilized metal affinity chromatography (IMAC) has been widely developed as a powerful tool for capturing metal binding proteins from biological extracts. However uranyl cations (UO2(2+)) have particular physico-chemical characteristics which prevent them from being immobilized on classical metal chelating supports. We report here on the first development of an immobilized uranyl affinity chromatography method, based on the cation-exchange properties of aminophosphonate groups for uranyl binding. The cation distribution coefficient and loading capacity on the support were determined. Then the stability of the uranyl-bonded phase under our chromatographic conditions was optimized to promote affinity mechanisms. The successful enrichment of uranyl binding proteins from human serum was then proven using proteomic and mass spectral analysis. PMID:18308325

  2. Compatibility of materials with liquid metal targets for SNS

    SciTech Connect

    DiStefano, J.R.; Pawel, S.J.; DeVan, J.H.

    1996-06-01

    Several heavy liquid metals are candidates as the target in a spallation neutron source: Hg, Pb, Bi, and Pb-Bi eutectic. Systems with these liquid metals have been used in the past and a data-base on compatibility already exists. Two major compatibility issues have been identified when selecting a container material for these liquid metals: temperature gradient mass transfer and liquid metal embrittlement or LME. Temperature gradient mass transfer refers to dissolution of material from the high temperature portions of a system and its deposition in the lower temperature areas. Solution and deposition rate constants along with temperature, {Delta}T, and velocity are usually the most important parameters. For most candidate materials mass transfer corrosion has been found to be proportionately worse in Bi compared with Hg and Pb. For temperatures to {approx}550{degrees}C, ferritic/martensitic steels have been satisfactory in Pb or Hg systems and the maximum temperature can be extended to {approx}650{degrees}C with additions of inhibitors to the liquid metal, e.g. Mg, Ti, Zr. Above {approx}600{degrees}C, austenitic stainless steels have been reported to be unsatisfactory, largely because of the mass transfer of nickel. Blockage of flow from deposition of material is usually the life-limiting effect of this type of corrosion. However, mass transfer corrosion at lower temperatures has not been studied. At low temperatures (usually < 150{degrees}C), LME has been reported for some liquid metal/container alloy combinations. Liquid metal embrittlement, like hydrogen embrittlement, results in brittle fracture of a normally ductile material.

  3. The Vascular System as a Target of Metal Toxicity

    PubMed Central

    Prozialeck, Walter C.; Edwards, Joshua R.; Nebert, Daniel W.; Woods, James M.; Barchowsky, Aaron; Atchison, William D.

    2009-01-01

    Vascular system function involves complex interactions among the vascular endothelium, smooth muscle, the immune system, and the nervous system. The toxic metals cadmium (Cd), arsenic (As), and lead (Pb) can target the vascular system in a variety of ways, ranging from hemorrhagic injury to subtle pathogenic remodeling and metabolic changes. Acute Cd exposure results in hemorrhagic injury to the testis, although some strains of animals are resistant to this effect. A comparison of Cd-sensitive with Cd-resistant mouse strains showed that expression of the Slc39a8 gene, encoding the ZIP8 transporter, in the testis vasculature endothelium is responsible for this difference. Endogenously, ZIP8 is a Mn2+/HCO3−symporter that may also contribute to Cd damage in the kidney. Chronic Cd exposure is associated with various cardiovascular disorders such as hypertension and cardiomyopathy and it is reported to have both carcinogenic and anticarcinogenic activities. At noncytotoxic concentrations of 10–100nM, Cd can inhibit chemotaxis and tube formation of vascular endothelial cells. These angiostatic effects may be mediated through disruption of vascular endothelial cadherin, a Ca2+-dependent cell adhesion molecule. With regard to As, ingestion of water containing disease-promoting concentrations of As promotes capillarization of the liver sinusoidal endothelium. Because capillarization is a hallmark precursor for liver fibrosis and contributes to an imbalance of lipid metabolism, this As effect on hepatic endothelial cells may be a pathogenic mechanism underlying As-related vascular diseases. With regard to Pb, perinatal exposure may cause sustained elevations in adult blood pressure, and genetically susceptible animals may show enhanced sensitivity to this effect. Taken together, these data indicate that the vascular system is a critical target of metal toxicity and that actions of metals on the vascular system may play important roles in mediating the pathophysiologic

  4. Density Functional Theory of Biologically Relevant Metal Centers

    NASA Astrophysics Data System (ADS)

    Siegbahn, Per E. M.; Blomberg, Margareta R. A.

    1999-10-01

    Recent applications of density functional theory to biologically relevant metal centers are reviewed. The emphasis is on reaction mechanisms, structures, and modeling. The accuracy of different functionals is discussed for standard benchmark tests of first- and second-row molecules and for transition metal systems. Modeling aspects of the protein metal complexes are discussed regarding both the size of the model being treated quantum mechanically and the treatment of the protein surrounding it. To illustrate the effects, structures computed without the effects of the protein are compared with experimental structures from enzymes, and results from simple dielectric models of the protein for electron transfer processes are described. The choice of spin state is discussed for multimetal complexes. Examples of mechanisms studied recently by density functional theory are described, such as O2 and methane activation in methane monooxygenase and O2 formation in photosystem II.

  5. Theory of high-energy electron scattering by composite targets

    SciTech Connect

    Coester, F.

    1988-01-01

    The emphasis of these expository lectures is on the role of relativistic invariance and the unity of the theory for medium and high energies. Sec. 2 introduces the kinematic notation and provides an elementary derivation of the general cross section. The relevant properties of the Poincare group and the transformation properties of current operators and target states are described in Sec 3. In Sec. 4 representations of target states with kinematic light-front symmetry are briefly discussed. The focus is on two applications. An impulse approximation of inclusive electron nucleus scattering at both medium and high energies. A parton model of the proton applied to deep inelastic scattering of polarized electrons by polarized protons. 19 refs.

  6. Nanostructured target fabrication with metal and semiconductor nanoparticles

    NASA Astrophysics Data System (ADS)

    Barberio, M.; Antici, P.

    2015-10-01

    The development of ultra-intense high-energy (≫1 J) short (<1 ps) laser pulses in the last decade has enabled the acceleration of high-energy short-pulse proton beams. A key parameter for enhancing the acceleration regime is the laser-to-target absorption, which heavily depends on the target structure and material. In this work, we present the realization of a nanostructured target with a sub-laser wavelength nano-layer in the front surface as a possible candidate for improving the absorption. The nanostructured film was realized by a simpler and cheaper method than using conventional lithographic techniques: A colloidal solution of metallic or semiconductor nanoparticles (NPs) was produced by laser ablation and, after a heating and sonication process, was spray-dried on the front surface of an aluminum target. The obtained nanostructured film with a thickness of 1 μm appears, at morphological and chemical analysis, uniformly nanostructured and distributed on the target surface without the presence of oxides or external contaminants. Finally, the size of the NPs can be tuned from tens to hundreds of nanometers simply by varying the growth parameters (i.e., irradiation time, fluence, and laser beam energy).

  7. The Feminist Theory of Rape: Implications for Prevention Programming Targeted at Male College Students.

    ERIC Educational Resources Information Center

    Haggard, William K.

    1991-01-01

    Briefly describes three prevailing theories of rape: evolutionary theory, social learning theory, and feminist theory. Applies feminist theory of rape to practice rationale for prevention programming targeted specifically at traditional-aged college males. Support for the theory, based on results of previous studies, is presented, and implications…

  8. Nonlocal microscopic theory of quantum friction between parallel metallic slabs

    SciTech Connect

    Despoja, Vito

    2011-05-15

    We present a new derivation of the friction force between two metallic slabs moving with constant relative parallel velocity, based on T=0 quantum-field theory formalism. By including a fully nonlocal description of dynamically screened electron fluctuations in the slab, and avoiding the usual matching-condition procedure, we generalize previous expressions for the friction force, to which our results reduce in the local limit. Analyzing the friction force calculated in the two local models and in the nonlocal theory, we show that for physically relevant velocities local theories using the plasmon and Drude models of dielectric response are inappropriate to describe friction, which is due to excitation of low-energy electron-hole pairs, which are properly included in nonlocal theory. We also show that inclusion of dissipation in the nonlocal electronic response has negligible influence on friction.

  9. Feature extraction algorithm for space targets based on fractal theory

    NASA Astrophysics Data System (ADS)

    Tian, Balin; Yuan, Jianping; Yue, Xiaokui; Ning, Xin

    2007-11-01

    In order to offer a potential for extending the life of satellites and reducing the launch and operating costs, satellite servicing including conducting repairs, upgrading and refueling spacecraft on-orbit become much more frequently. Future space operations can be more economically and reliably executed using machine vision systems, which can meet real time and tracking reliability requirements for image tracking of space surveillance system. Machine vision was applied to the research of relative pose for spacecrafts, the feature extraction algorithm was the basis of relative pose. In this paper fractal geometry based edge extraction algorithm which can be used in determining and tracking the relative pose of an observed satellite during proximity operations in machine vision system was presented. The method gets the gray-level image distributed by fractal dimension used the Differential Box-Counting (DBC) approach of the fractal theory to restrain the noise. After this, we detect the consecutive edge using Mathematical Morphology. The validity of the proposed method is examined by processing and analyzing images of space targets. The edge extraction method not only extracts the outline of the target, but also keeps the inner details. Meanwhile, edge extraction is only processed in moving area to reduce computation greatly. Simulation results compared edge detection using the method which presented by us with other detection methods. The results indicate that the presented algorithm is a valid method to solve the problems of relative pose for spacecrafts.

  10. Growing Fixed With Age: Lay Theories of Malleability Are Target Age-Specific.

    PubMed

    Neel, Rebecca; Lassetter, Bethany

    2015-11-01

    Beliefs about whether people can change ("lay theories" of malleability) are known to have wide-ranging effects on social motivation, cognition, and judgment. Yet rather than holding an overarching belief that people can or cannot change, perceivers may hold independent beliefs about whether different people are malleable-that is, lay theories may be target-specific. Seven studies demonstrate that lay theories are target-specific with respect to age: Perceivers hold distinct, uncorrelated lay theories of people at different ages, and younger targets are considered to be more malleable than older targets. Both forms of target-specificity are consequential, as target age-specific lay theories predict policy support for learning-based senior services and the rehabilitation of old and young drug users. The implications of target age-specific lay theories for a number of psychological processes, the social psychology of aging, and theoretical frameworks of malleability beliefs are discussed. PMID:26351273

  11. Investigation of G4 theory for tansition metal thermochemistry.

    SciTech Connect

    Mayhall, N. J.; Raghavachari, K.; Redfern, P. C.; Curtiss, L. A.; Indiana Univ.

    2009-01-01

    An investigation of the performance of Gaussian-4 (G4) methods for the prediction of 3d transition metal thermochemistry is presented. Using the recently developed G3Large basis sets for atoms Sc-Zn, the G4 and G4(MP2) methods with scalar relativistic effects included are evaluated on a test set of 20 enthalpies of formation of transition metal-containing molecules. The G4(MP2) method is found to perform significantly better than the G4 method. The G4 method fails due to the poor convergence of the Moeller-Plesset perturbation theory at fourth-order in one case. The overall error for G4(MP2) of 2.84 kcal/mol is significantly larger than its previously reported performance for molecules containing main-group elements in the G3/05 test set. However, considering the relatively large uncertainties in the experimental enthalpies, the G4(MP2) method performs reasonably well. The performance of other composite methods based on G3 theory [G3(CCSD)//B3LYP and G3(MP2,CCSD)//B3LYP], as well as several density functional methods, are also presented in this paper. The results presented here will assist future development of composite model techniques suitable for use in transition metal-containing systems.

  12. Influence of lateral target size on hot electron production and electromagnetic pulse emission from laser-irradiated metallic targets

    SciTech Connect

    Chen Ziyu; Li Jianfeng; Yu Yong; Li Xiaoya; Peng Qixian; Zhu Wenjun; Wang Jiaxiang

    2012-11-15

    The influences of lateral target size on hot electron production and electromagnetic pulse emission from laser interaction with metallic targets have been investigated. Particle-in-cell simulations at high laser intensities show that the yield of hot electrons tends to increase with lateral target size, because the larger surface area reduces the electrostatic field on the target, owing to its expansion along the target surface. At lower laser intensities and longer time scales, experimental data characterizing electromagnetic pulse emission as a function of lateral target size also show target-size effects. Charge separation and a larger target tending to have a lower target potential have both been observed. The increase in radiation strength and downshift in radiation frequency with increasing lateral target size can be interpreted using a simple model of the electrical capacity of the target.

  13. Application of Density Functional Theory to Systems Containing Metal Atoms

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

    1997-01-01

    The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.

  14. Application of Density Functional Theory to Systems Containing Metal Atoms

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.

    2006-01-01

    The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

  15. Process for the fabrication of aluminum metallized pyrolytic graphite sputtering targets

    DOEpatents

    Makowiecki, Daniel M.; Ramsey, Philip B.; Juntz, Robert S.

    1995-01-01

    An improved method for fabricating pyrolytic graphite sputtering targets with superior heat transfer ability, longer life, and maximum energy transmission. Anisotropic pyrolytic graphite is contoured and/or segmented to match the erosion profile of the sputter target and then oriented such that the graphite's high thermal conductivity planes are in maximum contact with a thermally conductive metal backing. The graphite contact surface is metallized, using high rate physical vapor deposition (HRPVD), with an aluminum coating and the thermally conductive metal backing is joined to the metallized graphite target by one of four low-temperature bonding methods; liquid-metal casting, powder metallurgy compaction, eutectic brazing, and laser welding.

  16. A Theory of Eye Movements during Target Acquisition

    ERIC Educational Resources Information Center

    Zelinsky, Gregory J.

    2008-01-01

    The gaze movements accompanying target localization were examined via human observers and a computational model (target acquisition model [TAM]). Search contexts ranged from fully realistic scenes to toys in a crib to Os and Qs, and manipulations included set size, target eccentricity, and target-distractor similarity. Observers and the model…

  17. Industrial recovered-materials-utilization targets for the metals and metal-products industry

    SciTech Connect

    1980-03-01

    The National Energy Conservation Policy Act of 1978 directs DOE to set targets for increased utilization of energy-saving recovered materials for certain industries. These targets are to be established at levels representing the maximum feasible increase in utilization of recovered materials that can be achieved progressively by January 1, 1987 and is consistent with technical and economic factors. A benefit to be derived from the increased use of recoverable materials is in energy savings, as state in the Act. Therefore, emhasis on different industries in the metals sector has been related to their energy consumption. The ferrous industry (iron and steel, ferrour foundries and ferralloys), as defined here, accounts for approximately 3%, and all others for the remaining 3%. Energy consumed in the lead and zinc segments is less than 1% each. Emphasis is placed on the ferrous scrap users, followed by the aluminum and copper industries. A bibliography with 209 citations is included.

  18. Theory of the pairbreaking superconductor-metal transition in nanowires

    NASA Astrophysics Data System (ADS)

    Sachdev, Subir

    2009-03-01

    We present a detailed description of a zero temperature phase transition between superconducting and diffusive metallic states in very thin wires due to a Cooper pair breaking mechanism. The dissipative critical theory contains current reducing fluctuations in the guise of both quantum and thermally activated phase slips. A full cross-over phase diagram is computed via an expansion in the inverse number of complex components of the superconducting order parameter (one in the physical case). The fluctuation corrections to the electrical (σ) and thermal (κ) conductivities are determined, and we find that σ has a non-monotonic temperature dependence in the metallic phase which may be consistent with recent experimental results on ultra-narrow wires. In the quantum critical regime, the ratio of the thermal to electrical conductivity displays a linear temperature dependence and thus the Wiedemann-Franz law is obeyed, with a new universal experimentally verifiable Lorenz number. We also examined the influence of quenched disorder on the superconductor-metal transition. The self-consistent pairing eigenmodes of a quasi-one dimensional wire were determined numerically. Our results support the proposal by Hoyos et al./ (Phys. Rev. Lett. 99, 230601 (2007)) that the transition is described by the same strong disorder fixed point describing the onset of ferromagnetism in the quantum Ising model in a transverse field.

  19. Investigation of Coulombic bremsstrahlung spectra of metallic targets for the photon energy region of 1-100keV.

    PubMed

    Singh, Amrit; Dhaliwal, A S

    2016-09-01

    In the present paper, the formation of bremsstrahlung spectra by ordinary bremsstrahlung (OB) and polarization bremsstrahlung (PB) in metallic targets by (35)S beta particles has been investigated in the photon energy region of 1-100keV. From the experimental measurements and the theoretical results obtained from Elwert corrected (non-relativistic) Bethe Heitler (EBH) theory, modified Elwert factor (relativistic) (FmodBH) theories for OB and Avdonina and Pratt (FmodBH+PB) theory for total bremsstrahlung (BS) having the contribution of PB into OB, it has been found that the contribution of PB into BS in a target is limited to a low energy region only and also varies with the atomic number of target material. The FmodBH+PB theory is in agreement with the experimental results in low energy regions of the target, whereas at high energy region FmodBH is found to give better agreement. Further, the present experimental results indicate that the screening effects in the Coulombic bremsstrahlung process cannot be neglected in the high energy region, and the multiple scattering and secondary electron emissions effects in thick target are required to be taken into account in describing the bremsstrahlung process. PMID:27400163

  20. Nonlinear hyperbolic theory of thermal waves in metals

    NASA Technical Reports Server (NTRS)

    Wilhelm, H. E.; Choi, S. H.

    1975-01-01

    A closed-form solution for cylindrical thermal waves in metals is given based on the nonlinear hyperbolic system of energy-conservation and heat-flux relaxation equations. It is shown that heat released from a line source propagates radially outward with finite speed in the form of a thermal wave which exhibits a discontinuous wave front. Unique nonlinear thermal-wave solutions exist up to a critical amount of driving energy, i.e., for larger energy releases, the thermal flow becomes multivalued (occurrence of shock waves). By comparison, it is demonstrated that the parabolic thermal-wave theory gives, in general, a misleading picture of the profile and propagation of thermal waves and leads to physical (infinite speed of heat propagation) and mathematical (divergent energy integrals) difficulties. Attention is drawn to the importance of temporal heat-flux relaxation for the physical understanding of fast transient processes such as thermal waves and more general explosions and implosions.

  1. Theory of shear magnetostriction in amorphous and crystalline ferromagnetic metals

    NASA Astrophysics Data System (ADS)

    Heine, V.; Kok, W. C.; Nex, C. M. M.

    1984-06-01

    The theory of shear magnetostriction (SMS) in ferromagnetic metallic systems is formulated in terms of Green functions in real space for a tight binding model. This is general enough to include amorphous ("glassy") alloys, as well as crystalline materials. It is shown that the SMS coefficient λ s( EF) must have at least four zeros as a function of band filling EF through the d-band, which explains the change in sign between Fe alloys and Co, Ni alloys. A method is presented for computing the indefinite integral of the imaginary part of the product of two Green functions expressed as continued fractions, not necessarily over the same band width, and some preliminary calculations explore the importance of various terms.

  2. A game theory approach to target tracking in sensor networks.

    PubMed

    Gu, Dongbing

    2011-02-01

    In this paper, we investigate a moving-target tracking problem with sensor networks. Each sensor node has a sensor to observe the target and a processor to estimate the target position. It also has wireless communication capability but with limited range and can only communicate with neighbors. The moving target is assumed to be an intelligent agent, which is "smart" enough to escape from the detection by maximizing the estimation error. This adversary behavior makes the target tracking problem more difficult. We formulate this target estimation problem as a zero-sum game in this paper and use a minimax filter to estimate the target position. The minimax filter is a robust filter that minimizes the estimation error by considering the worst case noise. Furthermore, we develop a distributed version of the minimax filter for multiple sensor nodes. The distributed computation is implemented via modeling the information received from neighbors as measurements in the minimax filter. The simulation results show that the target tracking algorithm proposed in this paper provides a satisfactory result. PMID:20194057

  3. Investigation of metallic and metallic glass hollow spheres for fusion target application

    NASA Technical Reports Server (NTRS)

    Lee, M. C.; Kendall, J. M.; Wang, T. G.; Johnson, W. L.

    1982-01-01

    The first successful formation of submillimeter and millimeter spherical shells of tin and of a gold-lead-antimony alloy by means of the hollow-jet instability technique developed by Kendall is reported. Examination of tin specimens by SEM reveals that surface quality varies from poor to excellent. Whereas the metal is employed only as a convenient and inexpensive material, the gold alloy is important in that it is hard, has a high atomic number, and may be solidified into the amorphous state through the provision of a modest cooling rate. AuPbSb spherules up to 1.5 mm in diameter are produced using LN2 or chilled methanol as a coolant. It is found that these amorphous samples possess a superb surface smoothness compatible with fusion target requirements. It is noted that hollow spheres currently made of this alloy have an average outside diameter of 2000 microns.

  4. Theory of the spin-1 bosonic liquid metal - Equilibrium properties of liquid metallic deuterium

    NASA Technical Reports Server (NTRS)

    Oliva, J.; Ashcroft, N. W.

    1984-01-01

    The theory of a two-component quantum fluid comprised of spin-1/2 fermions and nonzero spin bosons is examined. This system is of interest because it embodies a possible quantum liquid metallic phase of highly compressed deuterium. Bose condensation is assumed present and the two cases of nuclear-spin-polarized and -unpolarized systems are considered. A significant feature in the unpolarized case is the presence of a nonmagnetic mode with quadratic dispersion owing its existence to nonzero boson spin. The physical character of this mode is examined in detail within a Bogoliubov approach. The specific heat, bulk modulus, spin susceptibility, and thermal expansion are all determined. Striking contrasts in the specific heats and thermal-expansion coefficients of the liquid and corresponding normal solid metallic phase are predicted.

  5. Towards a theory of perception for radar targets

    NASA Astrophysics Data System (ADS)

    Huynen, J. R.

    An elimination of polarization bias can be achieved in radar detection if the target scattering matrix is known for the monostatic radar case. In the present treatment of methods for data representation of objects based on fields and on power, the polarized scattered return is in effect given a coherent wave field or completely polarized Stokes' vector power presentation; for targets, a presentation based on scattering matrix or Stokes matrix is given. A novel vector formulation is presented which relates to the cognitive requirement for a string of target features. The concept formulation of general object structures is shown to be diagramatically related to hierarchical object tree structures widely employed in AI.

  6. Theory of sum frequency generation from metal surfaces

    NASA Astrophysics Data System (ADS)

    Liebsch, A.

    The time-dependent density functional approach is used to evaluate the optical sum frequency generation from metal surfaces. Attention is focussed on the magnitude and frequency variation of the element χzzz(ω1,ω2). Four types of metal surfaces are considered: simple metals, alkali metal overlayers, noble metals, and charged metal surfaces. Differences and similarities with respect to second harmonic generation from these surfaces are pointed out.

  7. The Contributions of Felix Bloch and W. V. Houston to the Electron Theory of Metals

    ERIC Educational Resources Information Center

    Rorschach, H. E., Jr.

    1970-01-01

    Discusses the contributions of Bloch and Houston to the electron theory of metals. Contains (1) a biographical note on W. V. Houston, (2) a review of the development of the electron theory of metals, and (3) a discussion of gravitationally induced electric fields. Bibliography. (LC)

  8. The effect of metallic overcoats on imprint and perturbation growth in ICF targets

    NASA Astrophysics Data System (ADS)

    Phillips, Lee; Aglitskiy, Y.

    2005-10-01

    A series of 2d simulations using NRL's FAST radiation hydrodynamics code (J.H. Gardner et al., Phys. Plasmas 5, 1935 (1998)) were performed on CH foils accelerated by laser ablation. Without a strategy to counteract the Rayleigh-Taylor instability, the growth of either applied small perturbations or nonuniformities arising from the laser irradiation are amplified and eventually destroy the target. We show that the application of a thin metallic overcoat on the front of the foil can be effective in reducing the perturbation growth rate dramatically, in agreement with experiments conducted at the NRL NIKE laser facility. Also in agreement with these experiments, we show that the growth of perturbations is enhanced if the overcoat is below a critical thickness. Comparison with fluid theory demonstrates that the principal stabilizing mechanism is the increase in ablation velocity resulting from conversion of laser energy to x-rays by the high-Z overcoat. It is found that the degree of stabilization in the simulations is fairly sensitive to initial conditions, and in order to predict the strong stabilization seen in experiment, a realistic initial density profile is required. These results on planar foils are applied to the design of high-gain direct-drive ICF targets.

  9. KNN classification of metallic targets using the magnetic polarizability tensor

    NASA Astrophysics Data System (ADS)

    Makkonen, J.; Marsh, L. A.; Vihonen, J.; Järvi, A.; Armitage, D. W.; Visa, A.; Peyton, A. J.

    2014-05-01

    Walk-through metal detectors are used at check points for preventing personnel and passengers from carrying threatening metallic objects, such as knives and guns, into a secure area. These systems are capable of detecting small metallic items, such as handcuff keys and blades, but are unable to distinguish accurately between threatening objects and innocuous items. This paper studies the extent to which a K-nearest-neighbour classifier can distinguish various kinds of metallic objects, such as knives, shoe shanks, belts and containers. The classifier uses features extracted from the magnetic polarizability tensor, which represents the electromagnetic properties of the object. The tests include distinguishing threatening objects from innocuous ones, classifying a set of objects into 13 classes, and distinguishing between several similar objects within an object class. A walk-through metal detection system is used as source for the test data, which consist of 835 scans and 67 objects. The results presented show a typical success rate of over 95% for recognizing threats, and over 85% for correct classification. In addition, we have shown that the system is capable of distinguishing between similar objects reliably. Overall, the method shows promise for the field of security screening and suggests the need for further research.

  10. Process for the fabrication of aluminum metallized pyrolytic graphite sputtering targets

    DOEpatents

    Makowiecki, D.M.; Ramsey, P.B.; Juntz, R.S.

    1995-07-04

    An improved method is disclosed for fabricating pyrolytic graphite sputtering targets with superior heat transfer ability, longer life, and maximum energy transmission. Anisotropic pyrolytic graphite is contoured and/or segmented to match the erosion profile of the sputter target and then oriented such that the graphite`s high thermal conductivity planes are in maximum contact with a thermally conductive metal backing. The graphite contact surface is metallized, using high rate physical vapor deposition (HRPVD), with an aluminum coating and the thermally conductive metal backing is joined to the metallized graphite target by one of four low-temperature bonding methods; liquid-metal casting, powder metallurgy compaction, eutectic brazing, and laser welding. 11 figs.

  11. Radiochemical Determination of Polonium in Liquid Metal Spallation Targets

    NASA Astrophysics Data System (ADS)

    Hammer, B.; Schumann, D.; Neuhausen, J.; Wohlmuther, M.; Türler, A.

    2014-05-01

    The MEGAPIE target, consisting of 82 litres of lead-bismuth eutectic (LBE), was irradiated close to the megawatt range (0.8 MW) from August to December 2006 in the SINQ facility at PSI. After a cooling period of 5 years, a post-irradiation examination (PIE) program was started and samples were taken from different positions in the target. In this paper we focus on the measurement of α-emitting 208-210Po in the MEGAPIE target. The experimental results are compared with theoretical predictions obtained by FLUKA and MCNPX calculations.

  12. Theory and modeling of light interactions with metallic nanostructures.

    SciTech Connect

    Montgomery, J. M.; Lee, T.-W.; Gray, S. K.; Louisiana State Univ.

    2008-08-13

    Metallic nanostructures such as systems containing metal nanoparticles or nanostructured metal films are intriguing systems of much current interest. Surface plasmons, i.e., special electronic excitations near the metallic surfaces, can then be excited in these systems. Surface plasmons can be intense and localized, and correctly describing their behavior in complex systems can require numerically rigorous modeling techniques. The finite-difference time-domain (FDTD) method is one such technique. This review discusses results obtained mostly with the FDTD method concerning (1) local surface plasmon excitations of metal nanoparticles, (2) surface plasmon polariton propagation on layered structures, and (3) periodic hole arrays in metal films.

  13. Hollow metal target magnetron sputter type radio frequency ion source.

    PubMed

    Yamada, N; Kasuya, T; Tsubouchi, N; Wada, M

    2014-02-01

    A 70 mm diameter 70 mm long compact ion source equipped with a hollow sputtering target has been designed and tested. The hollow sputtering target serves as the radio frequency (RF) plasma excitation electrode at 13.56 MHz. A stable beam of Cu(+) has been extracted when Ar was used as the discharge support gas. In the extracted beam, Cu(+) had occupied more than 85% of the total ion current. Further increase in Cu(+) ions in the beam is anticipated by increasing the RF power and Ar pressure. PMID:24593636

  14. Hollow metal target magnetron sputter type radio frequency ion source

    SciTech Connect

    Yamada, N. Kasuya, T.; Wada, M.; Tsubouchi, N.

    2014-02-15

    A 70 mm diameter 70 mm long compact ion source equipped with a hollow sputtering target has been designed and tested. The hollow sputtering target serves as the radio frequency (RF) plasma excitation electrode at 13.56 MHz. A stable beam of Cu{sup +} has been extracted when Ar was used as the discharge support gas. In the extracted beam, Cu{sup +} had occupied more than 85% of the total ion current. Further increase in Cu{sup +} ions in the beam is anticipated by increasing the RF power and Ar pressure.

  15. Metallic alloy targets for high Tc superconducting film deposition

    NASA Astrophysics Data System (ADS)

    Manini, P.; Nigro, A.; Romano, P.; Vaglio, R.

    1989-02-01

    Many experiments are nowadays conducting worldwide on superconducting films based on the recently developed high Tc superconductor materials (YBCO, BISCO, etc). There are different ways to produce these films, among which sputtering and evaporation are most popular. Normally, use is made of oxides, pure metals or compounds as material sources. In the present paper we describe the fabrication process and the physico-chemical characteristics of various metallic alloy components for both sputtering and evaporation processes which show various advantages in terms of stability, easiness of use, purity, flexibility in composition and shape and allow good process control. Deposition techniques and experimental results obtained on thin films of the new superconductors realized starting from these alloys are also reported.

  16. Precision Sheet Metal. Progress Record and Theory Outline.

    ERIC Educational Resources Information Center

    Connecticut State Dept. of Education, Hartford. Div. of Vocational-Technical Schools.

    This combination progress record and course outline is designed for use by individuals teaching a course in precision sheet metal. Included among the topics addressed in the course are the following: employment opportunities in metalworking, measurement and layout, orthographic projection, precision sheet metal drafting, simple layout, hand tools,…

  17. Enhancement of heat removal using concave liquid metal targets for high-power accelerators.

    SciTech Connect

    Konkashbaev, I.; Fischer, P.; Hassanein, A.; Mokhov, N. V.; Mathematics and Computer Science; FNAL

    2007-01-01

    The need is increasing for development of high-power targets and beam dump areas for the production of intense beams of secondary particles. The severe constraints arising from a megawatt beam deposited on targets and absorbers call for nontrivial procedures to dilute the beam. This study describes the development of targets and absorbers and the advantages of using flowing liquid metal in concave channels first proposed by IFMIF to raise the liquid metal boiling point by increasing the pressure in liquid supported by a centrifugal force. Such flow with a back-wall is subject to Taylor-Couette instability. The instability can play a positive role of increasing the heat transfer from the hottest region in the target/absorber to the back-wall cooled by water. Results of theoretical analysis and numerical modeling of both targets and dump areas for the IFMIF, ILC, and RIA facilities are presented.

  18. Modelling of Surfaces. Part 1: Monatomic Metallic Surfaces Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John; Rodriguez, Agustin M.

    1994-01-01

    We present a detailed description of equivalent crystal theory focusing on its application to the study of surface structure. While the emphasis is in the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semiempirical as well as first-principles calculations for a variety of fcc and bcc metals.

  19. Calculation of the refractive index of metal on the basis of nonlocal potential theory

    NASA Astrophysics Data System (ADS)

    Chrzanowski, Janusz

    2008-12-01

    In this paper a quantative discussion upon the frequency dependence of the refractive index of metal, in wide range of frequency, is performed on the basis of nonlocal potential theory connected with the concept of quasiparticles. Obtained results, for chosen metals, have been compared to evidence.

  20. Targeted Removal of Bioavailable Metal as a Detoxification Strategy for Carbon Nanotubes

    PubMed Central

    Liu, Xinyuan; Guo, Lin; Morris, Daniel; Kane, Agnes B.; Hurt, Robert H.

    2008-01-01

    There is substantial evidence for toxicity and/or carcinogenicity upon inhalation of pure transition metals in fine particulate form. Carbon nanotube catalyst residues may trigger similar metal-mediated toxicity, but only if the metal is bioavailable and not fully encapsulated within fluid-protective carbon shells. Recent studies have documented the presence of bioavailable iron and nickel in a variety of commercial as-produced and vendor “purified” nanotubes, and the present article examines techniques to avoid or remove this bioavailable metal. First, data are presented on the mechanisms potentially responsible for free metal in “purified” samples, including kinetic limitations during metal dissolution, the re-deposition or adsorption of metal on nanotube outer surfaces, and carbon shell damage during last-step oxidation or one-pot purification. Optimized acid treatment protocols are presented for targeting the free metal, considering the effects of acid strength, composition, time, and conditions for post-treatment water washing. Finally, after optimized acid treatment, it is shown that the remaining, non-bioavailable (encapsulated) metal persists in a stable and biologically unavailable form up to two months in an in vitro biopersistence assay, suggesting that simple removal of bioavailable (free) metal is a promising strategy for reducing nanotube health risks. PMID:19255622

  1. Coupled metal partitioning dynamics and toxicodynamics at biointerfaces: a theory beyond the biotic ligand model framework.

    PubMed

    Duval, Jérôme F L

    2016-04-14

    A mechanistic understanding of the processes governing metal toxicity to microorganisms (bacteria, algae) calls for an adequate formulation of metal partitioning at biointerfaces during cell exposure. This includes the account of metal transport dynamics from bulk solution to biomembrane and the kinetics of metal internalisation, both potentially controlling the intracellular and surface metal fractions that originate cell growth inhibition. A theoretical rationale is developed here for such coupled toxicodynamics and interfacial metal partitioning dynamics under non-complexing medium conditions with integration of the defining cell electrostatic properties. The formalism explicitly considers intertwined metal adsorption at the biointerface, intracellular metal excretion, cell growth and metal depletion from bulk solution. The theory is derived under relevant steady-state metal transport conditions on the basis of coupled Nernst-Planck equation and continuous logistic equation modified to include metal-induced cell growth inhibition and cell size changes. Computational examples are discussed to identify limitations of the classical Biotic Ligand Model (BLM) in evaluating metal toxicity over time. In particular, BLM is shown to severely underestimate metal toxicity depending on cell exposure time, metal internalisation kinetics, cell surface electrostatics and initial cell density. Analytical expressions are provided for the interfacial metal concentration profiles in the limit where cell-growth is completely inhibited. A rigorous relationship between time-dependent cell density and metal concentrations at the biosurface and in bulk solution is further provided, which unifies previous equations formulated by Best and Duval under constant cell density and cell size conditions. The theory is sufficiently flexible to adapt to toxicity scenarios with involved cell survival-death processes. PMID:26980542

  2. The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory

    NASA Astrophysics Data System (ADS)

    Golibrzuch, Kai; Bartels, Nils; Auerbach, Daniel J.; Wodtke, Alec M.

    2015-04-01

    We review studies of molecular interactions and chemical reactions at metal surfaces, emphasizing progress toward a predictive theory of surface chemistry and catalysis. For chemistry at metal surfaces, a small number of central approximations are typically made: (a) the Born-Oppenheimer approximation of electronic adiabaticity, (b) the use of density functional theory at the generalized gradient approximation level, (c) the classical approximation for nuclear motion, and (d) various reduced-dimensionality approximations. Together, these approximations constitute a provisional model for surface chemical reactivity. We review work on some carefully studied examples of molecules interacting at metal surfaces that probe the validity of various aspects of the provisional model.

  3. The dynamics of molecular interactions and chemical reactions at metal surfaces: testing the foundations of theory.

    PubMed

    Golibrzuch, Kai; Bartels, Nils; Auerbach, Daniel J; Wodtke, Alec M

    2015-04-01

    We review studies of molecular interactions and chemical reactions at metal surfaces, emphasizing progress toward a predictive theory of surface chemistry and catalysis. For chemistry at metal surfaces, a small number of central approximations are typically made: (a) the Born-Oppenheimer approximation of electronic adiabaticity, (b) the use of density functional theory at the generalized gradient approximation level, (c) the classical approximation for nuclear motion, and (d) various reduced-dimensionality approximations. Together, these approximations constitute a provisional model for surface chemical reactivity. We review work on some carefully studied examples of molecules interacting at metal surfaces that probe the validity of various aspects of the provisional model. PMID:25580627

  4. Harmonic generation in the extended plasmas produced on the non-metal targets

    NASA Astrophysics Data System (ADS)

    Ganeev, R. A.

    2016-04-01

    The review of the high-order harmonic generation (HHG) studies in the extended plasma plumes produced on the surfaces of non-metal targets (elemental semiconductors, oxygen- and fluorine-contained crystals) is presented. The objective of those studies was to reveal the attractive properties of non-metal plasmas. We discuss the results of HHG optimization in the above plasma plumes using different methods. These studies demonstrate the usefulness of the plasma harmonic approach for the analysis of the nonlinear optical and spectroscopic properties of the extended laser-produced plasmas formed on the non-metal surfaces.

  5. Memory matrix theory of magnetotransport in strange metals

    NASA Astrophysics Data System (ADS)

    Lucas, Andrew; Sachdev, Subir

    2015-05-01

    We model strange metals as quantum liquids without quasiparticle excitations, but with slow momentum relaxation and with slow diffusive dynamics of a conserved charge and energy. General expressions are obtained for electrical, thermal, and thermoelectric transport in the presence of an applied magnetic field using the memory matrix formalism. In the appropriate limits, our expressions agree with previous hydrodynamic and holographic results. We discuss the relationship of such results to thermoelectric and Hall transport measurements in the strange-metal phase of the hole-doped cuprates.

  6. Plasma Processing of Functional Thin Films by Sputtering Deposition Using Metal-Based Powder Target

    NASA Astrophysics Data System (ADS)

    Kawasaki, Hiroharu; Ohshima, Tamiko; Ihara, Takeshi; Arafune, Kento; Taniyama, Daichi; Yagyu, Yoshihito; Suda, Yoshiaki

    2013-11-01

    Titanium-based functional thin films were prepared by a sputtering deposition method using a metal powder target, and the electron density and temperature of the processing plasma were investigated. The electron density of the plasma, measured by a probe method, when using a powder target was higher than that when using a bulk target. The deposition rate when using a powder target was also higher than that in the case of a bulk target. These results may be due to the net-cathode area of the powder target being larger than that of the bulk target. X-ray photoelectron spectroscopy, X-ray diffraction measurements, and atomic force microscopy images of the films prepared using the Ti powder target indicated nearly the same properties as those of films prepared using a Ti bulk target, and the prepared films are oxide. These results suggest that TiO2 thin films can be prepared using a Ti powder target and that the quality is almost the same as those of films prepared using a Ti bulk target.

  7. Hydroxyapatite substituted by transition metals: experiment and theory.

    PubMed

    Zilm, M E; Chen, L; Sharma, V; McDannald, A; Jain, M; Ramprasad, R; Wei, M

    2016-06-28

    Bioceramics are versatile materials for hard tissue engineering. Hydroxyapatite (HA) is a widely studied biomaterial for bone grafting and tissue engineering applications. The crystal structure of HA allows for a wide range of substitutions, which allows for tailoring materials properties. Transition metals and lanthanides are of interest since substitution in HA can result in magnetic properties. In this study, experimental results were compared to theoretical calculations of HA substituted with a transition metal. Calculation of a 10 atomic percent substitution of a transition metal ion Mn(2+), Fe(2+), and Co(2+) substituted HA samples lead to magnetic moments of 5, 4, and 3 Bohr magnetons, respectively. Hydroxyapatite substituted by transition metals (MHA) was fabricated through an ion exchange procedure and characterized with X-ray diffraction, Fourier transform infra-red spectroscopy (FTIR), X-ray photoelectron spectroscopy, and vibrating sample magnetometer, and results were compared to theoretical calculations. All the substitutions resulted in phase-pure M(2+)HA with lattice parameters and FTIR spectra in good agreement with calculations. Magnetic measurements revealed that the substitution of Mn(2+) has the greatest effect on the magnetic properties of HA followed by the substitution of Fe(2+) and then Co(2+). The present work underlines the power of synergistic theoretical-experimental work in guiding the rational design of materials. PMID:27264723

  8. Theory of multi-electron recoil effects on x-ray lineshapes of metals

    SciTech Connect

    Dow, J. D.; Swarts, C. A.; Bowen, M. A.; Mehreteab, E.; Satpathy, S. S.

    1980-01-01

    Within the change of self-consistent field approximation, x-ray spectra can be considerably richer in many-electron phenomena than once suspected. With the finite number of electrons method, these spectra can be evaluated for realistic electron-hole interactions in free electron metals. Preliminary results indicate that metals with band structure can also be treated this way. However, theories of final-state interactions in metals await the reliable determinations of the screened potential of a core hole in a metal and realistic avaluation of the effects of electron-electron interactions. (GHT)

  9. Formation of periodic structures upon laser ablation of metal targets in liquids

    SciTech Connect

    Kazakevich, Pavel V; Simakin, Aleksandr V; Shafeev, Georgii A

    2005-09-30

    Experimental data on the formation of ordered microstructures produced upon ablation of metal targets in liquids irradiated by a copper vapour laser or a pulsed Nd:YAG laser are presented. The structures were obtained on brass, bronze, copper, and tungsten substrates immersed in distilled water or ethanol. As a result of multiple-pulse laser ablation by a scanning beam, ordered microcones with pointed vertexes are formed on the target surface. The structures are separated by deep narrow channels. The structure period was experimentally shown to increase linearly with diameter of the laser spot on the target surface. (interaction of laser radiation with matter)

  10. MOVING SOLID METALLIC TARGETS FOR PION PRODUCTION IN THE MUON COLLIDER/NEUTRINO FACTORY PROJECT.

    SciTech Connect

    THIEBERGER,P.KIRK,H.G.WEGGEL,R.J.MCDONALD,K.

    2004-03-03

    The production of large fluxes of pions and muons using high-energy, high-intensity proton pulses impinging on solid or liquid targets presents unique problems which have not yet been entirely solved. We investigate the possibilities of using solid targets by choosing a metal of either extremely low thermal expansion coefficient 1 or exceptionally high mechanical strength. Candidates are respectively Super-Invar and Vascomax 350 or Inconel 718. Moving targets in the form of chains or cables would be required for cooling purposes. These materials seem easily capable of surviving the beam pulses required for the largest beam power contemplated. Questions regarding radiation damage effects are being investigated.

  11. Increase of the deposition rate in reactive sputtering of metal oxides using a ceramic nitride target

    SciTech Connect

    Severin, D.; Wuttig, M.; Kappertz, O.; Nyberg, T.; Berg, S.; Pflug, A.

    2009-05-01

    We present a method to eliminate hysteresis effects and to increase the deposition rate for the reactive sputtering of metal oxides. This is achieved by using a ceramic nitride target in an argon-oxygen atmosphere. Although the use of a ceramic nitride target leads to pronounced changes of the processing characteristics, incorporation of nitrogen into the growing film is very small. These observations can be theoretically predicted using an extension of Berg's model [S. Berg and T. Nyberg, Thin Solid Films 476, 215 (2005)] to two different reactive gases and a compound target.

  12. 3D laser scanning microscopy of hypervelocity impact features in metal and aerogel targets

    NASA Astrophysics Data System (ADS)

    Hillier, J. K.; Postberg, F.; Price, M. C.; Trieloff, M.; Li, Y. W.; Srama, R.

    2012-09-01

    We present the results of a study into the mapping of hypervelocity impact features using a Keyence VK-X200 3D laser scanning microscope. The impact features observed are impact craters in a variety of different metal targets (Al, Au and Cu) and impact tracks in aerogel targets, similar to those used in the Stardust mission. Differences in crater morphology between different target materials and impact velocities, as well as differences in track depth and diameter in aerogel, for particles of known constant dimensions, are discussed.

  13. Peptide-Metal Organic Framework Swimmers that Direct the Motion toward Chemical Targets.

    PubMed

    Ikezoe, Yasuhiro; Fang, Justin; Wasik, Tomasz L; Shi, Menglu; Uemura, Takashi; Kitagawa, Susumu; Matsui, Hiroshi

    2015-06-10

    Highly efficient and robust chemical motors are expected for the application in microbots that can selectively swim toward targets and accomplish their tasks in sensing, labeling, and delivering. However, one of major issues for such development is that current artificial swimmers have difficulty controlling their directional motion toward targets like bacterial chemotaxis. To program synthetic motors with sensing capability for the target-directed motion, we need to develop swimmers whose motions are sensitive to chemical gradients in environments. Here we create a new intelligent biochemical swimmer by integrating metal organic frameworks (MOFs) and peptides that can sense toxic heavy metals in solution and swim toward the targets. With the aid of Pb-binding enzymes, the peptide-MOF motor can directionally swim toward PbSe quantum dots (QD) by sensing pH gradient and eventually complete the motion as the swimmer reaches the highest gradient point at the target position in solution. This type of technology could be evolved to miniaturize chemical robotic systems that sense target chemicals and swim toward target locations. PMID:26010172

  14. Modification of base-side {sup 99}MO production processes for LEU metal-foil targets.

    SciTech Connect

    Vandegrift, G. F.; Leonard, R. A.; Aase, S.; Sedlet, J.; Koma, Y.; Conner, C.; Clark, C. R.; Meyer, M. K.

    1999-09-30

    Argonne National Laboratory is cooperating with the National Atomic Energy Commission of the Argentine Republic (CNEA) to convert their {sup 99}Mo production process, which uses high enriched uranium (HEU), to low-enriched uranium (LEU), The program is multifaceted; however, discussed in this paper are (1) results of laboratory experiments to develop means for substituting LEU metal-foil targets into the current process and (2) preparation of uranium-alloy or uranium-metal/aluminum-dispersion targets. Although {sup 99}Mo production is a multi-step process, the first two steps (target dissolution and primary molybdenum recovery) are by far the most important in the conversion. Commonly, once molybdenum is separated from the bulk of the uranium, the remainder of the process need not be modified. Our results show that up to this point in our study, conversion of the CNEA process to LEU appears viable.

  15. Atomistic theory of Ostwald ripening and disintegration of supported metal particles under reaction conditions.

    PubMed

    Ouyang, Runhai; Liu, Jin-Xun; Li, Wei-Xue

    2013-02-01

    Understanding Ostwald ripening and disintegration of supported metal particles under operating conditions has been of central importance in the study of sintering and dispersion of heterogeneous catalysts for long-term industrial implementation. To achieve a quantitative description of these complicated processes, an atomistic and generic theory taking into account the reaction environment, particle size and morphology, and metal-support interaction is developed. It includes (1) energetics of supported metal particles, (2) formation of monomers (both the metal adatoms and metal-reactant complexes) on supports, and (3) corresponding sintering rate equations and total activation energies, in the presence of reactants at arbitrary temperature and pressure. The thermodynamic criteria for the reactant assisted Ostwald ripening and induced disintegration are formulated, and the influence of reactants on sintering kinetics and redispersion are mapped out. Most energetics and kinetics barriers in the theory can be obtained conveniently by first-principles theory calculations. This allows for the rapid exploration of sintering and disintegration of supported metal particles in huge phase space of structures and compositions under various reaction environments. General strategies of suppressing the sintering of the supported metal particles and facilitating the redispersions of the low surface area catalysts are proposed. The theory is applied to TiO(2)(110) supported Rh particles in the presence of carbon monoxide, and reproduces well the broad temperature, pressure, and particle size range over which the sintering and redispersion occurred in such experiments. The result also highlights the importance of the metal-carbonyl complexes as monomers for Ostwald ripening and disintegration of supported metal catalysts in the presence of CO. PMID:23272702

  16. Control of Structure in Conventional Friction Stir Welds through a Kinematic Theory of Metal Flow

    NASA Technical Reports Server (NTRS)

    Rubisoff, H.A.; Schneider, J.A.; Nunes, A.C.

    2009-01-01

    In friction stir welding (FSW), a rotating pin is translated along a weld seam so as to stir the sides of the seam together. Metal is prevented from flowing up the pin, which would result in plowing/cutting instead of welding, by a shoulder on the pin. In conventional FSW, the weld metal rests on an "anvil", which supports the heavy "plunge" load on the tool. In this study, both embedded tungsten wires along and copper plating on the faying surfaces were used to trace the flow of AA2219 weld metal around the C-FSW tool. The effect of tool rotational speed, travel speed, plunge load, and pin thread pitch on the resulting weld metal flow was evaluated. Plan, longitudinal, and transverse section x-ray radiographs were examined to trace the metal flow paths. The results are interpreted in terms of a kinematic theory of metal flow in FSW.

  17. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals

    USGS Publications Warehouse

    Sherman, David M.

    1987-01-01

    Electronic transitions between the Fe-Fe bonding and Fe-Fe antibonding orbitals results in the optically-induced intervalence charge transfer bands observed in the electronic spectra of mixed valence minerals. Such transitions are predicted to be polarized along the metal-metal bond direction, in agreement with experimental observations.

  18. Targeted cleavage of HIV RRE RNA by Rev-coupled transition metal chelates.

    PubMed

    Joyner, Jeff C; Cowan, J A

    2011-06-29

    A series of compounds that target reactive metal chelates to the HIV-1 Rev response element (RRE) mRNA have been synthesized. Dissociation constants and chemical reactivity toward HIV RRE RNA have been determined and evaluated in terms of reduction potential, coordination unsaturation, and overall charge associated with the metal-chelate-Rev complex. Ethylenediaminetetraacetic acid (EDTA), nitrilotriacetic acid (NTA), diethylenetriaminepentaacetic acid (DTPA), and 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) were linked to a lysine side chain of a Rev-derived peptide by either EDC/NHS or isothiocyanate coupling. The resulting chelate-Rev (EDTA-Rev, DTPA-Rev, NTA-Rev, and DOTA-Rev) conjugates were used to form coordination complexes with Fe(2+), Co(2+), Ni(2+), and Cu(2+) such that the arginine-rich Rev peptide could mediate localization of the metal chelates to the Rev peptide's high-affinity mRNA binding partner, RRE stem loop IIB. Metal complexes of the extended peptides GGH-Rev and KGHK-Rev, which also contain N-terminal peptidic chelators (ATCUN motifs), were studied for comparison. A fluorescence titration assay revealed high-affinity RRE RNA binding by all 22 metal-chelate-Rev species, with K(D) values ranging from ~0.2 to 16 nM, indicating little to no loss of RNA affinity due to the coupling of the metal chelates to the Rev peptide. Dissociation constants for binding at a previously unobserved low-affinity site are also reported. Rates of RNA modification by each metal-chelate-Rev species were determined and varied from ~0.28 to 4.9 nM/min but were optimal for Cu(2+)-NTA-Rev. Metal-chelate reduction potentials were determined and varied from -228 to +1111 mV vs NHE under similar solution conditions, allowing direct comparison of reactivity with redox thermodynamics. Optimal activity was observed when the reduction potential for the metal center was poised between those of the two principal co-reagents for metal-promoted formation of

  19. Theory of the negative magnetoresistance in magnetic metallic multilayers

    SciTech Connect

    Hood, R.Q.; Falicov, L.M. |

    1993-04-01

    The Boltzman equation is solved for a system consisting of alternating ferromagnetic normal metallic layers. The in-plane conductance of the film is calculated for two configurations: successive ferromagnetic layers aligned parallel and antiparallel to each other. Results explain the giant negative magnetoresistance encountered in these systems when an initial antiparallel arrangement is changed into a parallel configuration by application of an extemal magnetic field. The calculation depends on geometric parameters (the thicknesses of the layers); intrinsic metal parameters (number of conduction electrons, magnetization and effective masses in the layers); bulk sample properties (conductivity relaxation times); and interface scattering properties (diffuse scattering versus potential scattering at the interfaces). It is found that a large negative magnetoresistance requires, in general, considerable asymmetry in the interface scattering for the two spin orienmtions. All qualitative features of the experiments are reproduced. Quantitative agreement can be achieved with sensible values of the parameters. The effect can be conceptually explained based on considerations of phase-space availability for an electron of a given spin orientation as it travels through the multilayer sample in the various configurations and traverses the interfaces.

  20. Phenomenological theory of bulk diffusion in metal oxides

    NASA Astrophysics Data System (ADS)

    Chuvil'deev, V. N.; Smirnova, E. S.

    2016-07-01

    Phenomenological description of bulk diffusion in oxide ceramics has been proposed. Variants of vacancy and vacancy-free diffusion models have been considered. In the vacancy models, ion migration is described as a fluctuation with the formation of a "liquid corridor," along which the diffusion ion transport in a "melt" is performed, or, as a fluctuation with the formation of an "empty corridor," in which the ion motion proceeds without activation. The vacancy-free model considers a fluctuation with the formation of a spherical liquid region whose sizes correspond to the first coordination sphere. It has been shown that both the vacancy models work in cubic metal oxides and the vacancy-free model is effective for describing diffusion in oxides having a noncubic structure. Detailed comparison of the models developed has been performed. It has been shown that the values of the activation energies for diffusion of metal and oxygen ions agree with the published data on bulk diffusion in stoichiometric oxide ceramics.

  1. Steam Reforming on Transition-metal Carbides from Density-functional Theory

    SciTech Connect

    Vojvodic, Aleksandra

    2012-05-11

    A screening study of the steam reforming reaction on clean and oxygen covered early transition-metal carbides surfaces is performed by means of density-functional theory calculations. It is found that carbides provide a wide spectrum of reactivities, from too reactive via suitable to too inert. Several molybdenum-based systems are identified as possible steam reforming catalysts. The findings suggest that carbides provide a playground for reactivity tuning, comparable to the one for pure metals.

  2. Density functional plus dynamical mean-field theory of the metal-insulator transition in early transition-metal oxides

    NASA Astrophysics Data System (ADS)

    Dang, Hung T.; Ai, Xinyuan; Millis, Andrew J.; Marianetti, Chris A.

    2014-09-01

    The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite transition-metal oxides of the form ABO3 with a rare-earth ion A =Sr, La, Y and transition metal B =Ti, V, Cr. The correlated subspace is constructed from atomiclike d orbitals defined using maximally localized Wannier functions derived from the full p-d manifold; for comparison, results obtained using a projector method are also given. Paramagnetic DFT + DMFT computations using full charge self-consistency along with the standard "fully localized limit" (FLL) double counting are shown to incorrectly predict that LaTiO3, YTiO3, LaVO3, and SrMnO3 are metals. A more general examination of the dependence of physical properties on the mean p-d energy splitting, the occupancy of the correlated d states, the double-counting correction, and the lattice structure demonstrates the importance of charge-transfer physics even in the early transition-metal oxides and elucidates the factors underlying the failure of the standard approximations. If the double counting is chosen to produce a p-d splitting consistent with experimental spectra, single-site dynamical mean-field theory provides a reasonable account of the materials properties. The relation of the results to those obtained from "d-only" models in which the correlation problem is based on the frontier orbital p-d antibonding bands is determined. It is found that if an effective interaction U is properly chosen the d-only model provides a good account of the physics of the d1 and d2 materials.

  3. Analysis of metal-matrix composite structures. I - Micromechanics constitutive theory. II - Laminate analyses

    NASA Technical Reports Server (NTRS)

    Arenburg, R. T.; Reddy, J. N.

    1991-01-01

    The micromechanical constitutive theory is used to examine the nonlinear behavior of continuous-fiber-reinforced metal-matrix composite structures. Effective lamina constitutive relations based on the Abouli micromechanics theory are presented. The inelastic matrix behavior is modeled by the unified viscoplasticity theory of Bodner and Partom. The laminate constitutive relations are incorporated into a first-order deformation plate theory. The resulting boundary value problem is solved by utilizing the finite element method. Attention is also given to computational aspects of the numerical solution, including the temporal integration of the inelastic strains and the spatial integration of bending moments. Numerical results the nonlinear response of metal matrix composites subjected to extensional and bending loads are presented.

  4. Reactor target from metal chromium for "pure" high-intensive artificial neutrino source

    NASA Astrophysics Data System (ADS)

    Gavrin, V. N.; Kozlova, Yu. P.; Veretenkin, E. P.; Logachev, A. V.; Logacheva, A. I.; Lednev, I. S.; Okunkova, A. A.

    2016-03-01

    The paper presents the first results of development of manufacturing technology of metallic chromium targets from highly enriched isotope 50Cr for irradiation in a high flux nuclear reactor to obtain a compact high intensity neutrino source with low content of radionuclide impurities and minimum losses of enriched isotope. The main technological stages are the hydrolysis of chromyl fluoride, the electrochemical reduction of metallic chromium, the hot isostatic pressing of chromium powder and the electrical discharge machining of chromium bars. The technological stages of hot isostatic pressing of chromium powder and of electrical discharge machining of Cr rods have been tested.

  5. A ROTATING METAL BAND TARGET FOR PION PRODUCTION AT MUON COLLIDERS.

    SciTech Connect

    KING,B.J.; SIMOS,N.; WEGGEL,R.V.; MOKHOV,N.V.

    2002-01-18

    A conceptual design is presented for a high power pion production target for muon colliders that is based on a rotating metal band. Three candidate materials are considered for the target band: inconel alloy 718, titanium alloy 6Al-4V grade 5 and nickel. A pulsed proton beam tangentially intercepts a chord of the target band that is inside a 20 Tesla tapered solenoidal magnetic pion capture channel similar to designs previously considered for muon colliders and neutrino factories. The target band has a radius of 2.5 meters and is continuously rotated at approximately 1 m/s to carry heat away from the production region and through a water cooling tank. The mechanical layout and cooling setup of the target are described, including the procedure for the routine replacement of the target band. A rectangular band cross section is assumed, optionally with I-beam struts to enhance stiffness and minimize mechanical vibrations. Results are presented from realistic MARS Monte Carlo computer simulations of the pion yield and energy deposition in the target and from ANSYS finite element calculations for the corresponding shock heating stresses. The target scenario is found to perform satisfactorily and with conservative safety margins for multi-MW pulsed proton beams.

  6. Tomonaga-Luttinger liquid theory for metallic fullurene polymers

    NASA Astrophysics Data System (ADS)

    Yoshioka, Hideo; Shima, Hiroyuki; Noda, Yusuke; Ono, Shota; Ohno, Kaoru

    2016-04-01

    We investigate the low energy behavior of local density of states in metallic C60 polymers theoretically. The multichannel bosonization method is applied to electronic band structures evaluated from first-principles calculation, by which the effects of electronic correlation and nanoscale corrugation in the atomic configuration are fully taken into account. We obtain a closed-form expression for the power-law anomalies in the local density of states, which successfully describes the experimental observation on the C60 polymers in a quantitative manner. An important implication from the closed-form solution is the existence of an experimentally unobserved crossover at nearly a hundred milli-electron volts, beyond which the power-law exponent of the C60 polymers should change significantly.

  7. Dynamical mean-field theory for transition metal dioxide molecules

    NASA Astrophysics Data System (ADS)

    Lin, Nan; Zgid, Dominika; Marianetti, Chris; Reichman, David; Millis, Andrew

    2012-02-01

    The utility of the dynamical mean-field approximation in quantum chemistry is investigated in the context of transition metal dioxide molecules including TiO2 and CrO2. The choice of correlated orbitals and correlations to treat dynamically is discussed. The dynamical mean field solutions are compared to state of the art quantum chemical calculations. The dynamical mean-field method is found to capture about 50% of the total correlation energy, and to produce very good results for the d-level occupancies and magnetic moments. We also present the excitation spectrum in these molecules which is inaccessible in many wave-function based methods. Conceptual and technical difficulties will be outlined and discussed.

  8. THERMAL HYDRAULIC ANALYSIS OF A LIQUID-METAL-COOLED NEUTRON SPALLATION TARGET

    SciTech Connect

    W. GREGORY; R. MARTIN; T. VALACHOVIC

    2000-07-01

    We have carried out numerical simulations of the thermal hydraulic behavior of a neutron spallation target where liquid metal lead-bismuth serves as both coolant and as a neutron spallation source. The target is one of three designs provided by the Institute of Physics and Power Engineering (IPPE) in Russia. This type of target is proposed for Accelerator-driven Transmutation of Waste (ATW) to eliminate plutonium from hazardous fission products. The thermal hydraulic behavior was simulated by use of a commercial CFD computer code called CFX. Maximum temperatures in the diaphragm window and in the liquid lead were determined. In addition the total pressure drop through the target was predicted. The results of the CFX analysis were close to those results predicted by IPPE in their preliminary analysis.

  9. Estimating Magnetic Polarizability Tensor of Buried Metallic Targets for Land Mine Clearance

    NASA Astrophysics Data System (ADS)

    Dekdouk, B.; Marsh, L. A.; Armitage, D. W.; Peyton, A. J.

    This chapter addresses the problem of identifying metallic objects in buried land mines and discriminating them from clutter using low-frequency electromagnetic induction (EMI) techniques. From dipolar fields, the magnetic polarizability tensor extracted from the target response can be used as a basis for identification. Here, a deterministic nonlinear optimization method is presented to estimate target polarizability matrix and location by fitting a dipole model to EMI data collected above target in a least squares sense. Using finite element simulated data with added synthetic low-frequency noise (10 dB SNR), results show initial guess misestimating target position with few centimeters in the transversal (x, y) plane can be corrected very close to the true location. The method is also able to estimate the polarizability tensor to within 12 % error of the true tensor.

  10. An RCT study to evaluate a targeted, theory driven healthy eating leaflet.

    PubMed

    Baker, Holly J; Butler, Laurie T; Chambers, Stephanie A; Traill, W Bruce; Lobb, Alexandra E; Herbert, Georgia

    2010-12-01

    A theory based healthy eating leaflet was evaluated against an existing publicly available standard leaflet. The intervention leaflet was designed to encourage healthy eating in 18-30 year olds and was developed by modifying an existing British Nutrition Foundation leaflet. The intervention leaflet targeted attitudes and self-efficacy. Participants (n = 104) were randomly assigned either to the intervention, Foundation or a local food leaflet control condition. Cognitions were measured pre-intervention, immediately after reading the corresponding leaflet, and once again at two weeks follow-up. Critically, intentions to eat healthily were significantly greater at follow-up in the Intervention group compared to the other two groups, with the former leaflet also being perceived as more persuasive. The Intervention group also showed evidence of healthier eating at two weeks compared to the other two groups. Collectively the results illustrate the utility of a targeted theory-based approach. PMID:20970233

  11. Morphology of meteoroid and space debris craters on LDEF metal targets

    NASA Technical Reports Server (NTRS)

    Love, S. G.; Brownlee, D. E.; King, N. L.; Hoerz, F.

    1994-01-01

    We measured the depths, average diameters, and circularity indices of over 600 micrometeoroid and space debris craters on various metal surfaces exposed to space on the Long Duration Exposure Facility (LDEF) satellite, as a test of some of the formalisms used to convert the diameters of craters on space-exposed surfaces into penetration depths for the purpose of calculating impactor sizes or masses. The topics covered include the following: targe materials orientation; crater measurements and sample populations; effects of oblique impacts; effects of projectile velocity; effects of crater size; effects of target hardness; effects of target density; and effects of projectile properties.

  12. Theory of ordering transformations in metals and minerals

    SciTech Connect

    Lindsey, T.F. . Dept. of Materials Science and Mineral Engineering Lawrence Berkeley Lab., CA )

    1991-07-01

    This dissertation presents an investigation of ordering in FCC based systems using the pair potential approximation in the ground state and mean field limits. The theoretical approach is used to explain the occurrence of observed equilibrium phases and characteristics of thermodynamic instabilities, in particular, spinodal ordering and decomposition. It is shown that the stability of non-integer domain sizes in long period superstructures such as Al{sub 3}Ti and Ag{sub 3}Mg may result from the tendency of a system to reduce the number of non-dominant ordering waves, thus producing domain sizes that have rational fraction form n/m. This conclusion is used to explain the domain size stability with respect to variations in temperature and electron concentration. The cation ordering in the precipitate phases in calcite and dolomite is analyzed by analogy with ordering in FCC based metals. The ordered phases in calcite and dolomite are shown to be consistent with pair potential minima at {l brace}100{r brace} and {l brace}1/2, 1/2, 1/2{r brace} positions in reciprocal space respectively. 32 refs., 6 figs.

  13. Changes in the emission properties of metallic targets upon exposure to repetitively pulsed laser radiation

    NASA Astrophysics Data System (ADS)

    Konov, V. I.; Pimenov, S. M.; Prokhorov, A. M.; Chapliev, N. I.

    1988-02-01

    A scanning electron microscope and a repetitively pulsed CO2 laser are used to reveal the relationships which govern the correlation of the transforming metal surface microrelief with the emission of charged particles and the surface luminescence upon exposure to multipulse laser focusing. It is shown that the effect of sorption and laser-stimulated desorption on the emission signals can manifest itself in different ways depending on the current oscillation mode in the target-vacuum chamber circuit.

  14. Sensor Reliability Evaluation Scheme for Target Classification Using Belief Function Theory

    PubMed Central

    Zhu, Jing; Luo, Yupin; Zhou, Jianjun

    2013-01-01

    In the target classification based on belief function theory, sensor reliability evaluation has two basic issues: reasonable dissimilarity measure among evidences, and adaptive combination of static and dynamic discounting. One solution to the two issues has been proposed here. Firstly, an improved dissimilarity measure based on dualistic exponential function has been designed. We assess the static reliability from a training set by the local decision of each sensor and the dissimilarity measure among evidences. The dynamic reliability factors are obtained from each test target using the dissimilarity measure between the output information of each sensor and the consensus. Secondly, an adaptive combination method of static and dynamic discounting has been introduced. We adopt Parzen-window to estimate the matching degree of current performance and static performance for the sensor. Through fuzzy theory, the fusion system can realize self-learning and self-adapting with the sensor performance changing. Experiments conducted on real databases demonstrate that our proposed scheme performs better in target classification under different target conditions compared with other methods. PMID:24351632

  15. Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.

    PubMed

    Deringer, Volker L; Wang, Ai; George, Janine; Dronskowski, Richard; Englert, Ulli

    2016-09-21

    The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds. PMID:27513896

  16. Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory

    NASA Technical Reports Server (NTRS)

    Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John

    1993-01-01

    The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.

  17. Flat sheet metal girders with very thin metal web. Part I : general theories and assumptions

    NASA Technical Reports Server (NTRS)

    Wagner, Herbert

    1931-01-01

    The object of this report was to develop the structural method of sheet metal girders and should for that reason be considered solely from this standpoint. The ensuing methods were based on the assumption of the infinitely low stiffness in bending of the metal web. This simplifies the basis of calculations to such an extent that many questions of great practical importance can be examined which otherwise cannot be included in any analysis of the bending stiffness of the buckled plate. This report refers to such points as the safety in buckling of uprights to the effect of bending flexibility of spars, to spars not set parallel, etc.

  18. Quantitative treatment of the creep of metals by dislocation and rate-process theories

    NASA Technical Reports Server (NTRS)

    Nowick, A S; Machlin, E S

    1946-01-01

    An equation for the steady-state rate of creep has been derived by applying the theory of dislocations to the creep of pure metals. The form of this equation is in agreement with empirical equations describing creep rates. The theory was also used to predict the dependence of steady-state rate of creep on physical constants of the material and good agreement was obtained with data in the literature for pure annealed metals. The rate of creep was found to decrease with increasing modulus of rigidity. This relation suggest that one of the requirements for a heat-resisting alloy is that its matrix be a metal that has a high modulus of rigidity and therefore a high modulus of elasticity.

  19. Perturbation theory of liquid-metal surfaces: The importance of the self-energy

    NASA Astrophysics Data System (ADS)

    Foiles, S. M.; Ashcroft, N. W.

    1984-12-01

    A model for the surface tension and density profile of simple liquid metals is presented. It is based on second-order perturbation theory in the electron-ion pseudopotential about the inhomogeneous electron gas at a jellium surface. The pair correlations in the ion fluid are computed using hard-sphere perturbation theory. The model yields good agreement with the experimental surface tensions of the alkali metals. For the polyvalent metals it is shown that it is essential to include the position-dependent self-energy of the ions, a quantity that is fortuitously small in the monovalent systems. To obtain such self-energies, very accurate values of the response function of the inhomogeneous electron gas are required.

  20. A ROTATING METAL BAND TARGET FOR PION PRODUCTION AT NEUTRINO FACTORIES AND MUON COLLIDERS.

    SciTech Connect

    KING, B.J.; SIMOS, N.; WEGGEL, R.V.; MOKHOV, N.V.

    2001-06-18

    A conceptual design is presented for a high power pion production target for neutrino factories and muon colliders that is based on a rotating metal band of either inconel alloy 718, titanium alloy 6AL4V grade 5 or nickel. The band is 5 meters in diameter and is tangentially intercepted by a pulsed proton beam inside a 20 Tesla tapered solenoidal magnetic pion capture channel. The mechanical layout and cooling setup of the target are summarized and results are presented from realistic MARS and ANSYS computer simulations of pion yields, energy depositions and shock heating stresses. The target scenario is predicted to perform satisfactorily and with conservative safety margins for multi-megawatt pulsed proton beams.

  1. Demonstration of {sup 99}MO production using LEU metal-foil targets in the cintichem process.

    SciTech Connect

    Vandegrift, G. F.; Conner, C.; Hofman, G. L.; Snelgrove, J. L.; Mutalib, A.; Purwadi, B.; Adang, H. G.; Hotman, L.; Kadarisman, Sukmana, A.; Dicky, T. J.; Sriyono, Suripto, A.; Lutfi, D.; Amin; Basiran, A.; Gogo, A.; Sarwani; Taryo, T.

    1999-09-30

    In March and September 1999, demonstrations of the irradiation, disassembly, and processing of LEU metal foil targets were performed in the Indonesian BATAN PUSPIPTEK Facilities. These demonstrations showed that (1) irradiation and disassembly can be performed so that the uranium foil can be easily removed from the target body, and (2) with only minor changes to the current process, the LEU foil can produce yield and purity of the {sup 99}Mo product at least as great as that obtained with the HEU target. Further, because of these modifications, two hours are cut from the processing time, and the liquid waste volume is reduced. Results of these demonstrations will be presented along with conclusions and plans for future work.

  2. Preparation of mixed metal thin films by a PVD method using several kinds of powder targets

    NASA Astrophysics Data System (ADS)

    Suda, Yoshiaki; Kawasaki, Hiroharu; Ohshima, Tamiko; Yagyu, Yoshihito; Ihara, Takeshi; Yamauchi, Makiko; Plasma process; application Team

    2015-09-01

    Bismuth iron garnet (Bi3Fe5O12) and aluminum doped zinc oxide (AZO) thin films were prepared by a physical vapor deposition method using mixed metal powder targets. The X-ray powder diffraction and X-ray photoelectron spectroscopy results suggest that crystalline thin films can be prepared using powder targets with quality similar to that of the films prepared using bulk targets. Bi3Fe5O12 films prepared using the pulsed laser deposition method were Bi rich, which may be due to the lower melting temperature of Bi (544 K) compared with that of Fe (1811 K). The mean transparency and resistivity of the AZO films prepared by the sputtering method were approximately 79%-84% and 0.5 - 1.4 ohm/cm, respectively.

  3. Asymmetric partitioning of metals among cluster anions and cations generated via laser ablation of mixed aluminum/Group 6 transition metal targets.

    PubMed

    Waller, Sarah E; Mann, Jennifer E; Jarrold, Caroline Chick

    2013-02-28

    While high-power laser ablation of metal alloys indiscriminately produces gas-phase atomic ions in proportion to the abundance of the various metals in the alloy, gas-phase ions produced by moderate-power laser ablation sources coupled with molecular beams are formed by more complicated mechanisms. A mass spectrometric study that directly compares the mass distributions of cluster anions and cations generated from laser ablation of pure aluminum, an aluminum/molybdenum mixed target, and an aluminum/tungsten mixed target is detailed. Mass spectra of anionic species generated from the mixed targets showed that both tungsten and molybdenum were in higher abundance in the negatively charged species than in the target material. Mass spectra of the cationic species showed primarily Al(+) and aluminum oxide and hydroxide cluster cations. No molybdenum- or tungsten-containing cluster cations were definitively assigned. The asymmetric distribution of aluminum and Group 6 transition metals in cation and anion cluster composition is attributed to the low ionization energy of atomic aluminum and aluminum suboxide clusters. In addition, the propensity of both molybdenum and tungsten to form metal oxide cluster anions under the same conditions that favor metallic aluminum cluster anions is attributed to differences in the optical properties of the surface oxide that is present in the metal powders used to prepare the ablation targets. Mechanisms of mixed metal oxide clusters are considered. PMID:23413829

  4. First principles theory of metal/oxide and metal/ferroelectric interfaces: Towards an integrated design

    NASA Astrophysics Data System (ADS)

    Nunez, Matias

    The current limits of semiconductor electronics and the challenges for future developments involve the continuous shrinking of the physical dimensions of the devices and the attainment of higher speeds. The drive to produce smaller devices has forced the current research towards the rethinking of electronic phenomena in terms of the individual microscopic component that dominate the quantum effects at the nanoscale. Therefore, it becomes fundamental to be able to obtain a detailed atomistic description of the physical properties of the systems in order to understand fully and manipulate their electronic and response properties. Using calculations from first principles, I will discussthe interplay between structure and functionality at metal-insulator interfaces, where the effects of nanoscale dimensions and scaling are extremely important for the design of efficient and performing electronic devices. Using the paradigmatic example of the junctions between various metals (Ag, Pd, Pt, Ni, Cu, Al) and binary alkaline earth crystalline oxides (BaO, CaO and SrO) and ferroelectric thin films (BaTiO3) I will demonstrate that it is possible to tune the electronic properties of the systems by manipulating the nanoscale structure of the interface. I will start by demonstrating that it is possible to tune the Schottky barrier height between a metal and an insulator such as BaO in a very broad range of values by manipulating the metal at the interface, and elucidate the role of the relative overlap in the density of states of the different components in determining the band alignment. This will allow meto state a modified Schottky-Mott rule for this class of metal-insulator heterojunctions. I have elucidated the nanoscale organization and local polarization in ferroelectric thin films sandwiched between metallic contacts. The profile of the local polarization for different film thicknesses unveils a peculiar spatial pattern of atomic layers with uncompensated dipoles in what

  5. Phishing for suitable targets in the Netherlands: routine activity theory and phishing victimization.

    PubMed

    Leukfeldt, E Rutger

    2014-08-01

    This article investigates phishing victims, especially the increased or decreased risk of victimization, using data from a cybercrime victim survey in the Netherlands (n=10,316). Routine activity theory provides the theoretical perspective. According to routine activity theory, several factors influence the risk of victimization. A multivariate analysis was conducted to assess which factors actually lead to increased risk of victimization. The model included background and financial data of victims, their Internet activities, and the degree to which they were "digitally accessible" to an offender. The analysis showed that personal background and financial characteristics play no role in phishing victimization. Among eight Internet activities, only "targeted browsing" led to increased risk. As for accessibility, using popular operating systems and web browsers does not lead to greater risk, while having up-to-date antivirus software as a technically capable guardian has no effect. The analysis showed no one, clearly defined group has an increased chance of becoming a victim. Target hardening may help, but opportunities for prevention campaigns aimed at a specific target group or dangerous online activities are limited. Therefore, situational crime prevention will have to come from a different angle. Banks could play the role of capable guardian. PMID:25080013

  6. Thermophysical properties of simple liquid metals: A brief review of theory

    NASA Technical Reports Server (NTRS)

    Stroud, David

    1993-01-01

    In this paper, we review the current theory of the thermophysical properties of simple liquid metals. The emphasis is on thermodynamic properties, but we also briefly discuss the nonequilibrium properties of liquid metals. We begin by defining a 'simple liquid metal' as one in which the valence electrons interact only weakly with the ionic cores, so that the interaction can be treated by perturbation theory. We then write down the equilibrium Hamiltonian of a liquid metal as a sum of five terms: the bare ion-ion interaction, the electron-electron interaction, the bare electron-ion interaction, and the kinetic energies of electrons and ions. Since the electron-ion interaction can be treated by perturbation, the electronic part contributes in two ways to the Helmholtz free energy: it gives a density-dependent term which is independent of the arrangement of ions, and it acts to screen the ion-ion interaction, giving rise to effective ion-ion pair potentials which are density-dependent, in general. After sketching the form of a typical pair potential, we briefly enumerate some methods for calculating the ionic distribution function and hence the Helmholtz free energy of the liquid: monte Carlo simulations, molecular dynamics simulations, and thermodynamic perturbation theory. The final result is a general expression for the Helmholtz free energy of the liquid metal. It can be used to calculate a wide range of thermodynamic properties of simple metal liquids, which we enumerate. They include not only a range of thermodynamic coefficients of both metals and alloys, but also many aspects of the phase diagram, including freezing curves of pure elements and phase diagrams of liquid alloys (including liquidus and solidus curves). We briefly mention some key discoveries resulting from previous applications of this method, and point out that the same methods work for other materials not normally considered to be liquid metals (such as colloidal suspensions, in which the

  7. Characterization of high-current electron beam interaction with metal targets

    SciTech Connect

    An, W.; Krasik, Ya. E.; Fetzer, R.; Bazylev, B.; Mueller, G.; Weisenburger, A.; Bernshtam, V.

    2011-11-01

    The process of electron beam interaction with metal targets was characterized using electrical and optical diagnostics. Electron beams with current density of 5-10 A/cm{sup 2}, electron energy up to 120 keV, pulse duration up to 200 {mu}s, and cross-sectional area of 8-30 cm{sup 2} at the target surface were generated by GESA I and GESA II facilities. Streak imaging of the target surface specular reflectivity was used to determine the onset of melting and re-solidification of the target surface. Using time- and space-resolved schlieren imaging, the evolution of surface irregularities was studied. Experimental and numerical investigations of the neutral flow evaporated from the target surface showed a neutral density of {approx}10{sup 19} cm{sup -3} in the vicinity of the target and neutral velocities up to 2 x 10{sup 5} cm/s. Framing and streak images of visible light emission were used to study the temporal evolution of the target surface plasma and vapors. Time- and space-resolved spectroscopy was applied to determine the surface plasma density and temperature, which were found to be {approx}10{sup 14} cm{sup -3} and {<=}1 eV, respectively. Because of this small plasma density, electric fields in the plasma sheath are not sufficient to cause electrohydrodynamic instability of the liquid target surface. However, hydrodynamic instabilities due to the intense neutral flow observed in experimental and numerical studies are likely to be responsible for the growth of wavelike irregularities.

  8. Coordination of trivalent metal cations to peptides: results from IRMPD spectroscopy and theory.

    PubMed

    Prell, James S; Flick, Tawnya G; Oomens, Jos; Berden, Giel; Williams, Evan R

    2010-01-21

    Structures of trivalent lanthanide metal cations La(3+), Ho(3+), and Eu(3+) with deprotonated Ala(n) (n = 2-5) or Leu-enk (Tyr-Gly-Gly-Phe-Leu) are investigated with infrared multiple photon dissociation (IRMPD) spectroscopy between 900 and 1850 cm(-1) and theory. In all of these complexes, a salt bridge is formed in which the metal cation coordinates to the carboxylate group of the peptide, resulting in a limited conformational space and many sharp IRMPD spectral bands. The IRMPD spectra clearly indicate that all carbonyl groups solvate the metal cation in each of the Ala(n) complexes. Due to strong vibrational coupling between the carbonyl groups, a sharp, high-energy amide I band due to in-phase stretching of all of the amide carbonyl groups bound to the metal cation is observed that is separated by approximately 50 cm(-1) from a strong, lower-energy amide I band. This extent of carbonyl coupling, which is sometimes observed in condensed-phase peptide and protein IR spectroscopy, has not been reported in IRMPD spectroscopy studies of other cationized peptide complexes. Intense bands due to carbonyl groups not associated with the metal cation are observed for Leu-enk complexes, indicating that a side chain group, such as the Tyr or Phe aromatic ring, prevents complete carbonyl coordination of the metal cation. Substitution of smaller lanthanide cations for La(3+) in these peptide complexes results only in minor structural changes consistent with the change in metal cation size. These are the first IRMPD spectra reported for lanthanide metal cationized peptides, and comparison to previously reported protonated and alkali metal or alkaline earth metal cationized peptide complexes reveals many trends consistent with the higher charge state of the lanthanide cations. PMID:19950916

  9. Improving Targeting of Metal-Phenolic Capsules by the Presence of Protein Coronas.

    PubMed

    Ju, Yi; Dai, Qiong; Cui, Jiwei; Dai, Yunlu; Suma, Tomoya; Richardson, Joseph J; Caruso, Frank

    2016-09-01

    Particles adsorb proteins when they enter a physiological environment; this results in a surface coating termed a "protein corona". A protein corona can affect both the properties and functionalities of engineered particles. Here, we prepared hyaluronic acid (HA)-based capsules through the assembly of metal-phenolic networks (MPNs) and engineered their targeting ability in the absence and presence of protein coronas by varying the HA molecular weight. The targeting ability of the capsules was HA molecular weight dependent, and a high HA molecular weight (>50 kDa) was required for efficient targeting. The specific interactions between high molecular weight HA capsules and receptor-expressing cancer cells were negligibly affected by the presence of protein coronas, whereas nonspecific capsule-cell interactions were significantly reduced in the presence of a protein corona derived from human serum. Consequently, the targeting specificity of HA-based MPN capsules was enhanced due to the formation of a protein corona. This study highlights the significant and complex roles of a protein corona in biointeractions and demonstrates how protein coronas can be used to improve the targeting specificity of engineered particles. PMID:27560314

  10. A brief perspective on the diverging theories of lymphatic targeting with colloids.

    PubMed

    Siram, Karthik; Marslin, Gregory; Raghavan, Chellan Vijaya; Balakumar, Krishnamoorthy; Rahman, Habibur; Franklin, Gregory

    2016-01-01

    For targeted delivery of colloids to the lymphatic system, the colloids should efficiently reach and remain in the lymphatics for a considerable period of time. As per the current knowledge, diffusion and phagocytosis are the two mechanisms through which colloids reach the lymphatic system. Several parameters including particle size and charge have been shown to affect the direct uptake of colloids by the lymphatic system. Although many researchers attached ligands on the surface of colloids to promote phagocytosis-mediated lymphatic delivery, another school of thought suggests avoidance of phagocytosis by use of carriers like polyethylene glycol (PEG)ylated colloids to impart stealth attributes and evade phagocytosis. In this perspective, we weigh up the paradoxical theories and approaches available in the literature to draw conclusions on the conditions favorable for achieving efficient lymphatic targeting of colloids. PMID:27366065

  11. Michel Borghini as a Mentor and Father of the Theory of Polarization in Polarized Targets

    NASA Astrophysics Data System (ADS)

    de Boer, Wim

    2016-02-01

    This paper is a contribution to the memorial session for Michel Borghini at the Spin 2014 conference in Bejing, honoring his pivotal role for the development of polarized targets in high energy physics. Borghini proposed for the first time the correct mechanism for dynamic polarization in polarized targets using organic materials doped with free radicals. In these amorphous materials the spin levels are broadened by spin-spin interactions and g-factor anisotropy, which allows a high dynamic polarization of nuclei by cooling of the spin-spin interaction reservoir. In this contribution I summarize the experimental evidence for this mechanism. These pertinent experiments were done at CERN in the years 1971 - 1974, when I was a graduate student under the guidance of Michel Borghini. I finish by shortly describing how Borghini’s spin temperature theory is now applied in cancer therapy.

  12. A brief perspective on the diverging theories of lymphatic targeting with colloids

    PubMed Central

    Siram, Karthik; Marslin, Gregory; Raghavan, Chellan Vijaya; Balakumar, Krishnamoorthy; Rahman, Habibur; Franklin, Gregory

    2016-01-01

    For targeted delivery of colloids to the lymphatic system, the colloids should efficiently reach and remain in the lymphatics for a considerable period of time. As per the current knowledge, diffusion and phagocytosis are the two mechanisms through which colloids reach the lymphatic system. Several parameters including particle size and charge have been shown to affect the direct uptake of colloids by the lymphatic system. Although many researchers attached ligands on the surface of colloids to promote phagocytosis-mediated lymphatic delivery, another school of thought suggests avoidance of phagocytosis by use of carriers like polyethylene glycol (PEG)ylated colloids to impart stealth attributes and evade phagocytosis. In this perspective, we weigh up the paradoxical theories and approaches available in the literature to draw conclusions on the conditions favorable for achieving efficient lymphatic targeting of colloids. PMID:27366065

  13. Surveillance theory applied to virus detection: a case for targeted discovery

    USGS Publications Warehouse

    Bogich, Tiffany L.; Anthony, Simon J.; Nichols, James D.

    2013-01-01

    Virus detection and mathematical modeling have gone through rapid developments in the past decade. Both offer new insights into the epidemiology of infectious disease and characterization of future risk; however, modeling has not yet been applied to designing the best surveillance strategies for viral and pathogen discovery. We review recent developments and propose methods to integrate viral and pathogen discovery and mathematical modeling through optimal surveillance theory, arguing for a more targeted approach to novel virus detection guided by the principles of adaptive management and structured decision-making.

  14. Density functional theory calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes

    NASA Astrophysics Data System (ADS)

    Zheng, Yongping; Xiao, Wei; Cho, Maenghyo; Cho, Kyeongjae

    2013-10-01

    Oxygen adsorption and dissociation on a pristine graphene, nitrogen doped graphene (N-graphene), and transition metal doped graphene (M-graphene) are studied with density functional theory calculations coupled with nudged elastic band (NEB) method. Four 3d transition metals (Fe, Co, Ni, and Cu) are selected as the doping atoms. The O binding energies on the Co-graphene and Ni-graphene have intermediate strength. The O2 dissociation barriers for these two types of doped graphenes are also lower than that on the pristine graphene and N-graphene. The Co and Ni doped graphenes are predicted to be promising ORR catalysts.

  15. A theory for amorphous viscoplastic materials undergoing finite deformations, with application to metallic glasses

    NASA Astrophysics Data System (ADS)

    Anand, L.; Su, C.

    2005-06-01

    This study develops a finite-deformation, Coulomb-Mohr type constitutive theory for the elastic-viscoplastic response of pressure-sensitive and plastically-dilatant isotropic materials. The constitutive model has been implemented in a finite element program, and the numerical capability is used to study the deformation response of amorphous metallic glasses. Specifically, the response of an amorphous metallic glass in tension, compression, strip-bending, and indentation is studied, and it is shown that results from the numerical simulations qualitatively capture major features of corresponding results from physical experiments available in the literature.

  16. Mott Multiferroics and Ferroelectric Metals from Dynamical Mean-Field Theory combined with Density-Functional Theory

    NASA Astrophysics Data System (ADS)

    Capone, Massimo

    2015-03-01

    Multiferroic materials, in which ferroelectricity and long-range magnetic ordering coexist, are natural candidates for applications. In this perspective, the most promising compounds are those in which the two phenomena do not simply coexist, but they influence each other through a magnetoelectric coupling. We present different applications of Density Functional Theory combined with Dynamical Mean-Field Theory in which electron-electron correlation effects are crucial in the stabilization of multiferroic behavior and in the magnetoelectric coupling. Within this wide family we can distinguish different cases. In Sr0.5Ba0.5MnO3 the multiferroic behavior is associated with a Mott insulating state in which the Mn half-filled t2g orbitals are responsible of the magnetic properties and the value of the polarization is strongly affected by the magnetic state. LiOsO3 shares the same electronic configuration with half-filled Os t2g orbitals. Despite this configuration enhances the effect of electron-electron interactions, the material remains metallic and represents a peculiar ferroelectric metal. We propose however how to turn this non-magnetic polar metal into a multiferroic through the design of a superlattice, which increases the degree of correlation, leading to Mott localization of the Os orbitals. In completely different systems, such as organic crystals like (TMTTF)2-X, strong correlations can lead to multiferroicity in organic crystals such as (TMTTF)2-X, where charge ordering promotes a polarization which is favored by an antiferromagnetic ordering. We finally discuss how strong correlations can play a major role away from half-filling when the Hund's coupling is sizable in compounds with a nominal valence of, e.g., two electrons in the three t2g orbitals. Such ``Hund's metals'' are correlated despite being far from Mott localization. This physical regime can be a fertile ground to obtain other ferroelectric metals. This work is supported by ERC/FP7 through the

  17. Metal-containing plasma-polymerized coatings for laser-fusion targets

    SciTech Connect

    Letts, S.A.; Jordan, C.W.

    1981-09-14

    Addition of metal to plastic layers in some direct drive laser fusion targets is needed to reduce electron induced fuel preheat. A plasma polymerization coating system was constructed to produce a metal seeded polymer by adding an organometallic gas to the usual trans-2-butene and hydrogen feedstocks. Since organometallic gases are highly reactive and toxic, safety is a major concern in the design of a coating system. Our coating apparatus was designed with three levels of containment to assure protection of the operator. The gas handling system has redundant valves and was designed to fail safe. Several sensor controlled interlocks assure safe operating conditions. Waste materials are collected on a specially designed cold trap. Waste disposal is accomplished by heating the traps and purging volatile products through a reactor vessel. The design, operating procedure, and safety interlocks of this novel coating system are described.

  18. Metal-molecule contacts and charge transport across monomolecular layers: measurement and theory.

    PubMed

    Kushmerick, J G; Holt, D B; Yang, J C; Naciri, J; Moore, M H; Shashidhar, R

    2002-08-19

    Charge transport studies across molecular length scales under symmetric and asymmetric metal-molecule contact conditions using a simple crossed-wire tunnel junction technique are presented. It is demonstrated that oligo(phenylene ethynylene), a conjugated organic molecule, acts like a molecular wire under symmetric contact conditions, but exhibits characteristics of a molecular diode when the connections are asymmetric. To understand this behavior, we have calculated current-voltage (I-V) characteristics using extended Huckel theory coupled with a Green's function approach. The experimentally observed I-V characteristics are in excellent qualitative agreement with the theory. PMID:12190491

  19. Characteristics of flows of energetic atoms reflected from metal targets during ion bombardment

    NASA Astrophysics Data System (ADS)

    Kuzmichev, A.; Perevertaylo, V.; Tsybulsky, L.; Volpian, O.

    2016-07-01

    Particle number and energy reflection coefficients for energetic neutralized gas ions (Ar and O atoms) backscattered from metal targets during ion bombardment have been calculated using TRIM code. The energy distributions of reflected atoms are computed, too, and their dependence on the primary ion energy and the angle of ion incidence is determined. The obtained data confirm the possibility of employing energetic atoms reflection for generation of high energy neutral beams and point out to take this phenomenon into account under analysis of the ion technology for coating deposition.

  20. Cylindrical-Wave Approach for electromagnetic scattering by subsurface metallic targets in a lossy medium

    NASA Astrophysics Data System (ADS)

    Frezza, F.; Pajewski, L.; Ponti, C.; Schettini, G.; Tedeschi, N.

    2013-10-01

    An analytical solution is developed to the two-dimensional scattering problem of a plane-wave propagating in air, impinging on the interface with a dissipative soil, and interacting with a finite set of subsurface metallic targets. The Cylindrical Wave Approach is applied, the electromagnetic field scattered by the targets is expanded into cylindrical waves and use is made of the plane-wave spectrum to take into account the interaction of such waves with the planar interface between air and soil. The theoretical solution is implemented in a Fortran code. The numerical evaluation of the spectral integral relevant to reflected and transmitted cylindrical wave functions in the presence of lossy media is performed by means of Gaussian adaptive quadrature formulas. The method may return the field values in each point of the space, both in the near and far zones; moreover it may be applied for any polarization, and for arbitrary values of the cylinder sizes and positions.

  1. Irving Langmuir Prize Lecture - A predictive theory of transition metal surface catalysis

    NASA Astrophysics Data System (ADS)

    Norskov, Jens

    2015-03-01

    The lecture will outline a theory of heterogeneous catalysis that allows a detailed understanding of elementary chemical processes at transition metal surfaces and singles out the most important parameters determining catalytic activity and selectivity. It will be shown how scaling relations allow the identification of descriptors of catalytic activity and how they can be used to construct activity and selectivity maps. The maps can be used to define catalyst design rules and examples of their use will be given.

  2. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

    PubMed

    Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

    2015-01-13

    Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy. PMID:26574206

  3. Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

    NASA Astrophysics Data System (ADS)

    Bernardi, Marco; Mustafa, Jamal; Neaton, Jeffrey B.; Louie, Steven G.

    2015-06-01

    Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. We find that the relative positions of the s and d bands of noble metals regulate the energy distribution and mean free path of the HCs, and that the electron-phonon interaction controls HC energy loss and transport. Our results prescribe optimal conditions for HC generation and extraction, and invalidate previously employed free-electron-like models. Our work combines density functional theory, GW and electron-phonon calculations to provide microscopic insight into HC generation and ultrafast dynamics in noble metals.

  4. Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals.

    PubMed

    Bernardi, Marco; Mustafa, Jamal; Neaton, Jeffrey B; Louie, Steven G

    2015-01-01

    Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. We find that the relative positions of the s and d bands of noble metals regulate the energy distribution and mean free path of the HCs, and that the electron-phonon interaction controls HC energy loss and transport. Our results prescribe optimal conditions for HC generation and extraction, and invalidate previously employed free-electron-like models. Our work combines density functional theory, GW and electron-phonon calculations to provide microscopic insight into HC generation and ultrafast dynamics in noble metals. PMID:26033445

  5. Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111).

    PubMed

    Andersson, M P

    2016-07-28

    We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111). The agreement between our calculations and experimental adsorption energies ranging from 0 to 3 eV was excellent with a mean absolute deviation of 0.19 eV and a maximum deviation of 0.37 eV. Our results show that the DFT-D2 semiempirical dispersion correction can provide accurate results also for describing adsorption on metals, provided that relevant physical properties of the system are taken into account, such as shorter ranged dispersion because of screening by the conducting electrons and a lower polarizability of the core electrons in metals compared to isolated atoms. PMID:27357643

  6. Resonances and circuit theory for the interaction of metallic disks and annuli with an electromagnetic field.

    PubMed

    Chui, S T; Du, J J; Yau, S T

    2014-11-01

    To understand the nature of the electromagnetic resonances of finite metallic surfaces, we formulate a rigorous and rapidly convergent circuit theory for the interaction of a metallic disk and a metallic annulus with an electromagnetic field. Expressions for the current induced and the resonance condition are derived. A new understanding of the nature of the resonances is obtained. For half of the resonances we find a divergent electric field at the edge of the disk, even though it is smooth in shape. For the disk, we compare with previous results using vector spheroidal wave functions and found good agreement for the resonance condition. Our approach can be generalized to other finite surfaces. PMID:25493895

  7. Properties of Helium Defects in BCC and FCC Metals Investigated with Density Functional Theory

    SciTech Connect

    Zu, Xiaotao T.; Yang, Li; Gao, Fei; Peng, SM; Heinisch, Howard L.; Long, XG; Kurtz, Richard J.

    2009-08-03

    The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory (DFT). The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability of He defects in fcc metals varies, depending on local environments. The He formation energies in bcc Fe and fcc Ni at the tetrahedral and octahedral positions with and without spin polarization are investigated. It is of interest to find that the magnetism of host atoms does not directly affect the relative stabilities of He in interstitial sites in bcc Fe and fcc Ni.

  8. Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

    PubMed Central

    Bernardi, Marco; Mustafa, Jamal; Neaton, Jeffrey B.; Louie, Steven G.

    2015-01-01

    Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. We find that the relative positions of the s and d bands of noble metals regulate the energy distribution and mean free path of the HCs, and that the electron–phonon interaction controls HC energy loss and transport. Our results prescribe optimal conditions for HC generation and extraction, and invalidate previously employed free-electron-like models. Our work combines density functional theory, GW and electron–phonon calculations to provide microscopic insight into HC generation and ultrafast dynamics in noble metals. PMID:26033445

  9. Photoactivatable metal complexes: from theory to applications in biotechnology and medicine

    PubMed Central

    Smith, Nichola A.; Sadler, Peter J.

    2013-01-01

    This short review highlights some of the exciting new experimental and theoretical developments in the field of photoactivatable metal complexes and their applications in biotechnology and medicine. The examples chosen are based on some of the presentations at the Royal Society Discussion Meeting in June 2012, many of which are featured in more detail in other articles in this issue. This is a young field. Even the photochemistry of well-known systems such as metal–carbonyl complexes is still being elucidated. Striking are the recent developments in theory and computation (e.g. time-dependent density functional theory) and in ultrafast-pulsed radiation techniques which allow photochemical reactions to be followed and their mechanisms to be revealed on picosecond/nanosecond time scales. Not only do some metal complexes (e.g. those of Ru and Ir) possess favourable emission properties which allow functional imaging of cells and tissues (e.g. DNA interactions), but metal complexes can also provide spatially controlled photorelease of bioactive small molecules (e.g. CO and NO)—a novel strategy for site-directed therapy. This extends to cancer therapy, where metal-based precursors offer the prospect of generating excited-state drugs with new mechanisms of action that complement and augment those of current organic photosensitizers. PMID:23776303

  10. Phase stability in heavy f-electron metals from first-principles theory

    SciTech Connect

    Soderlind, P

    2005-11-17

    The structural phase stability of heavy f-electron metals is studied by means of density-functional theory (DFT). These include temperature-induced transitions in plutonium metal as well as pressure-induced transitions in the trans-plutonium metals Am, Cm, Bk, and Cf. The early actinides (Th-Np) display phases that could be rather well understood from the competition of a crystal-symmetry breaking mechanism (Peierls distortion) of the 5f states and electrostatic forces, while for the trans-plutonium metals (Am-Cf) the ground-state structures are governed by 6d bonding. We show in this paper that new physics is needed to understand the phases of the actinides in the volume range of about 15-30 {angstrom}{sup 3}. At these volumes one would expect, from theoretical arguments made in the past, to encounter highly complex crystal phases due to a Peierls distortion. Here we argue that the symmetry reduction associated with spin polarization can make higher symmetry phases competitive. Taking this into account, DFT is shown to describe the well-known phase diagram of plutonium and also the recently discovered complex and intriguing high-pressure phase diagrams of Am and Cm. The theory is further applied to investigate the behaviors of Bk and Cf under compression.

  11. APPLICATION OF THE HARD AND SOFT, ACIDS AND BASES (HSAB) THEORY TO TOXICANT-TARGET INTERACTIONS

    PubMed Central

    LoPachin, Richard M.; Gavin, Terrence; DeCaprio, Anthony; Barber, David S.

    2011-01-01

    Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are however discriminatory, since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acid and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this Perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

  12. Application of the Hard and Soft, Acids and Bases (HSAB) theory to toxicant--target interactions.

    PubMed

    Lopachin, Richard M; Gavin, Terrence; Decaprio, Anthony; Barber, David S

    2012-02-20

    Many chemical toxicants and/or their active metabolites are electrophiles that cause cell injury by forming covalent bonds with nucleophilic targets on biological macromolecules. Covalent reactions between nucleophilic and electrophilic reagents are, however, discriminatory since there is a significant degree of selectivity associated with these interactions. Over the course of the past few decades, the theory of Hard and Soft, Acids and Bases (HSAB) has proven to be a useful tool in predicting the outcome of such reactions. This concept utilizes the inherent electronic characteristic of polarizability to define, for example, reacting electrophiles and nucleophiles as either hard or soft. These HSAB definitions have been successfully applied to chemical-induced toxicity in biological systems. Thus, according to this principle, a toxic electrophile reacts preferentially with biological targets of similar hardness or softness. The soft/hard classification of a xenobiotic electrophile has obvious utility in discerning plausible biological targets and molecular mechanisms of toxicity. The purpose of this perspective is to discuss the HSAB theory of electrophiles and nucleophiles within a toxicological framework. In principle, covalent bond formation can be described by using the properties of their outermost or frontier orbitals. Because these orbital energies for most chemicals can be calculated using quantum mechanical models, it is possible to quantify the relative softness (σ) or hardness (η) of electrophiles or nucleophiles and to subsequently convert this information into useful indices of reactivity. This atomic level information can provide insight into the design of corroborative laboratory research and thereby help investigators discern corresponding molecular sites and mechanisms of toxicant action. The use of HSAB parameters has also been instrumental in the development and identification of potential nucleophilic cytoprotectants that can scavenge toxic

  13. Metal complexes of curcumin for cellular imaging, targeting, and photoinduced anticancer activity.

    PubMed

    Banerjee, Samya; Chakravarty, Akhil R

    2015-07-21

    damaging the cancer cells on photoactivation in visible light while being minimally toxic in darkness. In this Account, we have made an attempt to review the current status of the chemistry of metal curcumin complexes and present results from our recent studies on curcumin complexes showing remarkable in vitro photocytotoxicity. The undesirable dark toxicity of the complexes can be reduced with suitable choice of the metal and the ancillary ligands in a ternary structure. The complexes can be directed to specific subcellular organelles. Selectivity by targeting cancer cells over normal cells can be achieved with suitable ligand design. We expect that this methodology is likely to provide an impetus toward developing curcumin-based photochemotherapeutics for anticancer treatment and cure. PMID:26158541

  14. Design of antibody-functionalized carbon nanotubes filled with radioactivable metals towards a targeted anticancer therapy

    NASA Astrophysics Data System (ADS)

    Spinato, Cinzia; Perez Ruiz de Garibay, Aritz; Kierkowicz, Magdalena; Pach, Elzbieta; Martincic, Markus; Klippstein, Rebecca; Bourgognon, Maxime; Wang, Julie Tzu-Wen; Ménard-Moyon, Cécilia; Al-Jamal, Khuloud T.; Ballesteros, Belén; Tobias, Gerard; Bianco, Alberto

    2016-06-01

    In the present work we have devised the synthesis of a novel promising carbon nanotube carrier for the targeted delivery of radioactivity, through a combination of endohedral and exohedral functionalization. Steam-purified single-walled carbon nanotubes (SWCNTs) have been initially filled with radioactive analogues (i.e. metal halides) and sealed by high temperature treatment, affording closed-ended CNTs with the filling material confined in the inner cavity. The external functionalization of these filled CNTs was then achieved by nitrene cycloaddition and followed by the derivatization with a monoclonal antibody (Cetuximab) targeting the epidermal growth factor receptor (EGFR), overexpressed by several cancer cells. The targeting efficiency of the so-obtained conjugate was evaluated by immunostaining with a secondary antibody and by incubation of the CNTs with EGFR positive cells (U87-EGFR+), followed by flow cytometry, confocal microscopy or elemental analyses. We demonstrated that our filled and functionalized CNTs can internalize more efficiently in EGFR positive cancer cells.In the present work we have devised the synthesis of a novel promising carbon nanotube carrier for the targeted delivery of radioactivity, through a combination of endohedral and exohedral functionalization. Steam-purified single-walled carbon nanotubes (SWCNTs) have been initially filled with radioactive analogues (i.e. metal halides) and sealed by high temperature treatment, affording closed-ended CNTs with the filling material confined in the inner cavity. The external functionalization of these filled CNTs was then achieved by nitrene cycloaddition and followed by the derivatization with a monoclonal antibody (Cetuximab) targeting the epidermal growth factor receptor (EGFR), overexpressed by several cancer cells. The targeting efficiency of the so-obtained conjugate was evaluated by immunostaining with a secondary antibody and by incubation of the CNTs with EGFR positive cells (U87

  15. Engineered Metal-Phenolic Capsules Show Tunable Targeted Delivery to Cancer Cells.

    PubMed

    Ju, Yi; Cui, Jiwei; Sun, Huanli; Müllner, Markus; Dai, Yunlu; Guo, Junling; Bertleff-Zieschang, Nadja; Suma, Tomoya; Richardson, Joseph J; Caruso, Frank

    2016-06-13

    We engineered metal-phenolic capsules with both high targeting and low nonspecific cell binding properties. The capsules were prepared by coating phenolic-functionalized hyaluronic acid (HA) and poly(ethylene glycol) (PEG) on calcium carbonate templates, followed by cross-linking the phenolic groups with metal ions and removing the templates. The incorporation of HA significantly enhanced binding and association with a CD44 overexpressing (CD44+) cancer cell line, while the incorporation of PEG reduced nonspecific interactions with a CD44 minimal-expressing (CD44-) cell line. Moreover, high specific targeting to CD44+ cells can be balanced with low nonspecific binding to CD44- cells simply by using an optimized feed-ratio of HA and PEG to vary the content of HA and PEG incorporated into the capsules. Loading an anticancer drug (i.e., doxorubicin) into the obtained capsules resulted in significantly higher cytotoxicity to CD44+ cells but lower cytotoxicity to CD44- cells. PMID:27249228

  16. Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies.

    PubMed

    Palermo, Giulia; Magistrato, Alessandra; Riedel, Tina; von Erlach, Thibaud; Davey, Curt A; Dyson, Paul J; Rothlisberger, Ursula

    2016-06-20

    Many transition metal complexes have unique physicochemical properties that can be efficiently exploited in medicinal chemistry for cancer treatment. Traditionally, double-stranded DNA has been assumed to be the main binding target; however, recent studies have shown that nucleosomal DNA as well as proteins can act as dominant molecular binding partners. This has raised new questions about the molecular determinants that govern DNA versus protein binding selectivity, and has offered new ways to rationalize their biological activity and possible side effects. To address these questions, molecular simulations at an atomistic level of detail have been used to complement, support, and rationalize experimental data. Herein we review some relevant studies-focused on platinum and ruthenium compounds-to illustrate the power of state-of-the-art molecular simulation techniques and to demonstrate how the interplay between molecular simulations and experiments can make important contributions to elucidating the target preferences of some promising transition metal anticancer agents. This contribution aims at providing relevant information that may help in the rational design of novel drug-discovery strategies. PMID:26634638

  17. Metal ion mediated synthesis of molecularly imprinted polymers targeting tetracyclines in aqueous samples.

    PubMed

    Qu, Guorun; Zheng, Sulian; Liu, Yumin; Xie, Wei; Wu, Aibo; Zhang, Dabing

    2009-10-01

    Molecularly imprinted polymers (MIPs) prepared in water-containing systems are more appropriate as adsorption materials in analyte extraction from biological samples. However, water as a polar solvent involved in the synthesis of MIPs frequently disrupts non-covalent interactions, and causes non-specific binding. In this study Fe(2+) was used as mediator to prepare MIPs, targeting tetracyclines (TCs) of tetracycline (TC), oxytetracycline (OTC) and chlortetracycline (CTC), with TC as template molecule and methacrylic acid (MAA) as functional monomer. The subsequent binding assay indicated that Fe(2+) was responsible for substantially improved specific binding in recognition of TCs by decreasing the non-specific binding. Spectrophotometric analysis suggested the existence of the strong interactions among TC, metal ions and MAA in the mixture of methanol and water. Moreover, mass spectrometric measurements verified that Fe(2+) could bridge between TC and MAA to form a ternary complex of one TC, one Fe(2+) and four MAAs with a mass of 844.857. Furthermore, combined with molecularly imprinted solid-phase extraction (MISPE) for sample pretreatment, HPLC-UV analysis data revealed good performance of the obtained MIPs as adsorbents. The recoveries of TC, OTC and CTC in urine samples were 80.1-91.6%, 78.4-89.3% and 78.2-86.2%, respectively. This research strategy provides an example for preparation of desirable water-compatible MIPs extracting target drugs from aqueous samples by introducing metal ion as mediator into conventional polymerization system. PMID:19726243

  18. Convection in molten pool created by a concentrated energy flux on a solid metal target

    SciTech Connect

    Dikshit, B.; Zende, G. R.; Bhatia, M. S.; Suri, B. M.

    2009-08-15

    During surface evaporation of metals by use of a concentrated energy flux such as electron beam or lasers, a liquid metal pool having a very high temperature gradient is formed around the hot zone created by the beam. Due to temperature dependence of surface tension, density, and depression of the evaporating surface caused by back pressure of the emitted vapor in this molten pool, a strong convective current sets in the molten pool. A proposition is made that this convection may pass through three different stages during increase in the electron beam power depending upon dominance of the various driving forces. To confirm this, convective heat transfer is quantified in terms of dimensionless Nusselt number and its evolution with power is studied in an experiment using aluminum, copper, and zirconium as targets. These experimentally determined values are also compared to the theoretical values predicted by earlier researchers to test the validity of their assumptions and to know about the type of flow in the melt pool. Thus, conclusion about the physical characteristics of flow in the molten pool of metals could be drawn by considering the roles of surface tension and curvature of the evaporating surface on the evolution of convective heat transfer.

  19. FFLO strange metal and quantum criticality in two dimensions: Theory and application to organic superconductors

    NASA Astrophysics Data System (ADS)

    Piazza, Francesco; Zwerger, Wilhelm; Strack, Philipp

    2016-02-01

    Increasing the spin imbalance in superconductors can spatially modulate the gap by forming Cooper pairs with finite momentum. For large imbalances compared to the Fermi energy, the inhomogeneous FFLO superconductor ultimately becomes a normal metal. There is mounting experimental evidence for this scenario in two-dimensional (2D) organic superconductors in large in-plane magnetic fields; this is complemented by ongoing efforts to realize this scenario in coupled tubes of atomic Fermi gases with spin imbalance. Yet, a theory for the phase transition from a metal to an FFLO superconductor has not been developed so far and the universality class has remained unknown. Here we propose and analyze a spin imbalance driven quantum critical point between a 2D metal and an FFLO phase in anisotropic electron systems. We derive the effective action for electrons and bosonic FFLO pairs at this quantum phase transition. Using this action, we predict non-Fermi-liquid behavior and the absence of quasiparticles at a discrete set of hot spots on the Fermi surfaces. This results in strange power laws in thermodynamics and response functions, which are testable with existing experimental setups on 2D organic superconductors and may also serve as signatures of the elusive FFLO phase itself. The proposed universality class is distinct from previously known quantum critical metals and, because its critical fluctuations appear already in the pairing channel, a promising candidate for naked metallic quantum criticality over extended temperature ranges.

  20. Theory of quantum metal to superconductor transitions in highly conducting systems

    SciTech Connect

    Spivak, B.

    2010-04-06

    We derive the theory of the quantum (zero temperature) superconductor to metal transition in disordered materials when the resistance of the normal metal near criticality is small compared to the quantum of resistivity. This can occur most readily in situations in which 'Anderson's theorem' does not apply. We explicitly study the transition in superconductor-metal composites, in an swave superconducting film in the presence of a magnetic field, and in a low temperature disordered d-wave superconductor. Near the point of the transition, the distribution of the superconducting order parameter is highly inhomogeneous. To describe this situation we employ a procedure which is similar to that introduced by Mott for description of the temperature dependence of the variable range hopping conduction. As the system approaches the point of the transition from the metal to the superconductor, the conductivity of the system diverges, and the Wiedemann-Franz law is violated. In the case of d-wave (or other exotic) superconductors we predict the existence of (at least) two sequential transitions as a function of increasing disorder: a d-wave to s-wave, and then an s-wave to metal transition.

  1. Structure and role of metal clusters in a metal-organic coordination network determined by density functional theory

    NASA Astrophysics Data System (ADS)

    Svane, K. L.; Linderoth, T. R.; Hammer, B.

    2016-02-01

    We present a comprehensive theoretical investigation of the structures formed by self-assembly of tetrahydroxybenzene (THB)-derivatives on Cu(111). The THB molecule is known to dehydrogenate completely during annealing, forming a reactive radical which assembles into a close-packed structure or a porous metal-coordinated network depending on the coverage of the system. Here, we present details on how the structures are determined by density functional theory calculations, using scanning tunneling microscopy-derived information on the periodicity. The porous network is based on adatom trimers. By analysing the charge distribution of the structure, it is found that this unusual coordination motif is preferred because it simultaneously provides a good coordination of all oxygen atoms and allows for the formation of a two-dimensional network on the surface.

  2. Design of antibody-functionalized carbon nanotubes filled with radioactivable metals towards a targeted anticancer therapy.

    PubMed

    Spinato, Cinzia; Perez Ruiz de Garibay, Aritz; Kierkowicz, Magdalena; Pach, Elzbieta; Martincic, Markus; Klippstein, Rebecca; Bourgognon, Maxime; Wang, Julie Tzu-Wen; Ménard-Moyon, Cécilia; Al-Jamal, Khuloud T; Ballesteros, Belén; Tobias, Gerard; Bianco, Alberto

    2016-07-01

    In the present work we have devised the synthesis of a novel promising carbon nanotube carrier for the targeted delivery of radioactivity, through a combination of endohedral and exohedral functionalization. Steam-purified single-walled carbon nanotubes (SWCNTs) have been initially filled with radioactive analogues (i.e. metal halides) and sealed by high temperature treatment, affording closed-ended CNTs with the filling material confined in the inner cavity. The external functionalization of these filled CNTs was then achieved by nitrene cycloaddition and followed by the derivatization with a monoclonal antibody (Cetuximab) targeting the epidermal growth factor receptor (EGFR), overexpressed by several cancer cells. The targeting efficiency of the so-obtained conjugate was evaluated by immunostaining with a secondary antibody and by incubation of the CNTs with EGFR positive cells (U87-EGFR+), followed by flow cytometry, confocal microscopy or elemental analyses. We demonstrated that our filled and functionalized CNTs can internalize more efficiently in EGFR positive cancer cells. PMID:26733445

  3. Double counting in the density functional plus dynamical mean-field theory of transition metal oxides

    NASA Astrophysics Data System (ADS)

    Dang, Hung

    2015-03-01

    Recently, the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) has become a widely-used beyond-mean-field approach for strongly correlated materials. However, not only is the correlation treated in DMFT but also in DFT to some extent, a problem arises as the correlation is counted twice in the DFT+DMFT framework. The correction for this problem is still not well-understood. To gain more understanding of this ``double counting'' problem, I provide a detailed study of the metal-insulator transition in transition metal oxides in the subspace of oxygen p and transition metal correlated d orbitals using DFT+DMFT. I will show that the fully charge self-consistent DFT+DMFT calculations with the standard ``fully-localized limit'' (FLL) double counting correction fail to predict correctly materials such as LaTiO3, LaVO3, YTiO3 and SrMnO3 as insulators. Investigations in a wide range of the p- d splitting, the d occupancy, the lattice structure and the double counting correction itself will be presented to understand the reason behind this failure. I will also show that if the double counting correction is chosen to reproduce the p- d splitting consistent with experimental data, the DFT+DMFT approach can still give reasonable results in comparison with experiments.

  4. Time-domain response of a metal detector to a target buried in soil with frequency-dependent magnetic susceptibility

    NASA Astrophysics Data System (ADS)

    Das, Y.

    2006-05-01

    The work reported in this paper is a part of on-going studies to clarify how and to what extent soil electromagnetic properties affect the performance of induction metal detectors widely used in humanitarian demining. This paper studies the specific case of the time-domain response of a small metallic sphere buried in a non-conducting soil half-space with frequency-dependent complex magnetic susceptibility. The sphere is chosen as a simple prototype for the small metal parts in low-metal landmines, while soil with dispersive magnetic susceptibility is a good model for some soils that are known to adversely affect the performance of metal detectors. The included analysis and computations extend previous work which has been done mostly in the frequency domain. Approximate theoretical expressions for weakly magnetic soils are found to fit the experimental data very well, which allowed the estimation of soil model parameters, albeit in an ad hoc manner. Soil signal is found to exceed target signal (due to an aluminum sphere of radius 0.0127 m) in many cases, even for the weakly magnetic Cambodian laterite used in the experiments. How deep a buried target is detected depends on many other factors in addition to the relative strength of soil and target signals. A general statement cannot thus be made regarding detectability of a target in soil based on the presented results. However, computational results complemented with experimental data extend the understanding of the effect that soil has on metal detectors.

  5. A computational theory for the classification of natural biosonar targets based on a spike code.

    PubMed

    Müller, Rolf

    2003-08-01

    A computational theory for the classification of natural biosonar targets is developed based on the properties of an example stimulus ensemble. An extensive set of echoes (84 800) from four different foliages was transcribed into a spike code using a parsimonious model (linear filtering, half-wave rectification, thresholding). The spike code is assumed to consist of time differences (interspike intervals) between threshold crossings. Among the elementary interspike intervals flanked by exceedances of adjacent thresholds, a few intervals triggered by disjoint half-cycles of the carrier oscillation stand out in terms of resolvability, visibility across resolution scales and a simple stochastic structure (uncorrelatedness). They are therefore argued to be a stochastic analogue to edges in vision. A three-dimensional feature vector representing these interspike intervals sustained a reliable target classification performance (0.06% classification error) in a sequential probability ratio test, which models sequential processing of echo trains by biological sonar systems. The dimensions of the representation are the first moments of duration and amplitude location of these interspike intervals as well as their number. All three quantities are readily reconciled with known principles of neural signal representation, since they correspond to the centre of gravity of excitation on a neural map and the total amount of excitation. PMID:12938773

  6. A multifunctional metal-organic framework based tumor targeting drug delivery system for cancer therapy

    NASA Astrophysics Data System (ADS)

    Wang, Xiao-Gang; Dong, Zhi-Yue; Cheng, Hong; Wan, Shuang-Shuang; Chen, Wei-Hai; Zou, Mei-Zhen; Huo, Jia-Wei; Deng, He-Xiang; Zhang, Xian-Zheng

    2015-09-01

    Drug delivery systems (DDSs) with biocompatibility and precise drug delivery are eagerly needed to overcome the paradox in chemotherapy that high drug doses are required to compensate for the poor biodistribution of drugs with frequent dose-related side effects. In this work, we reported a metal-organic framework (MOF) based tumor targeting DDS developed by a one-pot, and organic solvent-free ``green'' post-synthetic surface modification procedure, starting from the nanoscale MOF MIL-101. Owing to the multifunctional surface coating, premature drug release from this DDS was prevented. Due to the pH responsive benzoic imine bond and the redox responsive disulfide bond at the modified surface, this DDS exhibited tumor acid environment enhanced cellular uptake and intracellular reducing environment triggered drug release. In vitro and in vivo results showed that DOX loaded into this DDS exhibited effective cancer cell inhibition with much reduced side effects.Drug delivery systems (DDSs) with biocompatibility and precise drug delivery are eagerly needed to overcome the paradox in chemotherapy that high drug doses are required to compensate for the poor biodistribution of drugs with frequent dose-related side effects. In this work, we reported a metal-organic framework (MOF) based tumor targeting DDS developed by a one-pot, and organic solvent-free ``green'' post-synthetic surface modification procedure, starting from the nanoscale MOF MIL-101. Owing to the multifunctional surface coating, premature drug release from this DDS was prevented. Due to the pH responsive benzoic imine bond and the redox responsive disulfide bond at the modified surface, this DDS exhibited tumor acid environment enhanced cellular uptake and intracellular reducing environment triggered drug release. In vitro and in vivo results showed that DOX loaded into this DDS exhibited effective cancer cell inhibition with much reduced side effects. Electronic supplementary information (ESI) available

  7. Facile graphene transfer directly to target substrates with a reusable metal catalyst

    NASA Astrophysics Data System (ADS)

    Mafra, D. L.; Ming, T.; Kong, J.

    2015-09-01

    High-throughput, roll-to-roll growth and transferring of high-quality, large-area chemical vapor deposited (CVD) graphene directly onto a target substrate with a reusable metal catalyst is an enabling technology for flexible optoelectronics. We explore the direct transfer via hot lamination of CVD graphene onto a flexible substrate, followed by electrochemical delamination (bubble transfer) of the graphene. The transfer method investigated here does not require any intermediate transfer layer and allows the copper to be reused, which will reduce the production cost and avoid the generation of chemical waste. Such integration is one necessary step forward toward the economical and industrial scale production of graphene. Our method bares promise in various applications. As an example, we fabricated flexible solution-gated graphene field-effect-transistors, which exhibited transconductance as high as 200 μS.High-throughput, roll-to-roll growth and transferring of high-quality, large-area chemical vapor deposited (CVD) graphene directly onto a target substrate with a reusable metal catalyst is an enabling technology for flexible optoelectronics. We explore the direct transfer via hot lamination of CVD graphene onto a flexible substrate, followed by electrochemical delamination (bubble transfer) of the graphene. The transfer method investigated here does not require any intermediate transfer layer and allows the copper to be reused, which will reduce the production cost and avoid the generation of chemical waste. Such integration is one necessary step forward toward the economical and industrial scale production of graphene. Our method bares promise in various applications. As an example, we fabricated flexible solution-gated graphene field-effect-transistors, which exhibited transconductance as high as 200 μS. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03892h

  8. Electromigration of substitutional impurities in metals: Theory and application in Al and Cu

    NASA Astrophysics Data System (ADS)

    van Ek, J.; Dekker, J. P.; Lodder, A.

    1995-09-01

    A theory describing scattering of Bloch electrons by an atom halfway along its path towards a neighboring vacancy is cast in a computationally convenient form. This allows for the computation of the electromigration wind force at the saddle-point position in an elementary diffusion step, where the cross section for Bloch electron-impurity scattering of the migrating ion is at a maximum. Results for atoms migrating into a neighboring vacancy in Al and Cu are presented The outcome is found to be consistent with experimetnal information, even though only a two-atom cluster was embedded in the host metal. it is concluded that even more realistic calculations of the electromigration wind force on substitutional impurities in metals are possible upon incorporation of the effects of local lattice deformation and charge transfer.

  9. Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

    SciTech Connect

    Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

    2013-02-01

    It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.

  10. Two-component Fermi-liquid theory - Equilibrium properties of liquid metallic hydrogen

    NASA Technical Reports Server (NTRS)

    Oliva, J.; Ashcroft, N. W.

    1981-01-01

    It is reported that the transition of condensed hydrogen from an insulating molecular crystal phase to a metallic liquid phase, at zero temperature and high pressure, appears possible. Liquid metallic hydrogen (LMH), comprising interpenetrating proton and electron fluids, would constitute a two-component Fermi liquid with both a very high component-mass ratio and long-range, species-dependent bare interactions. The low-temperature equilibrium properties of LMH are examined by means of a generalization to the case of two components of the phenomenological Landau Fermi-liquid theory, and the low-temperature specific heat, compressibility, thermal expansion coefficient and spin susceptibility are given. It is found that the specific heat and the thermal expansion coefficient are vastly greater in the liquid than in the corresponding solid, due to the presence of proton quasiparticle excitations in the liquid.

  11. Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids.

    PubMed

    Mehandzhiyski, Aleksandar Y; Riccardi, Enrico; van Erp, Titus S; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat T; Grimes, Brian A

    2015-10-01

    In this work, interactions between carboxylate ions and calcium or sodium ions are investigated via density functional theory (DFT). Despite the ubiquitous presence of these interactions in natural and industrial chemical processes, few DFT studies on these systems exist in the literature. Special focus has been placed on determining the influence of the multibody interactions (with up to 4 carboxylates and one metal ion) on an effective pair-interaction potential, such as those used in molecular mechanics (MM). Specifically, DFT calculations are employed to quantify an effective pair-potential that implicitly includes multibody interactions to construct potential energy curves for carboxylate-metal ion pairs. The DFT calculated potential curves are compared to a widely used molecular mechanics force field (OPLS-AA). The calculations indicate that multibody effects do influence the energetic behavior of these ionic pairs and the extent of this influence is determined by a balance between (a) charge transfer from the carboxylate to the metal ions which stabilizes the complex and (b) repulsion between carboxylates, which destabilizes the complex. Additionally, the potential curves of the complexes with 1 and 2 carboxylates and one counterion have been examined to higher separation distance (20 Å) by the use of relaxed scan optimization and constrained density functional theory (CDFT). The results from the relaxed scan optimization indicate that near the equilibrium distance, the charge transfer between the metal ion and the deprotonated carboxylic acid group is significant and leads to non-negligible differences between the DFT and MM potential curves, especially for calcium. However, at longer separation distances the MM calculated interaction potential functions converge to those calculated with CDFT, effectively indicating the approximate domain of the separation distance coordinate where charge transfer between the ions is occurring. PMID:26331433

  12. Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

    PubMed Central

    2015-01-01

    A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

  13. Micro-hardness measurement and micro-structure characterization of T91 weld metal irradiated in SINQ Target-3

    NASA Astrophysics Data System (ADS)

    Jia, X.; Dai, Y.

    2005-08-01

    This work is concerned with the micro-structure and mechanical behavior of T91 weld metal before and after an irradiation in SINQ Target-3. Optical and TEM observations and micro-hardness tests were performed to identify the irradiation effects. Before irradiation, the micro-structure of the T91 weld metals consisted of mainly tempered martensite and retained ferrite area. Precipitates in the weld metal are predominately M 7C 3 carbides, and few M 23C 6 particles are observed along the martensitic lath and primary austenite grain boundaries. The dislocation density in the weld metal is much higher than that in the base metal. The main feature of the irradiated micro-structure of the weld metal are small defects (black dots) and faulted Frank interstitial loops at lower irradiation temperature and a high density of helium bubbles appear at higher irradiation dose and temperature. The results are comparable with those of the T91 base metal irradiated under the same condition in the previous work. The weld metal and heat affected zone (HAZ) show much higher hardness than the base metal before irradiation, showing that no post-weld heat treatment (PWHT) has been applied to the weld metal. Irradiation hardening increases with irradiation dose below 10 dpa, but decreases at higher dose, which might be related to the transformation of M 7C 3 precipitates to M 23C 6 at higher irradiation temperatures.

  14. A continuum deformation theory for metal-matrix composites at high temperature

    NASA Technical Reports Server (NTRS)

    Robinson, D. N.

    1987-01-01

    A continuum theory is presented for representing the high temperature, time dependent, hereditary deformation behavior of metallic composites that can be idealized as pseudohomogeneous continua with locally definable directional characteristics. Homogenization of textured materials (molecular, granular, fibrous) and applicability of continuum mechanics in structural applications depends on characteristic body dimensions, the severity of gradients (stress, temperature, etc.) in the structure and the relative size of the internal structure (cell size) of the material. The point of view taken here is that the composite is a material in its own right, with its own properties that can be measured and specified for the composite as a whole.

  15. k·p theory for two-dimensional transition metal dichalcogenide semiconductors

    NASA Astrophysics Data System (ADS)

    Kormányos, Andor; Burkard, Guido; Gmitra, Martin; Fabian, Jaroslav; Zólyomi, Viktor; Drummond, Neil D.; Fal'ko, Vladimir

    2015-06-01

    We present {k}\\cdot {p} Hamiltonians parametrized by ab initio density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the K, Q, Γ, and M points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides (TMDCs). We discuss the parametrization of the essential parts of the {k}\\cdot {p} Hamiltonians for MoS2, MoSe2, MoTe2, WS2, WSe2, and WTe2, including the spin-splitting and spin-polarization of the bands, and we briefly review the vibrational properties of these materials. We then use {k}\\cdot {p} theory to analyse optical transitions in two-dimensional TMDCs over a broad spectral range that covers the Van Hove singularities in the band structure (the M points). We also discuss the visualization of scanning tunnelling microscopy maps.

  16. Theory of the Growth of Epitaxial Graphene on Close-Packed Metals

    NASA Astrophysics Data System (ADS)

    Zangwill, Andrew; Vvedensky, Dimitri

    2011-03-01

    We present a simple rate theory of epitaxial graphene growth on close-packed metals. Motivated by recent low-energy electron microscopy experiments [E. Loginova, N.C.Bartelt, P.J. Feibelman, and K.F. McCarty, New Journal of Physics, 10, 093026 (2008)], our theory supposes that graphene islands grow predominantly by the addition of five-atom clusters, rather than solely by the capture of diffusing carbon atoms. With suitably chosen kinetic parameters, we find quantitative agreement with (i) the measured time-evolution of the adatom density and (ii) the measured temperature-dependence of the adatom density at the onset of nucleation by assuming that the smallest stable precursor to graphene growth is an immobile island composed of six five-atom clusters.

  17. Electronic and magnetic structure of transition-metal carbodiimides by means of GGA+U theory.

    PubMed

    Xiang, Hongping; Dronskowski, Richard; Eck, Bernhard; Tchougréeff, Andrei L

    2010-11-25

    The electronic structures and magnetic properties of MNCN (M = Fe, Co, and Ni) have been investigated by density-functional theory including explicit electronic correlation through an ad hoc Coulomb potential (GGA+U). The results evidence CoNCN and NiNCN as type-II anti-ferromagnetic semiconductors (that is, intralayer ferromagnetic and interlayer anti-ferromagnetic), in accordance with experimental observations. Just like the prototype MnNCN, the MNCN phases, with M = Ni and Co, thus resemble the corresponding MO monoxides with respect to their magnetic and transport properties. By contrast, FeNCN remains (semi)metallic even upon applying a strong Coulomb correlation potential. This, most probably, is in contradiction with its observed optical transparency and expected insulating behavior and points toward a serious density-functional theory problem. PMID:21038908

  18. Thermohydraulic behavior of the liquid metal target of a spallation neutron source

    SciTech Connect

    Takeda, Y.

    1996-06-01

    The author presents work done on three main problems. (1) Natural circulation in double coaxial cylindircal container: The thermohydraulic behaviour of the liquid metal target of the spallation neutron source at PSI has been investigated. The configuration is a natural-circulation loop in a concentric double-tube-type container. The results show that the natural-circulation loop concept is valid for the design phase of the target construction, and the current specified design criteria will be fulfilled with the proposed parameter values. (2) Flow around the window: Water experiments were performed for geometry optimisation of the window shape of the SINQ container for avoiding generating recirculation zones at peripheral area and the optimal cooling of the central part of the beam entrance window. Flow visualisation technique was mainly used for various window shapes, gap distance between the window and the guide tube edge. (3) Flow in window cooling channels: Flows in narrow gaps of cooling channels of two different types of windows were studied by flow visualisation techniques. One type is a slightly curved round cooling channel and the other is hemispherical shape, both of which have only 2 mm gap distance and the water inlet is located on one side and flows out from the opposite side. In both cases, the central part of the flow area has lower velocity than peripheral area.

  19. Spectral analysis of ground penetrating radar signals in concrete, metallic and plastic targets

    NASA Astrophysics Data System (ADS)

    Santos, Vinicius Rafael N. dos; Al-Nuaimy, Waleed; Porsani, Jorge Luís; Hirata, Nina S. Tomita; Alzubi, Hamzah S.

    2014-01-01

    The accuracy of detecting buried targets using ground penetrating radar (GPR) depends mainly on features that are extracted from the data. The objective of this study is to test three spectral features and evaluate the quality to provide a good discrimination among three types of materials (concrete, metallic and plastic) using the 200 MHz GPR system. The spectral features which were selected to check the interaction of the electromagnetic wave with the type of material are: the power spectral density (PSD), short-time Fourier transform (STFT) and the Wigner-Ville distribution (WVD). The analyses were performed with simulated data varying the sizes of the targets and the electrical properties (relative dielectric permittivity and electrical conductivity) of the soil. To check if the simulated data are in accordance with the real data, the same approach was applied on the data obtained in the IAG/USP test site. A noticeable difference was found in the amplitude of the studies' features in the frequency domain and these results show the strength of the signal processing to try to differentiate buried materials using GPR, and so can be used in urban planning and geotechnical studies.

  20. A simple laminate theory using the orthotropic viscoplasticity theory based on overstress. I - In-plane stress-strain relationships for metal matrix composites

    NASA Technical Reports Server (NTRS)

    Krempl, Erhard; Hong, Bor Zen

    1989-01-01

    A macromechanics analysis is presented for the in-plane, anisotropic time-dependent behavior of metal matrix laminates. The small deformation, orthotropic viscoplasticity theory based on overstress represents lamina behavior in a modified simple laminate theory. Material functions and constants can be identified in principle from experiments with laminae. Orthotropic invariants can be repositories for tension-compression asymmetry and for linear elasticity in one direction while the other directions behave in a viscoplastic manner. Computer programs are generated and tested for either unidirectional or symmetric laminates under in-plane loading. Correlations with the experimental results on metal matrix composites are presented.

  1. Binding Energy of d¹º Transition Metals to Alkenes By Wave Function Theory and Density Functional Theory

    SciTech Connect

    Averkiev, Boris B; Zhao, Yan; Truhlar, Donald G

    2010-06-01

    The structures of Pd(PH₃)₂ and Pt(PH₃)₂ complexes with ethene and conjugated CnHn+2 systems (n=4, 6, 8, and 10) were studied. Their binding energies were calculated using both wave function theory (WFT) and density functional theory (DFT). Previously it was reported that the binding energy of the alkene to the transition metal does not depend strongly on the size of the conjugated CnHn+2 ligand, but that DFT methods systematically underestimate the binding energy more and more significantly as the size of the conjugated system is increased. Our results show that recently developed density functionals predict the binding energy for these systems much more accurately. New benchmark calculations carried out by the coupled cluster method based on Brueckner orbitals with double excitations and a quasiperturbative treatment of connected triple excitations (BCCD(T)) with a very large basis set agree even better with the DFT predictions than do the previous best estimates. The mean unsigned error in absolute and relative binding energies of the alkene ligands to Pd(PH₃)₂ is 2.5 kcal/mol for the ωB97 and M06 density functionals and 2.9 kcal/mol for the M06-L functional. Adding molecular mechanical damped dispersion yields even smaller mean unsigned errors: 1.3 kcal/mol for the M06-D functional, 1.5 kcal/mol for M06- L-D, and 1.8 kcal/mol for B97-D and ωB97X-D. The new functionals also lead to improved accuracy for the analogous Pt complexes. These results show that recently developed density functionals may be very useful for studying catalytic systems involving Pd d¹º centers and alkenes.

  2. Selective pressures for accurate altruism targeting: evidence from digital evolution for difficult-to-test aspects of inclusive fitness theory.

    PubMed

    Clune, Jeff; Goldsby, Heather J; Ofria, Charles; Pennock, Robert T

    2011-03-01

    Inclusive fitness theory predicts that natural selection will favour altruist genes that are more accurate in targeting altruism only to copies of themselves. In this paper, we provide evidence from digital evolution in support of this prediction by competing multiple altruist-targeting mechanisms that vary in their accuracy in determining whether a potential target for altruism carries a copy of the altruist gene. We compete altruism-targeting mechanisms based on (i) kinship (kin targeting), (ii) genetic similarity at a level greater than that expected of kin (similarity targeting), and (iii) perfect knowledge of the presence of an altruist gene (green beard targeting). Natural selection always favoured the most accurate targeting mechanism available. Our investigations also revealed that evolution did not increase the altruism level when all green beard altruists used the same phenotypic marker. The green beard altruism levels stably increased only when mutations that changed the altruism level also changed the marker (e.g. beard colour), such that beard colour reliably indicated the altruism level. For kin- and similarity-targeting mechanisms, we found that evolution was able to stably adjust altruism levels. Our results confirm that natural selection favours altruist genes that are increasingly accurate in targeting altruism to only their copies. Our work also emphasizes that the concept of targeting accuracy must include both the presence of an altruist gene and the level of altruism it produces. PMID:20843843

  3. Selective pressures for accurate altruism targeting: evidence from digital evolution for difficult-to-test aspects of inclusive fitness theory

    PubMed Central

    Clune, Jeff; Goldsby, Heather J.; Ofria, Charles; Pennock, Robert T.

    2011-01-01

    Inclusive fitness theory predicts that natural selection will favour altruist genes that are more accurate in targeting altruism only to copies of themselves. In this paper, we provide evidence from digital evolution in support of this prediction by competing multiple altruist-targeting mechanisms that vary in their accuracy in determining whether a potential target for altruism carries a copy of the altruist gene. We compete altruism-targeting mechanisms based on (i) kinship (kin targeting), (ii) genetic similarity at a level greater than that expected of kin (similarity targeting), and (iii) perfect knowledge of the presence of an altruist gene (green beard targeting). Natural selection always favoured the most accurate targeting mechanism available. Our investigations also revealed that evolution did not increase the altruism level when all green beard altruists used the same phenotypic marker. The green beard altruism levels stably increased only when mutations that changed the altruism level also changed the marker (e.g. beard colour), such that beard colour reliably indicated the altruism level. For kin- and similarity-targeting mechanisms, we found that evolution was able to stably adjust altruism levels. Our results confirm that natural selection favours altruist genes that are increasingly accurate in targeting altruism to only their copies. Our work also emphasizes that the concept of targeting accuracy must include both the presence of an altruist gene and the level of altruism it produces. PMID:20843843

  4. Implant assisted-magnetic drug targeting: Comparison of in vitro experiments with theory

    NASA Astrophysics Data System (ADS)

    Avilés, Misael O.; Ebner, Armin D.; Ritter, James A.

    Implant assisted-magnetic drug targeting (IA-MDT) was studied both in vitro and theoretically, with extensive comparisons made between model and experiment. Magnetic drug carrier particles (MDCPs) comprised of magnetite encased in a polymer were collected magnetically using a ferromagnetic, coiled, wire stent as the implant and a NdFeB permanent magnet for the applied magnetic field. A 2-D mathematical model with no adjustable parameters was developed and compared to the 3-D experimental results. The effects of the fluid velocity, stent and MDCP properties, and magnetic field strength on the performance of the system were evaluated in terms of the capture efficiency (CE) of the MDCPs. In nearly all cases, the parametric trends predicted by the model were in good agreement with the experimental results: the CE always increased with decreasing velocity, increasing magnetic field strength, increasing MDCP size or magnetite content, or increasing wire size. The only exception was when experiments showed an increase in the CE with an increase in the number of loops in the wire, while the model showed no dependence. The discrepancies between experiment and theory were attributed to phenomena not accounted for by the model, such as 3-D to 2-D geometric and magnetic field orientation differences, and interparticle interactions between the MDCPs that lead to magnetic agglomeration and shearing force effects. Overall, this work showed the effectiveness of a stent-based IA-MDT system through both in vitro experimentation and corroborated theory, with the designs of the ferromagnetic wire and the MDCPs both being paramount to the CE.

  5. Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

    PubMed

    Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

    2014-10-15

    The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called 'standard model' of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin-orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra. PMID:25237839

  6. Theory of the optical and microwave properties of metal-dielectric films

    NASA Astrophysics Data System (ADS)

    Sarychev, Andrey K.; Bergman, David J.; Yagil, Yoad

    1995-02-01

    We present a detailed theoretical study of the high frequency response (optical, infrared, and microwave) of thin, metal-dielectric inhomogeneous films. Semicontinuous metal films are normally prepared by thermal evaporation or sputtering of the metal on an insulating substrate. The optical properties of such films show anomalous phenomena, which are absent in both the bulk metal and the bulk insulator. Our approach is based upon a direct solution of Maxwell's equations, without having to invoke the quasi-static approximation. Electric and magnetic fields outside the film are related to the currents inside the film. The electromagnetic properties of semicontinuous films are described by two Ohmic parameters, in contrast with the usual description by a single complex conductivity. Our theory reproduces most of the known experimental data. For example, we are able to explain a prominent absorption band near the percolation threshold, which was observed previously in such systems, as well as some other peculiar features of the reflectance and transmittance. We find that metal-dieletric films can exhibit very interesting properties when there is a strong skin effect in the metal grains. The surface conductivity has a universal value c/(2π) at the percolation threshold. We predict that under such conditions the absorptance A, as a funciton of the metal concentration, is dome shaped with sharp edges. It has a maximum at the percolation threshold and its value at this point is universal, namely A=0.5, while the reflectance R and transmittance T have the equal universal value R=T=0.25. This approach can be extended to semicontinuous superconducting films. Such films are also expected to have a well defined absorption band near the percolation threshold. We believe that such a threshold can be approached not only by decreasing the superconductor concentration but also by increasing the temperature towards and above the critical temperature Tc. Thus we can expect that

  7. Scattering from extended targets in range-dependent fluctuating ocean-waveguides with clutter from theory and experiments.

    PubMed

    Jagannathan, Srinivasan; Küsel, Elizabeth T; Ratilal, Purnima; Makris, Nicholas C

    2012-08-01

    Bistatic, long-range measurements of acoustic scattered returns from vertically extended, air-filled tubular targets were made during three distinct field experiments in fluctuating continental shelf waveguides. It is shown that Sonar Equation estimates of mean target-scattered intensity lead to large errors, differing by an order of magnitude from both the measurements and waveguide scattering theory. The use of the Ingenito scattering model is also shown to lead to significant errors in estimating mean target-scattered intensity in the field experiments because they were conducted in range-dependent ocean environments with large variations in sound speed structure over the depth of the targets, scenarios that violate basic assumptions of the Ingenito model. Green's theorem based full-field modeling that describes scattering from vertically extended tubular targets in range-dependent ocean waveguides by taking into account nonuniform sound speed structure over the target's depth extent is shown to accurately describe the statistics of the targets' scattered field in all three field experiments. Returns from the man-made targets are also shown to have a very different spectral dependence from the natural target-like clutter of the dominant fish schools observed, suggesting that judicious multi-frequency sensing may often provide a useful means of distinguishing fish from man-made targets. PMID:22894190

  8. Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms.

    PubMed

    Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J; Vegge, Tejs

    2014-09-28

    Metal halide ammines have great potential as a future, high-density energy carrier in vehicles. So far known materials, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, are not suitable for automotive, fuel cell applications, because the release of ammonia is a multi-step reaction, requiring too much heat to be supplied, making the total efficiency lower. Here, we apply density functional theory (DFT) calculations to predict new mixed metal halide ammines with improved storage capacities and the ability to release the stored ammonia in one step, at temperatures suitable for system integration with polymer electrolyte membrane fuel cells (PEMFC). We use genetic algorithms (GAs) to search for materials containing up to three different metals (alkaline-earth, 3d and 4d) and two different halides (Cl, Br and I) - almost 27,000 combinations, and have identified novel mixtures, with significantly improved storage capacities. The size of the search space and the chosen fitness function make it possible to verify that the found candidates are the best possible candidates in the search space, proving that the GA implementation is ideal for this kind of computational materials design, requiring calculations on less than two percent of the candidates to identify the global optimum. PMID:25115581

  9. Density functional theory based study of chlorine doped WS2-metal interface

    NASA Astrophysics Data System (ADS)

    Chanana, Anuja; Mahapatra, Santanu

    2016-03-01

    Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS2 with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS2 supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS2.

  10. Photoactive metal carbonyl complexes as potential agents for targeted CO delivery.

    PubMed

    Gonzales, Margarita A; Mascharak, Pradip K

    2014-04-01

    The surprising discovery of carbon monoxide (CO) as a signaling molecule in mammalian physiology has recently raised interest in this toxic gas among researchers in biochemical and pharmaceutical community. CO is endogenously produced mainly from catabolism of heme by the enzyme heme oxygenase (HO) and participates in a myriad of anti-inflammatory, anti-proliferative, and vasoregulatory pathways. In animal models, low doses of CO have exhibited beneficial effects in suppression of organ graft rejection and safeguarding the heart during reperfusion after cardiopulmonary bypass surgery. The salutary effects of CO have naturally drawn attention of the pharmaceutical industry for its use as a cytoprotective agent. Safety-related concerns of the use of this noxious gas have prompted research in the area of syntheses of CO-releasing molecules (CORMs) and to date, several metal carbonyls (metal complexes of CO) have been employed as CORMs in promoting prolonged (and safe) delivery of low doses of CO to cellular targets. Because many carbonyl complexes release CO upon illumination, investigators have recently began to explore the possibility of "controlled CO delivery" through the use of light. During the past few years, a number of photoactive CORMs or "photoCORMs" have been synthesized that release CO upon illumination with UV or visible light. The utility of these photoCORMs in CO delivery has also been confirmed. Novel design principles for isolation of photoCORMs have started to appear in recent reports. Scrutiny of the literature reveals the emergence of a new exciting area of drug development in such efforts. The potential of photoCORMs as CO-donating pharmaceuticals along with a brief overview of the physiological roles of CO is presented in this review. PMID:24287103

  11. Reconstruction of Colloidal Spheres by Targeted Etching: A Generalized Self-Template Route to Porous Amphoteric Metal Oxide Hollow Spheres.

    PubMed

    Pan, Jia Hong; Bai, Yuqing; Wang, Qing

    2015-04-21

    Despite the significant progress in developing various synthetic strategies for metal oxide hollow spheres (h-MO), the so-far explored materials are mostly chemically inert metal oxides. Very few attempts have been made for amphoteric metal oxides such as Al2O3 and ZnO due to the difficulties in the control of the dissolution and recrystallization process. Herein, a facile self-template route to the synthesis of amphoteric h-MO with tunable size and shell thickness is developed by targeted etching via an acid-base reaction. With the protection of polyvinylpyrrolidone (PVP) on the surface, the interior of metal oxide solid colloidal spheres (c-MOs) that possess radially divergent structures could be selectively etched with acid/alkali as an etchant, forming h-MO of Al2O3 and ZnO. Our results also show that a wide variety of metal oxide colloidal spheres can be potential self-templates for targeted etching, which paves the way for developing a generalized strategy for the synthesis of various metal oxide hollow spheres. PMID:25835084

  12. Influence of electronic stopping on sputtering induced by cluster impact on metallic targets

    SciTech Connect

    Sandoval, Luis; Urbassek, Herbert M.

    2009-04-01

    Using molecular-dynamics simulation, we model the sputtering of a Au (111) crystallite induced by the impact of Au{sub 13} projectiles with total energies up to 500 keV. Due to the uncertainty of the electronic stopping of Au moving in particular at small velocities, we performed several simulations, in which the electronic stopping parameters are systematically changed. Our results demonstrate the dominating influence of the cut-off energy E{sub c}, below which the high-velocity electronic stopping of atoms is switched off in the simulation. If E{sub c} is smaller than roughly one half the cohesive energy of the target, sputtering ceases after a few ps; the spike contribution to sputtering (also called phase explosion or gas-flow contribution) is entirely quenched and the sputtering yield is up to an order of magnitude smaller than when electronic stopping is taken into account only at higher atom energies. Our results demonstrate the importance of a careful modeling of electronic stopping in simulations of spike sputtering from metals.

  13. Exploring Errors in Target Language Learning and Use: Practice Meets Theory

    ERIC Educational Resources Information Center

    Wang, Ping

    2008-01-01

    The paper tries to answer the question--to what extent the English Language Teaching theory informs the ELT practice in a reflective case study. It argues that even if it is challenging considering what is beyond the theory in practical use of theory, yet if teacher educators in the field of ELT have a solid academic foundation, they will have the…

  14. Covalency in Metal-Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory

    SciTech Connect

    Minasian, Stefan G.; Keith, Jason M.; Batista, Enrique R.; Boland, Kevin S.; Bradley, Joseph A.; Daly, Scott R.; Kozimor, Stosh A.; Lukens, Wayne W.; Martin, Richard L.; Nordlund, Dennis; Seidler, Gerald T.; Shuh, David K.; Sokaras, Dimosthenis; Tyliszczak, Tolek; Wagner, Gregory L.; Weng, Tsu-Chein; Yang, Ping

    2014-01-01

    Advancing theories of how metal oxygen bonding influences metal oxo properties can expose new avenues for innovation in materials science, catalysis, and biochemistry. Historically, spectroscopic analyses of the transition metal peroxyanions, MO4x-, have formed the basis for new M O bonding theories. Herein, relative changes in M O orbital mixing in MO42- (M = Cr, Mo, W) and MO41- (M = Mn, Tc, Re) are evaluated for the first time by non-resonant inelastic X-ray scattering, X-ray absorption spectroscopy using fluorescence and transmission (via a scanning transmission X-ray microscope), and linear-response density functional theory. The results suggest that moving from Group 6 to Group 7 or down the triads increases M O e () mixing. Meanwhile, t2 mixing ( + ) remains relatively constant within the same Group. These unexpected changes in frontier orbital energy and composition are evaluated in terms of periodic trends in d orbital energy and radial extension.

  15. Cyclotron production of ⁹⁹mTc: recycling of enriched ¹⁰⁰Mo metal targets.

    PubMed

    Gagnon, K; Wilson, J S; Holt, C M B; Abrams, D N; McEwan, A J B; Mitlin, D; McQuarrie, S A

    2012-08-01

    There is growing interest in the large scale cyclotron production of (99m)Tc via the (100)Mo(p,2n)(99m)Tc reaction. While the use and recycling of cyclotron-irradiated enriched molybdenum targets has been reported previously in the context of (94m)Tc production, to the best of our knowledge, previous recycling studies have been limited to the use of oxide targets. To facilitate reuse of high-power enriched (100)Mo targets, this work presents and evaluates a strategy for recycling of enriched metallic molybdenum. For the irradiated (100)Mo targets in this study, an overall metal to metal recovery of 87% is reported. Evaluation of "new" and "recycled" (100)Mo revealed no changes in the molybdenum isotopic composition (as measured via ICP-MS). For similar irradiation conditions of "new" and "recycled" (100)Mo, (i.e. target thicknesses, irradiation time, and energy), comparable levels of (94g)Tc, (95g)Tc, and (96g)Tc contaminants were observed. Comparable QC specifications (i.e. aluminum ion concentration, pH, and radiochemical purity) were also reported. We finally note that [(99m)Tc]-MDP images obtained by comparing MDP labelled with generator-based (99m)Tc vs. (99m)Tc obtained following the irradiation of recycled (100)Mo demonstrated comparable biodistribution. With the goal of producing large quantities of (99m)Tc, the proposed methodology demonstrates that efficient recycling of enriched metallic (100)Mo targets is feasible and effective. PMID:22750197

  16. FY2014 FES (Fusion Energy Sciences) Theory & Simulation Performance Target, Final Report

    SciTech Connect

    Fu, Guoyong; Budny, Robert; Gorelenkov, Nikolai; Poli, Francesca; Chen, Yang; McClenaghan, Joseph; Lin, Zhihong; Spong, Don; Bass, Eric; Waltz, Ron

    2014-10-14

    We report here the work done for the FY14 OFES Theory Performance Target as given below: "Understanding alpha particle confinement in ITER, the world's first burning plasma experiment, is a key priority for the fusion program. In FY 2014, determine linear instability trends and thresholds of energetic particle-driven shear Alfven eigenmodes in ITER for a range of parameters and profiles using a set of complementary simulation models (gyrokinetic, hybrid, and gyrofluid). Carry out initial nonlinear simulations to assess the effects of the unstable modes on energetic particle transport". In the past year (FY14), a systematic study of the alpha-driven Alfven modes in ITER has been carried out jointly by researchers from six institutions involving seven codes including the transport simulation code TRANSP (r. Budny and F. Poli, PPPL), three gyrokinetic codes: GEM (Y. Chen, Univ. of Colorado), GTC (J. McClenaghan, Z. Lin, UCI), and GYRO (E. Bass, R. Waltz, UCSD/GA), the hybrid code M3D-K (G.Y. Fu, PPPL), the gyro-fluid code TAEFL (D. Spong, ORNL), and the linear kinetic stability code NOVA-K (N. Gorelenkov, PPPL). A range of ITER parameters and profiles are specified by TRANSP simulation of a hybrid scenario case and a steady state scenario case. Based on the specified ITER equilibria linear stability calculations are done to determine the stability boundary of alpha-driven high-n TAEs using the five initial value codes (GEM, GTC, GYRO, M3D-K, and TAEFL) and the kinetic stability code (NOVA-K). Both the effects of alpha particles and beam ions have been considered. Finally the effects of the unstable modes on energetic particle transport have been explored using GEM and M3D-K.

  17. A micromechanical theory of grain-size dependence in metal plasticity

    NASA Astrophysics Data System (ADS)

    Weng, G. J.

    T HE EFFECT of grain-size on the elastoplastic behavior of metals is investigated from the micromechanics standpoint. First, based on the observations that dislocation pile-ups, formation of cell structures, and other inelastic activities influenced by the presence of grain boundary actually take place transcrystallinely, a grain-size dependent constitutive equation is proposed for the slip deformation of slip systems. By means of a modified Hill's self-consistent relation the local stress of a grain is calculated, and used in conjunction with this constitutive equation to evaluate the plastic strain of each constituent grain. The grain-size effect on the plastic flow of polycrystals then can be determined by an averaging process. To check the validity of the proposed theory it was finally applied to predict the stress-strain curves and flow stresses of a copper at various grain-sizes. The obtained results were found to be in good agreement with experimental data.

  18. Self-interaction correction in multiple scattering theory: application to transition metal oxides

    SciTech Connect

    Daene, Markus W; Lueders, Martin; Ernst, Arthur; Diemo, Koedderitzsch; Temmerman, Walter M; Szotek, Zdzislawa; Wolfam, Hergert

    2009-01-01

    We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare the CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.

  19. Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces

    NASA Astrophysics Data System (ADS)

    Coropceanu, Veaceslav; Li, Hong; Winget, Paul; Zhu, Lingyun; Brédas, Jean-Luc

    2013-07-01

    We focus this review on the theoretical description, at the density functional theory level, of two key processes that are common to electronic devices based on organic semiconductors (such as organic light-emitting diodes, field-effect transistors, and solar cells), namely charge transport and charge injection from electrodes. By using representative examples of current interest, our main goal is to introduce some of the reliable theoretical methodologies that can best depict these processes. We first discuss the evaluation of the microscopic parameters that determine charge-carrier transport in organic molecular crystals, i.e., electronic couplings and electron-vibration couplings. We then examine the electronic structure at interfaces between an organic layer and a metal or conducting oxide electrode, with an emphasis on the work-function modifications induced by the organic layer and on the interfacial energy-level alignments.

  20. Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

    NASA Astrophysics Data System (ADS)

    Maurer, Reinhard J.; Ruiz, Victor G.; Camarillo-Cisneros, Javier; Liu, Wei; Ferri, Nicola; Reuter, Karsten; Tkatchenko, Alexandre

    2016-05-01

    Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental characterization and improvements in first-principles electronic structure methods, reliable databases of structures and energetics for large adsorbed molecules are largely amiss. In this review, we present such a database for a range of molecules adsorbed on metal single-crystal surfaces. The systems we analyze include noble-gas atoms, conjugated aromatic molecules, carbon nanostructures, and heteroaromatic compounds adsorbed on five different metal surfaces. The overall objective is to establish a diverse benchmark dataset that enables an assessment of current and future electronic structure methods, and motivates further experimental studies that provide ever more reliable data. Specifically, the benchmark structures and energetics from experiment are here compared with the recently developed van der Waals (vdW) inclusive density-functional theory (DFT) method, DFT + vdWsurf. In comparison to 23 adsorption heights and 17 adsorption energies from experiment we find a mean average deviation of 0.06 Å and 0.16 eV, respectively. This confirms the DFT + vdWsurf method as an accurate and efficient approach to treat HIOSs. A detailed discussion identifies remaining challenges to be addressed in future development of electronic structure methods, for which the here presented benchmark database may serve as an important reference.

  1. Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study

    SciTech Connect

    Herron, Jeffrey A.; Scaranto, Jessica; Ferrin, Peter A.; Li, Sha; Mavrikakis, Manos

    2014-12-05

    We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and (100) facets of eight fcc metals (Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh) and (0001) facets of four hcp (Co, Os, Ru, and Re) metals. The calculated binding energies of key formic acid decomposition intermediates including formate (HCOO), carboxyl (COOH), carbon monoxide (CO), water (H2O), carbon dioxide (CO2), hydroxyl (OH), carbon (C), oxygen (O), and hydrogen (H; H2) are presented. Using these energetics, we develop thermochemical potential energy diagrams for both the carboxyl-mediated and the formate-mediated dehydrogenation mechanisms on each surface. We evaluate the relative stability of COOH, HCOO, and other isomeric intermediates (i.e., CO + OH, CO2 + H, CO + O + H) on these surfaces. These results provide insights into formic acid decomposition selectivity (dehydrogenation versus dehydration), and in conjunction with calculated vibrational frequency modes, the results can assist with the experimental search for the elusive carboxyl (COOH) surface intermediate. Results are compared against experimental reports in the literature.

  2. The Elastic Behaviour of Sintered Metallic Fibre Networks: A Finite Element Study by Beam Theory

    PubMed Central

    Bosbach, Wolfram A.

    2015-01-01

    Background The finite element method has complimented research in the field of network mechanics in the past years in numerous studies about various materials. Numerical predictions and the planning efficiency of experimental procedures are two of the motivational aspects for these numerical studies. The widespread availability of high performance computing facilities has been the enabler for the simulation of sufficiently large systems. Objectives and Motivation In the present study, finite element models were built for sintered, metallic fibre networks and validated by previously published experimental stiffness measurements. The validated models were the basis for predictions about so far unknown properties. Materials and Methods The finite element models were built by transferring previously published skeletons of fibre networks into finite element models. Beam theory was applied as simplification method. Results and Conclusions The obtained material stiffness isn’t a constant but rather a function of variables such as sample size and boundary conditions. Beam theory offers an efficient finite element method for the simulated fibre networks. The experimental results can be approximated by the simulated systems. Two worthwhile aspects for future work will be the influence of size and shape and the mechanical interaction with matrix materials. PMID:26569603

  3. Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory

    PubMed Central

    Volk, Alexander; Thaler, Philipp

    2015-01-01

    Collision times for the coinage metal atoms Cu, Ag and Au in He-droplets are derived from helium density functional theory and molecular dynamics simulations. The strength of the attractive interaction between the metal atoms turns out to be less important than the mass of the propagating metal atoms. Even for small droplets consisting of a few thousand helium atoms, the collision times are shortest for Cu, followed by Ag and Au, despite the higher binding energy of Au2 compared to Cu2. PMID:25812719

  4. First-principles molecular dynamics of liquid alkali metals based on the quantal hypernetted chain theory

    NASA Astrophysics Data System (ADS)

    Kambayashi, Shaw; Chihara, Junzo

    1996-06-01

    A first-principles molecular dynamics (MD) scheme is presented on the basis of the density-functional (DF) theory with use of the the quantal hypernetted chain (QHNC) approximation. The DF theory brings about exact expressions for the ion-electron and ion-ion radial distribution functions (RDF) of an electron-ion mixture as a model of a simple liquid metal. These exact expressions prove that an ion-electron mixture can be treated as a one-component liquid interacting only via a pairwise interaction in the evaluation of the ion-ion RDF, and provide a set of integral equations: one is an exact integral equation for the ion-ion RDF and another for an effective ion-ion interaction, which depends on the ion configuration specified by the ion-ion RDF. Hence, after some approximations are introduced, the MD simulation can be performed to get the ion-ion RDF using the ion-ion interaction determined so as to be consistent to the ion-ion RDF: the MD simulation and the procedure to determine the effective interaction from the QHNC equation are performed iteratively. This MD simulation coupled with the QHNC equation (QHNC-MD method) for the effective interaction provides a first-principles calculation of structures of simple liquid metal: the ion-ion and electron-ion RDF's, the charge distributions of an ion and a pseudoatom, the effective ion-ion interaction and the ion-ion bridge function are evaluated in a self-consistent manner from the atomic number as the only input. We have applied this QHNC-MD method to Li, Na, K, Rb, and Cs near the melting temperature using up to 16 000 particles for the MD simulation. It is found that the convergence of the effective ion-ion interaction is fast enough for practical application to alkali metals; two MD runs are enough for convergence within accuracy of 3 to 4 digits, if the initial effective potential is properly set up. The structure factors, thus obtained, show excellent agreement with the experimental data observed by x-ray and

  5. Targeting triple negative breast cancer cells by N3-substituted 9,10-Phenanthrenequinone thiosemicarbazones and their metal complexes

    NASA Astrophysics Data System (ADS)

    Afrasiabi, Zahra; Stovall, Preston; Finley, Kristen; Choudhury, Amitava; Barnes, Charles; Ahmad, Aamir; Sarkar, Fazlul; Vyas, Alok; Padhye, Subhash

    2013-10-01

    Novel N3-substituted 9,10-Phenanthrenequinone thiosemicarbazones and their copper, nickel and palladium complexes are structurally characterized and reported along with the single crystal X-ray structures of three ligands and one nickel complex. All compounds were evaluated for their antiproliferative potential against Triple Negative Breast Cancer (TNBC) cells which have poor prognosis and no effective drugs to treat with. All compounds exhibited antiproliferative activity against these cells. Among the metal complexes evaluated, redox active copper complexes were found to be more potent. The possible mechanism for such enhanced activity can be attributed to the generation of oxidative stress, which was amenable for targeting through metal complexation.

  6. Density functional theory investigation of the VIIIB transition metal atoms deposited on (5,5) single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Tabtimsai, Chanukorn; Ruangpornvisuti, Vithaya; Wanno, Banchob

    2013-03-01

    The binding of VIIIB transition metals i.e. Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, and Pt single atoms to single-walled carbon nanotube (SWCNT) was investigated using the density functional theory method. The B3LYP/LanL2DZ calculation shows that all these transition metal atoms have strong binding abilities to SWCNT. The binding abilities of these transition metals onto SWCNT are in following order: Os>Ru>Ir>Fe>Rh>Pt>Ni>Co>Pd. The Os single atom binding on SWCNT is the strongest binding of which the binding energy is -240.66 kcal/mol. The partial charge transfers from transition metal to SWCNT, density of states and energy gaps of metal atoms deposited on SWCNTs were analyzed and reported.

  7. Experimental research on the penetration of tungsten-fiber/metallic-glass matrix composite material bullet into steel target

    NASA Astrophysics Data System (ADS)

    Chen, X. W.; Chen, G.

    2012-08-01

    In the present paper, the penetration experiments of tungsten-fiber/metallic-glass matrix composite material bullets into 45# steel targets are conducted by employing H25 artillery. In which, an experimental technique of sub-caliber penetration is constructed. The quasi static and dynamic behaviours of tungsten-fiber/metallic-glass matrix composite material are also experimental investigated. The self-sharpening phenomenon of composite material is observed. Integrated with metallographic analysis, the failure modes of tungsten-fiber/metallic-glass matrix composite material are identified systemically and compared with the quasi-static and dynamic material tests. It includes four failure modes, i.e., shear fracture of tungsten fiber, brittle fracture of tungsten fiber and shear fracture of metallic glass matrix as well as melting of tungsten fiber and metallic glass matrix. Comparatively, three failure mechanisms of tungsten fiber in the bullet nose are also identified, i.e., shear fracture, splitting fracture and bending or/and buckling. Finally, the mechanism of self-sharpening behaviour of tungsten-fiber/metallic-glass matrix composite material is discussed.

  8. Refractory metals in molten salts: Theory and simulation of geometry, electronic structure, and electron transport

    NASA Astrophysics Data System (ADS)

    Koslowski, Thorsten

    2000-12-01

    In this work, we present a theoretical and numerical study of the microscopic and electronic structure of solutions of refractory metal halides in alkali halide melts, [NbCl5]x[KCl]1-x and [TaCl5]x[KCl]1-x with 0⩽x⩽0.5. The geometry of the melts is described by ensembles of charged hard spheres, the electronic structure is modeled by a tight-binding Hamiltonian, which is extended by a reaction field to describe the diabatic energy profile of the electronic self-exchange in many-orbital mixed-valence systems. Despite its simplicity, the model leads to the formation of distorted octahedral [NbCl6]- and [TaCl6]- clusters, as evident both from the inspection of the simulation geometries and from the analysis of the partial pair distribution functions. Even in the presence of the strong potential energy fluctuations characteristic of ionic liquids, the octahedral structure is manifest in the density of states in a t2g-eg splitting of the conduction band. The Hamiltonian that describes mixed-valence systems is solved self-consistently. Using an attractive Hubbard parameter of 1.5 eV, we show that the numerical results can be interpreted by Marcus' theory of outer-sphere electron transfer reactions with a reorganization energy of 2.2 eV, an electronic coupling parameter of 0.12 eV, and an activation energy of 0.42 eV. Both anion-d metal cation and intervalence charge transfer excitations contribute to the optical absorption spectrum, the latter leads to a pronounced polaron absorption peak. These findings are compared to recent experimental results.

  9. Physics of laser fusion. Vol. I. Theory of the coronal plasma in laser-fusion targets

    SciTech Connect

    Max, C.E.

    1981-12-01

    This monograph deals with the physics of the coronal region in laser fusion targets. The corona consists of hot plasma which has been evaporated from the initially solid target during laser heating. It is in the corona that the laser light is absorbed by the target, and the resulting thermal energy is conducted toward cold high-density regions, where ablation occurs. The topics to be discussed are theoretical mechanisms for laser light absorption and reflection, hot-electron production, and the physics of heat conduction in laser-produced plasmas. An accompanying monograph by H. Ahlstrom (Vol.II) reviews the facilities, diagnostics, and data from recent laser fusion experiments.

  10. Spin-density functional theories and their +U and +J extensions: A comparative study of transition metals and transition metal oxides

    NASA Astrophysics Data System (ADS)

    Chen, Hanghui; Millis, Andrew J.

    2016-01-01

    Previous work on the physical content of exchange-correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of spectra and magnetic moments calculated using charge-only and spin-dependent exchange-correlation functionals as well as their +U and +J extensions confirms previous conclusions that the spin-dependent part of the exchange-correlation functional provides an effective Hund's interaction acting on the transition metal d orbitals. For the local spin density approximation and spin-dependent generalized gradient approximation in the Perdew-Burke-Ernzerhof parametrization, the effective Hund's exchange implied by the spin dependence of the exchange correlation functional is found to be larger than 1 eV. The results indicate that at least as far as applications to transition metals and their oxides are concerned, +U , +J , and +dynamical-mean-field-theory extensions of density functional theory should be based on charge-only exchange-correlation functionals.

  11. Methods of studying the composition of the low-energy ion beams and the surface of deuterated-metal targets

    NASA Astrophysics Data System (ADS)

    Kuznetsov, S. I.; Dudkin, G. N.; Nechaev, B. A.; Bystritsky, I. D.

    2016-06-01

    To study the reactions between the light nuclei (dd, pd, d3He, d4He) with ultralow collision energies, there is a need to obtain the high-precision experimental results on the purity of the target surface saturated with the hydrogen isotopes (protium, deuterium) and on the number and composition of the accelerated particles falling on the target. To solve this problem, a method has been developed and tested for operational testing the quality of the vacuum system and the cleaning of the metal target surface saturated with deuterium. The paper also presents the measurement results for the true flow of the accelerated ions and neutrals of hydrogen (deuterium), using a multigrid electrostatic energy analyzer. The values of the ion and neutral components of the accelerated particle flow were received for the Hall ion source. The values of the secondary electron emission coefficients were determined for a number of the metal targets (Cu, Ti, Ta, Zr) in the range of the accelerated ion energies of 3-12 keV.

  12. Microjet formation and hard x-ray production from a liquid metal target irradiated by intense femtosecond laser pulses

    NASA Astrophysics Data System (ADS)

    Lar'kin, A.; Uryupina, D.; Ivanov, K.; Savel'ev, A.; Bonnet, T.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M.; Spohr, K.; Breil, J.; Chimier, B.; Dorchies, F.; Fourment, C.; Leguay, P.-M.; Tikhonchuk, V. T.

    2014-09-01

    By using a liquid metal as a target one may significantly enhance the yield of hard x-rays with a sequence of two intense femtosecond laser pulses. The influence of the time delay between the two pulses is studied experimentally and interpreted with numerical simulations. It was suggested that the first arbitrary weak pulse produces microjets from the target surface, while the second intense pulse provides an efficient electron heating and acceleration along the jet surface. These energetic electrons are the source of x-ray emission while striking the target surface. The microjet formation is explained based on the results given by both optical diagnostics and hydrodynamic modeling by a collision of shocks originated from two distinct zones of laser energy deposition.

  13. Microjet formation and hard x-ray production from a liquid metal target irradiated by intense femtosecond laser pulses

    SciTech Connect

    Lar'kin, A. Uryupina, D.; Ivanov, K.; Savel'ev, A.; Bonnet, T.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M.; Spohr, K.; Breil, J.; Chimier, B.; Dorchies, F.; Fourment, C.; Leguay, P.-M.; Tikhonchuk, V. T.

    2014-09-15

    By using a liquid metal as a target one may significantly enhance the yield of hard x-rays with a sequence of two intense femtosecond laser pulses. The influence of the time delay between the two pulses is studied experimentally and interpreted with numerical simulations. It was suggested that the first arbitrary weak pulse produces microjets from the target surface, while the second intense pulse provides an efficient electron heating and acceleration along the jet surface. These energetic electrons are the source of x-ray emission while striking the target surface. The microjet formation is explained based on the results given by both optical diagnostics and hydrodynamic modeling by a collision of shocks originated from two distinct zones of laser energy deposition.

  14. Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications

    NASA Astrophysics Data System (ADS)

    Deák, A.; Simon, E.; Balogh, L.; Szunyogh, L.; dos Santos Dias, M.; Staunton, J. B.

    2014-06-01

    We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite-temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa-Kohn-Rostoker multiple-scattering theory and the coherent potential approximation allows us to relate the orientational distribution of the spins to the electronic structure, thus a self-consistent treatment of the distribution is possible. We present applications for bulk bcc Fe, L10-FePt, and FeRh ordered in the CsCl structure. The calculations for Fe show significant variation of the local moments with temperature, whereas according to the mean-field treatment of the spin fluctuations the Curie temperature is overestimated. The magnetic anisotropy of FePt alloys is found to depend strongly on intermixing between nominally Fe and Pt layers, and it shows a power-law behavior as a function of magnetization for a broad range of chemical disorder. In the case of FeRh we construct a lattice constant vs temperature phase diagram and determine the phase line of metamagnetic transitions based on self-consistent RDLM free-energy curves.

  15. Electrical conductivity of metals from real-time time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Andrade, Xavier; Correa, Alfredo

    In this presentation, I will discuss how to apply real-time electron dynamics to study electronic currents in crystalline systems and, in particular, how to use this method to predict electrical conductivities in different regimes. This approach presents many interesting theoretical challenges associated to the representation of bulk systems as infinitely periodic. For example, in order to induce electronic currents in the system, we use a gauge transformation that allows us to include finite electric fields in the simulation. We have implemented this approach using time-dependent density functional theory (TDDFT). This implementation allows us to induce, measure and visualize the current density as a function of time, in simulations with thousands of electrons (hundreds and even thousands of atoms). We have found that real-time TDDFT can describe how currents naturally decay in metals. From this dissipation process we can directly calculate the frequency-dependent conductivity, including the direct current (DC) conductivity that is not accessible from linear-response approaches like Kubo-Greenwood.

  16. Theory of intervalley Coulomb interactions in monolayer transition-metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Dery, Hanan

    2016-08-01

    Exciton optical transitions in transition-metal dichalcogenides offer unique opportunities to study rich many-body physics. Recent experiments in monolayer WSe2 and WS2 have shown that, while the low-temperature photoluminescence from neutral excitons and three-body complexes is suppressed in the presence of elevated electron densities or strong photoexcitation, new dominant peaks emerge in the low-energy side of the spectrum. I present a theory that elucidates the nature of these optical transitions showing the role of the intervalley Coulomb interaction. After deriving a compact dynamical form for the Coulomb potential, I calculate the self-energy of electrons due to their interaction with this potential. For electrons in the upper valleys of the spin-split conduction band, the self-energy includes a moderate redshift due to exchange and, most importantly, a correlation-induced virtual state in the band gap. The latter sheds light on the origin of the luminescence in monolayer WSe2 and WS2 in the presence of pronounced many-body interactions.

  17. Theory of molecule metal nano-particle interaction: Quantum description of plasmonic lasing

    SciTech Connect

    Zhang, Yuan May, Volkhard

    2015-06-14

    The recent quantum description of a few molecules interacting with plasmon excitations of a spherical metal nano-particle (MNP) as presented in the work of Zhang and May [Phys. Rev. B 89, 245441 (2014)] is extended to systems with up to 100 molecules. We demonstrate the possibility of multiple plasmon excitation and describe their conversion into far-field photons. The calculation of the steady-state photon emission spectrum results in an emission line-narrowing with an increasing number of molecules coupled to the MNP. This is considered as an essential criterion for the action of the molecule-MNP system as a nano-laser. To have exact results for systems with up to 20 molecules, we proceed as recently described by Richter et al. [Phys. Rev. B 91, 035306 (2015)] and study a highly symmetric system. It assumes an equatorial and regular position of identical molecules in such a way that their coupling is dominated by that to a single MNP dipole-plasmon excitation. Changing from the exact computation of the system’s complete density matrix to an approximate theory based on the reduced plasmon density matrix, systems with more than 100 molecules can be described. Finally, nonlinear rate equations are proposed which reproduce the mean number of excited plasmons in their dependence of the number of molecules and of the used pump rate. The second order intensity correlation function of emitted photons is related to the respective plasmon correlation function which approaches unity when the system starts lasing.

  18. Simulation of neutron production in heavy metal targets using Geant4 software

    NASA Astrophysics Data System (ADS)

    Baldin, A. A.; Berlev, A. I.; Kudashkin, I. V.; Mogildea, G.; Mogildea, M.; Paraipan, M.; Tyutyunnikov, S. I.

    2016-03-01

    Inelastic hadronic interactions in heavy targets have been simulated using Geant4 and compared with experimental data for thin and thick lead and uranium targets. Special attention is paid to neutron and fission fragment production. Good agreement in the description of proton-beam interaction with thick targets is demonstrated, which is important for the simulation of experiments aimed at the development of subcritical reactors.

  19. Proceedings of Soil Decon `93: Technology targeting radionuclides and heavy metals

    SciTech Connect

    Not Available

    1993-09-01

    The principal objective for convening this workshop was to exchange ideas and discuss with scientists and engineers methods for removing radionuclides and/or toxic metals from soils. Over the years there have been numerous symposia, conferences, and workshops directed at soil remediation. However, this may be the first where the scope was narrowed to the removal of radionuclides and toxic metals from soils. The intent was to focus on the separation processes controlling the removal of the radionuclide and/or metal from soil. Its purpose was not intended to be a soil washing/leaching workshop, but rather to identify a variety or combination of processes (chemical, physical, and biological) that can be used in concert with the applicable engineering approaches to decontaminate soils of radionuclides and toxic metals. Abstracts and visual aids used by the speakers of the workshop are presented in this document.

  20. Multiple-input Multiple-output Ground Moving Target Indicator Radar: Theory and Practice

    NASA Astrophysics Data System (ADS)

    Bliss, Dan

    2012-02-01

    Multiple-input multiple-output (MIMO) extensions to radar systems enable a number of advantages compared to traditional approaches. These advantages include improved angle estimation and target detection. In this paper, an overview of MIMO radar is provided, and the concept of coherent MIMO radar is defined. The principle focus of the paper is the discussion of MIMO ground moving target indication (GMTI). For GMTI radar modes, the advantages of a coherent MIMO architecture include improved angle estimation and enhanced slow speed target detection. To illustrate this, the concept of coherent MIMO radar is introduced and performance comparisons made between MIMO GMTI and traditional radar GMTI. These comparisons are supported by theoretical bounds, simulations, and experimental results for GMTI angle estimation accuracy and minimum detectable target velocity. For some applications, these results indicate significant potential improvements in clutter-mitigation, signal-to-noise ratio (SNR) loss, and reduction in angle-estimation error for slow-moving targets. The important effects of waveform characteristics is addressed.

  1. On the highly directional expansion of laser-produced plasmas. [metallic targets

    NASA Technical Reports Server (NTRS)

    Doschek, G. A.; Feldman, U.; Burkhalter, P. G.; Finn, T.; Feibelman, W. A.

    1977-01-01

    The expansion of plasmas produced by focusing a CO2 laser pulse onto solid planar targets is discussed. The plasmas are studied using an extreme-ultraviolet spectroheliograph. With titanium and iron targets the plasma blow-off observed in transitions within highly ionized species (e.g., Fe XVI) occurs parallel to the target normal. The plasma is tightly confined to narrow cylindrical structures about 0.7 mm in diameter and is observed as far as 1 cm from the target surface. The electron density is about 2.8 by 10 to the 18th power per cu cm at a distance of 0.7 mm from the target surface and decreases to approximately 6.5 by 10 to the 17th power per cu cm at a distance of 2.9 mm from the surface.

  2. Spectral properties of transition metal pnictides and chalcogenides: Angle-resolved photoemission spectroscopy and dynamical mean-field theory

    NASA Astrophysics Data System (ADS)

    van Roekeghem, Ambroise; Richard, Pierre; Ding, Hong; Biermann, Silke

    2016-01-01

    Electronic Coulomb correlations lead to characteristic signatures in the spectroscopy of transition metal pnictides and chalcogenides: quasi-particle renormalizations, lifetime effects or incoherent badly metallic behavior above relatively low coherence temperatures are measures of many-body effects due to local Hubbard and Hund's couplings. We review and compare the results of angle-resolved photoemission spectroscopy experiments (ARPES) and of combined density functional/dynamical mean-field theory (DFT+DMFT) calculations. We emphasize the doping-dependence of the quasi-particle mass renormalization and coherence properties.

  3. Applying Theory of Mind Concepts When Designing Interventions Targeting Social Cognition among Youth Offenders

    ERIC Educational Resources Information Center

    Noel, Kristine K.; Westby, Carol

    2014-01-01

    This study employed a multiple baseline, across-participants, single-subject design to investigate the feasibility of an individual, narrative-based, social problem-solving intervention on the social problem-solving, narrative, and theory of mind (ToM) abilities of 3 incarcerated adolescent youth offenders identified as having emotional…

  4. Polymer-based metal nano-coated disposable target for matrix-assisted and matrix-free laser desorption/ionization mass spectrometry.

    PubMed

    Bugovsky, Stefan; Winkler, Wolfgang; Balika, Werner; Koranda, Manfred; Allmaier, Günter

    2016-07-15

    The ideal MALDI/LDI mass spectrometry sample target for an axial TOF instrument possesses a variety of properties. Primarily, it should be chemically inert to the sample, i.e. analyte, matrix and solvents, highly planar across the whole target, without any previous chemical contact and provide a uniform surface to facilitate reproducible measurements without artifacts from previous sample or matrix compounds. This can be hard to achieve with a metal target, which has to be extensively cleaned every time after use. Any cleaning step may leave residues behind, may change the surface properties due to the type of cleaning method used or even cause microscopic scratches over time hence altering matrix crystallization behavior. Alternatively, use of disposable targets avoids these problems. As each possesses the same surface they therefore have the potential to replace the conventional full metal targets so commonly employed. Furthermore, low cost single-use targets with high planarity promise an easier compliance with GLP guidelines as they alleviate the problem of low reproducibility due to inconsistent sample/matrix crystallization and changes to the target surface properties. In our tests, polymeric metal nano-coated targets were compared to a stainless steel reference. The polymeric metal nano-coated targets exhibited all the performance characteristics for a MALDI MS sample support, and even surpassed the - in our lab commonly used - reference in some aspects like limit of detection. The target exhibits all necessary features such as electrical conductivity, vacuum, laser and solvent compatibility. PMID:27038744

  5. Magnetic nanoscale metal organic frameworks for potential targeted anticancer drug delivery, imaging and as an MRI contrast agent.

    PubMed

    Ray Chowdhuri, Angshuman; Bhattacharya, Dipsikha; Sahu, Sumanta Kumar

    2016-02-21

    The development of a novel multifunctional porous nanoplatform for targeted anticancer drug delivery with cell imaging and magnetic resonance imaging has been realised in the current work. Here we have developed a magnetic nanoscale metal organic frameworks (NMOF) for potential targeted drug delivery. These magnetic NMOFs were fabricated by incorporation of Fe3O4 nanoparticles into porous isoreticular metal organic frameworks (IRMOF-3). To achieve targeted drug delivery towards cancer cells specifically, folic acid was conjugated to the NMOF surface. Then, the fluorescent molecule rhodamine B isothiocyanate (RITC) was conjugated to the NMOFs for biological imaging applications. The synthesized magnetic NMOFs were fully characterised by FTIR, powder XRD, XPS, SQUID, TGA, TEM, FESEM, and DLS. The synthesized magnetic NMOFs were observed to be smaller than 100 nm and were found to be nontoxic towards human cervix adenocarcinoma (HeLa) and murine fibroblast (NIH3T3) cells according to cell viability assays. The cancer chemotherapy drug paclitaxel was conjugated to the magnetic NMOFs through hydrophobic interactions with a relatively high loading capacity. Moreover, these folic acid-conjugated magnetic NMOFs showed stronger T2-weighted MRI contrast towards the cancer cells, justifying their possible significance in imaging. PMID:26754449

  6. Actinide chelation: biodistribution and in vivo complex stability of the targeted metal ions.

    PubMed

    Kullgren, Birgitta; Jarvis, Erin E; An, Dahlia D; Abergel, Rebecca J

    2013-01-01

    Because of the continuing use of nuclear fuel sources and heightened threats of nuclear weapon use, the amount of produced and released radionuclides is increasing daily, as is the risk of larger human exposure to fission product actinides. A rodent model was used to follow the in vivo distribution of representative actinides, administered as free metal ions or complexed with chelating agents including diethylenetriamine pentaacetic acid (DTPA) and the hydroxypyridinonate ligands 3,4,3-LI(1,2-HOPO) and 5-LIO(Me-3,2-HOPO). Different metabolic pathways for the different metal ions were evidenced, resulting in intricate ligand- and metal-dependent decorporation mechanisms. While the three studied chelators are known for their unrivaled actinide decorporation efficiency, the corresponding metal complexes may undergo in vivo decomposition and release metal ions in various biological pools. This study sets the basis to further explore the metabolism and in vivo coordination properties of internalized actinides for the future development of viable therapeutic chelating agents. PMID:22957518

  7. Using Predictive Modeling To Target Student Recruitment: Theory and Practice. AIR 1999 Annual Forum Paper.

    ERIC Educational Resources Information Center

    Thomas, Emily; Reznik, Gayle; Dawes, William

    This paper argues that a typical use of regression models to target student recruitment efforts is theoretically unsound and may therefore be operationally inefficient. It presents results from a study using a predictive model to identify the prospective students on whom recruitment efforts have the greatest impact. The model uses four kinds of…

  8. Hyperspectral target detection using graph theory models and manifold geometry via an adaptive implementation of locally linear embedding

    NASA Astrophysics Data System (ADS)

    Ziemann, Amanda K.; Messinger, David W.

    2014-06-01

    Hyperspectral images comprise, by design, high dimensional image data. However, research has shown that for a d-dimensional hyperspectral image, it is typical for the data to inherently occupy an m-dimensional space, with m << d. In the remote sensing community, this has led to a recent increase in the use of non-linear manifold learning, which aims to characterize the embedded lower-dimensional, non-linear manifold upon which the hyperspectral data inherently lie. Classic hyperspectral data models include statistical, linear subspace, and linear mixture models, but these can place restrictive assumptions on the distribution of the data. With graph theory and manifold learning based models, the only assumption is that the data reside on an underlying manifold. In previous publications, we have shown that manifold coordinate approximation using locally linear embedding (LLE) is a viable pre-processing step for target detection with the Adaptive Cosine/Coherence Estimator (ACE) algorithm. Here, we improve upon that methodology using a more rigorous, data-driven implementation of LLE that incorporates the injection of a cloud" of target pixels and the Spectral Angle Mapper (SAM) detector. The LLE algorithm, which holds that the data is locally linear, is typically governed by a user defined parameter k, indicating the number of nearest neighbors to use in the initial graph model. We use an adaptive approach to building the graph that is governed by the data itself and does not rely upon user input. This implementation of LLE can yield greater separation between the target pixels and the background pixels in the manifold space. We present an analysis of target detection performance in the manifold coordinates using scene-derived target spectra and laboratory-measured target spectra across two different data sets.

  9. Design and fabrication of specific ceramic?metallic fuels and targets

    NASA Astrophysics Data System (ADS)

    Fernández, A.; Konings, R. J. M.; Somers, J.

    2003-06-01

    The fabrication of ceramic-metallic (cermet) composite fuel, containing (Y,An,Zr)O 2- x spheres, by dust free processes has been studied. The influence of several process parameters, such as, ceramic volume fraction, compaction pressure and sintering temperature, on the microstructure of the final composite have been investigated and optimised using cerium as a stand for americium and two metal matrices namely molybdenum and stainless steel. In addition, a cermet fuel with (near) spherical (Y,Pu,Zr)O 2- x particles, dispersed in stainless steel matrix, has been successfully fabricated and characterized.

  10. A Theory for the RF Surface Field for Various Metals at the Destructive Breakdown Limit

    SciTech Connect

    Wilson, Perry B.

    2006-11-27

    By destructive breakdown we mean a breakdown event that results in surface melting over a macroscopic area in a high E-field region of an accelerator structure. A plasma forms over the molten area, bombarding the surface with an intense ion current ({approx}108 A/cm2), equivalent to a pressure of about a thousand Atmospheres. This pressure in turn causes molten copper to migrate away from the iris tip, resulting in measurable changes in the iris shape. The breakdown process can be roughly divided into four stages: (1) the formation of ''plasma spots'' at field emission sites, each spot leaving a crater-like footprint; (2) crater clustering, and the formation of areas with hundreds of overlapping craters; (3) surface melting in the region of a crater cluster; (4) the process after surface melting that leads to destructive breakdown. The physics underlying each of these stages is developed, and a comparison is made between the theory and experimental evidence whenever possible. The key to preventing breakdown lies in stage (3). A single plasma spot emits a current of several amperes, a portion of which returns to impact the surrounding area with a power density on the order 107 Watt/cm2. This power density is not quite adequate to melt the surrounding surface on a time scale short compared to the rf pulse length. In a crater field, however, the impact areas from multiple plasma spots overlap to provide sufficient power density for surface melting over an area on the order of 0.1 mm2 or more. The key to preventing breakdown is to choose an iris tip material that requires the highest power density (proportional to the square of the rf surface field) for surface melting, taking into account the penetration depth of the impacting electrons. The rf surface field required for surface melting (relative to copper) has been calculated for a large number elementary metals, plus stainless-steel and carbon.

  11. Enantioselectivity of (321) chiral noble metal surfaces: A density functional theory study of lactate adsorption

    SciTech Connect

    Franke, J.-H.; Kosov, D. S.

    2013-12-14

    The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321), and Ag(321) is studied by density functional theory calculations. We use the oPBE-vdW functional which includes van der Waals forces on an ab initio level. It is shown that the molecule binds via its carboxyl and the hydroxyl oxygen atoms to the surface. The binding energy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of the contributions to the binding energy of the different molecular functional groups reveals that the deprotonated carboxyl group contributes most to the binding energy, with a much smaller contribution of the hydroxyl group. The Pt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321) and Ag(321) it is much smaller if not vanishing. The chiral selectivity of the Pt(321) surface can be explained by two factors. First, it derives from the difference in van der Waals attraction of L- and D-lactate to the surface that we trace to differences in the binding energy of the methyl group. Second, the multi-point binding pattern for lactate on the Pt(321) surface is sterically more sensitive to surface chirality and also leads to large binding energy contributions of the hydroxyl group. We also calculate the charge transfer to the molecule and the work function to gauge changes in electronic structure of the adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) with much smaller changes on Au(321) and Ag(321)

  12. Enantioselectivity of (321) chiral noble metal surfaces: a density functional theory study of lactate adsorption.

    PubMed

    Franke, J-H; Kosov, D S

    2013-12-14

    The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321), and Ag(321) is studied by density functional theory calculations. We use the oPBE-vdW functional which includes van der Waals forces on an ab initio level. It is shown that the molecule binds via its carboxyl and the hydroxyl oxygen atoms to the surface. The binding energy is larger on Pt(321) and Ag(321) than on Au(321). An analysis of the contributions to the binding energy of the different molecular functional groups reveals that the deprotonated carboxyl group contributes most to the binding energy, with a much smaller contribution of the hydroxyl group. The Pt(321) surface shows considerable enantioselectivity of 0.06 eV. On Au(321) and Ag(321) it is much smaller if not vanishing. The chiral selectivity of the Pt(321) surface can be explained by two factors. First, it derives from the difference in van der Waals attraction of L- and D-lactate to the surface that we trace to differences in the binding energy of the methyl group. Second, the multi-point binding pattern for lactate on the Pt(321) surface is sterically more sensitive to surface chirality and also leads to large binding energy contributions of the hydroxyl group. We also calculate the charge transfer to the molecule and the work function to gauge changes in electronic structure of the adsorbed molecule. The work function is lowered by 0.8 eV on Pt(321) with much smaller changes on Au(321) and Ag(321). PMID:24329084

  13. Interaction Of CO2 Laser Nanosecond Pulse Train With The Metallic Targets In Optical Breakdown Regime

    NASA Astrophysics Data System (ADS)

    Apollonov, V. V.; Firsov, K. N.; Konov, V. I.; Nikitin, P. I.; Prokhorov, A. M.; Silenok, A. S.; Sorochenko, V. R.

    1986-11-01

    In the present paper the electric field and currents in the air-breakdown plasma, produced by the train of nanosecond pulses of TEA-002 - regenerative amplifier near the un-charged targets are studied. The breakdown thresholds and the efficiency of plasma-target heat transmission are also measured. The results of numerical calculations made for increasing of the pulse train contrast with respect to the background in a regenerative amplifier are advanced.

  14. A multi-element screening method to identify metal targets for blood biomonitoring in green sea turtles (Chelonia mydas).

    PubMed

    Villa, C A; Finlayson, S; Limpus, C; Gaus, C

    2015-04-15

    Biomonitoring of blood is commonly used to identify and quantify occupational or environmental exposure to chemical contaminants. Increasingly, this technique has been applied to wildlife contaminant monitoring, including for green turtles, allowing for the non-lethal evaluation of chemical exposure in their nearshore environment. The sources, composition, bioavailability and toxicity of metals in the marine environment are, however, often unknown and influenced by numerous biotic and abiotic factors. These factors can vary considerably across time and space making the selection of the most informative elements for biomonitoring challenging. This study aimed to validate an ICP-MS multi-element screening method for green turtle blood in order to identify and facilitate prioritisation of target metals for subsequent fully quantitative analysis. Multi-element screening provided semiquantitative results for 70 elements, 28 of which were also determined through fully quantitative analysis. Of the 28 comparable elements, 23 of the semiquantitative results had an accuracy between 67% and 112% relative to the fully quantified values. In lieu of any available turtle certified reference materials (CRMs), we evaluated the use of human blood CRMs as a matrix surrogate for quality control, and compared two commonly used sample preparation methods for matrix related effects. The results demonstrate that human blood provides an appropriate matrix for use as a quality control material in the fully quantitative analysis of metals in turtle blood. An example for the application of this screening method is provided by comparing screening results from blood of green turtles foraging in an urban and rural region in Queensland, Australia. Potential targets for future metal biomonitoring in these regions were identified by this approach. PMID:25655987

  15. Multi-charged heavy ion acceleration from the ultra-intense short pulse laser system interacting with the metal target

    NASA Astrophysics Data System (ADS)

    Nishiuchi, M.; Sakaki, H.; Maeda, S.; Sagisaka, A.; Pirozhkov, A. S.; Pikuz, T.; Faenov, A.; Ogura, K.; Kanasaki, M.; Matsukawa, K.; Kusumoto, T.; Tao, A.; Fukami, T.; Esirkepov, T.; Koga, J.; Kiriyama, H.; Okada, H.; Shimomura, T.; Tanoue, M.; Nakai, Y.; Fukuda, Y.; Sakai, S.; Tamura, J.; Nishio, K.; Sako, H.; Kando, M.; Yamauchi, T.; Watanabe, Y.; Bulanov, S. V.; Kondo, K.

    2014-02-01

    Experimental demonstration of multi-charged heavy ion acceleration from the interaction between the ultra-intense short pulse laser system and the metal target is presented. Al ions are accelerated up to 12 MeV/u (324 MeV total energy). To our knowledge, this is far the highest energy ever reported for the case of acceleration of the heavy ions produced by the <10 J laser energy of 200 TW class Ti:sapphire laser system. Adding to that, thanks to the extraordinary high intensity laser field of ˜1021 W cm-2, the accelerated ions are almost fully stripped, having high charge to mass ratio (Q/M).

  16. Laser self-mixing sensor to monitor in situ the penetration depth during short pulse laser drilling of metal targets

    NASA Astrophysics Data System (ADS)

    Mezzapesa, Francesco P.; Ancona, Antonio; Sibillano, Teresa; De Lucia, Francesco; Dabbicco, Maurizio; Lugarà, Pietro Mario; Scamarcio, Gaetano

    2011-05-01

    Direct real-time measurements of the penetration depth during laser micromachining has been demonstrated by developing a novel ablation sensor based on laser diode feedback interferometry. Percussion drilling experiments have been performed by focusing a 120-ps pulsed fiber laser onto metallic targets with different thermal conductivity. In-situ monitoring of the material removal rate was achieved by coaxially aligning the beam probe with the ablating laser. The displacement of the ablation front was revealed with sub-micrometric resolution by analyzing the sawtooth-like induced modulation of the interferometric signal out of the detector system.

  17. A Density Functional Theory Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces

    SciTech Connect

    Liu, Bin; Greeley, Jeffrey P.

    2013-05-07

    We describe an accelerated density functional theory (DFT)-based computational strategy to determine trends in the decomposition of glycerol via elementary dehydrogenation, C–C, and C–O bond scission reactions on close-packed transition metal surfaces. Beginning with periodic DFT calculations on Pt(111), the thermochemistry of glycerol dehydrogenation on Pd(111), Rh(111), Cu(111) and Ni(111) is determined using a parameter-free, bond order-based scaling relationship. By combining the results with Brønsted–Evans–Polanyi (BEP) relationships to estimate elementary reaction barriers, free energy diagrams are developed on the respective metal surfaces, and trends concerning the relative selectivity and activity for C–C and C–O bond scission in glycerol on the various metals are obtained. The results are consistent with available theoretical and experimental literature and demonstrate that scaling relationships are capable of providing powerful insights into the catalytic chemistry of complex biomolecules.

  18. Hypoxia inducible factor prolyl hydroxylases as targets for neuroprotection by “antioxidant” metal chelators: from ferroptosis to stroke

    PubMed Central

    Speer, Rachel E.; Karuppagounder, Saravanan S.; Basso, Manuela; Sleiman, Sama; Kumar, Amit; Brand, David; Smirnova, Natalya; Gazaryan, Irina; Khim, Soah J.; Ratan, Rajiv R.

    2015-01-01

    Neurologic conditions including stroke, Alzheimer’s disease, Parkinson’s disease and Huntington’s disease are leading causes of death and long-term disability in the United States, and efforts to develop novel therapeutics for these conditions have historically had poor success in translating from bench to bedside. Hypoxia Inducible Factor-1alpha (HIF-1α) mediates a broad, evolutionarily conserved, endogenous adaptive program to hypoxia, and manipulation of components of the HIF pathway are neuroprotective in a number of human neurological diseases and experimental models. In this review, we discuss molecular components of one aspect of hypoxic adpatation in detail, and provide perspective on which targets within this pathway appear to be ripest for preventing and repairing neurodegeneration. Further, we highlight the role of HIF prolyl hydroxylases as emerging targets for the salutary effects of metal chelators on ferroptosis in vitro as well in animal models of neurological diseases. PMID:23376032

  19. Perturbation theory of structure in classical liquid mixtures: Application to metallic systems near phase separation. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Henderson, R. L.

    1974-01-01

    The partial structure factors of classical simple liquid mixtures near phase separation are dicussed. The theory is developed for particles interacting through pair potentials, and is thus appropriate both to insulating fluids, and also to metallic systems if these may be described by an effective ion-ion pair interaction. The motivation arose from consideration of metallic liquid mixtures, in which resistive anomalies have been observed near phase separation. A mean field theory correction appropriate to 3 pair potential for the effects of correlated motions in the reference fluid is studied. The work is cast in terms of functions which are closely related to the direct correlation functions of Ornstein and Zernike. The results are qualitatively in accord with physical expectations. Quantitative agreement with experiment seems to turn on the selection of the hard core reference potential in terms of the metallic effective pair potential. It is suggested that the present effective pair potentials are perhaps not properly used to calculate the metallic structure factors at long wavelength.

  20. Inside HOLMES experiment: 163Ho metallic target production for the micro-calorimeter absorber

    NASA Astrophysics Data System (ADS)

    Pizzigoni, G.; Alpert, B.; Balata, M.; Bennett, D.; Biasotti, M.; Boragno, C.; Brofferio, C.; De Gerone, M.; Dressler, R.; Faverazani, M.; Ferri, E.; Folwer, J.; Gatti, F.; Giachero, A.; Heinitz, S.; Hilton, G.; Köster, U.; Lusignoli, M.; Maino, M.; Mates, J.; Nisi, S.; Nizzolo, R.; Nucciotti, A.; Pessina, G.; Puiu, A.; Ragazzi, S.; Reintsema, C.; Ribeiro Gomes, M.; Shmidt, D.; Schumann, D.; Sisti, M.; Swetz, D.; Terranova, F.; Ullom, J.; Day, P. K.

    2016-07-01

    The main goal in the HOLMES experiment is the neutrino mass measurement using an array of 1000 micro-calorimeters with standard metallic absorber. A good isotope for such measurement is the 163Ho, those isotopes embedded in the metallic absorber will be 1011-1013. Since 163Ho is not available in nature, a dedicated process must be set up to produce the amount needed for this neutrino mass experiment. The process with the highest born-up cross-section is the neutron irradiation of Er2O3 enriched in 162Er: 162Er(n,γ)163Er →163Ho+νe, where the decay is an EC with half-life of about 75 min and the (n,γ) is about 20 barns for thermal neutron. After the neutron irradiation in the oxide powder there are several radioactive isotopes which are potentially disturbing because of the background that they cause below 5 keV. The chemical separation of holmium from the irradiation enriched Er2O3 powder is therefore mandatory and will be performed by means of ion exchange chromatography. On the end of those processes the oxide powder enriched in 162Er will have the 163Ho isotope number required. The holmium chemical state influences the end point of the EC spectrum, in order to avoid such effect it is necessary to embed in the absorber only the metallic isotope. Reduction and distillation technique allowed us to obtain a pure metallic holmium, starting from natural oxide holmium. This technique will be applied on the irradiated oxide powder to obtain the metallic 163Ho, ready to be embedded in the micro-calorimeter absorber.

  1. Theoretical investigation of the thermal hydraulic behaviour of a slab-type liquid metal target

    SciTech Connect

    Dury, T.V.; Smith, B.L.

    1996-06-01

    The thermal hydraulics codes CFDS-FLOW3D and ASTEC have been used to simulate a slabtype design of ESS spallation target. This design is single-skinned, and of tapering form (in the beam direction), with rounded sides in a cross-section through a plane normal to the beam. The coolant fluid used is mercury, under forced circulation, with an inlet temperature of 180{degrees}C. The goal of these computer studies was to understand the behaviour of the coolant flow, and hence to arrive at a design which optimises the heat extraction for a given beam power - in the sense of: (1) minimising the peak local fluid temperature within the target, (2) maintaining an acceptable temperature level and distribution over and through the target outer wall, (3) keeping the overall fluid pressure loss through the complete target to a minimum, (4) staying within the physical limits of overall size required, particularly in the region of primary spallation. Two- and three-dimensional models have been used, with different arrangements and design of internal baffles, and different coolant flow distributions at the target inlet. Nominal total inlet mass flow was 245 kg/s, and a heat deposition profile used which was based on the proton beam energy distribution. This gave a nominal total heat load of 3.23 MW - of which 8.2kW were deposited in the window steel.

  2. Viscosity contribution to the impurity resistivity of metals by means of the current-density functional theory

    NASA Astrophysics Data System (ADS)

    Nazarov, Vladimir U.; Vignale, Giovanni

    2008-03-01

    Within the time-dependent density functional theory formalism we relate the impurity resistivity ρ of a metal to the friction coefficient Q of the metal for the same impurity moving with the infinitesimally small velocity, i.e., ρ=niQ / ne^2 ,1), where ni and ne are the concentrations of the randomly distributed impurities and the valence electrons, respectively. While Eq.(1) occurs trivial within the single-particle theory with the scattering at the statically screened impurities, its general validity within the many-body theory with the dynamical exchange and correlation included presents a progress. We utilize results [1,2] on Q of the electron liquid to put the electron-electron scattering contribution into the terms of the viscosity coefficients [3]. Calculations of the residual resistivity of aluminum as a function of the atomic number of the impurity are performed, improving the agreement with experiment compared to the single- particle theory [4]. [1].V. U. Nazarov, J. M. Pitarke, C. S. Kim, and Y. Takada, Phys. Rev. B 71, 121106(R) (2005). [2].V. U. Nazarov, J. M. Pitarke, Y. Takada, G. Vignale, and Y.-C. Chang, Phys. Rev. B 76, 205103 (2007). [3].G. Vignale, C. A. Ullrich, and S. Conti, Phys. Rev. Lett. 79, 4878 (1997). [4].M. J. Puska and R. M. Nieminen, Phys. Rev. B 27, 6121 (1983).

  3. The terminal effects of chisel-shape projectile penetrating into metallic target plates

    NASA Astrophysics Data System (ADS)

    Tao, Xu; Yao, Xiaohu; Ma, Wei

    2015-09-01

    This work performs the analysis and simulation investigations of penetration behaviors of chisel-shape projectile. In analysis, the projectile is assumed to be a rigid body and the target plate is elastic-plastic material. By introducing the velocity potential function, the velocity field in target is first obtained. Then, the momentum equation is solved for determining the pressure and stress fields in the elastic and plastic regions in target. The variation of the resultant force subjected by the projectiles with the penetration depth is studied. The approximate expressions of penetration depth and the residual velocity with the initial impacting velocity are obtained for the exploration of the penetration mechanisms of the chisel-shape projectile. In numerical simulation, the main attention focuses on the dissipation mechanisms of the kinetic energy of the chisel-shape projectile in penetration process.

  4. Increasing organizational energy conservation behaviors: Comparing the theory of planned behavior and reasons theory for identifying specific motivational factors to target for change

    NASA Astrophysics Data System (ADS)

    Finlinson, Scott Michael

    Social scientists frequently assess factors thought to underlie behavior for the purpose of designing behavioral change interventions. Researchers commonly identify these factors by examining relationships between specific variables and the focal behaviors being investigated. Variables with the strongest relationships to the focal behavior are then assumed to be the most influential determinants of that behavior, and therefore often become the targets for change in a behavioral change intervention. In the current proposal, multiple methods are used to compare the effectiveness of two theoretical frameworks for identifying influential motivational factors. Assessing the relative influence of all factors and sets of factors for driving behavior should clarify which framework and methodology is the most promising for identifying effective change targets. Results indicated each methodology adequately predicted the three focal behaviors examined. However, the reasons theory approach was superior for predicting factor influence ratings compared to the TpB approach. While common method variance contamination had minimal impact on the results or conclusions derived from the present study's findings, there were substantial differences in conclusions depending on the questionnaire design used to collect the data. Examples of applied uses of the present study are discussed.

  5. Targets detection in smoke-screen image sequences using fractal and rough set theory

    NASA Astrophysics Data System (ADS)

    Yan, Xiaoke

    2015-08-01

    In this paper, a new algorithm for the detection of moving targets in smoke-screen image sequences is presented, which can combine three properties of pixel: grey, fractal dimensions and correlation between pixels by Rough Set. The first step is to locate and extract regions that may contain objects in an image by locally grey threshold technique. Secondly, the fractal dimensions of pixels are calculated, Smoke-Screen is done at different fractal dimensions. Finally, according to temporal and spatial correlations between different frames, the singular points can be filtered. The experimental results show that the algorithm can effectively increase detection probability and has robustness.

  6. Liquid nanodroplet formation through phase explosion mechanism in laser-irradiated metal targets

    NASA Astrophysics Data System (ADS)

    Mazzi, Alberto; Gorrini, Federico; Miotello, Antonio

    2015-09-01

    Some quantitative aspects of laser-irradiated pure metals, while approaching phase explosion, are still not completely understood. Here, we develop a model that describes the main quantities regulating the liquid-vapor explosive phase transition and the expulsion of liquid nanodroplets that, by solidifying, give rise to nanoparticle formation. The model combines both a thermodynamics description of the explosive phase change and a Monte Carlo simulation of the randomly generated critical vapor bubbles. The calculation is performed on a set of seven metals (Al, Fe, Co, Ni, Cu, Ag, and Au) which are frequently used in pulsed laser ablation experiments. Our final predictions about the size distribution of the liquid nanodroplets and the number ratio of liquid/vapor ejected atoms are compared, whenever possible, with available molecular dynamics simulations and experimental data.

  7. Interaction of carbon monoxide with transition metals: evolutionary insights into drug target discovery.

    PubMed

    Foresti, Roberta; Motterlini, Roberto

    2010-12-01

    The perception that carbon monoxide (CO) is poisonous and life-threatening for mammalian organisms stems from its intrinsic propensity to bind iron in hemoglobin, a reaction that ultimately leads to impaired oxygen delivery to tissues. From evolutionary and chemical perspectives, however, CO is one of the most essential molecules in the formation of biological components and its interaction with transition metals is at the origin of primordial cell signaling. Not surprisingly, mammals have gradually evolved systems to finely control the synthesis and the sensing of this gaseous molecule. Cells are indeed continuously exposed to small quantities of CO produced endogenously during the degradation of heme by constitutive and inducible heme oxygenase enzymes. We have gradually learnt that heme oxygenase-derived carbon monoxide (CO) serves as a ubiquitous signaling mediator which could be exploited for therapeutic purposes. The development of transition metal carbonyls as prototypic carbon monoxide-releasing molecules (CO-RMs) represents a novel stratagem for a safer delivery of CO-based pharmaceuticals in the treatment of various pathological disorders. This review will look back at evolution to analyze and argue that a dynamic interaction of CO with specific intracellular metal centers is the common denominator for the diversified beneficial effects mediated by this gaseous molecule. PMID:20704543

  8. Measurements of neutron emission induced by muons stopped in metal deuteride targets

    NASA Astrophysics Data System (ADS)

    Chen, M.; Steadman, S. G.; Gaudreau, M. P. J.; Luckhardt, S. C.; Parker, R. R.; Albagli, D.; Cammarata, V.; Schloh, M.; Wrighton, M. S.; Kwok, K.; Thieme, C.; Lowenstein, D. I.; Debbe, R.; Reilly, J. J.

    1990-06-01

    An 80-MeV/c negative muon beam from the Alternating Gradient Synchrotron at Brookhaven National Laboratory was used to investigate the stopping of muons inside Pd, Ti, and Y targets saturated with deuterium. Neutron emission from the targets was measured with an array of3He detectors, and in some runs, the temperature of the target was monitored as a function of time, with and without a flux of muons on the target. The neutron rates were also measured for Pd cathodes in an active electrochemical cell similar in design to those used in so-called “cold fusion” experiments, and the electrolyte solution was analyzed for excess tritium. No evidence was found for muon-catalyzed fusion at rates consistent with those claimed in “cold fusion” experiments. Neutron production from catalyzed fusion due to the presence of deuterium in palladium deuteride, PdD0.7, exposed to muons was determined to be 0.0±0.03 (stat.) ±0.25 (syst.) neutrons per stopped muon.

  9. Structural-hydraulic test of the liquid metal EURISOL target mock-up

    NASA Astrophysics Data System (ADS)

    Milenković, Rade Ž.; Dementjevs, Sergejs; Samec, Karel; Platacis, Ernests; Zik, Anatolij; Flerov, Aleksej; Manfrin, Enzo; Thomsen, Knud

    2009-08-01

    Structural-hydraulic tests of the European Isotope Separation On-Line (EURISOL) neutron converter target mock-up, named MErcury Target EXperiment 1 (METEX 1), have been conducted by Paul Scherrer Institut (PSI, Switzerland) in cooperation with Institute of Physics of the University of Latvia (IPUL, Latvia). PSI proceeded with extensive thermal-hydraulic and structural computational studies, followed by the target mock-up tests carried out on the mercury loop at IPUL. One of the main goals of the METEX 1 test is to investigate the hydraulic and structural behaviour of the EURISOL target mock-up for various inlet flow conditions (i.e. mass flow rates) and, in particular, for nominal operating flow rate and pressure in the system. The experimental results were analysed by advanced time-frequency methods such as Short-Time Fourier Transform in order to check the vibration characteristics of the mock-up and the resonance risk. The experimental results (obtained in METEX 1), which include inlet flow rate, pressure of the cover gas, total pressure loss, structural acceleration, sound and strain data, were jointly analysed together with numerical data obtained from Computational Fluid Dynamics (CFD).

  10. Measurements of neutron emission induced by muons stopped in metal deuteride targets

    SciTech Connect

    Chen, M.; Steadman, S.G.; Gaudreau, M.P.J.; Luckhardt, S.C.; Parker, R.R.; Albagli, D.; Cammarata, V.; Schloh, M.; Wrighton, M.S.; Kwok, K.; Thieme, C.; Lowenstein, D.I.; Debbe, R.; Reilly, J.J.; Brookhaven National Lab., Upton, NY )

    1989-01-01

    An 80 MeV/c negative muon beam from the Alternating Gradient Synchrotron at Brookhaven National Laboratory was used to investigate the stopping of muons inside Pd, Ti and Y targets saturated with deuterium. Neutron emission from the targets was measured with an array of {sup 3}He detectors, and in some runs, the temperature of the target was monitored as a function of time, with and without a flux of muons on the target. The neutron rates were also measured for Pd cathodes in an active electrochemical cell similar in design to those used in so-called cold-fusion'' experiments, and the electrolyte solution was analyzed for excess tritium at rates consistent with these claimed in cold fusion'' experiments. Neutron production catalyzed fusion due to the presence of deuterium in palladium deuteride, PdD{sub 0.7}, exposed to muons was determined in palladium 0.0 {plus minus} 0.03 (stat.) {plus minus} 0.25 (syst.) neutrons per stored muon. 15 refs., 5 figs.

  11. Targeting high value metals in lithium-ion battery recycling via shredding and size-based separation.

    PubMed

    Wang, Xue; Gaustad, Gabrielle; Babbitt, Callie W

    2016-05-01

    Development of lithium-ion battery recycling systems is a current focus of much research; however, significant research remains to optimize the process. One key area not studied is the utilization of mechanical pre-recycling steps to improve overall yield. This work proposes a pre-recycling process, including mechanical shredding and size-based sorting steps, with the goal of potential future scale-up to the industrial level. This pre-recycling process aims to achieve material segregation with a focus on the metallic portion and provide clear targets for subsequent recycling processes. The results show that contained metallic materials can be segregated into different size fractions at different levels. For example, for lithium cobalt oxide batteries, cobalt content has been improved from 35% by weight in the metallic portion before this pre-recycling process to 82% in the ultrafine (<0.5mm) fraction and to 68% in the fine (0.5-1mm) fraction, and been excluded in the larger pieces (>6mm). However, size fractions across multiple battery chemistries showed significant variability in material concentration. This finding indicates that sorting by cathode before pre-treatment could reduce the uncertainty of input materials and therefore improve the purity of output streams. Thus, battery labeling systems may be an important step towards implementation of any pre-recycling process. PMID:26577459

  12. Cytoplasmic membrane is the target organelle for transition metal mediated damage induced by paraquat in Escherichia coli

    SciTech Connect

    Kohen, R.; Chevion, M.

    1988-04-05

    Bacterial survival indicates that copper or iron is an essential mediator in paraquat toxicity in Escherichia coli. In this study the authors have identified the cytoplasmic membrane as a target organelle in metal-mediated paraquat toxicity and have demonstrated the complete correlation of the membrane damage with the levels of adventitious copper (or iron). The extent of membrane damage was related by use of four parameters: (a) the level of cellular ATP, (b) the level of cellular potassium, (c) the cellular capacity to accumulate and retain radiolabeled leucine, and (d) the cellular integrity as reflected by transmission electron microscopy (TEM). Exposure of bacterial cells to a combination of paraquat and copper caused a marked decline in parameters a, b, and c. This decline was found to occur in parallel with, or even to precede, the sharp loss of survival of E. coli under the same conditions. Likewise, TEM micrographs clearly indicated alternations in cellular structure that possibly reflect sites of detachment of the cytoplasmic membrane from the bacterial capsule. In contradistinction, copper alone or paraquat alone could not bring about similar changes in cellular structure. These findings are in accord with the suggested site-specific metal-mediated Haber-Weiss mechanism for paraquat toxicity and support our notion that specific chelators of transition metals could reduce or prevent the biological deleterious effects of this herbicide.

  13. A Theory for the RF Surface Field for Various Metals at the Destructive Breakdown Limit

    SciTech Connect

    Wilson, Perry B.; /SLAC

    2007-03-06

    By destructive breakdown we mean a breakdown event that results in surface melting over a macroscopic area in a high E-field region of an accelerator structure. A plasma forms over the molten area, bombarding the surface with an intense ion current ({approx} 10{sup 8} A/cm{sup 2}), equivalent to a pressure of about a thousand Atmospheres. This pressure in turn causes molten copper to migrate away from the iris tip, resulting in measurable changes in the iris shape. The breakdown process can be roughly divided into four stages: (1) the formation of ''plasma spots'' at field emission sites, each spot leaving a crater-like footprint; (2) crater clustering, and the formation of areas with hundreds of overlapping craters; (3) surface melting in the region of a crater cluster; (4) the process after surface melting that leads to destructive breakdown. The physics underlying each of these stages is developed, and a comparison is made between the theory and experimental evidence whenever possible. The key to preventing breakdown lies in stage (3). A single plasma spot emits a current of several amperes, a portion of which returns to impact the surrounding area with a power density on the order 10{sup 7} Watt/cm{sup 2}. This power density is not quite adequate to melt the surrounding surface on a time scale short compared to the rf pulse length. In a crater field, however, the impact areas from multiple plasma spots overlap to provide sufficient power density for surface melting over an area on the order of 0.1 mm{sup 2} or more. The key to preventing breakdown is to choose an iris tip material that requires the highest power density (proportional to the square of the rf surface field) for surface melting, taking into account the penetration depth of the impacting electrons. The rf surface field required for surface melting (relative to copper) has been calculated for a large number elementary metals, plus stainless-steel and carbon.

  14. A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.

    PubMed

    Matsui, Toru; Kitagawa, Yasutaka; Shigeta, Yasuteru; Okumura, Mitsutaka

    2013-07-01

    We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality. PMID:26583980

  15. Large-signal model of the bilayer graphene field-effect transistor targeting radio-frequency applications: Theory versus experiment

    NASA Astrophysics Data System (ADS)

    Pasadas, Francisco; Jiménez, David

    2015-12-01

    Bilayer graphene is a promising material for radio-frequency transistors because its energy gap might result in a better current saturation than the monolayer graphene. Because the great deal of interest in this technology, especially for flexible radio-frequency applications, gaining control of it requires the formulation of appropriate models for the drain current, charge, and capacitance. In this work, we have developed them for a dual-gated bilayer graphene field-effect transistor. A drift-diffusion mechanism for the carrier transport has been considered coupled with an appropriate field-effect model taking into account the electronic properties of the bilayer graphene. Extrinsic resistances have been included considering the formation of a Schottky barrier at the metal-bilayer graphene interface. The proposed model has been benchmarked against experimental prototype transistors, discussing the main figures of merit targeting radio-frequency applications.

  16. Large-signal model of the bilayer graphene field-effect transistor targeting radio-frequency applications: Theory versus experiment

    SciTech Connect

    Pasadas, Francisco Jiménez, David

    2015-12-28

    Bilayer graphene is a promising material for radio-frequency transistors because its energy gap might result in a better current saturation than the monolayer graphene. Because the great deal of interest in this technology, especially for flexible radio-frequency applications, gaining control of it requires the formulation of appropriate models for the drain current, charge, and capacitance. In this work, we have developed them for a dual-gated bilayer graphene field-effect transistor. A drift-diffusion mechanism for the carrier transport has been considered coupled with an appropriate field-effect model taking into account the electronic properties of the bilayer graphene. Extrinsic resistances have been included considering the formation of a Schottky barrier at the metal-bilayer graphene interface. The proposed model has been benchmarked against experimental prototype transistors, discussing the main figures of merit targeting radio-frequency applications.

  17. Target organs of the Manila clam Ruditapes philippinarum for studying metal accumulation and biomarkers in pollution monitoring: laboratory and in-situ transplantation experiments.

    PubMed

    Won, Eun-Ji; Kim, Kyung-Tae; Choi, Jin-Young; Kim, Eun-Soo; Ra, Kongtae

    2016-08-01

    To characterize the target organs of the Manila clam Ruditapes philippinarum for use in environmental study, the accumulation of trace metals and three biomarkers was measured in different organs. Exposure with Cu and Pb carried out under laboratory conditions revealed a linear uptake of metals throughout the experimental period in each tissue. In particular, significant increase was observed in gills and mantle. The increase of intracellular reactive oxygen species showed the great potential of gills as a target tissue for both Cu and Pb exposure. The highest activity of glutathione S-transferase and their relative increase in activity were also observed in gills. Metallothionein-like protein levels, however, increased greatly in the digestive gland and mantle during Cu and Pb exposure, respectively, although all tissues, except the foot, showed significant changes after 24 h of metal exposure. In the field study, the highest concentration of metals was recorded in the gills and mantle, accounting for over 50 % of the total accumulated metal in all sites. Additionally, Cu and Pb increased significantly in these two organs, respectively. However, the order of accumulation rate in laboratory exposure was not concomitant with those of the lab-based study, suggesting that different routes of metal uptake and exposure duration induce distinct partitioning of metals and regulating system in R. philippinarum. These series of exposure studies demonstrated that gills, mantle, and digestive gland in R. philippinarum are potential target tissues in environmental monitoring study using metal concentrations and biomarkers. PMID:27450372

  18. Quantitative analysis and prediction of experimental observations on quasi-static hysteretic metal-ferroelectric-metal-insulator-semiconductor FET and its dynamic behaviour based on Landau theory

    NASA Astrophysics Data System (ADS)

    Li, Yang; Lian, Yong; Samudra, Ganesh S.

    2015-04-01

    Due to internal voltage amplification induced by the negative capacitance of ferroelectrics, the metal-ferroelectric-metal-insulator-semiconductor (MFMIS) FET has been widely investigated to explore its potential application in low power devices. Based on Landau theory and stability criterion, a simulation program is implemented and MFMIS structure is quantitatively analyzed. The results show that it can be appropriately designed for both integrated circuits and memory devices by tuning capacitances contributed by MOSFET dielectric stack and ferroelectrics. Our simulation results on electrical characteristics of ferroelectric devices agree well with both quasi-static and dynamic experimental observations. The influence of the ferroelectric/dielectric layer thickness and area as well as temperature on hysteretic polarization-electric field characteristic of a ferroelectric are successfully explained. For a C-V loop sweeping over the gate voltage in MFMIS, possible asymmetry in the accessible negative capacitance region is also interpreted. Moreover, experimentally observed reduction in the equivalent capacitance of the ferroelectric-dielectric bilayer at high frequency is confirmed by Landau-Khalatnikov theory based simulation. Our work provides a more complete and explicit analytical treatment to understand the effect of negative capacitance of a ferroelectric on device performance.

  19. Effects study on the thermal stresses in a LEU metal foil annular target.

    PubMed

    Govindarajan, Srisharan G; Solbrekken, Gary L

    2015-09-01

    The effects of fission gas pressure, uranium swelling and thermal contact conductance on the thermal-mechanical behavior of an annular target containing a low-enriched uranium foil (LEU) encapsulated in a nickel foil have been presented in this paper. The draw-plug assembly method is simulated to obtain the residual stresses, which are applied to the irradiation model as initial inputs, and the integrated assembly-irradiation process is simulated as an axisymmetric problem using the commercial finite element code Abaqus FEA. Parametric studies were performed on the LEU heat generation rate and the results indicate satisfactory irradiation performance of the annular target. The temperature and stress margins have been provided along with a discussion of the results. PMID:26036440

  20. Targeting Parents for Childhood Weight Management: Development of a Theory-Driven and User-Centered Healthy Eating App

    PubMed Central

    Lahiri, Sudakshina; Brown, Katherine Elizabeth

    2015-01-01

    Background The proliferation of health promotion apps along with mobile phones' array of features supporting health behavior change offers a new and innovative approach to childhood weight management. However, despite the critical role parents play in children’s weight related behaviors, few industry-led apps aimed at childhood weight management target parents. Furthermore, industry-led apps have been shown to lack a basis in behavior change theory and evidence. Equally important remains the issue of how to maximize users’ engagement with mobile health (mHealth) interventions where there is growing consensus that inputs from the commercial app industry and the target population should be an integral part of the development process. Objective The aim of this study is to systematically design and develop a theory and evidence-driven, user-centered healthy eating app targeting parents for childhood weight management, and clearly document this for the research and app development community. Methods The Behavior Change Wheel (BCW) framework, a theoretically-based approach for intervention development, along with a user-centered design (UCD) philosophy and collaboration with the commercial app industry, guided the development process. Current evidence, along with a series of 9 focus groups (total of 46 participants) comprised of family weight management case workers, parents with overweight and healthy weight children aged 5-11 years, and consultation with experts, provided data to inform the app development. Thematic analysis of focus groups helped to extract information related to relevant theoretical, user-centered, and technological components to underpin the design and development of the app. Results Inputs from parents and experts working in the area of childhood weight management helped to identify the main target behavior: to help parents provide appropriate food portion sizes for their children. To achieve this target behavior, the behavioral diagnosis

  1. Thermal effects in the shear-transformation-zone theory of amorphous plasticity: comparisons to metallic glass data.

    PubMed

    Falk, M L; Langer, J S; Pechenik, L

    2004-07-01

    We extend our earlier shear-transformation-zone theory of amorphous plasticity to include the effects of thermally assisted molecular rearrangements. This version of our theory is a substantial revision and generalization of conventional theories of flow in noncrystalline solids. As in our earlier work, it predicts a dynamic transition between jammed and flowing states at a yield stress. Below that yield stress, it now describes thermally assisted creep. We show that this theory accounts for the experimentally observed strain-rate dependence of the viscosity of metallic glasses, and that it also captures many of the details of the transient stress-strain behavior of those materials during loading. In particular, it explains the apparent onset of superplasticity at sufficiently high stress as a transition between creep at low stresses and plastic flow near the yield stress. We also argue that there are internal inconsistencies in the conventional theories of these deformation processes, and suggest ways in which further experimentation as well as theoretical analysis may lead to better understanding of a broad range of nonequilibrium phenomena. PMID:15324056

  2. Electronic specific heat enhancement in the half-metallic ferromagnet Cro2 explained by Fermi Liquid Theory

    NASA Astrophysics Data System (ADS)

    Chura, Raul; Bedell, Kevin

    2007-03-01

    Available data on the electronic specific heat of the half-metallic ferromagnet (HMF) CrO2, show that the obtained experimental values are systematically greater than the corresponding theoretical ones calculated through various band theory methods. This discrepancy is due to the presence of many-electron correlation effects (spin fluctuations, strong electron-magnon scattering) which are not taken into account in the band theory calculations. A renormalization of the band theory results is therefore needed to account for the observed enhancement in the value of the specific heat. A microscopic many-electron approach has been proposed and explains the referred enhancement in terms of non-quasiparticle effects. It has been argued that Fermi liquid theory is not sufficient to provide the appropriate renormalization able to explain the observed enhancement in the electronic specific heat of HMFs. Contrary to this statement, we have shown that the introduction of a spin-dependent density of states, in the framework of the Fermi liquid theory for spin polarized systems, gives place to a renormalization which, indeed, provides a reasonable account of the observed enhancement in the electronic specific heat of the HMF CrO2.

  3. Multispectral Detection with Metal-Dielectric Filters: An Investigation in Several Wavelength Bands with Temporal Coupled-Mode Theory

    NASA Astrophysics Data System (ADS)

    Lesmanne, Emeline; Espiau de Lamaestre, Roch; Boutami, Salim; Durantin, Cédric; Dussopt, Laurent; Badano, Giacomo

    2016-09-01

    Multispectral infrared (IR) detection is of great interest to enhance our ability to gather information from a scene. Filtering is a low-cost alternative to the complex multispectral device architectures to which the IR community has devoted much attention. Multilayer dielectric filters are standard in industry, but they require changing the thickness of at least one layer to tune the wavelength. Here, we pursue an approach based on apertures in a metallic layer of fixed thickness, in which the filtered wavelengths are selected by varying the aperture geometry. In particular, we study filters made of at least one sheet of resonating apertures in metal embedded in dielectrics. We will discuss two interesting problems that arise when one attempts to design such filters. First, metallic absorption must be taken into account. Second, the form and size of the pattern is limited by lithography. We will present some design examples and an attempt at explaining the filtering behavior based on the temporal coupled mode theory. That theory models the filter as a resonator interacting with the environment via loss channels. The transmission is solely determined by the loss rates associated with those channels. This model allows us to give a general picture of the filtering performance and compare their characteristics at different wavelength bands.

  4. Multispectral Detection with Metal-Dielectric Filters: An Investigation in Several Wavelength Bands with Temporal Coupled-Mode Theory

    NASA Astrophysics Data System (ADS)

    Lesmanne, Emeline; Espiau de Lamaestre, Roch; Boutami, Salim; Durantin, Cédric; Dussopt, Laurent; Badano, Giacomo

    2016-04-01

    Multispectral infrared (IR) detection is of great interest to enhance our ability to gather information from a scene. Filtering is a low-cost alternative to the complex multispectral device architectures to which the IR community has devoted much attention. Multilayer dielectric filters are standard in industry, but they require changing the thickness of at least one layer to tune the wavelength. Here, we pursue an approach based on apertures in a metallic layer of fixed thickness, in which the filtered wavelengths are selected by varying the aperture geometry. In particular, we study filters made of at least one sheet of resonating apertures in metal embedded in dielectrics. We will discuss two interesting problems that arise when one attempts to design such filters. First, metallic absorption must be taken into account. Second, the form and size of the pattern is limited by lithography. We will present some design examples and an attempt at explaining the filtering behavior based on the temporal coupled mode theory. That theory models the filter as a resonator interacting with the environment via loss channels. The transmission is solely determined by the loss rates associated with those channels. This model allows us to give a general picture of the filtering performance and compare their characteristics at different wavelength bands.

  5. General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function

    NASA Astrophysics Data System (ADS)

    Stradi, Daniele; Martinez, Umberto; Blom, Anders; Brandbyge, Mads; Stokbro, Kurt

    2016-04-01

    Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex physics governing their operating principles. Here we introduce an atomistic approach based on density functional theory and nonequilibrium Green's function, which includes all the relevant ingredients required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via I -Vbias curve simulations. We apply this method to characterize an Ag/Si interface relevant for photovoltaic applications and study the rectifying-to-Ohmic transition as a function of the semiconductor doping. We also demonstrate that the standard "activation energy" method for the analysis of I -Vbias data might be inaccurate for nonideal interfaces as it neglects electron tunneling, and that finite-size atomistic models have problems in describing these interfaces in the presence of doping due to a poor representation of space-charge effects. Conversely, the present method deals effectively with both issues, thus representing a valid alternative to conventional procedures for the accurate characterization of metal-semiconductor interfaces.

  6. R&D-needs and opportunities to broaden the data base on materials and technology for liquid metal spallation targets

    SciTech Connect

    Bauer, G.S.

    1996-06-01

    Liquid metals have so far only been used to a very limited extent as spallation targets, notably at the ISOLDE-facility at CERN (Pb and La) to produce radioactive isotopes. Virtually no systematic studies have been carried out so far. The available data base is by no means sufficient to answer conclusively very important questions such as predicting reliably the service time of medium-to-high power target systems or determining precisely what technological measures are required and appropriate to maintain an optimum coolant quality, to mitigate the effects of pressure waves in short pulse sources and others. During the workshop several areas have been identified, where there exists an urgent need for improved knowledge and reliable data, and opportunities have been presented to acquire such knowledge and to generate such data. Opportunities to do such research and pertinent know-how, although scarce, are spread over institutions in several countries, and efforts to use these opportunities often require substantial resources both in man power and money. The workshop participants therefore unanimously supported the view that a coordinated and internationally concerted effort should be undertaken to make the best possible use of existing opportunities and available resources in order to develop the knowledge and technology necessary for the deployment and safe operation of target systems suitable for pulsed spallation neutron sources in the multi-megawatt range of beam power.

  7. Highly conductive indium zinc oxide prepared by reactive magnetron cosputtering technique using indium and zinc metallic targets

    SciTech Connect

    Tsai, T. K.; Chen, H. C.; Lee, J. H.; Huang, Y. Y.; Fang, J. S.

    2010-05-15

    Zn-doped In{sub 2}O{sub 3} film is frequently deposited from an oxide target; but the use of metallic target is increasingly expected as preparing the film with comparable properties. This work aimed to prepare a highly conductive and transparent Zn-doped In{sub 2}O{sub 3} thin film on Corning Eagle{sup 2000} glass substrate by magnetron cosputtering method using indium and zinc targets. Structural characterization was performed using x-ray diffraction and x-ray photoelectron spectroscopy. The film had an amorphous structure when the film was prepared on an unheated substrate, but had an In{sub 2}O{sub 3} polycrystalline structure when the film was deposited on 150 and 300 deg. C substrates. The electrical properties of the film were greatly affected by annealing; the Zn-doped In{sub 2}O{sub 3} film had a low resistivity of 6.1x10{sup -4} {Omega} cm and an average transmittance of 81.7% when the film was deposited without substrate heating and followed a 600 deg. C annealing.

  8. Computational study of the generation of crystal defects in a bcc metal target irradiated by short laser pulses

    NASA Astrophysics Data System (ADS)

    Lin, Zhibin; Johnson, Robert A.; Zhigilei, Leonid V.

    2008-06-01

    The generation of crystal defects in a Cr target irradiated by a short, 200 fs, laser pulse is investigated in computer simulations performed with a computational model that combines the classical molecular dynamics method with a continuum description of the laser excitation of conduction band electrons, electron-phonon coupling, and electron heat conduction. Interatomic interactions are described by the embedded atom method (EAM) potential with a parametrization designed for Cr. The potential is tested by comparing the properties of the EAM Cr material with experimental data and predictions of density functional theory calculations. The simulations are performed at laser fluences close to the threshold for surface melting. Fast temperature variation and strong thermoelastic stresses produced by the laser pulse are causing surface melting and epitaxial resolidification, transient appearance of a high density of stacking faults along the {110} planes, and generation of a large number of point defects (vacancies and self-interstitials). The stacking faults appear as a result of internal shifts in the crystal undergoing a rapid uniaxial expansion in the direction normal to the irradiated surface. The stacking faults are unstable and disappear shortly after the laser-induced tensile stress wave leaves the surface region of the target. Thermally activated generation of vacancy-interstitial pairs during the initial temperature spike and quick escape of highly mobile self-interstitials to the melting front or the free surface of the target, along with the formation of vacancies at the solid-liquid interface during the fast resolidification process, result in a high density of vacancies, on the order of 10-3 per lattice site, created in the surface region of the target. The strong supersaturation of vacancies can be related to the incubation effect in multipulse laser ablation/damage and should play an important role in mixing/alloying of multicomponent or composite

  9. Features of the synthesis of nanocolloid oxides by laser ablation of bulk metal targets in solutions

    NASA Astrophysics Data System (ADS)

    Lapin, Ivan N.; Svetlichnyi, Valery A.

    2015-12-01

    Laser ablation of bulk targets in a fluid -- a promising new method for the synthesis of "pure" nanocolloids. Nanocrystalline materials produced by laser ablation are widely used in biology, medicine, and catalysis. High local temperature during ablation and large surface area of the particles promote chemical reactions and the formation of a complex composition of nanoparticles. In this paper the characteristics of the process of ablation and the obtaining of nanoparticles in a liquid by laser ablation of active materials (Zn, Ce, Ti, Si) were studied. Ways of increasing the productivity of laser ablation were discussed. Characterization of nanocolloids and nanocrystalline powders were performed.

  10. Magneto-Rayleigh-Taylor Instability: Theory and simulation in planar and cylindrical pulsed power targets

    NASA Astrophysics Data System (ADS)

    Weis, Matthew R.

    Cylindrical liner implosions in the Magnetized Liner Inertial Fusion (MagLIF) concept are susceptible to the magneto-Rayleigh-Taylor instability (MRT). The danger of MRT enters in two phases, (1) during the main implosion, the outer surface of the liner is MRT unstable, and (2) during the short time period when the liner decelerates onto hot fuel, the inner surface becomes unstable. Growth of MRT on the outer surface may also feedthrough, which may seed the inner surface leading to high MRT growth in the second phase. If MRT growth becomes large enough, confinement of the fuel is lost. To characterize MRT we solve the linearized, ideal MHD equations in both planar and cylindrical geometries, including the presence of an axial magnetic field and the effects of sausage and kink modes (present in cylindrical coordinates only). In general, the total instability growth rates in cylindrical geometry are found to be larger than those in planar geometry. MRT and feedthrough is shown to be suppressed by strong magnetic field line bending (tension). However, for the same amount of field line bending, feedthrough is the most stabilized. Application of the planar and the cylindrical model to results from the Z-machine at Sandia National Laboratories is presented. Analytic MRT growth rates for a typical magnetized MagLIF-like implosion show the kink mode to be the fastest growing early and very late in the liner implosion (during deceleration). 1D HYDRA MHD simulations are used to generate realistic, evolving profiles (in density, pressure, and magnetic field) during the implosion from which instantaneous growth rates can be computed exactly, using either the planar or cylindrical analytic formulae developed in this thesis. Sophisticated 2D HYDRA MHD simulations were also performed to compare with the analytic theory and experimental results. In 2D, highly compressed axial magnetic fields can reduce the growth of perturbations at the fuel/liner interface during the implosion

  11. Comments on the possibility of cavitation in liquid metal targets for pulsed spallation neutron sources

    SciTech Connect

    Carpenter J.M.

    1996-06-01

    When short pulses of protons strike the volume of a liquid target, the rapid heating produces a pressurized region which relaxes as the pressure wave propagates outward. Skala and Bauer have modeled the effects of the pressure wave impinging on the container walls of a liquid mercury target under ESS conditions. They find that high pressures and high wall stresses result if the medium is uniform, nearly incompressible liquid. The pressure and the stresses are much reduced if the liquid contains bubbles of helium, due to their high compressibility. However, according to the calculation, the pressure still reaches an atmosphere or so at the surface, which reflects the compressive wave as a rarefaction wave of the same magnitude. Even such modest underpressures can lead to the growth of bubbles (cavitation) at or near the surface, which can collapse violently and erode the container surface. It is necessary to avoid this. Leighton provides a wide ranging discussion of pressure waves in bubbly media, which may provide insights into the nature and control of cavitation phenomena. The paper surveys some of the relevant information from that source.

  12. High brightness EUV sources based on laser plasma at using droplet liquid metal target

    NASA Astrophysics Data System (ADS)

    Vinokhodov, A. Yu; Krivokorytov, M. S.; Sidelnikov, Yu V.; Krivtsun, V. M.; Medvedev, V. V.; Koshelev, K. N.

    2016-05-01

    We present the study of a source of extreme ultraviolet (EUV) radiation based on laser plasma generated due to the interaction of radiation from a nanosecond Nd : YAG laser with a liquidmetal droplet target consisting of a low-temperature eutectic indium–tin alloy. The generator of droplets is constructed using a commercial nozzle and operates on the principle of forced capillary jet decomposition. Long-term spatial stability of the centre-of-mass position of the droplet with the root-mean-square deviation of ~0.5 μm is demonstrated. The use of a low-temperature working substance instead of pure tin increases the reliability and lifetime of the droplet generator. For the time- and space-averaged power density of laser radiation on the droplet target 4 × 1011 W cm-2 and the diameter of radiating plasma ~80 μm, the mean efficiency of conversion of laser energy into the energy of EUV radiation at 13.5 +/- 0.135 nm equal to 2.3% (2π sr)-1 is achieved. Using the doublepulse method, we have modelled the repetitively pulsed regime of the source operation and demonstrated the possibility of its stable functioning with the repetition rate up to 8 kHz for the droplet generation repetition rate of more than 32 kHz, which will allow the source brightness to be as large as ~0.96 kW (mm2 sr)-1.

  13. High brightness EUV sources based on laser plasma at using droplet liquid metal target

    NASA Astrophysics Data System (ADS)

    Vinokhodov, A. Yu; Krivokorytov, M. S.; Sidelnikov, Yu V.; Krivtsun, V. M.; Medvedev, V. V.; Koshelev, K. N.

    2016-05-01

    We present the study of a source of extreme ultraviolet (EUV) radiation based on laser plasma generated due to the interaction of radiation from a nanosecond Nd : YAG laser with a liquidmetal droplet target consisting of a low-temperature eutectic indium–tin alloy. The generator of droplets is constructed using a commercial nozzle and operates on the principle of forced capillary jet decomposition. Long-term spatial stability of the centre-of-mass position of the droplet with the root-mean-square deviation of ~0.5 μm is demonstrated. The use of a low-temperature working substance instead of pure tin increases the reliability and lifetime of the droplet generator. For the time- and space-averaged power density of laser radiation on the droplet target 4 × 1011 W cm-2 and the diameter of radiating plasma ~80 μm, the mean efficiency of conversion of laser energy into the energy of EUV radiation at 13.5 ± 0.135 nm equal to 2.3% (2π sr)-1 is achieved. Using the doublepulse method, we have modelled the repetitively pulsed regime of the source operation and demonstrated the possibility of its stable functioning with the repetition rate up to 8 kHz for the droplet generation repetition rate of more than 32 kHz, which will allow the source brightness to be as large as ~0.96 kW (mm2 sr)-1.

  14. Inorganic metal hydroxide nanoparticles for targeted cellular uptake through clathrin-mediated endocytosis.

    PubMed

    Oh, Jae-Min; Choi, Soo-Jin; Lee, Go-Eun; Kim, Jung-Eun; Choy, Jin-Ho

    2009-01-01

    Layered double hydroxides (LDHs) are biocompatible materials which can be used as drug-delivery nanovehicles. In order to define the optimum size of LDH nanoparticles for efficient cellular uptake and drug-delivery pathway, we prepared different sized LDH nanoparticles with narrow size distribution by modulating the crystal growth rate, and labelled each LDH particle with a fluorophore using a silane coupling reaction. The cellular uptake rate of LDHs was found to be highly dependent on particle size (50 > 200 > or = 100 > 350 nm), whose range of 50 to 200 nm was selectively internalized into cells through clathrin-mediated endocytosis with enhanced permeability and retention. Our study clearly shows that not only the particle size plays an important role in the endocytic pathway and processing, but also the size control of LDH nanoparticles results in their targeted uptake to site-specific clathrin-mediated endocytosis. This result provides a new perspective for the design of LDH nanoparticles with maximum ability towards targeted drug delivery. PMID:18988236

  15. Molecular design of specific metal-binding peptide sequences from protein fragments: theory and experiment.

    PubMed

    Kozísek, Milan; Svatos, Ales; Budesínský, Milos; Muck, Alexander; Bauer, Mikael C; Kotrba, Pavel; Ruml, Tomás; Havlas, Zdenek; Linse, Sara; Rulísek, Lubomír

    2008-01-01

    A novel strategy is presented for designing peptides with specific metal-ion chelation sites, based on linking computationally predicted ion-specific combinations of amino acid side chains coordinated at the vertices of the desired coordination polyhedron into a single polypeptide chain. With this aim, a series of computer programs have been written that 1) creates a structural combinatorial library containing Zi-(X)n-Zj sequences (n=0-14; Z: amino acid that binds the metal through the side chain; X: any amino acid) from the existing protein structures in the non-redundant Protein Data Bank; 2) merges these fragments into a single Z1-(X)n1 -Z2-(X)n2 -Z3-(X)n3 -...-Zj polypeptide chain; and 3) automatically performs two simple molecular mechanics calculations that make it possible to estimate the internal strain in the newly designed peptide. The application of this procedure for the most M2+-specific combinations of amino acid side chains (M: metal; see L. Rulísek, Z. Havlas J. Phys. Chem. B 2003, 107, 2376-2385) yielded several peptide sequences (with lengths of 6-20 amino acids) with the potential for specific binding with six metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+ and Hg2+). The gas-phase association constants of the studied metal ions with these de novo designed peptides were experimentally determined by MALDI mass spectrometry by using 3,4,5-trihydroxyacetophenone as a matrix, whereas the thermodynamic parameters of the metal-ion coordination in the condensed phase were measured by isothermal titration calorimetry (ITC), chelatometry and NMR spectroscopy methods. The data indicate that some of the computationally predicted peptides are potential M2+-specific metal-ion chelators. PMID:18633954

  16. Multi-charged heavy ion acceleration from the ultra-intense short pulse laser system interacting with the metal target.

    PubMed

    Nishiuchi, M; Sakaki, H; Maeda, S; Sagisaka, A; Pirozhkov, A S; Pikuz, T; Faenov, A; Ogura, K; Kanasaki, M; Matsukawa, K; Kusumoto, T; Tao, A; Fukami, T; Esirkepov, T; Koga, J; Kiriyama, H; Okada, H; Shimomura, T; Tanoue, M; Nakai, Y; Fukuda, Y; Sakai, S; Tamura, J; Nishio, K; Sako, H; Kando, M; Yamauchi, T; Watanabe, Y; Bulanov, S V; Kondo, K

    2014-02-01

    Experimental demonstration of multi-charged heavy ion acceleration from the interaction between the ultra-intense short pulse laser system and the metal target is presented. Al ions are accelerated up to 12 MeV/u (324 MeV total energy). To our knowledge, this is far the highest energy ever reported for the case of acceleration of the heavy ions produced by the <10 J laser energy of 200 TW class Ti:sapphire laser system. Adding to that, thanks to the extraordinary high intensity laser field of ∼10(21) W cm(-2), the accelerated ions are almost fully stripped, having high charge to mass ratio (Q/M). PMID:24593609

  17. Production of CeO2 Nanoparticles by Method of Laser Ablation of Bulk Metallic Cerium Targets in Liquid

    NASA Astrophysics Data System (ADS)

    Svetlichnyi, V. A.; Lapin, I. N.

    2016-03-01

    The method of pulsed laser ablation in liquid was used to synthesize dispersions of cerium oxide nanoparticles when subjecting a metallic cerium target in water and alcohol to basic frequency radiation of the nanosecond Nd:YAG laser (1064 nm, 7 ns, 20 Hz). Researchers have studied the effect of laser radiation parameters, duration of impact, and optical scheme of experiment on the ablation process. The average rate of nanoparticle production was 50 mg/h in water and 25 mg/h in alcohol. Researchers have studied the size characteristics and crystalline structure of the nanoparticles produced. The particles have bimodal size distribution with 6 nm and 25 nm maximums. The average crystallite size is 17-19 nm. The crystalline structure of nanoparticles, namely cubic cerium oxide (fluorite structure), space group Fm-3m, is confirmed by the X-ray diffraction data, as well as optical absorption spectra and Raman spectroscopy.

  18. Absorption of light by excitons and trions in monolayers of metal dichalcogenide MoS2: Experiments and theory

    NASA Astrophysics Data System (ADS)

    Zhang, Changjian; Wang, Haining; Chan, Weimin; Manolatou, Christina; Rana, Farhan

    2014-05-01

    We measure the optical-absorption spectra and optical conductivities of excitons and trions in monolayers of metal dichalcogenide MoS2 and compare the results with theoretical models. Our results show that the Wannier-Mott model for excitons with modifications to account for small exciton radii and large exciton relative wave function spread in momentum space, phase space blocking due to Pauli exclusion in doped materials, and wave-vector-dependent dielectric constant gives results that agree well with experiments. The measured exciton optical-absorption spectra are used to obtain experimental estimates for the exciton radii that fall in the 7-10Å range and agree well with theory. The measured trion optical-absorption spectra are used to obtain values for the trion radii that also agree well with theory. The measured values of the exciton and trion radii correspond to binding energies that are in good agreement with values obtained from first-principles calculations.

  19. Theory of Bose-Einstein condensation mechanism for deuteron-induced nuclear reactions in micro/nano-scale metal grains and particles.

    PubMed

    Kim, Yeong E

    2009-07-01

    Recently, there have been many reports of experimental results which indicate occurrences of anomalous deuteron-induced nuclear reactions in metals at low energies. A consistent conventional theoretical description is presented for anomalous low-energy deuteron-induced nuclear reactions in metal. The theory is based on the Bose-Einstein condensate (BEC) state occupied by deuterons trapped in a micro/nano-scale metal grain or particle. The theory is capable of explaining most of the experimentally observed results and also provides theoretical predictions, which can be tested experimentally. Scalabilities of the observed effects are discussed based on theoretical predictions. PMID:19440686

  20. Screening of catalytic oxygen reduction reaction activity of metal-doped graphene by density functional theory

    NASA Astrophysics Data System (ADS)

    Chen, Xin; Chen, Shuangjing; Wang, Jinyu

    2016-08-01

    Graphene doping is a promising direction for developing effective oxygen reduction reaction (ORR) catalysts. In this paper, we computationally investigated the ORR performance of 10 kinds of metal-doped graphene (M-G) catalysts, namely, Al-, Si-, Mn-, Fe-, Co-, Ni-, Pd-, Ag-, Pt-, and Au-G. The results shown that the binding energies of the metal atoms incorporated into the graphene vacancy are higher than their bulk cohesive energies, indicating the formed M-G catalysts are even more stable than the corresponding bulk metal surfaces, and thus avoid the metals dissolution in the reaction environment. We demonstrated that the linear relation among the binding energies of the ORR intermediates that found on metal-based materials does not hold for the M-G catalysts, therefore a single binding energy of intermediate alone is not sufficient to evaluate the ORR activity of an arbitrary catalyst. By analysis of the detailed ORR processes, we predicted that the Au-, Co-, and Ag-G materials can be used as the ORR catalysts.

  1. Studies of polarization bremsstrahlung and ordinary bremsstrahlung from 89Sr beta particles in metallic targets in the photon energy region of 1-100 keV

    NASA Astrophysics Data System (ADS)

    Singh, Amrit; Dhaliwal, A. S.

    2015-06-01

    Studies of polarization bremsstrahlung (PB) and ordinary bremsstrahlung (OB) produced by the 89Sr beta emitter in Al, Ti, Sn and Pb targets were undertaken at photon energies of 1-100 keV. The experimental results are compared with the Elwert corrected (non-relativistic) Bethe-Heitler (EBH) theory and the modified Elwert factor (relativistic) Bethe-Heitler (Fmod BH) theory for OB and with the Avdonina and Pratt (Fmod BH + PB) theory for total bremsstrahlung (BS). These results are in agreement with the Fmod BH + PB theory up to 13 keV, 16 keV, 22 keV and 28 keV energies for Al, Ti, Sn and Pb targets, respectively; Fmod BH theory is more accurate at higher energies.

  2. Theory of ion-stimulated electron emission from simple metals: Explicit calculations

    SciTech Connect

    Gaspar, J.A. |; Eguiluz, A.G. |; Mills, D.L.

    1995-05-15

    We apply a description of ion-stimulated electron emission from metals developed earlier by one of us [D. L. Mills, Surf. Sci. 294, 161 (1993)] to ions which strike aluminum metal at both grazing and normal incidence. The electronic response of the substrate is modeled within the jellium picture. For grazing incidence, we employ realistic ion trajectories which allow penetration of the ions into the metal. The substrate response is described microscopically, so a proper description of short-wavelength aspects is incorporated fully in our calculations. Response functions employed are those for a jellium slab, so that electron emission mediated by bulk plasmons is described. Our results reproduce very well the experimental data reported by Rau, for the case of grazing incidence. In addition, we present calculations for the case of normal incidence.

  3. Study of underwater laser propulsion using different target materials.

    PubMed

    Qiang, Hao; Chen, Jun; Han, Bing; Shen, Zhong-Hua; Lu, Jian; Ni, Xiao-Wu

    2014-07-14

    In order to investigate the influence of target materials, including aluminum (Al), titanium (Ti) and copper (Cu), on underwater laser propulsion, the analytical formula of the target momentum IT is deduced from the enhanced coupling theory of laser propulsion in atmosphere with transparent overlay metal target. The high-speed photography method and numerical simulation are employed to verify the IT model. It is shown that the enhanced coupling theory, which was developed originally for laser propulsion in atmosphere, is also applicable to underwater laser propulsion with metal targets. PMID:25090568

  4. THEY MIGHT BE GIANTS: LUMINOSITY CLASS, PLANET OCCURRENCE, AND PLANET-METALLICITY RELATION OF THE COOLEST KEPLER TARGET STARS

    SciTech Connect

    Mann, Andrew W.; Hilton, Eric J.; Gaidos, Eric; Lepine, Sebastien

    2012-07-01

    We estimate the stellar parameters of late K- and early M-type Kepler target stars. We obtain medium-resolution visible spectra of 382 stars with K{sub P} - J > 2 ({approx_equal}K5 and later spectral type). We determine luminosity class by comparing the strength of gravity-sensitive indices (CaH, K I, Ca II, and Na I) to their strength in a sample of stars of known luminosity class. We find that giants constitute 96% {+-} 1% of the bright (K{sub P} < 14) Kepler target stars, and 7% {+-} 3% of dim (K{sub P} > 14) stars, significantly higher than fractions based on the stellar parameters quoted in the Kepler Input Catalog (KIC). The KIC effective temperatures are systematically (110{sup +15}{sub -35} K) higher than temperatures we determine from fitting our spectra to PHOENIX stellar models. Through Monte Carlo simulations of the Kepler exoplanet candidate population, we find a planet occurrence of 0.36 {+-} 0.08 when giant stars are properly removed, somewhat higher than when a KIC log g > 4 criterion is used (0.27 {+-} 0.05). Last, we show that there is no significant difference in g - r color (a probe of metallicity) between late-type Kepler stars with transiting Earth-to-Neptune-size exoplanet candidates and dwarf stars with no detected transits. We show that a previous claimed offset between these two populations is most likely an artifact of including a large number of misidentified giants.

  5. Structure of the I-SceI nuclease complexed with its dsDNA target and three catalytic metal ions.

    PubMed

    Prieto, Jesús; Redondo, Pilar; Merino, Nekane; Villate, Maider; Montoya, Guillermo; Blanco, Francisco J; Molina, Rafael

    2016-06-01

    Homing endonucleases are highly specific DNA-cleaving enzymes that recognize and cleave long stretches of DNA. The engineering of these enzymes provides instruments for genome modification in a wide range of fields, including gene targeting. The homing endonuclease I-SceI from the yeast Saccharomyces cerevisiae has been purified after overexpression in Escherichia coli and its crystal structure has been determined in complex with its target DNA. In order to evaluate the number of ions that are involved in the cleavage process, thus determining the catalytic mechanism, crystallization experiments were performed in the presence of Mn(2+), yielding crystals that were suitable for X-ray diffraction analysis. The crystals belonged to the orthorhombic space group P212121, with unit-cell parameters a = 80.11, b = 80.57, c = 130.87 Å, α = β = γ = 90°. The self-rotation function and the Matthews coefficient suggested the presence of two protein-DNA complexes in the asymmetric unit. The crystals diffracted to a resolution limit of 2.9 Å using synchrotron radiation. From the anomalous data, it was determined that three cations are involved in catalysis and it was confirmed that I-SceI follows a two-metal-ion DNA-strand cleavage mechanism. PMID:27303901

  6. Thermochromism of metal-doped VO{sub 2} films deposited by dual-target sputtering

    SciTech Connect

    Jin, P.; Tazawa, M.; Yoshimura, K.; Miki, T.; Igarashi, K.; Tanemura, S.

    1994-12-31

    There are several kinds of chromogenic materials such as photochromic material, electrochromic material and thermochromic material, of which the thermochromic one is known for its optical properties (transmittance and reflectance) being able to change reversibly upon temperature. Among the chromogenic materials feasible to smart window coatings, thermochromic (TC) one has recently received increasing attention, since a window with TC coating enables automatic control of the energy throughputs of the solar radiation as well as the environmental radiation in response to the ambient temperature. Here, thermochromic VO{sub 2} films were prepared by reactive magnetron sputtering under various conditions of substrate temperature, total sputter pressure and oxygen flow ratio and characterized by XRD, RBS, AFM and spectrophotometry. Films with VO{sub 2} single phase were formed from a fairly low substrate temperature of 300 C by precisely controlling the oxygen flow ratio. The use of vanadium nucleated substrates significantly improved the crystallinity of VO{sub 2}. Tungsten doped V{sub 1{minus}x}W{sub x}O{sub 2} films with x = 0--0.26 were formed by dual-target sputtering and the thermochromism of films was evaluated. The tungsten doping linearly decreased {tau}{sub c} by 24 C/at.%W with a reduction in the hysteresis loop width.

  7. Comparison of dissociation mechanism between collisionally activated dissociation and charge inversion using alkali metal targets for chlorophenol isomers

    NASA Astrophysics Data System (ADS)

    Hayakawa, Shigeo; Kawamura, Yoshiaki; Takahashi, Yutaka

    2005-11-01

    Chlorinated aromatic compounds are well-known environmental pollutants whose toxicities depend dramatically on the chlorine substitution pattern, making differentiation of chlorophenol isomers important for environmental analysis. Collisionally activated dissociation (CAD) spectra and charge inversion spectra of ortho-, meta-, and para-chlorophenols (ClC6H4OH) and their partially deuterated forms (ClC6H4OD) were measured using alkali metal targets. The peaks associated with C6H4O+ and C5H5Cl+ ions observed in the CAD spectra result from the loss of HCl and CO fragments, respectively, after the re-arrangement of the hydroxyl hydrogen atom. The peaks associated with C6H4OH- and ClC6H4O- ions observed in the charge inversion spectra result from Cl loss and from hydroxyl bond dissociation, respectively. Isomeric differentiation is possible based on the clear differences observed in the relative intensities of these pairs of peaks. Although the intensities of the peaks associated with C6H4O+ relative to those of C5H5Cl+ in the CAD spectra are independent of the target species, the intensities of the peaks associated with C6H4OH- relative to those of ClC6H4O- in the charge inversion spectra are target dependent. The isomeric dependence of the positive ion distribution patterns in the CAD spectra is proposed to be due to the differences in the rate of the hydrogen atom re-arrangement process. In contrast, the isomeric dependence of the negative ion distribution patterns in the charge inversion spectra is attributed to differences in the bond strength involved in the direct dissociation process in the neutral intermediate species.

  8. Signal enhancement in electrospray laser desorption/ionization mass spectrometry by using a black oxide-coated metal target and a relatively low laser fluence.

    PubMed

    Kononikhin, Alexey; Huang, Min-Zong; Popov, Igor; Kostyukevich, Yury; Kukaev, Evgeny; Boldyrev, Alexey; Spasskiy, Alexander; Leypunskiy, Ilya; Shiea, Jentaie; Nikolaev, Eugene

    2013-01-01

    The electrospray Laser desorption/ionization (ELDI) method is actively used for direct sample analysis and ambient mass spectrometry imaging. The optimizing of Laser desorption conditions is essential for this technology. In this work, we propose using a metal target with a black oxide (Fe3O4) coating to increase the signal in ELDI-MS for peptides and small proteins. The experiments were performed on an LTQ-FT mass spectrometer equipped with a home-made ELDI ion source. A cutter blade with black oxide coating was used as a target. A nitrogen laser was used with the following parameters: 337 nm, pulse duration 4ns, repetition rate 10 Hz, fluence to approximately 700 Jm(-2). More than a five times signal increase was observed for a substance P peptide when a coated and a non-coated metal target were compared. No ion signal was observed for proteins if the same fluence and the standard stainless steel target were used. With the assistance of the Fe3O4 coated metal target and a relatively low laser fluence < or =700 Jm(-2)), proteins such as insulin, ubiquitin and myoglobin were successfully ionized. It was demonstrated that the Fe3O4-coated metal target can be used efficiently to assist laser desorption and thus significantly increase the analyte signal in ELDI-MS. A relatively low laser fluence (< or = 700 Jm(-2)) was enough to desorb peptides and proteins (up to 17 kDal with the assistance of the Fe3O4-coated metal target under ambient conditions. PMID:24575623

  9. Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies

    SciTech Connect

    Jackson, B.E.

    1992-02-01

    The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H{sub 2} on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H{sub 2} and other diatomics in weakly bound molecular precursors to dissociative adsorption.

  10. No breakdown of the radiatively driven wind theory in low-metallicity environments

    NASA Astrophysics Data System (ADS)

    Bouret, J.-C.; Lanz, T.; Hillier, D. J.; Martins, F.; Marcolino, W. L. F.; Depagne, E.

    2015-05-01

    We present a spectroscopic analysis of Hubble Space Telescope/Cosmic Origins Spectrograph observations of three massive stars in the low metallicity dwarf galaxies IC 1613 and WLM. These stars, were previously observed with Very Large Telescope (VLT)/X-shooter by Tramper et al., who claimed that their mass-loss rates are higher than expected from theoretical predictions for the underlying metallicity. A comparison of the far ultraviolet (FUV) spectra with those of stars of similar spectral types/luminosity classes in the Galaxy, and the Magellanic Clouds provides a direct, model-independent check of the mass-loss-metallicity relation. Then, a quantitative spectroscopic analysis is carried out using the non-LTE (NLTE) stellar atmosphere code CMFGEN. We derive the photospheric and wind characteristics, benefiting from a much better sensitivity of the FUV lines to wind properties than Hα. Iron and CNO abundances are measured, providing an independent check of the stellar metallicity. The spectroscopic analysis indicates that Z/Z⊙ = 1/5, similar to a Small Magellanic Cloud-type environment, and higher than usually quoted for IC 1613 and WLM. The mass-loss rates are smaller than the empirical ones by Tramper et al., and those predicted by the widely used theoretical recipe by Vink et al. On the other hand, we show that the empirical, FUV-based, mass-loss rates are in good agreement with those derived from mass fluxes computed by Lucy. We do not concur with Tramper et al. that there is a breakdown in the mass-loss-metallicity relation.

  11. Effective on-site Coulomb interaction and electron configurations in transition-metal complexes from constraint density functional theory

    NASA Astrophysics Data System (ADS)

    Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

    Effective on-site Coulomb interactions (Ueff) and electron configurations in the localized d and f orbitals of metal complexes in transition-metal oxides and organometallic molecules, play a key role in the first-principles search for the true ground-state. However, wide ranges of values in the Ueff parameter of a material, even in the same ionic state, are often reported. Here, we revisit this issue from constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method. The Ueff parameters for prototypical transition-metal oxides, TMO (TM =Mn, Fe, Co, Ni), were calculated by the second derivative of the total energy functional with respect to the d occupation numbers inside the muffin-tin (MT) spheres as a function of the sphere radius. We find that the calculated Ueff values depend significantly on the MT radius, with a variation of more than 3 eV when the MT radius changes from 2.0 to 2.7 a.u., but importantly an identical valence band structure can be produced in all the cases, with an approximate scaling of Ueff. This indicates that a simple transferability of the Ueff value among different calculation methods is not allowed. We further extend the constraint DFT to treat various electron configurations of the localized d-orbitals in organometallic molecules, TMCp2 (TM =Cr, Mn, Fe, Co, Ni), and find that the calculated Ueff values can reproduce the experimentally determined ground-state electron configurations.

  12. Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description

    SciTech Connect

    Kostyrko, T. Ślusarski, T.

    2015-01-21

    A modification of the electronic and magnetic structure of a metalorganic complex by chemisorption at a metallic surface is addressed. The density functional theory (DFT) is applied to investigate a simplified form of a copper-dioxolene complex in a free state and connected to Au(111) surface with alkanethiol linkers. A systematic study of the dependence of the system electronic structure on the linker length is performed. It is found that the electronic structure of the complex is well preserved during the adsorption process. The magnetic moment of the Cu-dioxolene functional group is shown to be strictly correlated with the amount of the charge residing at the complex. On the basis of the DFT results, a model Hamiltonian of the adsorbed metalorganic system is proposed. The model is an extension of the Sandorfy's model of the alkanes and includes explicitly Coulomb interaction between electrons both within the alkane's backbone and the end group. We show that the latter feature is necessary to understand the evolution of the system's properties with the length of the linkers. The advantage of this approach is that it not only reproduces the main results of our DFT analysis but also provides a simple common basis to analyse a wide class of metal complexes bound to metal surfaces with alkanethiol linkers.

  13. Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

    NASA Astrophysics Data System (ADS)

    Koch, Stephan L.; Morgan, Benjamin J.; Passerini, Stefano; Teobaldi, Gilberto

    2015-11-01

    To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte-based passivation of high-energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular gases on metallic lithium surfaces. By combining DFT geometry optimization and Molecular Dynamics, the effects of atmospheric (N2, O2, CO2) and hazardous (F2, SO2) gas decomposition on Li(bcc) (100), (110), and (111) surfaces on relative surface energies, work functions, and emerging electronic and elastic properties are investigated. The simulations suggest that exposure to different molecular gases can be used to induce and control reconstructions of the metal Li surface and substantial changes (up to over 1 eV) in the work function of the passivated system. Contrary to the other considered gases, which form metallic adlayers, SO2 treatment emerges as the most effective in creating an insulating passivation layer for dosages ≤1 mono-layer. The substantial Li → adsorbate charge transfer and adlayer relaxation produce marked elastic stiffening of the interface, with the smallest change shown by nitrogen-treated adlayers.

  14. Use the superconducting proximity effect to investigate alkali metal films and the comparison between the experiment and theory

    NASA Astrophysics Data System (ADS)

    Zhang, Manjiang

    Bilayers of Pb and the alkali metals Cs, Rb, K and Na were quench condensed on the quartz plate. The transition temperature measurement provides information about interface barriers between the Pb and the alkali metals. Such a barrier, which is not due to impurities or oxidation, is particularly large in Pb/Cs sandwiches. The thin K film is forced into an insulating state by being covered with sub-monolayers of Pb. The SPE is used to investigate the electronic change in the alkali film. The K film behaves as if its electrons are unable to carry a current in the x-y-plane but can easily move in the z-direction. This shows on the length scale of the K film thickness, the electronic properties of the film do not change noticeably during the metal-insulator transition. The superconducting proximity effect is investigated for SN-double layers in the thin film limit. In this regime, the normalized initial slope Ssn = (ds=Ts )|dTc=ddn| is independent of the thickness of the superconductor, the mean free path of the films and the transparency of the interface if it is not too small. The transition temperature Tc is compared with a numerical calculation developed in our group. The deviation between the experiment and theory decreases from the normal metal to the superconductor with a relative high transition temperature. The deviation factor decreases from 2.5 for Cu, Ag, Au, Mg to 1.5 for Cd, Zn, Al and finally no disagreement for In and Sn. A weak perpendicular magnetic field is applied on the super- and normal conductor double layers. The difference of the transition temperature dTc measured with and without magnetic field increases with increasing the normal metal thickness. A quantitative explanation is given based on the increased dephasing of the electrons in the magnetic field. Numerical calculation of the transition temperature based on the strong coupling theory is also given and compared with the experimental results.

  15. Paired box gene 2 is associated with estrogen receptor α in ovarian serous tumors: Potential theory basis for targeted therapy

    PubMed Central

    Wang, Min; Ma, Haifen

    2016-01-01

    It has been suggested that Paired box gene (PAX)2 is activated by estradiol via estrogen receptor (ER)α in breast and endometrial cancer. The expression of PAX2 was restricted to ovarian serous tumors and only one case was positive in borderline mucinous tumor in our previous study. In the present study, immunohistochemistry was performed to assess the expression of ERα in 58 cases of ovarian serous tumors, including 30 serous cystadenomas, 16 borderline serous cystadenomas, 12 serous carcinomas and 67 cases of ovarian mucinous tumors, including 29 mucinous cystadenoma, 23 borderline mucinous cystadenoma and 15 mucinous carcinoma, which were the same specimens with detection of PAX2 expression. The results demonstrated that ERα was expressed in 10% (3/30) of serous cystadenomas, 62.5% (10/16) borderline serous cystadenomas and 66.7% (8/12) serous carcinomas. The expression of ERα in borderline serous cystadenomas and serous carcinomas were significantly higher compared with that in serous cystadenomas (P<0.01). ERα was detected in 3.4% (1/29) mucinous cystadenoma, 26.1% (6/23) borderline mucinous cystadenoma and only 6.7% (1/15) mucinous carcinoma. Furthermore, a scatter plot of the expression of PAX2 and ERα revealed a linear correlation between them in ovarian serous tumors (P<0.0001). With few positive results, no correlation was determined in ovarian mucinous tumors. It was demonstrated that PAX2 is associated with ERα in ovarian serous tumors, and this may become a potential theory basis for targeted therapy for ovarian serous tumors. Further research is required to determine how PAX2 and ERα work together, and the role of targeted therapy in ovarian serous tumors. PMID:27446571

  16. Theory of metal atom-water interactions and alkali halide dimers

    NASA Technical Reports Server (NTRS)

    Jordan, K. D.; Kurtz, H. A.

    1982-01-01

    Theoretical studies of the interactions of metal atoms with water and some of its isoelectronic analogs, and of the properties of alkali halides and their aggregates are discussed. Results are presented of ab initio calculations of the heats of reaction of the metal-water adducts and hydroxyhydrides of Li, Be, B, Na, Mg, and Al, and of the bond lengths and angles an; the heats of reaction for the insertion of Al into HF, H2O, NH3, H2S and CH3OH, and Be and Mg into H2O. Calculations of the electron affinities and dipole moments and polarizabilities of selected gas phase alkali halide monomers and dimers are discussed, with particular attention given to results of calculations of the polarizability of LiF taking into account electron correlation effects, and the polarizability of the dimer (LiF)2.

  17. On the theory of the thermophysical properties of liquid nontransition metals

    NASA Astrophysics Data System (ADS)

    Postovalov, V. G.; Sattybaev, I. Zh.; Romanov, E. P.

    2015-02-01

    The self-diffusion, viscosity, and surface tension coefficients of liquid nontransition metals near their melting points are considered using a modified hard sphere model. It is shown that, as a rule, the calculated coefficients agree with the experimental data and that the well-known Sutherland relation between self-diffusion and viscosity coefficients and the Born-Green relation between viscosity and surface tension hold true in most cases.

  18. Modeling of the mass transfer rates of metal ions across supported liquid membranes. 1: Theory

    SciTech Connect

    Elhassadi, A.A.; Do, D.D.

    1999-01-01

    This paper deals with the modeling of the transport and separation of metal ions across supported liquid membranes. The mass transfer resistance at the liquid-membrane interfaces and the interfacial chemical reactions at both the extracting side and the stripping side are taken into account in the model equations. Simple analysis of the time scale of the system shows the influence of various important parameters and their interactions on the overall transport rate. Parametric studies are also dealt with in this paper.

  19. Some optical properties of metal in non-local potential theory

    NASA Astrophysics Data System (ADS)

    Chrzanowski, Janusz

    2007-04-01

    On the grounds of the non-local potential we can obtain a modified Schrödinger equation which allows on simple turn to the transform domain. Thereby the total energy of electron understood in terms of quasiparticle becomes an explicit function of the wave number. In result the response of the metal surface to the external electromagnetic radiation one can analyze in more general way.

  20. Resonant Andreev Spectroscopy in normal-Metal/thin-Ferromagnet/Superconductor Device: Theory and Application

    PubMed Central

    Romeo, Francesco; Giubileo, Filippo; Citro, Roberta; Di Bartolomeo, Antonio; Attanasio, Carmine; Cirillo, Carla; Polcari, Albino; Romano, Paola

    2015-01-01

    We develop a theoretical model to describe the transport properties of normal-metal/thin-ferromagnet/superconductor device. We perform experimental test of the model using a gold tip on PdNi/Nb bilayer. The resonant proximity effect causes conductance features very sensitive to the local ferromagnetic properties, enabling accurate measurement of polarization and thickness of the ferromagnet by point contact spectroscopy. PMID:26626046

  1. Resonant Andreev Spectroscopy in normal-Metal/thin-Ferromagnet/Superconductor Device: Theory and Application.

    PubMed

    Romeo, Francesco; Giubileo, Filippo; Citro, Roberta; Di Bartolomeo, Antonio; Attanasio, Carmine; Cirillo, Carla; Polcari, Albino; Romano, Paola

    2015-01-01

    We develop a theoretical model to describe the transport properties of normal-metal/thin-ferromagnet/superconductor device. We perform experimental test of the model using a gold tip on PdNi/Nb bilayer. The resonant proximity effect causes conductance features very sensitive to the local ferromagnetic properties, enabling accurate measurement of polarization and thickness of the ferromagnet by point contact spectroscopy. PMID:26626046

  2. Theory of Strength and High-Rate Plasticity in BCC Metals Laser-Driven to High Pressures

    NASA Astrophysics Data System (ADS)

    Rudd, Robert E.; Barton, N. R.; Cavallo, R. M.; Hawreliak, J. A.; Maddox, B. R.; Park, H.-S.; Prisbrey, S. T.; Remington, B. A.; Comley, A. J.; Ross, P. W.; Brickner, N.

    2012-10-01

    High-rate plastic deformation is the subject of increasing experimental activity. High energy laser platforms such as those at the National Ignition Facility and the Laboratory for Laser Energetics offer the possibility to study plasticity at extremely high rates in shock waves and, importantly, in non-shock ramp-compression waves. Here we describe the theory of high-rate deformation of metals and how high energy lasers can be, and are, used to study the mechanical strength of materials under extreme conditions. Specifically, we describe how LLNL's multiscale strength model has been used to interpret the microscopic plastic flow in laser-driven Rayleigh-Taylor strength experiments, and how molecular dynamics (MD) and plasticity theory have been used to help understand in-situ diffraction based strength experiments for tantalum. The multiscale model provides information about the dislocation flow associated with plasticity and makes predictions that are compared with the experimental in-situ radiography of the Rayleigh-Taylor growth rate. We also use multi-million atom MD simulations inform the analytic theory of 1D to 3D plastic relaxation and compare to diffraction.

  3. Stoichiometry determined exchange interactions in amorphous ternary transition metal oxides: Theory and experiment

    SciTech Connect

    Hu, Shu-jun; Yan, Shi-shen Zhang, Yun-peng; Zhao, Ming-wen; Kang, Shi-shou; Mei, Liang-mo

    2014-07-28

    Amorphous transition metal oxides exhibit exotic transport and magnetic properties, while the absence of periodic structure has long been a major obstacle for the understanding of their electronic structure and exchange interaction. In this paper, we have formulated a theoretical approach, which combines the melt-quench approach and the spin dynamic Monte-Carlo simulations, and based on it, we explored amorphous Co{sub 0.5}Zn{sub 0.5}O{sub 1−y} ternary transition metal oxides. Our theoretical results reveal that the microstructure, the magnetic properties, and the exchange interactions of Co{sub 0.5}Zn{sub 0.5}O{sub 1−y} are strongly determined by the oxygen stoichiometry. In the oxygen-deficient sample (y > 0), we have observed the long-range ferromagnetic spin ordering which is associated with the non-stoichiometric cobalt-rich region rather than metallic clusters. On the other hand, the microstructure of stoichiometric sample takes the form of continuous random networks, and no long-range ferromagnetism has been observed in it. Magnetization characterization of experimental synthesized Co{sub 0.61}Zn{sub 0.39}O{sub 1−y} films verifies the relation between the spin ordering and the oxygen stoichiometry. Furthermore, the temperature dependence of electrical transport shows a typical feature of semiconductors, in agreement with our theoretical results.

  4. Radius dependent shift in surface plasmon frequency in large metallic nanospheres: Theory and experiment

    SciTech Connect

    Jacak, W.; Jacak, J.; Gonczarek, R.; Jacak, L.; Krasnyj, J.; Chepok, A.; Hu, D. Z.; Schaadt, D.

    2010-06-15

    Theoretical description of oscillations of electron liquid in large metallic nanospheres (with radius of few tens of nanometer) is formulated within random-phase-approximation semiclassical scheme in jellium model with retardation included via Lorentz friction. Spectrum of plasmons is determined including both surface and volume type excitations. It is demonstrated that only surface plasmons of dipole type can be excited by homogeneous dynamical electric field. The Lorentz friction due to irradiation of electromagnetic wave by plasmon oscillations is analyzed with respect to the sphere dimension. The resulting shift in resonance frequency turns out to be strongly sensitive to the sphere radius. The form of electromagnetic (e-m) response of the system of metallic nanospheres embedded in the dielectric medium is found. The theoretical predictions are verified by a measurement of extinction of light due to plasmon excitations in nanosphere colloidal water solutions, for Au and Ag metallic components with radius from 10 to 75 nm. Theoretical predictions and experiments clearly agree in the positions of surface plasmon resonances and in an emergence of the first volume plasmon resonance in the e-m response of the system for limiting big nanosphere radii, when dipole approximation is not exact.

  5. A density functional theory guide to high quality modification of mixed metal oxides used for photocatalytic water splitting

    NASA Astrophysics Data System (ADS)

    Mayfield, Cedric Leon

    Phase stability and charge transport of pristine and transition metal alloyed bismuth titanate (Bi2Ti2O7, a.k.a. BTO), a photocatalytic water splitter, has been studied using the generalized gradient approximated density functional theory (GGA-DFT). The primary goals of this work were to predict the effective conditions for pure phase synthesis of the modified ternary multi-metal oxide and to determine the most suitable modifications for enhancing its photocatalytic properties. To understand the details of phase stability and photoconduction, we have derived the formation enthalpies, defect formation energies, electronic structures, spectral absorptions and polaron activation energies for pristine and transition metal doped bismuth titanate (Bi2Ti2O7, a.k.a. BTO). Implantation of the localized 3d electrons is a primary band engineering technique for extending the spectral absorptions of metal oxides into the visible range. However, localized states typically increase charge trapping that reduces crucial photocurrent for the photocatalytic process. Therefore one objective here is to understand the extent to which localization plays a role in electron transfer and which mode of conduction, band or polaron hopping, is dominantly effected. As predicting the effective conditions for pure phase stability and modeling electron transport of multi metal oxide materials is still in development as a whole, we have benchmarked our methods by reproducing relative quantities of world class metal oxide photocatalyst, rutile TiO2 and monoclinic scheelite BiVO4. In recognition of our methods, our results have been used to enhance H2 production of a facile hydrothermal synthesized Fe-doped BTO. Furthermore, we demonstrate with results for Cr- and Mn-doped BTO how experimental characterization can also be enhanced. For each transition metal ion (M = Cr, Mn, and Fe), pure phase stability has a unique association with the presence or absence of O defects. Band modifications vary with

  6. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    DOE PAGESBeta

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trendmore » in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.« less

  7. Iron-Targeting Antitumor Activity of Gallium Compounds and Novel Insights Into Triapine®-Metal Complexes

    PubMed Central

    Antholine, William E.

    2013-01-01

    Abstract Significance: Despite advances made in the treatment of cancer, a significant number of patients succumb to this disease every year. Hence, there is a great need to develop new anticancer agents. Recent Advances: Emerging data show that malignant cells have a greater requirement for iron than normal cells do and that proteins involved in iron import, export, and storage may be altered in cancer cells. Therefore, strategies to perturb these iron-dependent steps in malignant cells hold promise for the treatment of cancer. Recent studies show that gallium compounds and metal-thiosemicarbazone complexes inhibit tumor cell growth by targeting iron homeostasis, including iron-dependent ribonucleotide reductase. Chemical similarities of gallium(III) with iron(III) enable the former to mimic the latter and interpose itself in critical iron-dependent steps in cellular proliferation. Newer gallium compounds have emerged with additional mechanisms of action. In clinical trials, the first-generation-compound gallium nitrate has exhibited activity against bladder cancer and non-Hodgkin's lymphoma, while the thiosemicarbazone Triapine® has demonstrated activity against other tumors. Critical Issues: Novel gallium compounds with greater cytotoxicity and a broader spectrum of antineoplastic activity than gallium nitrate should continue to be developed. Future Directions: The antineoplastic activity and toxicity of the existing novel gallium compounds and thiosemicarbazone-metal complexes should be tested in animal tumor models and advanced to Phase I and II clinical trials. Future research should identify biologic markers that predict tumor sensitivity to gallium compounds. This will help direct gallium-based therapy to cancer patients who are most likely to benefit from it. Antioxid. Redox Signal. 00, 000–000. PMID:22900955

  8. Three-Dimensional Characterization of Buried Metallic Targets via a Tomographic Algorithm Applied to GPR Synthetic Data

    NASA Astrophysics Data System (ADS)

    Comite, Davide; Galli, Alessandro; Catapano, Ilaria; Soldovieri, Francesco; Pettinelli, Elena

    2013-04-01

    This work is focused on the three-dimensional (3-D) imaging of buried metallic targets achievable by processing GPR (ground penetrating radar) simulation data via a tomographic inversion algorithm. The direct scattering problem has been analysed by means of a recently-developed numerical setup based on an electromagnetic time-domain CAD tool (CST Microwave Studio), which enables us to efficiently explore different GPR scenarios of interest [1]. The investigated 3D domain considers here two media, representing, e.g., an air/soil environment in which variously-shaped metallic (PEC) scatterers can be buried. The GPR system is simulated with Tx/Rx antennas placed in a bistatic configuration at the soil interface. In the implementation, the characteristics of the antennas may suitably be chosen in terms of topology, offset, radiative features, frequency ranges, etc. Arbitrary time-domain waveforms can be used as the input GPR signal (e.g., a Gaussian-like pulse having the frequency spectrum in the microwave range). The gathered signal at the output port includes the backscattered wave from the objects to be reconstructed, and the relevant data may be displayed in canonical radargram forms [1]. The GPR system sweeps along one main rectilinear direction, and the scanning process is here repeated along different close parallel lines to acquire data for a full 3-D analysis. Starting from the processing of the synthetic GPR data, a microwave tomographic approach is used to tackle the imaging, which is based on the Kirchhoff approximation to linearize the inverse scattering problem [2]. The target reconstruction is given in terms of the amplitude of the 'object function' (normalized with respect to its maximum inside the 3-D investigation domain). The data of the scattered field are collected considering a multi-frequency step process inside the fixed range of the signal spectrum, under a multi-bistatic configuration where the Tx and Rx antennas are separated by an offset

  9. Analysis of polarization properties of shallow metallic gratings by an extended Rayleigh-Fano theory

    NASA Technical Reports Server (NTRS)

    Koike, Masato; Namioka, Takeshi

    1991-01-01

    Rayleigh-Fano theory has been extended for the purpose of calculating the polarization anomaly of a grating having shallow grooves and finite conductivity. Simple analytic formulas are derived for predicting the position and the appearance of the anomalies. Phenomenological explanations are given to the origin of the anomalies. The validity of our analysis is examined by comparing computed degree of polarization with experimental data obtained in the visible region for Al-, Ag-, and Au-coated blazed gratings.

  10. Peridynamic theory for modeling three-dimensional damage growth in metallic and composite structures

    NASA Astrophysics Data System (ADS)

    Ochoa-Ricoux, Juan Pedro

    A recently introduced nonlocal peridynamic theory removes the obstacles present in classical continuum mechanics that limit the prediction of crack initiation and growth in materials. It is also applicable at different length scales. This study presents an alternative approach for the derivation of peridynamic equations of motion based on the principle of virtual work. It also presents solutions for the longitudinal vibration of a bar subjected to an initial stretch, propagation of a pre-existing crack in a plate subjected to velocity boundary conditions, and crack initiation and growth in a plate with a circular cutout. Furthermore, damage growth in composites involves complex and progressive failure modes. Current computational tools are incapable of predicting failure in composite materials mainly due to their mathematical structure. However, the peridynamic theory removes these obstacles by taking into account non-local interactions between material points. Hence, an application of the peridynamic theory to predict how damage propagates in fiber reinforced composite materials subjected to mechanical and thermal loading conditions is presented. Finally, an analysis approach based on a merger of the finite element method and the peridynamic theory is proposed. Its validity is established through qualitative and quantitative comparisons against the test results for a stiffened composite curved panel with a central slot under combined internal pressure and axial tension. The predicted initial and final failure loads, as well as the final failure modes, are in close agreement with the experimental observations. This proposed approach demonstrates the capability of the PD approach to assess the durability of complex composite structures.

  11. Theory of Topological Superconductivity in Ferromagnetic Metal Chains on Superconducting Substrates

    NASA Astrophysics Data System (ADS)

    Chen, Hua

    2015-03-01

    Recent experiments have provided evidence that one-dimensional (1D) topological superconductivity based on transition metal atom chains formed on a superconducting substrate can be realized experimentally when the chain behaves like a ferromagnetic macrospin. In this talk I will address the structural and bonding considerations which determine whether or not a particular atom chain will have magnetic and electronic properties favorable for topological superconductivity. By using a Slater-Koster tight-binding model to account for important features of transition metal electronic structure, I conclude that topological states are common for ferromagnetic chains on superconductors and that they are nearly universal when ferromagnetic transition metal chains form straight lines on superconducting substrates. The proximity induced superconducting gap on the chain is ~ ΔEso / J where Δ is the s-wave pair-potential on the chain, Eso is the spin-orbit splitting energy induced in the normal chain state bands by hybridization with the superconducting substrate, and J is the exchange-splitting of the ferromagnetic chain d-bands. Because of the topological character of the 1D superconducting state, Majorana end modes appear within the gaps of finite length chains. I will specifically discuss the spatial decay length of the Majorana end modes which can be much shorter than the coherence length from the induced p-wave gap on the chain due to its strong coupling to the three-dimensional superconducting substrate, in agreement with experimental results. Pb is a particularly favorable substrate material for ferromagnetic chain topological superconductivity because it provides both strong s - wave pairing and strong Rashba spin-orbit coupling, but there seems to be considerable scope to optimize the 1D topological superconductivity by varying the atomic composition and structure of the chain. The authors acknowledge support from the Office of Naval Research under Grant ONR-N00014-14-1-0330.

  12. Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory.

    PubMed

    Valdés, Álvaro; Brillet, Jeremie; Grätzel, Michael; Gudmundsdóttir, Hildur; Hansen, Heine A; Jónsson, Hannes; Klüpfel, Peter; Kroes, Geert-Jan; Le Formal, Florian; Man, Isabela C; Martins, Rafael S; Nørskov, Jens K; Rossmeisl, Jan; Sivula, Kevin; Vojvodic, Aleksandra; Zäch, Michael

    2012-01-01

    An overview of a collaborative experimental and theoretical effort toward efficient hydrogen production via photoelectrochemical splitting of water into di-hydrogen and di-oxygen is presented here. We present state-of-the-art experimental studies using hematite and TiO(2) functionalized with gold nanoparticles as photoanode materials, and theoretical studies on electro and photo-catalysis of water on a range of metal oxide semiconductor materials, including recently developed implementation of self-interaction corrected energy functionals. PMID:22083224

  13. Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes.

    PubMed

    Tanaka, Hiromasa; Nishibayashi, Yoshiaki; Yoshizawa, Kazunari

    2016-05-17

    Nitrogen fixation is an essential chemical process both biologically and industrially. Since the discovery of the first transition-metal-dinitrogen complex in 1965, a great deal of effort has been devoted to the development of artificial nitrogen fixation systems that work under mild reaction conditions. However, the transformation of chemically inert dinitrogen using homogeneous catalysts is still challenging because of the difficulty in breaking the strong triple bond of dinitrogen, and a very limited number of transition metal complexes have exhibited the catalytic activity for the direct transformation of dinitrogen into ammonia with low turnover numbers. To develop more effective nitrogen fixation systems, it is necessary to retrieve as much information as possible from the limited successful examples. Computational chemistry will provide valuable insights in the understanding of the reaction mechanisms involving unstable intermediates that are hard to isolate or characterize. We have been applying it for clarifying detailed mechanisms of dinitrogen activation and functionalization by transition metal complexes as well as for designing new catalysts for more effective nitrogen fixation. This Account summarizes recent progress in the elucidation of catalytic mechanisms of nitrogen fixation by using mono- and dinuclear molybdenum complexes, as well as cubane-type metal-sulfido clusters from a theoretical point of view. First, we briefly introduce experimental and theoretical contributions to the elucidation of the reaction mechanism of nitrogen fixation catalyzed by a mononuclear Mo-triamidoamine complex. Special attention is paid to our recent studies on Mo-catalyzed nitrogen fixation using dinitrogen-bridged dimolybdenum complexes. A possible catalytic mechanism is proposed based on theoretical and experimental investigations. The catalytic mechanism involves the formation of a monuclear molybdenum-nitride (Mo≡N) intermediate, as well as the regeneration of

  14. Theory of magic optical traps for Zeeman-insensitive clock transitions in alkali-metal atoms

    SciTech Connect

    Derevianko, Andrei

    2010-05-15

    Precision measurements and quantum-information processing with cold atoms may benefit from trapping atoms with specially engineered, 'magic' optical fields. At the magic trapping conditions, the relevant atomic properties remain immune to strong perturbations by the trapping fields. Here we develop a theoretical analysis of magic trapping for especially valuable Zeeman-insensitive clock transitions in alkali-metal atoms. The involved mechanism relies on applying a magic bias B field along a circularly polarized trapping laser field. We map out these B fields as a function of trapping laser wavelength for all commonly used alkalis. We also highlight a common error in evaluating Stark shifts of hyperfine manifolds.

  15. Many-Body Theory of Ultrafast Demagnetization and Angular Momentum Transfer in Ferromagnetic Transition Metals

    NASA Astrophysics Data System (ADS)

    Töws, W.; Pastor, G. M.

    2015-11-01

    Exact calculated time evolutions in the framework of a many-electron model of itinerant magnetism provide new insights into the laser-induced ultrafast demagnetization observed in ferromagnetic (FM) transition metal thin films. The interplay between local spin-orbit interactions and interatomic hopping is shown to be at the origin of the observed postexcitation breakdown of FM correlations between highly stable local magnetic moments. The mechanism behind spin- and angular-momentum transfer is revealed from a microscopic perspective by rigorously complying with all fundamental conservation laws. An energy-resolved analysis of the time evolution shows that the efficiency of the demagnetization process reaches almost 100% in the excited states.

  16. Study of superconducting state parameters of amorphous metals by a pseudopotential theory

    NASA Astrophysics Data System (ADS)

    Vora, Aditya

    2008-06-01

    The theoretical computation of the superconducting state parameters (SSP) viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ *, transition temperature T c, isotope effect exponent α and effective interaction strength N O V of some monovalent (Cu and Au), divalent (Ca, Sr, Ba, αHg, βHg and Ra) and polyvalent (Lu, Rh, Sc, Y, La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Ac, Th, Hf, Ru, Os, Ir, V, Ta, Pa, Cr, Mo, U, Re, Np and Pu) amorphous metals based on the different groups of the periodic table have been carried out for the first time using the well known Ashcroft's empty core (EMC) model pseudopotential. Herein, we have employed five different types of local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to study the exchange and correlation effects on the present investigations. A very strong influence of all the exchange and correlation functions have been observed in the present study. Our results are in fair agreement with documented theoretical as well as experimental data. A strong dependency of the SSP of amorphous metals on the valency Z was found.

  17. Study of superconducting state parameters of amorphous metals by a pseudopotential theory

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    2008-06-01

    The theoretical computation of the superconducting state parameters (SSP) viz; electron-phonon coupling strength λ, Coulomb pseudopotential μ *, transition temperature T c , isotope effect exponent α and effective interaction strength N O V of some monovalent (Cu and Au), divalent (Ca, Sr, Ba, αHg, βHg and Ra) and polyvalent (Lu, Rh, Sc, Y, La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Ac, Th, Hf, Ru, Os, Ir, V, Ta, Pa, Cr, Mo, U, Re, Np and Pu) amorphous metals based on the different groups of the periodic table have been carried out for the first time using the well known Ashcroft’s empty core (EMC) model pseudopotential. Herein, we have employed five different types of local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) to study the exchange and correlation effects on the present investigations. A very strong influence of all the exchange and correlation functions have been observed in the present study. Our results are in fair agreement with documented theoretical as well as experimental data. A strong dependency of the SSP of amorphous metals on the valency Z was found.

  18. Atomistic simulation study of short pulse laser interactions with a metal target under conditions of spatial confinement by a transparent overlayer

    SciTech Connect

    Karim, Eaman T.; Shugaev, Maxim; Wu, Chengping; Zhigilei, Leonid V.; Lin, Zhibin; Hainsey, Robert F.

    2014-05-14

    The distinct characteristics of short pulse laser interactions with a metal target under conditions of spatial confinement by a solid transparent overlayer are investigated in a series of atomistic simulations. The simulations are performed with a computational model combining classical molecular dynamics (MD) technique with a continuum description of the laser excitation, electron-phonon equilibration, and electronic heat transfer based on two-temperature model (TTM). Two methods for incorporation of the description of a transparent overlayer into the TTM-MD model are designed and parameterized for Ag-silica system. The material response to the laser energy deposition is studied for a range of laser fluences that, in the absence of the transparent overlayer, covers the regimes of melting and resolidification, photomechanical spallation, and phase explosion of the overheated surface region. In contrast to the irradiation in vacuum, the spatial confinement by the overlayer facilitates generation of sustained high-temperature and high-pressure conditions near the metal-overlayer interface, suppresses the generation of unloading tensile wave, decreases the maximum depth of melting, and prevents the spallation and explosive disintegration of the surface region of the metal target. At high laser fluences, when the laser excitation brings the surface region of the metal target to supercritical conditions, the confinement prevents the expansion and phase decomposition characteristic for the vacuum conditions leading to a gradual cooling of the hot compressed supercritical fluid down to the liquid phase and eventual solidification. The target modification in this case is limited to the generation of crystal defects and the detachment of the metal target from the overlayer.

  19. Efficient fast electron generation in an interaction of Intense, ultrashort laser with metal nanoparticle coated dielectric target

    NASA Astrophysics Data System (ADS)

    Sarkar, Deep; Tata, Sheroy; Shaikh, Moniruzzaman; Lad, Amit D.; Adak, Amitava; Sarkar, Subhrangsu; Ayyub, Pushan; Kumar, G. Ravindra

    2016-05-01

    Hot electron generation in intense laser-matter interaction studies is a topic of great interest due in significant part to its applications in fast ignitor scheme in Inertial Confinement Fusion (ICF). We measure the hot electron energy spectrum from Ag nanoparticle coated fused silica target (100 μm thick) interacting with an intense (I∼1018W/cm2), short pulse (τ∼ 30× 10-15s) laser and compare the results with those of an uncoated fused silica. Enhancement in hot electron energy and hard x-ray yield is measured as a function of thickness of Ag nano-coating, varied from tens of nm to hundreds of nm. The hot electron temperatures and integrated x-ray yield are observed to be greater for subwavelength film thicknesses for the case of a p-polarized laser. Such results indicate that metal nanoparticle layers have an important role to play in the enhancement of laser-plasma coupling efficiency for short scale-length plasmas created in femtosecond laser interactions.

  20. A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses

    PubMed Central

    Zheng, Guang-Ping

    2012-01-01

    Density functional theory has been employed to investigate the deformation behaviors of glassy Fe-Si-B model systems prepared by ab initio molecular dynamics. The atomistic deformation defects which are closely related to the local dilation volumes or excess volumes and unstable bonding have been systematically analyzed. It has been found that the icosahedral structures are relatively stable under shear deformation until fracture occurs. Plastic flow is indicated by interruption of percolating icosahedral structures, caused by unstable Fe-Si bonding of p-s hybridization in nature. PMID:22949869

  1. Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

    NASA Astrophysics Data System (ADS)

    Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R.; Miller, Thomas F.

    2012-12-01

    Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

  2. Different effects of a laser prepulse on the proton generation between plastic and metal targets irradiated by an ultraintense laser pulse

    SciTech Connect

    Lee, K.; Cha, Y.-H.; Lee, Y. W.; Park, S. H.; Jeong, Y. U.; Lee, J. Y.

    2009-01-15

    The effect of a laser prepulse on the generation of proton beams is compared between plastic and metal targets by irradiating a 30 fs, 2.4x10{sup 18} W/cm{sup 2} Ti:sapphire laser pulse. Proton energies generated from both target materials increase as the pulse duration of the laser prepulse decreases. However, it was found that there are distinct differences with respect to target materials. In the case of aluminum targets, as target thickness decreases, proton energy gets higher, which is well described by an isothermal expansion model. However, in the case of Mylar targets, no such dependence on target thickness could be observed, and the highest maximum proton energies are higher by factors of 1.5 to 3 than those from aluminum targets or those predicted by the isothermal expansion model. Such characteristics of the proton beams from Mylar targets can be accounted for by a bulk acceleration model, or acceleration by a resistively induced electric field.

  3. Many-Body Theory of Ultrafast Demagnetization and Angular Momentum Transfer in Ferromagnetic Transition Metals.

    PubMed

    Töws, W; Pastor, G M

    2015-11-20

    Exact calculated time evolutions in the framework of a many-electron model of itinerant magnetism provide new insights into the laser-induced ultrafast demagnetization observed in ferromagnetic (FM) transition metal thin films. The interplay between local spin-orbit interactions and interatomic hopping is shown to be at the origin of the observed postexcitation breakdown of FM correlations between highly stable local magnetic moments. The mechanism behind spin- and angular-momentum transfer is revealed from a microscopic perspective by rigorously complying with all fundamental conservation laws. An energy-resolved analysis of the time evolution shows that the efficiency of the demagnetization process reaches almost 100% in the excited states. PMID:26636871

  4. Theory of light scattering in subwavelength metallic slot antenna array fabricated on subwavelength thin film

    NASA Astrophysics Data System (ADS)

    Choi, S. B.; Park, D. J.

    2015-10-01

    We demonstrate an analytic model that describes the near-field electromagnetic field profile near a subwavelength-sized metallic slot antenna fabricated on a thin dielectric substrate having a subwavelength thickness reaching λ/1000 in the terahertz frequency region. We found two-dimensional light diffraction induced by the two-dimensional nature of the slot antenna, and back-reflected waves interfered with each other in a complicated manner, resulting in a coupling of the Fourierdecomposed field amplitudes between the diffraction orders along the x and the y directions. We applied these findings to our model by modifying a previously developed model [D. J. Park et al., J. Korean Phys. Soc. 65, 1390 (2014)], and we monitor the effect on far-field transmission. This coupling effect was found to contribute to removal of physically-meaningless spikes or divergences in the transmission spectra, especially for relatively thick substrates.

  5. Nonequilibrium theory of a hot-electron bolometer with normal metal-insulator-superconductor tunnel junction

    SciTech Connect

    Golubev, Dmitri; Kuzmin, Leonid

    2001-06-01

    The operation of the hot-electron bolometer with normal metal-insulator-superconductor (NIS) tunnel junction as a temperature sensor is analyzed theoretically. The responsivity and the noise equivalent power (NEP) of the bolometer are obtained numerically for typical experimental parameters. Relatively simple approximate analytical expressions for these values are derived. The time constant of the device is also found. We demonstrate that the effect of the electron cooling by the NIS junction, which serves as a thermometer, can improve the sensitivity. This effect is also useful in the presence of the finite background power load. We discuss the effect of the correlation of the shot noise and the heat flow noise in the NIS junction. {copyright} 2001 American Institute of Physics.

  6. Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory

    NASA Astrophysics Data System (ADS)

    Debbichi, L.; Eriksson, O.; Lebègue, S.

    2014-05-01

    By means of first-principles GW calculations, we have studied the electronic structure properties of MX2 (M =Mo, W; X =S, Se, Te) bilayers, including hybrid structures of MX2 building blocks. The effect of spin-orbit coupling on the electronic structure and the effect of van der Waals interaction on the geometry were taken into account. All the homogeneous bilayers are identified as indirect band-gap materials, with an increase of the band gap when Mo is changed to W, and a decrease of the band gap when the atomic number of X is increased. The same behavior is also observed for hybrid bilayers with common chalcogen atoms, while bilayers with common metal atoms have a direct band gap. Finally, it is shown that due to their particular band alignment, some heterobilayers enable electron-hole separation, which is of interest for solar cell applications.

  7. Pressure-driven metal-insulator transition in BiFeO3 from dynamical mean-field theory

    NASA Astrophysics Data System (ADS)

    Shorikov, A. O.; Lukoyanov, A. V.; Anisimov, V. I.; Savrasov, S. Y.

    2015-07-01

    A metal-insulator transition (MIT) in BiFeO3 under pressure was investigated by a method combining generalized gradient corrected local density approximation with dynamical mean-field theory (GGA+DMFT). Our paramagnetic calculations are found to be in agreement with the experimental phase diagram: Magnetic and spectral properties of BiFeO3 at ambient and high pressures were calculated for three experimental crystal structures R 3 c , P b n m , and P m 3 ¯m . At ambient pressure in the R 3 c phase, an insulating gap of 1.2 eV was obtained in good agreement with its experimental value. Both R 3 c and P b n m phases have a metal-insulator transition that occurs simultaneously with a high-spin (HS) to low-spin (LS) transition. The critical pressure for the P b n m phase is 25-33 GPa, which agrees well with the experimental observations. The high-pressure and -temperature P m 3 ¯m phase exhibits a metallic behavior observed experimentally as well as in our calculations in the whole range of considered pressures and undergoes the LS state at 33 GPa, where a P b n m to P m 3 ¯m transition is experimentally observed. The antiferromagnetic GGA+DMFT calculations carried out for the P b n m structure result in simultaneous MIT and HS-LS transitions at a critical pressure of 43 GPa in agreement with the experimental data.

  8. Observations vs theory: from metallicity correlations of exoplanets and debris discs to HL Tau

    NASA Astrophysics Data System (ADS)

    Nayakshin, Sergei V.

    2015-12-01

    Boley et al (2010) and Nayakshin (2010) proposed Tidal Downsizing (TD), a new hypothesis for forming all types of planets. Gas fragments born by gravitational disc instability at ~ 100 AU migrate inwards rapidly, with some becoming hot Jupiters. Grain sedimentation inside the fragments makes rocky cores. These cores are future Earths and Super Earths, leaved behind when most of the migrating fragments are tidally disrupted.TD can now be tested against data in detail thanks to a numerical population synthesis model (Nayakshin and Fletcher 2015). TD scenario is fundamentally different from Core Accretion (CA), with sub-Saturn planets and debris discs born in gas fragment disruptions, and not vice versa. I therefore find robust observational differences between CA and TD despite uncertainties inherent in any population synthesis. Here I use metallicity correlations of all sorts to test the model. In TD, the only population that correlates with metallicity (Z) of the host strongly is that of moderately massive gas giants interior to a few AU from the host. Super-Earths and debris discs correlate in mass but not in numbers with Z; very massive gas giants, brown dwarfs and directly imaged gas giants are neutral to Z. Fragment self-destruction by core feedback explains simultaneously the core mass function roll-over at ~20 Earth masses, the rapid formation of suspected planets in HL Tau, and the paucity of directly imaged gas giants. Debris discs and gas giants do not correlate in TD, as observed.I argue that TD does a better job in accounting for many of the observed properties of exoplanets and planetary debris than CA. I finish with observational predictions that can distinguish TD from Core Accretion in the near future.

  9. A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

    NASA Astrophysics Data System (ADS)

    Pellizzeri, Steven; Witko, Ewelina M.; Korter, Timothy M.; Zubieta, Jon

    2013-09-01

    The crystal structure and experimental terahertz spectroscopy of an isomorphous series [Mn(C6H4N5)2(H2O)4]ṡ2H2O (Mn-4PT), [Co(C6H4N5)2(H2O)4]ṡ2H2O (Co-4PT), and [Cd(C6H4N5)2(H2O)4]ṡ2H2O (Cd-4PT) were compared using solid-state density functional theory (DFT) simulations. The effect of the central metal atom was investigated to determine the influence on the low energy lattice and molecular vibrations exhibited in the region from 10 to 100 cm-1, known as the terahertz (THz) region. Using solid-state DFT the normal modes of these THz vibrations were determined and it was shown that the mass and size of the metal center has a large effect in this region. Each complex exhibited common vibrational modes involving whole ligand motion around the central metal atom. These vibrations were found to shift to lower frequencies with a drastic mass increase; however, this trend is reversed with the smaller mass change between the manganese and cobalt due to the stronger cobalt-nitrogen bond compared to the manganese-nitrogen bond.

  10. Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

    SciTech Connect

    Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S.; Strange, Mikkel; Solomon, Gemma C.

    2013-11-14

    We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

  11. Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu).

    PubMed

    Schwalbe, Sebastian; Trepte, Kai; Seifert, Gotthard; Kortus, Jens

    2016-03-01

    We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni). Various density functional theory (DFT) codes have been used to evaluate numerical and DFT related errors. We compare highly accurate all-electron implementations with the widely used plane wave approach. We present electronically and magnetically stable DUT-8(Ni) HS secondary building units (SBUs). In this work we show how to tune the magnetic and electronic properties of the original SBU only by changing the metal centers. PMID:26922864

  12. Spontaneous pattern on the corroded surface of metal: Phenomenon and theory

    NASA Astrophysics Data System (ADS)

    Yang, J. J.; Zhou, X. Y.

    1990-10-01

    A spontaneous pattern was found on the corroded surface of 1Cr18Ni9Ti stainless steel which was subjected to a crude oil containing naphthenic acid at temperature about 330 °C. The high regularity, the periodicity, and SO2 symmetry of the pattern imply that a spontaneous dissipative structure arose in this corrosion system. It was also found that the distribution of chemical elements on the corroded surface was in accordance with the morphologic pattern. A new theory, which is based on the linear perturbation method and in which the shift of boundary is considered, is proposed to characterize the formation of the large-scale spontaneous pattern, reveal the mechanism, and explain this phenomenon in the corrosion system.

  13. Electron binding energies of anionic alkali metal triatomics from partial fourth order electron propagator theory calculations

    NASA Astrophysics Data System (ADS)

    Ortiz, J. V.

    1988-11-01

    Vertical ionization energies of Li-3, Na-3, LiNa-2, and Li2Na- are calculated with ab initio electron propagator theory. D∞h and C∞v isomers for the heteronuclear triatomics are considered. Two doublet final states with Σ symmetry are considered for each case. Koopmans's theorem, second order, third order, and partial fourth order results form a steadily converging series. Outer valence approximation results are not similar and are probably inferior to the partial fourth order results. Convergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set saturation is achieved to within 0.1 eV.

  14. Theory, design, and operation of liquid metal fast breeder reactors, including operational health physics

    SciTech Connect

    Adams, S.R.

    1985-10-01

    A comprehensive evaluation was conducted of the radiation protection practices and programs at prototype LMFBRs with long operational experience. Installations evaluated were the Fast Flux Test Facility (FFTF), Richland, Washington; Experimental Breeder Reactor II (EBR-II), Idaho Falls, Idaho; Prototype Fast Reactor (PFR) Dounreay, Scotland; Phenix, Marcoule, France; and Kompakte Natriumgekuhlte Kernreak Toranlange (KNK II), Karlsruhe, Federal Republic of Germany. The evaluation included external and internal exposure control, respiratory protection procedures, radiation surveillance practices, radioactive waste management, and engineering controls for confining radiation contamination. The theory, design, and operating experience at LMFBRs is described. Aspects of LMFBR health physics different from the LWR experience in the United States are identified. Suggestions are made for modifications to the NRC Standard Review Plan based on the differences.

  15. A new electrothermal-chemical method for metals, carbides, and ceramics hard coating: Experiment and theory

    SciTech Connect

    Zoler, D.; Bruma, C.; Cuperman, S.

    1999-07-01

    A new method and an experimental device for powders of metals, carbides and ceramics coating of various substrates are presented. The powder-particles are accelerated and heated by a mixture of plasma and gases resulted from the burning of an energetic (propellant). The operating prototype already allows one to obtain coatings of metals, carbides and ceramics. Some of the coatings obtained, especially those by carbides powders, indicate even at the present stage of research, properties (as hardness, porosity) which are comparable to those provided by the presently industrial methods in use. The accelerating-heating agent in the device (the plasma-gas mixture) is characterized by very high densities (up to 120 kg/m{sup 3}), temperatures (up to 20,000 K) and velocities (more than 1,500 m/s). Due to these characteristics, the powder particles are accelerated to velocities significantly higher than those reached in other coating devices as, for example, the detonation (D) gun. Some preliminary experimental data show that the accelerated particle can reach velocities higher than 1,000 m/s. In parallel, in order to better understand the phenomena taking place inside the device and to determine the optimal process parameters leading to high quality coatings an appropriate theoretical model was developed. The model is able to describe the complex processes of plasma-gas-propellant interaction, gas flow and powder particles heating and acceleration. The model gives a detailed description of the gas, propellant and accelerated particle parameters, their spatial distribution and temporal evolution; predicts their dependence on the values of some input quantities such as: the plasma energy, propellant characteristics and accelerated particles type and geometry. The computational results the authors obtained show that, indeed, during the acceleration process the particles are heated, melted and eventually vaporized. One of the most interesting theoretical results is that the

  16. Theory of magnetoresistance due to lattice dislocations in face-centred cubic metals

    NASA Astrophysics Data System (ADS)

    Bian, Q.; Niewczas, M.

    2016-06-01

    A theoretical model to describe the low temperature magneto-resistivity of high purity copper single and polycrystals containing different density and distribution of dislocations has been developed. In the model, magnetoresistivity tensor is evaluated numerically using the effective medium approximation. The anisotropy of dislocation-induced relaxation time is considered by incorporating two independent energy bands with different relaxation times and the spherical and cylindrical Fermi surfaces representing open, extended and closed electron orbits. The effect of dislocation microstructure is introduced by means of two adjustable parameters corresponding to the length and direction of electron orbits in the momentum space, which permits prediction of magnetoresistance of FCC metals containing different density and distribution of dislocations. The results reveal that dislocation microstructure influences the character of the field-dependent magnetoresistivity. In the orientation of the open orbits, the quadratic variation in magnetoresistivity changes to quasi-linear as the density of dislocations increases. In the closed orbit orientation, dislocations delay the onset of magnetoresistivity saturation. The results indicate that in the open orbit orientations of the crystals, the anisotropic relaxation time due to small-angle dislocation scattering induces the upward deviation from Kohler's rule. In the closed orbit orientations Kohler's rule holds, independent of the density of dislocations. The results obtained with the model show good agreement with the experimental measurements of transverse magnetoresistivity in deformed single and polycrystal samples of copper at 2 K.

  17. Pressure-induced phase transitions in Pa metal from first-principles theory

    SciTech Connect

    Soederlind, P.; Eriksson, O.

    1997-11-01

    Protactinium metal is shown to undergo a phase transition to the {alpha}-U orthorhombic structure below 1 Mbar pressure. At higher pressures, the bct phase reenters in the phase diagram and at the highest pressures, an ideal hcp structure becomes stable. Hence, Pa undergoes a sequence of transitions; bct{r_arrow}{alpha}-U{r_arrow}bct{r_arrow}hcp, with the first transition taking place at 0.25 Mbar and the subsequent ones above 1 Mbar. The bct{r_arrow}{alpha}-U transition is triggered by the pressure-induced promotion of the spd valence states to 5f states. In this regard, Pa approaches uranium which at ambient conditions has one more 5f electron than Pa at similar conditions. At higher compression of Pa, the 5f band broadens and electrostatic interactions in combination with Born-Mayer repulsion become increasingly important and this drives Pa to gradually more close-packed structures. At ultrahigh pressures, the balance between electrostatic energy, Born-Mayer repulsion, and one-electron band energy stabilizes the hcp (ideal packing) structure. The electrostatic energy and Born-Mayer repulsion rule out open crystal structures under these conditions in Pa and between the close-packed structures, the hcp structure is shown to be stabilized by filling of the 5f band. {copyright} {ital 1997} {ital The American Physical Society}

  18. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory.

    PubMed

    Lee, Jason S; Vlaisavljevich, Bess; Britt, David K; Brown, Craig M; Haranczyk, Maciej; Neaton, Jeffrey B; Smit, Berend; Long, Jeffrey R; Queen, Wendy L

    2015-10-14

    Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specific applications, the interactions between guest molecules and the internal surface of the framework must first be understood. A combined experimental and theoretical approach is presented, which proves essential for the elucidation of small-molecule interactions in a model MOF system known as M2 (dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, or Zn), a material whose adsorption properties can be readily tuned via chemical substitution. It is additionally shown that the study of extensive families like this one can provide a platform to test the efficacy and accuracy of developing computational methodologies in slightly varying chemical environments, a task that is necessary for their evolution into viable, robust tools for screening large numbers of materials. PMID:26033176

  19. The absence of intraband scattering in a consistent theory of Gilbert damping in pure metallic ferromagnets

    NASA Astrophysics Data System (ADS)

    Edwards, D. M.

    2016-03-01

    Damping of magnetization dynamics in a ferromagnetic metal, arising from spin-orbit coupling, is usually characterised by the Gilbert parameter α. Recent calculations of this quantity, using a formula due to Kambersky, find that it is infinite for a perfect crystal owing to an intraband scattering term which is of third order in the spin-orbit parameter ξ. This surprising result conflicts with recent work by Costa and Muniz who study damping numerically by direct calculation of the dynamical transverse susceptibility in the presence of spin-orbit coupling. We resolve this inconsistency by following the approach of Costa and Muniz for a slightly simplified model where it is possible to calculate α analytically. We show that to second order in ξ one retrieves the Kambersky result for α, but to higher order one does not obtain any divergent intraband terms. The present work goes beyond that of Costa and Muniz by pointing out the necessity of including the effect of long-range Coulomb interaction in calculating damping for large ξ. A direct derivation of the Kambersky formula is given which shows clearly the restriction of its validity to second order in ξ so that no intraband scattering terms appear. This restriction has an important effect on the damping over a substantial range of impurity content and temperature. The experimental situation is discussed.

  20. Infrared spectra and density functional theory calculations of group 10 transition metal sulfide molecules and complexes.

    PubMed

    Liang, Binyong; Wang, Xuefeng; Andrews, Lester

    2009-04-01

    Laser-ablated Ni, Pd, and Pt atoms were reacted with sulfur molecules emerging from a microwave discharge in argon during condensation at 7 K. Reaction products were identified from matrix infrared spectra, sulfur isotopic shifts, spectra of sulfur isotopic mixtures, and frequencies from density functional calculations. The strongest absorptions are observed at 597.9, 596.1, and 583.6 cm(-1), respectively, for the group 10 metals. These absorptions show large sulfur-34 shifts and 32/34 isotopic frequency ratios (1.0282, 1.0285, 1.0298) that are appropriate for S-S stretching modes. Of most importance, mixed 32/34 isotopic 1/4/4/2/4/1 sextets identify this product with two equivalent S(2) molecules containing equivalent atomic positions as the bisdisulfur pi complexes M(S(2))(2). Our DFT calculations find stable D(2h) structures with B(1u) ground states and intense b(1u) infrared active modes a few wavenumbers higher than the observed values. A minor Ni product at 505.8, 502.7 cm(-1) shows the proper sulfur-34 shift for assignment to (58)NiS, (60)NiS. Another major product with Pt at 512.2 cm(-1) reveals an asymmetric triplet absorption with mixed sulfur 32/34, which is appropriate for assignment to the SPtS disulfide molecule. A weak 491.7 cm(-1) peak exhibits the sulfur-34 shift expected for PtS, and this assignment follows. PMID:19281209

  1. Initial observations of cavitation-induced erosion of liquid metal spallation target vessels at the Spallation Neutron Source

    SciTech Connect

    McClintock, David A; Riemer, Bernie; Ferguson, Phillip D; Carroll, Adam J; Dayton, Michael J

    2012-01-01

    During operation of the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory the mechanical properties of the AISI 316L target module are altered by high-energy neutron and proton radiation. The interior surfaces of the target vessel are also damaged by cavitation-induced erosion, which results from repetitive rapid heating of the liquid mercury by high-energy proton beam pulses. Until recently no observations of cavitation-induced erosion were possible for conditions prototypical to the SNS. Post irradiation examination (PIE) of the first and second operational SNS targets was performed to gain insight into the radiation-induced changes in mechanical properties of the 316L target material and the extent of cavitation-induced erosion to the target vessel inner surfaces. Observations of cavitation-induced erosion of the first and second operational SNS target modules are presented here, including images of the target vessel interiors and specimens removed from the target beam-entrance regions.

  2. Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression

    NASA Astrophysics Data System (ADS)

    Deml, Ann M.; O'Hayre, Ryan; Wolverton, Chris; Stevanović, Vladan

    2016-02-01

    The availability of quantitatively accurate total energies (Etot) of atoms, molecules, and solids, enabled by the development of density functional theory (DFT), has transformed solid state physics, quantum chemistry, and materials science by allowing direct calculations of measureable quantities, such as enthalpies of formation (Δ Hf ). Still, the ability to compute Etot and Δ Hf values does not, necessarily, provide insights into the physical mechanisms behind their magnitudes or chemical trends. Here, we examine a large set of calculated Etot and Δ Hf values obtained from the DFT+U -based fitted elemental-phase reference energies (FERE) approach [V. Stevanović, S. Lany, X. Zhang, and A. Zunger, Phys. Rev. B 85, 115104 (2012), 10.1103/PhysRevB.85.115104] to probe relationships between the Etot/Δ Hf of metal-nonmetal compounds in their ground-state crystal structures and properties describing the compound compositions and their elemental constituents. From a stepwise linear regression, we develop a linear model for Etot, and consequently Δ Hf , that reproduces calculated FERE values with a mean absolute error of ˜80 meV/atom. The most significant contributions to the model include calculated total energies of the constituent elements in their reference phases (e.g., metallic iron or gas phase O2), atomic ionization energies and electron affinities, Pauling electronegativity differences, and atomic electric polarizabilities. These contributions are discussed in the context of their connection to the underlying physics. We also demonstrate that our Etot/Δ Hf model can be directly extended to predict the Etot and Δ Hf of compounds outside the set used to develop the model.

  3. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    SciTech Connect

    Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de

    2014-05-21

    We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.

  4. On the origins of the deficiencies of density functional theory exchange-correlation functionals for transition metal oxides

    NASA Astrophysics Data System (ADS)

    Mattsson, Ann E.; Armiento, Rickard; Hao, Feng

    2011-03-01

    The transition metal oxides (TMO) are a class of compounds that are difficult to treat in density functional theory (DFT) with simple local and semi-local functionals. Especially for CuO, they failed to give the correct equilibrium monoclinic structure. The major source of the deficiency is attributed to the imperfect cancellation of the electronic self-interaction (SI) in the approximated exchange energy. Previous studies show that a large part of the SI error is connected to the confinement error that can be modeled by harmonic-oscillator (HO) systems. We discuss recent advances towards a simple methodology to quantify the confinement errors in real TMO systems. Our results show that these confinement errors may account for the deficiencies of DFT functionals in obtaining the correct equilibrium structure of the TMO. Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.

  5. Acoustic emission source location and damage detection in a metallic structure using a graph-theory-based geodesic approach

    NASA Astrophysics Data System (ADS)

    Gangadharan, R.; Prasanna, G.; Bhat, M. R.; Murthy, C. R. L.; Gopalakrishnan, S.

    2009-11-01

    A geodesic-based approach using Lamb waves is proposed to locate the acoustic emission (AE) source and damage in an isotropic metallic structure. In the case of the AE (passive) technique, the elastic waves take the shortest path from the source to the sensor array distributed in the structure. The geodesics are computed on the meshed surface of the structure using graph theory based on Dijkstra's algorithm. By propagating the waves in reverse virtually from these sensors along the geodesic path and by locating the first intersection point of these waves, one can get the AE source location. The same approach is extended for detection of damage in a structure. The wave response matrix of the given sensor configuration for the healthy and the damaged structure is obtained experimentally. The healthy and damage response matrix is compared and their difference gives the information about the reflection of waves from the damage. These waves are backpropagated from the sensors and the above method is used to locate the damage by finding the point where intersection of geodesics occurs. In this work, the geodesic approach is shown to be suitable to obtain a practicable source location solution in a more general set-up on any arbitrary surface containing finite discontinuities. Experiments were conducted on aluminum specimens of simple and complex geometry to validate this new method.

  6. A unified theory of spin-relaxation due to spin-orbit coupling in metals and semiconductors

    PubMed Central

    Boross, Péter; Dóra, Balázs; Kiss, Annamária; Simon, Ferenc

    2013-01-01

    Spintronics is an emerging paradigm with the aim to replace conventional electronics by using electron spins as information carriers. Its utility relies on the magnitude of the spin-relaxation, which is dominated by spin-orbit coupling (SOC). Yet, SOC induced spin-relaxation in metals and semiconductors is discussed for the seemingly orthogonal cases when inversion symmetry is retained or broken by the so-called Elliott-Yafet and D'yakonov-Perel' spin-relaxation mechanisms, respectively. We unify the two theories on general grounds for a generic two-band system containing intra- and inter-band SOC. While the previously known limiting cases are recovered, we also identify parameter domains when a crossover occurs between them, i.e. when an inversion symmetry broken state evolves from a D'yakonov-Perel' to an Elliott-Yafet type of spin-relaxation and conversely for a state with inversional symmetry. This provides an ultimate link between the two mechanisms of spin-relaxation. PMID:24252975

  7. Noncollinear spin-fluctuation theory of transition-metal magnetism: Role of transverse spin fluctuations in Fe

    NASA Astrophysics Data System (ADS)

    Garibay-Alonso, R.; Dorantes-Dávila, J.; Pastor, G. M.

    2015-05-01

    A local electronic theory of transition-metal magnetism at finite temperatures is presented, which takes into account longitudinal and transverse spin fluctuations on the same footing. The magnetic properties are determined in the framework of a rotational-invariant d -band model Hamiltonian by applying a four-field Hubbard-Stratonovich functional-integral method in the static approximation. The role of transverse spin excitations on the temperature-dependent magnetic properties is investigated by performing alloy averages in the single-site virtual crystal approximation. Bulk Fe is considered as the representative example for the applications. Results are given for the average magnetization M , for the spin-excitation energies, and for the transverse and longitudinal contributions to the local magnetic moments μl at atom l . The importance of noncollinear spin excitations is quantified by comparison with the corresponding collinear calculations. An important reduction of about 33% of the calculated Curie temperature TC is obtained, which now amounts to 1250 K and is thus relatively close to the experimental value. The longitudinal (transverse) components of μl are found to decrease (increase) as a function of temperature until the full rotational symmetry is reached at TC. This reflects the increasing importance of the transverse spin fluctuations. The origin of the temperature dependence of M and μl is analyzed in terms of the local spin-fluctuation energies.

  8. Monte Carlo simulation of the influence of pressure and target-substrate distance on the sputtering process for metal and semiconductor layers

    NASA Astrophysics Data System (ADS)

    Bouazza, Abdelkader; Settaouti, Abderrahmane

    2016-07-01

    The energy and the number of particles arriving at the substrate during physical vapor deposition (PVD) are in close relation with divers parameters. In this work, we present the influence of the distance between the target and substrate and the gas pressure in the sputtering process of deposited layers of metals (Cu, Al and Ag) and semiconductors (Ge, Te and Si) for substrate diameter of 40 cm and target diameter of 5 cm. The nascent sputter flux, the flux of the atoms and their energy arriving at the substrate have been simulated by Monte Carlo codes. A good agreement between previous works of other groups and our simulations for sputter pressures (0.3-1 Pa) and target-substrate distances (8-20 cm) is obtained.

  9. Metal bioaccumulation in edible target tissues of mullet (Mugil liza) from a tropical bay in Southeastern Brazil.

    PubMed

    Hauser-Davis, Rachel Ann; Bordon, Isabella C A C; Oliveira, Terezinha F; Ziolli, Roberta Lourenço

    2016-07-01

    The present study aimed to investigate metal bioaccumulation in mullet (M. liza) from a tropical bay located in Southeastern Brazil, comparing a previously considered reference site to a known contaminated area of the bay, as well as to conduct human health risk assessments with regard to the consumption of this species. The metal concentrations were compared to the maximum residue level (MRL) in foods established by the different national and international regulatory agencies, and the Provisional Tolerable Daily Intake (PTDI) was determined and compared to reference values. Chromium (Cr), Zinc (Zn), Copper (Cu), Manganese (Mn), Nickel (Ni), Cadmium (Cd) and Lead (Pb) concentrations were determined in the gills, muscle and liver of 28 mullet by ICP-MS after acid digestion. Certain metals exceeded MRL guidelines established by different regulatory agencies, indicating human health risks associated to these metals. PTDI values, however, did not exceed corresponding metal values proposed by the World Health Organization. The metal concentrations found in the mullet samples indicate that the previously considered reference site is now showing signs of anthropogenic contamination. PMID:27259350

  10. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases

    NASA Astrophysics Data System (ADS)

    Seiser, B.; Hammerschmidt, T.; Kolmogorov, A. N.; Drautz, R.; Pettifor, D. G.

    2011-06-01

    A combination of electronic-structure methodologies from density functional theory (DFT) through a tight-binding (TB) model to analytic bond-order potentials (BOPs) has been used to investigate structural trends within TCP phases, which we recently discussed using an empirical structure map [Acta MaterialiaACMAFD1359-645410.1016/j.actamat.2010.10.013 59, 749 (2011)]. First, DFT is used to calculate the structural energy differences across the elemental 4d and 5d transition metal series and the heats of formation of the binary alloys Mo-Re, Mo-Ru, Nb-Re, and Nb-Ru, where we show that the valence electron concentration stabilizes A15, σ, and χ phases but destabilizes μ and Laves phases. Second, a one-parameter canonical d-band TB model in combination with the structural energy difference theorem is found to reproduce the observed elemental DFT structural trends. The structural energy difference theorem is also used to rationalize the influence of the relative size differences on the stability of μ and Laves phases in binary systems. Third, analytic BOP theory using the TB bond integrals as input is shown to converge to the TB structural energy difference curves as the number of moments in the BOP expansion is increased. In order to provide a simple interpretation of these structural energy difference curves in terms of analytic response functions and the differences in the moments of the density of states (DOS), an expression is used for the difference in the band energy that is correct to first order in the Fermi energy differences. We find that the fourth-moment contribution separates the A15, σ, and χ phases from the μ and Laves phases in agreement with the empirical structure map due to difference in the bimodality of the corresponding DOS caused mainly by distortions in their coordination polyhedra from ideal Frank-Kasper polyhedra. Finally, it is shown that at least six moments are needed to predict the structural trend A15→σ→χ.

  11. Target Rotations and Assessing the Impact of Model Violations on the Parameters of Unidimensional Item Response Theory Models

    ERIC Educational Resources Information Center

    Reise, Steven; Moore, Tyler; Maydeu-Olivares, Alberto

    2011-01-01

    Reise, Cook, and Moore proposed a "comparison modeling" approach to assess the distortion in item parameter estimates when a unidimensional item response theory (IRT) model is imposed on multidimensional data. Central to their approach is the comparison of item slope parameter estimates from a unidimensional IRT model (a restricted model), with…

  12. Target Practice: Reader Response Theory and Teachers' Interpretations of Students' SAT 10 Scores in Data-Based Professional Development

    ERIC Educational Resources Information Center

    Atkinson, Becky M.

    2012-01-01

    The study reported in this article examines how teachers read and respond to their students' Stanford Achievement Test 10 (SAT 10) scores with the goal of investigating the assumption that data-based teaching practice is more "objective" and less susceptible to divergent teacher interpretation. The study uses reader response theory to frame…

  13. Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

    PubMed

    Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F; Dixon, David A

    2016-08-01

    The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n (M = Ti, Zr, Hf, n = 1-4) and (MO3)n (M = Cr, Mo, W, n = 1-3) clusters have been benchmarked with 55 exchange-correlation density functional theory (DFT) functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors, and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer. PMID:27384926

  14. Initial observations of cavitation-induced erosion of liquid metal spallation target vessels at the Spallation Neutron Source

    NASA Astrophysics Data System (ADS)

    McClintock, D. A.; Riemer, B. W.; Ferguson, P. D.; Carroll, A. J.; Dayton, M. J.

    2012-12-01

    During operation of the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory the mechanical properties of the AISI 316L target module are altered by high-energy neutron and proton radiation. The interior surfaces of the target vessel are also damaged by cavitation-induced erosion, which results from repetitive rapid heating of the liquid mercury by high-energy proton beam pulses. Until recently no observations of cavitation-induced erosion were possible for conditions fully prototypic to the SNS. Post-Irradiation Examination (PIE) of the first and second operational SNS targets was performed to gain insight into the radiation-induced changes in mechanical properties of the 316L target material and the extent of cavitation-induced erosion to the mercury vessel inner surfaces. Observations of cavitation-induced erosion of the first and second operational SNS target modules are presented here, including images of the target vessel interiors and specimens removed from the target beam-entrance regions.

  15. Hydrogen Abundances in Metal Grains from the Hammadah Al Hamra (HaH) 237 Metal-rich Chondrite: A Test of the Nebular-Formation Theory

    NASA Technical Reports Server (NTRS)

    Lauretta, D. S.; Guan, Y.; Leshin, L. A.

    2005-01-01

    The Bencubbin-like (CB) chondrites are metal-rich, primitive meteorites [1,2]. Some of these chondrites (HaH 237, QUE 94411) contain compositionally zoned metal grains with near-chondritic bulk compositions. Thermodynamic modeling of the zoning patterns in these grains suggests that they were formed by condensation in a region of the solar nebula with enhanced dust/gas ratios and a total pressure of 10(exp -4) bars at temperatures between 1400 - 1500 K [3]. If these predictions are correct than the metal grains would have been exposed to abundant H2 gas, which comprises the bulk of nebular systems. Since Fe-based alloys can absorb significant quantities of H, metal grains formed in the solar nebula should contain measurable abundances of H.

  16. How humans search for targets through time: A review of data and theory from the attentional blink

    PubMed Central

    Dux, Paul E.; Marois, Réne

    2009-01-01

    Under conditions of rapid serial visual presentation (RSVP), subjects display a reduced ability to report the second of two targets (Target 2; T2) in a stream of distractors if it appears within 200–500 ms of Target 1 (T1). This effect, known as the attentional blink (AB), has been central in characterizing the limits of humans’ ability to consciously perceive stimuli distributed across time. Here we review theoretical accounts of the AB and examine how they explain key findings in the literature. We conclude that the AB arises from attentional demands of T1 for selection, working memory encoding, episodic registration and response selection, which prevents this high-level central resource from being applied to T2 at short T1–T2 lags. T1 processing also transiently impairs the re-deployment of these attentional resources to subsequent targets, and the inhibition of distractors that appear in close temporal proximity to T2. While these findings are consistent with a multi-factorial account of the AB, they can also be largely explained by assuming that the activation of these multiple processes depend on a common capacity-limited attentional process to select behaviorally relevant events presented amongst temporally distributed distractors. Thus, at its core, the attentional blink may ultimately reveal the temporal limits of the deployment of selective attention. PMID:19933555

  17. Study of complexation between two 1,3-alternate calix[4]crown derivatives and alkali metal ions by electrospray ionization mass spectrometry and density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Shamsipur, Mojtaba; Allahyari, Leila; Fasihi, Javad; Taherpour, Avat (Arman); Asfari, Zuhair; Valinejad, Azizollah

    2016-03-01

    Complexation of two 1,3-alternate calix[4]crown ligands with alkali metals (K+, Rb+ and Cs+) has been investigated by electrospray ionization mass spectrometry (ESI-MS) and density functional theory calculations. The binding selectivities of the ligands and the binding constants of their complexes in solution have been determined using the obtained mass spectra. Also the percentage of each formed complex species in the mixture of each ligand and alkali metal has been experimentally evaluated. For both calix[4]crown-5 and calix[4]crown-6 ligands the experimental and theoretical selectivity of their alkali metal complexes found to follow the trend K+ > Rb+ > Cs+. The structures of ligands were optimized by DFT-B3LYP/6-31G method and the structures of complexes were obtained by QM-SCF-MO/PM6 method and discussed in the text.

  18. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

    SciTech Connect

    Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

    2015-11-09

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a power- ful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with con- ventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We con- sider seven low- and high-spin model complexes involving chromium, manganese and iron transition metal centers. Our results are in good agreement with experiment.

  19. INTERACTION OF LASER RADIATION WITH MATTER AND OTHER LASER APPLICATIONS: Changes in the emission properties of metal targets during pulse-periodic laser irradiation

    NASA Astrophysics Data System (ADS)

    Konov, Vitalii I.; Pimenov, S. M.; Prokhorov, A. M.; Chapliev, N. I.

    1988-02-01

    A scanning electron microscope was used with a pulse-periodic CO2 laser to discover the laws governing the correlation of the modified microrelief of metal surfaces, subjected to the action of multiple laser pulses, with the emission of charged particles and the luminescence of the irradiated zone. It was established that the influence of sorption and laser-induced desorption on the emission signals may be manifested differently depending on the regime of current generation in the "target-vacuum chamber" circuit.

  20. Electron-impact ionization of neon at low projectile energy: an internormalized experiment and theory for a complex target.

    PubMed

    Pflüger, Thomas; Zatsarinny, Oleg; Bartschat, Klaus; Senftleben, Arne; Ren, Xueguang; Ullrich, Joachim; Dorn, Alexander

    2013-04-12

    As a fundamental test for state-of-the-art theoretical approaches, we have studied the single ionization (2p) of neon at a projectile energy of 100 eV. The experimental data were acquired using an advanced reaction microscope that benefits from high efficiency and a large solid-angle acceptance of almost 4π. We put special emphasis on the ability to measure internormalized triple-differential cross sections over a large part of the phase space. The data are compared to predictions from a second-order hybrid distorted-wave plus R-matrix model and a fully nonperturbative B-spline R-matrix (BSR) with pseudostates approach. For a target of this complexity and the low-energy regime, unprecedented agreement between experiment and the BSR model is found. This represents a significant step forward in the investigation of complex targets. PMID:25167263

  1. Therapeutic Perspectives of Drugs Targeting Toll-Like Receptors Based on Immune Physiopathology Theory of Alzheimer's Disease

    PubMed Central

    Schneider, Andrew R.; Sari, Youssef

    2014-01-01

    Alzheimer's disease (AD) is a neurodegenerative disease associated with the development of dementia. It has been established that the pathological hallmarks of neurofibrillary tau protein tangles and senile β-amyloid protein plaques lead to degeneration of neurons via inflammatory pathways. The progressive death of neurons, primarily cholinergic, results in a gradual and fatal decline of cognitive abilities and memory. By targeting these pathological hallmarks and their associated pathways, AD drug therapy can potentially attenuate the disease state. In this review article, we focus on newly proposed and experimental AD drug treatment. We discuss three characteristic areas of AD treatment: prevention of neurotoxic β-amyloid protein plaque formation, stability of neuronal tau proteins, and increase in neuronal growth and function. The primary drug therapy methods and patents discussed include the use of neurotrophic factors and targeting of the amyloid precursor protein cleavage pathway as prevention of β-amyloid formation and tau aggregation. PMID:25012616

  2. Au25 cluster functionalized metal-organic nanostructures for magnetically targeted photodynamic/photothermal therapy triggered by single wavelength 808 nm near-infrared light

    NASA Astrophysics Data System (ADS)

    Yang, Dan; Yang, Guixin; Gai, Shili; He, Fei; An, Guanghui; Dai, Yunlu; Lv, Ruichan; Yang, Piaoping

    2015-11-01

    Near-infrared (NIR) light-induced cancer therapy has gained considerable interest, but pure inorganic anti-cancer platforms usually suffer from degradation issues. Here, we designed metal-organic frameworks (MOFs) of Fe3O4/ZIF-8-Au25 (IZA) nanospheres through a green and economic procedure. The encapsulated Fe3O4 nanocrystals not only produce hyperthemal effects upon NIR light irradiation to effectively kill tumor cells, but also present targeting and MRI imaging capability. More importantly, the attached ultrasmall Au25(SR)18- clusters (about 2.5 nm) produce highly reactive singlet oxygen (1O2) to cause photodynamic effects through direct sensitization under NIR light irradiation. Furthermore, the Au25(SR)18- clusters also give a hand to the hyperthemal effect as photothermal fortifiers. This nanoplatform exhibits high biocompatibility and an enhanced synergistic therapeutic effect superior to any single therapy, as verified by in vitro and in vivo assay. This image-guided therapy based on a metal-organic framework may stimulate interest in developing other kinds of metal-organic materials with multifunctionality for tumor diagnosis and therapy.Near-infrared (NIR) light-induced cancer therapy has gained considerable interest, but pure inorganic anti-cancer platforms usually suffer from degradation issues. Here, we designed metal-organic frameworks (MOFs) of Fe3O4/ZIF-8-Au25 (IZA) nanospheres through a green and economic procedure. The encapsulated Fe3O4 nanocrystals not only produce hyperthemal effects upon NIR light irradiation to effectively kill tumor cells, but also present targeting and MRI imaging capability. More importantly, the attached ultrasmall Au25(SR)18- clusters (about 2.5 nm) produce highly reactive singlet oxygen (1O2) to cause photodynamic effects through direct sensitization under NIR light irradiation. Furthermore, the Au25(SR)18- clusters also give a hand to the hyperthemal effect as photothermal fortifiers. This nanoplatform exhibits high

  3. Polarized internal target apparatus

    DOEpatents

    Holt, R.J.

    1984-10-10

    A polarized internal target apparatus with a polarized gas target of improved polarization and density (achieved by mixing target gas atoms with a small amount of alkali metal gas atoms, and passing a high intensity polarized light source into the mixture to cause the alkali metal gas atoms to become polarized which interact in spin exchange collisions with target gas atoms yielding polarized target gas atoms) is described.

  4. Polarized internal target apparatus

    DOEpatents

    Holt, Roy J.

    1986-01-01

    A polarized internal target apparatus with a polarized gas target of improved polarization and density achieved by mixing target gas atoms with a small amount of alkali metal gas atoms, and passing a high intensity polarized light source into the mixture to cause the alkali metal gas atoms to become polarized which interact in spin exchange collisions with target gas atoms yielding polarized target gas atoms.

  5. Carbon Dots Embedded Magnetic Nanoparticles @Chitosan @Metal Organic Framework as a Nanoprobe for pH Sensitive Targeted Anticancer Drug Delivery.

    PubMed

    Chowdhuri, Angshuman Ray; Singh, Tanya; Ghosh, Sudip Kumar; Sahu, Sumanta Kumar

    2016-07-01

    Recently, nanoscale metal organic frameworks (NMOFs) have been demonstrated as a promising carrier for drug delivery, as they possess many advantages like large surface area, high porosity, and tunable functionality. However, there are no reports about the functionalization of NMOFs, which combines cancer-targeted drug delivery/imaging, magnetic property, high drug loading content, and pH-sensitive drug release into one system. Existing formulations for integrating target molecules into NMOF are based on multistep synthetic processes. However, in this study, we report an approach that combines NMOF (IRMOF-3) synthesis and target molecule (Folic acid) encapsulation on the surface of chitosan modified magnetic nanoparticles in a single step. A noticeable feature of chitosan is control and pH responsive drug release for several days. More importantly, doxorubicin (DOX) was incorporated into magnetic NMOF formulation and showed high drug loading (1.63 g DOX g(-1) magnetic NMOFs). To demonstrate the optical imaging, carbon dots (CDs) are encapsulated into the synthesized magnetic NMOF, thereby endowing fluorescence features to the nanoparticles. These folate targeted magnetic NMOF possess more specific cellular internalization toward folate-overexpressed cancer (HeLa) cells in comparison to normal (L929) cells. PMID:27305490

  6. Structural arrangements of the ternary metal boride carbide compounds MB 2C 4 ( M=Mg, Ca, La and Ce) from first-principles theory

    NASA Astrophysics Data System (ADS)

    Fang, Chang-Ming; Bauer, Joseph; Saillard, Jean-Yves; Halet, Jean-François

    2007-09-01

    The structural arrangements of the ternary metal borocarbides MB 2C 4 ( M=Mg, Ca; La and Ce) are investigated using density-functional theory (DFT) calculations within the generalized gradient approximation (GGA). Results indicate that these compounds adopt a layered structure consisting of graphite-like B 2C 4 layers alternating with metal sheets. Within the hexagonal layers, the coloring with the -C-C-C-B-C-B- sequence is energetically more stable than that with the -C-C-C-C-B-B- one. The electronic structures of these compounds, mainly determined by the B 2C 4 sheets, can be rationalized with the simple valence electron distribution M2+[B 2C 4] 2-xe -, with the metals essentially acting as two-electron donors with respect to the boron-carbon network, the other x electrons remaining in the relatively narrow d and/or f bands of the metals. Accordingly, MB 2C 4 are narrow band-gap semiconductors (Δ E≈0.2-0.4 eV) with M=Mg and Ca. On the other hand, with M=La and Ce, the compounds are conducting with a relatively high density of states at the Fermi level predominantly metal in character with substantial B/C π* antibonding state admixture.

  7. 99Tc and Re incorporated into metal oxide polyoxometalates: oxidation state stability elucidated by electrochemistry and theory.

    PubMed

    McGregor, Donna; Burton-Pye, Benjamin P; Mbomekalle, Israel M; Aparicio, Pablo A; Romo, Susanna; López, Xavier; Poblet, Josep M; Francesconi, Lynn C

    2012-08-20

    The radioactive element technetium-99 ((99)Tc, half-life = 2.1 × 10(5) years, β(-) of 253 keV), is a major byproduct of (235)U fission in the nuclear fuel cycle. (99)Tc is also found in radioactive waste tanks and in the environment at National Lab sites and fuel reprocessing centers. Separation and storage of the long-lived (99)Tc in an appropriate and stable waste-form is an important issue that needs to be addressed. Considering metal oxide solid-state materials as potential storage matrixes for Tc, we are examining the redox speciation of Tc on the molecular level using polyoxometalates (POMs) as models. In this study we investigate the electrochemistry of Tc complexes of the monovacant Wells-Dawson isomers, α(1)-P(2)W(17)O(61)(10-) (α1) and α(2)-P(2)W(17)O(61)(10-) (α2) to identify features of metal oxide materials that can stabilize the immobile Tc(IV) oxidation state accessed from the synthesized Tc(V)O species and to interrogate other possible oxidation states available to Tc within these materials. The experimental results are consistent with density functional theory (DFT) calculations. Electrochemistry of K(7-n)H(n)[Tc(V)O(α(1)-P(2)W(17)O(61))] (Tc(V)O-α1), K(7-n)H(n)[Tc(V)O(α(2)-P(2)W(17)O(61))] (Tc(V)O-α2) and their rhenium analogues as a function of pH show that the Tc-containing derivatives are always more readily reduced than their Re analogues. Both Tc and Re are reduced more readily in the lacunary α1 site as compared to the α2 site. The DFT calculations elucidate that the highest oxidation state attainable for Re is VII while, under the same electrochemistry conditions, the highest oxidation state for Tc is VI. The M(V)→ M(IV) reduction processes for Tc(V)O-α1 are not pH dependent or only slightly pH dependent suggesting that protonation does not accompany reduction of this species unlike the M(V)O-α2 (M = (99)Tc, Re) and Re(V)O-α1 where M(V/IV) reduction process must occur hand in hand with protonation of the terminal M═O to

  8. Corrosion mechanisms for metal alloy waste forms: experiment and theory Level 4 Milestone M4FT-14LA0804024 Fuel Cycle Research & Development

    SciTech Connect

    Liu, Xiang-Yang; Taylor, Christopher D.; Kim, Eunja; Goff, George Scott; Kolman, David Gary

    2014-07-31

    This document meets Level 4 Milestone: Corrosion mechanisms for metal alloy waste forms - experiment and theory. A multiphysics model is introduces that will provide the framework for the quantitative prediction of corrosion rates of metallic waste forms incorporating the fission product Tc. The model requires a knowledge of the properties of not only the metallic waste form, but also the passive oxide films that will be generated on the waste form, and the chemistry of the metal/oxide and oxide/environment interfaces. in collaboration with experimental work, the focus of this work is on obtaining these properties from fundamental atomistic models. herein we describe the overall multiphysics model, which is based on MacDonald's point-defect model for passivity. We then present the results of detailed electronic-structure calculations for the determination of the compatibility and properties of Tc when incorporated into intermetallic oxide phases. This work is relevant to the formation of multi-component oxides on metal surfaces that will incorporate Tc, and provide a kinetic barrier to corrosion (i.e. the release of Tc to the environment). Atomistic models that build upon the electronic structure calculations are then described using the modified embedded atom method to simulate metallic dissolution, and Buckingham potentials to perform classical molecular dynamics and statics simulations of the technetium (and, later, iron-technetium) oxide phases. Electrochemical methods were then applied to provide some benchmark information of the corrosion and electrochemical properties of Technetium metal. The results indicate that published information on Tc passivity is not complete and that further investigation is warranted.

  9. Effects of Application of Social Marketing Theory and the Health Belief Model in Promoting Cervical Cancer Screening among Targeted Women in Sisaket Province, Thailand.

    PubMed

    Wichachai, Suparp; Songserm, Nopparat; Akakul, Theerawut; Kuasiri, Chanapong

    2016-01-01

    Cervical cancer is a major public health problem in Thailand, being ranked second only to breast cancer. Thai women have been reported to have a low rate of cervical cancer screening (27.7% of the 80% goal of WHO). We therefore aimed to apply the social marketing theory and health belief model in promoting cervical cancer screening in Kanthararom District, Sisaket Province. A total of 92 from 974 targeted women aged 3060 years were randomly divided into two groups. The experimental group underwent application of social marketing theory and a health belief model program promoting cervical cancer screening while the control group received normal services. Two research tools were used: (1) application of social marketing theory and health belief model program and (2) questionnaire used to evaluate perceptions of cervical cancer. Descriptive and inferential statistics including paired sample ttest and independent ttest were used to analyze the data. After the program had been used, the mean score of perception of cervical cancer of experimental group was at a higher level (x=4.09; S.D. =0.30), than in the control group (x=3.82; S.D. =0.20) with statistical significance (p<0.001). This research demonstrated an appropriate communication process in behavioral modification to prevent cervical cancer. It can be recommended that this program featuring social marketing and the health belief model be used to promote cervical cancer screening in targeted women and it can be promoted as a guideline for other health services, especially in health promotion and disease prevention. PMID:27510000

  10. Optimizing EMI transmitter and receiver configurations to enhance detection and identification of small and deep metallic targets

    NASA Astrophysics Data System (ADS)

    Fernández, Juan Pablo; Barrowes, Benjamin; Bijamov, Alex; O'Neill, Kevin; Shamatava, Irma; Steinhurst, Daniel A.; Shubitidze, Fridon

    2012-06-01

    Current electromagnetic induction (EMI) sensors of the kind used to discriminate buried unexploded orndance (UXO) can detect targets down to a depth limited by the geometric size of the transmitter (Tx) coils, the amplitudes of the transmitting currents, and the noise floor of the receivers (Rx). The last two factors are not independent: for example, one cannot detect a deeply buried target simply by increasing the amplitude of the Tx current, since this also increases the noise and thus does not improve the SNR. The problem could in principle be overcome by increasing the size of the Tx coils and thus their moment. Current multi-transmitter instruments such as the TEMTADS sensor array can be electronically tweaked to provide a big Tx moment: they can be modified to transmit signals from two, three or more Tx coils simultaneously. We investigate the possibility of enhancing the deep-target detection capability of TEMTADS by exploring different combinations of Tx coils. We model different multi-Tx combinations within TEMTADS using a full-3D EMI solver based on the method of auxiliary sources (MAS).We determine the feasibility of honing these combinations for enhanced detection and discrimination of deep targets. We investigate how to improve the spatial resolution and focusing properties of the primary magnetic field by electronically adjusting the currents of the transmitters. We apply our findings to data taken at different UXO live sites.

  11. Microscopic mechanisms of laser spallation and ablation of metal targets from large-scale molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Wu, Chengping; Zhigilei, Leonid V.

    2014-01-01

    The microscopic mechanisms of femtosecond laser ablation of an Al target are investigated in large-scale massively parallel atomistic simulations performed with a computational model combining classical molecular dynamics technique with a continuum description of the laser excitation and subsequent relaxation of conduction band electrons. The relatively large lateral size of the computational systems used in the simulations enables a detailed analysis of the evolution of multiple voids generated in a sub-surface region of the irradiated target in the spallation regime, when the material ejection is driven by the relaxation of laser-induced stresses. The nucleation, growth, and coalescence of voids take place within a broad (100 nm) region of the target, leading to the formation of a transient foamy structure of interconnected liquid regions and eventual separation (or spallation) of a thin liquid layer from the bulk of the target. The thickness of the spalled layer is decreasing from the maximum of 50 nm while the temperature and ejection velocity are increasing with increasing fluence. At a fluence of 2.5 times the spallation threshold, the top part of the target reaches the conditions for an explosive decomposition into vapor and small clusters/droplets, marking the transition to the phase explosion regime of laser ablation. This transition is signified by a change in the composition of the ablation plume from large liquid droplets to a mixture of vapor-phase atoms and clusters/droplets of different sizes. The clusters of different sizes are spatially segregated in the expanding ablation plume, where small/medium size clusters present in the middle of the plume are followed by slower (velocities of less than 3 km/s) large droplets consisting of more than 10,000 atoms. The similarity of some of the characteristics of laser ablation of Al targets (e.g., evolution of voids in the spallation regime and cluster size distributions in the phase explosion regime) to the

  12. Accelerator-based production of the (99m)Tc-(186)Re diagnostic-therapeutic pair using metal disulfide targets (MoS2, WS2, OsS2).

    PubMed

    Gott, Matthew D; Hayes, Connor R; Wycoff, Donald E; Balkin, Ethan R; Smith, Bennett E; Pauzauskie, Peter J; Fassbender, Michael E; Cutler, Cathy S; Ketring, Alan R; Wilbur, D Scott; Jurisson, Silvia S

    2016-08-01

    Novel, natural abundance metal disulfide targets were irradiated for 1h with a 10µA proton beam in a small, medical cyclotron. Osmium disulfide was synthesized by simple distillation and precipitation methods while MoS2 and WS2 were commercially available. The targets dissolved under mild conditions and were analyzed by γ-spectroscopy. Production rates and potential applications are discussed, including target recovery and recycling schemes for OsS2 and WS2. PMID:27236832

  13. Metal-enhanced fluorescence-based core-shell Ag@SiO₂ nanoflares for affinity biosensing via target-induced structure switching of aptamer.

    PubMed

    Lu, Lu; Qian, Yunxia; Wang, Lihui; Ma, Keke; Zhang, Yaodong

    2014-02-12

    One of the great challenges in metal-enhanced fluorescence (MEF) technology is the achievement of distance modulation with nanometer accuracy between the fluorophore and metal surface to obtain maximum enhancement. We propose an MEF-based core-shell Ag@SiO2 nanoflare for distance control via the thickness of silica shell with cooperation of DNA hybridization. The nanoflare contains a 50 nm spherical silver nanoparticle (Ag NP) core, a 8 nm silica shell, and cyanine (Cy5)-labeled aptamer hybridized with a complementary DNA (cDNA) immobilized onto the shell surface. The formation of the Cy5-labeled aptamer/cDNA duplex on the Ag@SiO2 NP surface results in the confinement of Cy5 to the shell surface and an increase in the fluorescence of Cy5 with a 32-fold enhancement factor in bulk solution (signal-on). In the presence of affinity-binding targets, the Cy5-labeled aptamers confined onto the Ag@SiO2 NP surface dissociate from their cDNA into the solution because of structure switching. The target-induced release of aptamer leads to a reduction in the enhanced fluorescence signal of the labeled Cy5 moiety (signal-off). Thus, the nanoflare can be used as a sensor for target recognition. Using adenosine-5'-triphosphate (ATP) aptamer, detection of ATP has a linear response from 0 to 0.5 mM and a detection limit of 8 μM. With various types of DNA probes immobilized onto the core-shell Ag@SiO2 NPs, the MEF-based nanoflare has provided an effective platform for the detection and quantification of a broad range of analytes, such as mRNA regulation and detection, cell sorting, and gene profiling. PMID:24480015

  14. The homeostatic set point of the hypothalamus-pituitary-thyroid axis – maximum curvature theory for personalized euthyroid targets

    PubMed Central

    2014-01-01

    Background Despite rendering serum free thyroxine (FT4) and thyrotropin (TSH) within the normal population ranges broadly defined as euthyroidism, many patients being treated for hyperthyroidism and hypothyroidism persistently experience subnormal well-being discordant from their pre-disease healthy euthyroid state. This suggests that intra-individual physiological optimal ranges are narrower than laboratory-quoted normal ranges and implies the existence of a homeostatic set point encoded in the hypothalamic-pituitary-thyroid (HPT) axis that is unique to every individual. Methods We have previously shown that the dose–response characteristic of the hypothalamic-pituitary (HP) unit to circulating thyroid hormone levels follows a negative exponential curve. This led to the discovery that the normal reference intervals of TSH and FT4 fall within the ‘knee’ region of this curve where the maximum curvature of the exponential HP characteristic occurs. Based on this observation, we develop the theoretical framework localizing the position of euthyroid homeostasis over the point of maximum curvature of the HP characteristic. Results The euthyroid set points of patients with primary hypothyroidism and hyperthyroidism can be readily derived from their calculated HP curve parameters using the parsimonious mathematical model above. It can be shown that every individual has a euthyroid set point that is unique and often different from other individuals. Conclusions In this treatise, we provide evidence supporting a set point-based approach in tailoring euthyroid targets. Rendering FT4 and TSH within the laboratory normal ranges can be clinically suboptimal if these hormone levels are distant from the individualized euthyroid homeostatic set point. This mathematical technique permits the euthyroid set point to be realistically computed using an algorithm readily implementable for computer-aided calculations to facilitate precise targeted dosing of patients in this modern

  15. Classical scattering theory of waves from the view point of an eigenvalue problem and application to target identification

    SciTech Connect

    Bottcher, C.; Strayer, M.R.; Werby, M.F.

    1993-10-01

    The Helmholtz-Poincare Wave Equation (H-PWE) arises in many areas of classical wave scattering theory. In particular it can be found for the cases of acoustical scattering from submerged bounded objects and electromagnetic scattering from objects. The extended boundary integral equations (EBIE) method is derived from considering both the exterior and interior solutions of the H-PWE`s. This coupled set of expressions has the advantage of not only offering a prescription for obtaining a solution for the exterior scattering problem, but it also obviates the problem of irregular values corresponding to fictitious interior eigenvalues. Once the coupled equations are derived, they can by obtained in matrix form be expanding all relevant terms in partial wave expansions, including a biorthogonal expansion of the Green function. However some freedom of choice in the choice of the surface expansion is available since the unknown surface quantities may be expanded in a variety of ways to long as closure is obtained. Out of many possible choices, we develop an optimal method to obtain such expansions which is based on the optimum eigenfunctions related to the surface of the object. In effect, we convert part of the problem (that associated with the Fredholms integral equation of the first kind) an eigenvalue problem of a related Hermition operator. The methodology will be explained in detail and examples will be presented.

  16. Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

    NASA Astrophysics Data System (ADS)

    Cockayne, Eric; Nelson, Eric B.

    2015-07-01

    Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA + U level. The stable arrangements of water molecules show chains of hydrogen-bonded water molecules and a tendency to form closed cages at high concentration. Water clusters are stabilized primarily by a combination of water-water hydrogen bonding and Cu-water oxygen interactions. Stability is further enhanced by van der Waals interactions, electric field enhancement of water-water bonding, and hydrogen bonding of water to framework oxygens. We hypothesize that the tendency to form such stable clusters explains the particularly strong affinity of water to Cu-BTC and related MOFs with exposed metal sites.

  17. Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC.

    PubMed

    Cockayne, Eric; Nelson, Eric B

    2015-07-14

    Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA + U level. The stable arrangements of water molecules show chains of hydrogen-bonded water molecules and a tendency to form closed cages at high concentration. Water clusters are stabilized primarily by a combination of water-water hydrogen bonding and Cu-water oxygen interactions. Stability is further enhanced by van der Waals interactions, electric field enhancement of water-water bonding, and hydrogen bonding of water to framework oxygens. We hypothesize that the tendency to form such stable clusters explains the particularly strong affinity of water to Cu-BTC and related MOFs with exposed metal sites. PMID:26178120

  18. Correlated electron behavior of metal-organic molecules: Insights from density functional theory combined with many-body effects using exact diagonalization

    NASA Astrophysics Data System (ADS)

    Bhandary, Sumanta; Schüler, Malte; Thunström, Patrik; di Marco, Igor; Brena, Barbara; Eriksson, Olle; Wehling, Tim; Sanyal, Biplab

    2016-04-01

    A proper theoretical description of the electronic structure of the 3 d orbitals in the metal centers of functional metalorganics is a challenging problem. We apply density functional theory and an exact diagonalization method in a many-body approach to study the ground-state electronic configuration of an iron porphyrin (FeP) molecule. Our study reveals that the consideration of multiple Slater determinants is important, and FeP is a potential candidate for realizing a spin crossover due to a subtle balance of crystal-field effects, on-site Coulomb repulsion, and hybridization between the Fe-d orbitals and ligand N-p states. The mechanism of switching between two close-lying electronic configurations of Fe-d orbitals is shown. We discuss the generality of the suggested approach and the possibility to properly describe the electronic structure and related low-energy physics of the whole class of correlated metal-centered organometallic molecules.

  19. Simulation, Theory, and Observations of the Spectrum of the Rayleigh-Taylor Instability due to Laser Imprint of Planar Targets

    NASA Astrophysics Data System (ADS)

    Keskinen, M. J.; Karasik, Max; Bates, J. W.; Schmitt, A. J.

    2006-10-01

    A limitation on the efficiency of high gain direct drive inertial confinement fusion is the extent of pellet disruption caused by the Rayleigh-Taylor (RT) instability. The RT instability can be seeded by pellet surface irregularities and/or laser imprint nonuniformities. It is important to characterize the evolution of the RT instability, e.g., the k-spectrum of areal mass. In this paper we study the time-dependent evolution of the spectrum of the Rayleigh-Taylor instability due to laser imprint in planar targets. This is achieved using the NRL FAST hydrodynamic simulation code together with analytical models. It is found that the optically smoothed laser imprint-driven RT spectrum develops into an inverse power law in k-space after several linear growth times. FAST simulation code results are compared with recent NRL Nike KrF laser experimental data. An analytical model, which is a function of Froude and Atwood numbers, is derived for the RT spectrum and favorably compared with both FAST simulation and Nike observations.

  20. LIQUID TARGET

    DOEpatents

    Martin, M.D.; Salsig, W.W. Jr.

    1959-01-13

    A liquid handling apparatus is presented for a liquid material which is to be irradiated. The apparatus consists essentially of a reservoir for the liquid, a target element, a drain tank and a drain lock chamber. The target is in the form of a looped tube, the upper end of which is adapted to be disposed in a beam of atomic particles. The lower end of the target tube is in communication with the liquid in the reservoir and a means is provided to continuously circulate the liquid material to be irradiated through the target tube. Means to heat the reservoir tank is provided in the event that a metal is to be used as the target material. The apparatus is provided with suitable valves and shielding to provide maximum safety in operation.

  1. Mathematical models of radiation action on living cells: From the target theory to the modern approaches. A historical and critical review.

    PubMed

    Bodgi, Larry; Canet, Aurélien; Pujo-Menjouet, Laurent; Lesne, Annick; Victor, Jean-Marc; Foray, Nicolas

    2016-04-01

    Cell survival is conventionally defined as the capability of irradiated cells to produce colonies. It is quantified by the clonogenic assays that consist in determining the number of colonies resulting from a known number of irradiated cells. Several mathematical models were proposed to describe the survival curves, notably from the target theory. The Linear-Quadratic (LQ) model, which is to date the most frequently used model in radiobiology and radiotherapy, dominates all the other models by its robustness and simplicity. Its usefulness is particularly important because the ratio of the values of the adjustable parameters, α and β, on which it is based, predicts the occurrence of post-irradiation tissue reactions. However, the biological interpretation of these parameters is still unknown. Throughout this review, we revisit and discuss historically, mathematically and biologically, the different models of the radiation action by providing clues for resolving the enigma of the LQ model. PMID:26807808

  2. The role of repair in the survival of mammalian cells from heavy ion irradiation - Approximation to the ideal case of target theory

    NASA Technical Reports Server (NTRS)

    Lett, J. T.; Cox, A. B.; Story, M. D.

    1989-01-01

    Experiments are discussed in which the cell-cycle dependency of the repair deficiency of the S/S variant of the L5178Y murine leukemic lymphoblast was examined by treatment with the heavy ions, Ne-20, Si-28, Ar-40, Fe-56, and Nb-93. Evidence from those studies provide support for the notion that as the linear energy transfer of the incident radiation increases the ability of the S/S cell to repair radiation damage decreases until it is eliminated around 500 keV/micron. In the region of the latter linear energy transfer value, the behavior of the S/S cell approximates the ideal case of target theory where post-irradiation metabolism does not influence cell survival.

  3. Theory of bimolecular reactions in a solution with linear traps: Application to the problem of target search on DNA

    NASA Astrophysics Data System (ADS)

    Turkin, Alexander; van Oijen, Antoine M.; Turkin, Anatoliy A.

    2015-11-01

    One-dimensional sliding along DNA as a means to accelerate protein target search is a well-known phenomenon occurring in various biological systems. Using a biomimetic approach, we have recently demonstrated the practical use of DNA-sliding peptides to speed up bimolecular reactions more than an order of magnitude by allowing the reactants to associate not only in the solution by three-dimensional (3D) diffusion, but also on DNA via one-dimensional (1D) diffusion [A. Turkin et al., Chem. Sci. (2015), 10.1039/C5SC03063C]. Here we present a mean-field kinetic model of a bimolecular reaction in a solution with linear extended sinks (e.g., DNA) that can intermittently trap molecules present in a solution. The model consists of chemical rate equations for mean concentrations of reacting species. Our model demonstrates that addition of linear traps to the solution can significantly accelerate reactant association. We show that at optimum concentrations of linear traps the 1D reaction pathway dominates in the kinetics of the bimolecular reaction; i.e., these 1D traps function as an assembly line of the reaction product. Moreover, we show that the association reaction on linear sinks between trapped reactants exhibits a nonclassical third-order behavior. Predictions of the model agree well with our experimental observations. Our model provides a general description of bimolecular reactions that are controlled by a combined 3D+1D mechanism and can be used to quantitatively describe both naturally occurring as well as biomimetic biochemical systems that reduce the dimensionality of search.

  4. The role of repair in the survival of mammalian cells from heavy ion irradiation: approximation to the ideal case of target theory.

    PubMed

    Lett, J T; Cox, A B; Story, M D

    1989-01-01

    Theories of cellular radiation sensitivity that preclude a significant role for cellular repair processes in the final biological expression of cellular damage induced by ionizing radiation are unsound. Experiments are discussed here in which the cell-cycle dependency of the repair deficiency of the S/S variant, of the L5178Y murine leukemic lymphoblast was examined by treatment with the heavy ions, 20Ne, 28Si, 40Ar, 56Fe and 93Nb. Evidence from those studies, which will be described in detail elsewhere, provide support for the notion that as the linear energy transfer (LET infinity) of the incident radiation increases the ability of the S/S cell to repair radiation damage decreases until effectively it is eliminated around 500 keV/micrometer. In the region of the latter LET infinity value, the behavior of the S/S cell approximates the ideal case of target theory where post-irradiation metabolism (repair) does not influence cell survival. The expression of this phenomenon among different cell types and tissues will depend upon the actual repair systems involved and other considerations. PMID:11537320

  5. Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

    NASA Technical Reports Server (NTRS)

    Smith, J. R.

    1969-01-01

    Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

  6. Meditating metal coenhanced fluorescence and SERS around gold nanoaggregates in nanosphere as bifunctional biosensor for multiple DNA targets.

    PubMed

    Liu, Yong; Wu, Peiyi

    2013-06-26

    Gold nanoparticles (Au NPs) are very attractive candidate nanoparticles in biological assay because of their high chemical stabilities, high homogeneities, good biocompatibilities, and low toxicities. However, molecular beacon assays via encapsulating the combined fluorescence or surface-enhanced Raman scattering (SERS) signals of reporters and Au NPs in nanobarcodes particles usually suffer from fluorescence quenching or weak Raman enhancement when Au NPs are employed (especially with size smaller than 15 nm). Herein, we present a new design of simultaneously realizing metal-enhanced fluorescence and coenhanced surface-enhanced Raman scattering by facilely embedding Ag nanoparticle into the shell of two kinds of Au nanoaggregate (5 and 10 nm), meanwhile, fluorophore is located between the silver core and gold nanoparticle layers and the distance among them is adjusted by SiO2 spacer (Ag@first SiO2 spacer@FiTC+SiO2@second SiO2 spacer@Au nanoaggregate). In this architecture, Ag nanoparticle not only is utilized as an efficient fluorescence enhancer to overcome the common fluorescence quenching around Au nanoaggregates but also behaves like a mirror. Thus, incident light that passes through the SERS-active Au nanoaggregate and the intervening dielectric layer of SiO2 could be reflected multiply from the surface of Ag nanoparticle and coupled with the light at the nanogap between the Au nanoaggregates to further amplify Raman intensity. This results in enhancement factors for fluorescence and SERS ~1.6-fold and more than 300-fold higher than the control samples without silver core under identical experimental conditions, respectively. Moreover, fluorophore and SERS reporters are assembled onto different layers of the concentric hybrid microsphere, resulting in a feasible fabrication protocol when a large number of agents need to be involved into the dual-mode nanobarcodes. A proof-of-concept chip-based DNA sandwich hybridization assay using genetically modified

  7. Supersymmetric correspondence in spectra on a graph and its line graph: From circuit theory to spoof plasmons on metallic lattices

    NASA Astrophysics Data System (ADS)

    Nakata, Yosuke; Urade, Yoshiro; Nakanishi, Toshihiro; Miyamaru, Fumiaki; Takeda, Mitsuo Wada; Kitano, Masao

    2016-04-01

    We investigate the supersymmetry (SUSY) structures for inductor-capacitor circuit networks on a simple regular graph and its line graph. We show that their eigenspectra must coincide (except, possibly, for the highest eigenfrequency) due to SUSY, which is derived from the topological nature of the circuits. To observe this spectra correspondence in the high-frequency range, we study spoof plasmons on metallic hexagonal and kagomé lattices. The band correspondence between them is predicted by a simulation. Using terahertz time-domain spectroscopy, we demonstrate the band correspondence of fabricated metallic hexagonal and kagomé lattices.

  8. Some technical methods to study the roughness of some surfaces generated into metallic targets by laser micro piercing in determined conditions

    NASA Astrophysics Data System (ADS)

    Bokor, Corina; Rau, Ileana B.; Isarie, Ilie V.; Isarie, Claudiu; Kappel, Wilhelm; Mortoiu, Doina; Ticusan, Stelian; Itu, Sorin

    2012-09-01

    Dimensional machining realized by laser beam and/or another concentrated energy sources in metallic targets, is based on melting, vaporisation and expulsion of some quantities of metal as a function of radiation parameters and material nature. In some cases as: drawing plates used for the synthetic wires, fine fuel filters or fuel injectors, for the internal surface of the hole, is prefered more roughness in comparison of the holes, realized by classic piercing. For instance, to realize some textures of simple synthetic fibres or in combination with natural fibres we want to have not a smooth surface, but a rough one because in this way, the texture will be more resistant in the places exposed at different efforts. Concerning the fuel injectors we prefere the same: a rough surface, in order to ensure a better pulverized jet of the fuel. In the same time, when the hole is machined with a concentrated energy: L.B.M., E.B.M. a.s.o. the injector has a longer life. It is not very easy to study the roughness resulted by L.B.M. in a less than 0.2 mm diameter hole. To avoid errors of investigation, authors have experienced on pieces of carbide and alloyed steel which were bored on separate adjacent plans, and in this way, the bored surfaces were not affected by a cutting operation after boring, for such small diameters.

  9. Heavy metal and trace element bioaccumulation in target tissues of four edible fish species from the Danube River (Serbia).

    PubMed

    Subotić, Srđan; Spasić, Slađana; Višnjić-Jeftić, Zeljka; Hegediš, Aleksandar; Krpo-Ćetković, Jasmina; Mićković, Branislav; Skorić, Stefan; Lenhardt, Mirjana

    2013-12-01

    Pikeperch (Sander lucioperca), European catfish (Silurus glanis), burbot (Lota lota), and common carp (Cyprinus carpio) were collected from the Danube River (Belgrade section, Serbia), and samples of liver, muscle, and gills were analyzed for Al, As, B, Ba, Cd, Co, Cr, Cu, Fe, Hg, Li, Mn, Mo, Ni, Pb, Se, Sr, and Zn using inductively coupled plasma optical emission spectrometry (ICP-OES) to highlight the importance of species and tissue selection in monitoring research, contaminant studies, and human health research. The Kruskal-Wallis test revealed significant differences between fish species in regard to metal levels in liver, muscle, and gills. The principal component analysis (PCA) indicated that the studied fish species could be grouped on the basis of the level of analyzed elements in liver and gills. The Mann-Whitney test showed two subsets (one comprising two piscivorous species, pikeperch and catfish, and the other, two polyphagous species, burbot and carp) in regard to Cr and Hg levels in liver (higher levels in piscivorous species), as well as B, Fe, and Hg in gills (B and Fe with higher levels in polyphagous and Hg in piscivorous species), and As in muscle (higher levels in polyphagous species). Carp had distinctly higher levels of Cd, Cu, and Zn in liver in comparison to other three species. None of the elements exceeded the maximum acceptable concentrations (MAC). However, since Hg levels are close to the prescribed MAC levels, the consumption of these fishes can be potentially hazardous for humans. PMID:24054751

  10. Potential human health risks from toxic metals, polycyclic aromatic hydrocarbons, polychlorinated biphenyls, and organochlorine pesticides via canned fish consumption: estimation of target hazard quotients.

    PubMed

    El Morsy, Fadia A M; El-Sadaawy, Manal M; Ahdy, Hoda H H; Abdel-Fattah, Laila M; El-Sikaily, Amany M; Khaled, Azza; Tayel, Fathi M T

    2013-01-01

    Canned fish (tuna and sardine) of different geographical regions were collected randomly from supermarkets and were analyzed for heavy metal contents (Hg, Cd and Pb) polycyclic aromatic hydrocarbons, polychlorinated biphenyls, and pesticides. Canned fish samples (two brands of sardines, six brands of tuna) that were purchased from Egyptian cities between 2009 and 2010, represent four countries (Morocco, Republic of Yemen, Indonesia and Thailand). Health risks on humans via dietary intake of seafood were assessed by the target hazard quotients (THQs), potential non-carcinogenic and carcinogenic effects. The contents of trace metals in canned tuna and canned sardines were found as: 0.149-0.218 μg/g for Cd; 0.312-0.937 μg/g for Pb and 0.053-0.022 μg/g for Hg. Canned sardines fluctuated between 0.55 and 1.82, 1.08 and 1.64, 11.91 and 26.24 ng/g for total HCHs, Total cyclodienes and DDTs respectively while the corresponding concentrations in canned tuna were 0.24-1.85, 0.24-1‥85 and 6.56-49.73 ng/g, respectively. Total PCBs fluctuated between 21.75 and 55.10 for canned sardines and 8.56-208.11 ng/g for canned tuna. On the other hand the total PAHs fluctuated between 0.006-9.775 and 1.556-2.686 ng/g for tuna and sardines. From the human health point of view, there is no adverse health effect for both PAHs and heavy metals content on consumers. PMID:23802155

  11. A bifunctional poly(ethylene glycol) silane immobilized on metallic oxide-based nanoparticles for conjugation with cell targeting agents

    SciTech Connect

    Kohler, Nathan J.; Fryxell, Glen E.; Zhang, Miqin

    2004-06-16

    A trifluoroethylester-terminal poly (ethylene glycol) (PEG) silane was synthesized and self-assembled on iron oxide nanoparticles. The nanoparticle system thus prepared has the flexibility to conjugate with cell targeting agents having either carboxylic and amine terminal groups for a number of biomedical applications, including magnetic resonance imaging (MRI) and controlled drug delivery. The trifluoroethylester silane was synthesized by modifying a PEG diacid to form the corresponding bistrifluoroethylester (TFEE), followed by a reaction with 3-aminopropyltriethoxysilane (APS). The APS coupled with PEG chains confers the stability of PEG self-assembled monolayers (SAMs) and increases the PEG packing density on nanoparticles by establishing hydrogen bonding between the carbonyl and amine groups present within the monolayer structure. The success of the synthesis of the PEG TEFE silane was confirmed with 1H NMR and Fourier transform infrared spectroscopy (FTIR). The conjugating flexibility of the PEG TEFE was demonstrated with folic acid having carboxylic acid groups and amine terminal groups respectively and confirmed by FTIR. TEM analysis showed the dispersion of nanoparticles before and after they were coated with PEG and folic acid.

  12. Dissociative adsorption of 2,3,7,8-TCDD on the surfaces of typical metal oxides: a first-principles density functional theory study.

    PubMed

    Zhao, Shuo; Ma, Xiaodong; Pang, Qin; Sun, Hongwen; Wang, Guichang

    2014-03-28

    The initial dissociative adsorption step of the 2,3,7,8-tetrachlorodibenzo-p-dioxin (2,3,7,8-TCDD) molecule on the surfaces of MgO, CaO, and CuO has been studied by density functional theory (DFT) using periodic slab models. It is found that the 2,3,7,8-TCDD molecule undergoes a similar dissociative adsorption step during the decomposition over the three metal oxide surfaces. The adsorption configuration of 2,3,7,8-TCDD first converts from a parallel mode into a vertical one, then a nucleophilic substitution process takes place, where the surface oxygen atom attacks the aromatic carbon to form a surface phenolate with the chlorine atom moving to the top of the nearest surface metal atom. The calculated apparent activation energy of the dissociation increases in the order of CuO < CaO < MgO. The reaction heat is -0.67 eV, -0.75 eV, and 0.45 eV for CuO, CaO, and MgO, respectively, suggesting the thermodynamic tendency of MgO < CuO < CaO, which parallels the trend of the nucleophilicity of surface oxygen atoms. This study suggests that metal oxides with more nucleophilic and less tightly-bonded surface oxygen atoms might be more promising for the decomposition of polychlorinated dibenzo-p-dioxins and dibenzofurans. PMID:24513975

  13. Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

    NASA Astrophysics Data System (ADS)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2016-02-01

    The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the density functional theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe with noble-metal surfaces, namely Ag(111), Au(111), and Cu(111). The study is also repeated by adopting the DFT/vdW-QHO-WF variant relying on the quantum harmonic oscillator model which describes well many body effects. Comparison of the computed equilibrium binding energies and distances, and the C_3 coefficients characterizing the adatom-surface van der Waals interactions, with available experimental and theoretical reference data shows that the methods perform well and elucidates the importance of properly including screening effects. The results are also compared with those obtained by other vdW-corrected DFT schemes, including PBE-D, vdW-DF, vdW-DF2, rVV10, and by the simpler local density approximation and semi-local (PBE) generalized gradient approximation approaches.

  14. A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

    NASA Technical Reports Server (NTRS)

    Ricca, Alessandra; Bauschlicher, Charles W.; Langhoff, Stephen R. (Technical Monitor)

    1994-01-01

    Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

  15. The Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory

    PubMed Central

    Zhu, Chen; Li, Gongqiang; Ess, Daniel H.; Falck, John R.; Kürti, László

    2012-01-01

    Herein, we disclose the first metal-free synthesis of primary aromatic amines from arylboronic acids, a reaction that has eluded synthetic chemists for decades. This remarkable transformation affords structurally diverse primary arylamines in good chemical yields, including a variety of halogenated primary anilines that often cannot be prepared via transition metal-catalyzed amination. The reaction is operationally simple, requires only a slight excess of aminating agent, proceeds under neutral or basic conditions and, importantly, it can be scaled up to provide multigram quantities of primary anilines. Density functional calculations reveal that the most likely mechanism involves a facile 1,2-aryl migration and that the presence of an ortho nitro group in the aminating agent plays a critical role in lowering the free energy barrier of the 1,2-aryl migration step. PMID:23082853

  16. Partition of actinides and fission products between metal and molten salt phases: Theory, measurement, and application to IFR pyroprocess development

    SciTech Connect

    Ackerman, J.P.; Johnson, T.R.

    1993-10-01

    The chemical basis of Integral Fast Reactor fuel reprocessing (pyroprocessing) is partition of fuel, cladding, and fission product elements between molten LiCl-KCl and either a solid metal phase or a liquid cadmium phase. The partition reactions are described herein, and the thermodynamic basis for predicting distributions of actinides and fission products in the pyroprocess is discussed. The critical role of metal-phase activity coefficients, especially those of rare earth and the transuranic elements, is described. Measured separation factors, which are analogous to equilibrium constants but which involve concentrations rather than activities, are presented. The uses of thermodynamic calculations in process development are described, as are computer codes developed for calculating material flows and phase compositions in pyroprocessing.

  17. Theory of plasmon-enhanced high-order harmonic generation in the vicinity of metal nanostructures in noble gases

    SciTech Connect

    Husakou, A.; Im, S.-J.; Herrmann, J.

    2011-04-15

    We present a semiclassical model for plasmon-enhanced high-order harmonic generation (HHG) in the vicinity of metal nanostructures. We show that, besides the field enhancement, both the inhomogeneity of the enhanced local fields and electron absorption by the metal surface play an important role in the HHG process and lead to the generation of even harmonics and a significantly increased cutoff. For the examples of silver-coated nanocones and bowtie antennas, we predict that the required intensity reduces by up to three orders of magnitude due to plasmonic field enhancement. The study of the enhanced high-order harmonic generation is connected with a finite-element simulation of the electric field enhancement due to the excitation of the plasmonic modes.

  18. Theory of the Dirac half metal and quantum anomalous Hall effect in Mn-intercalated epitaxial graphene

    NASA Astrophysics Data System (ADS)

    Li, Yuanchang; West, Damien; Huang, Huaqing; Li, Jia; Zhang, S. B.; Duan, Wenhui

    2015-11-01

    The prospect of a Dirac half metal, a material which is characterized by a band structure with a gap in one spin channel but a Dirac cone in the other, is of both fundamental interest and a natural candidate for use in spin-polarized current applications. However, while the possibility of such a material has been reported based on model calculations [H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012), 10.1103/PhysRevLett.109.237207], it remains unclear what material system might realize such an exotic state. Using first-principles calculations, we show that the experimentally accessible Mn-intercalated epitaxial graphene on SiC(0001) transits to a Dirac half metal when the coverage is >1 /3 monolayer. This transition results from an orbital-selective breaking of quasi-two-dimensional inversion symmetry, leading to symmetry breaking in a single spin channel which is robust against randomness in the distribution of Mn intercalates. Furthermore, the inclusion of spin-orbit interaction naturally drives the system into the quantum anomalous Hall (QAH) state. Our results thus not only demonstrate the practicality of realizing the Dirac half metal beyond a toy model, but also open up an avenue to the realization of the QAH effect.

  19. Fermi surfaces, spin-mixing parameter, and colossal anisotropy of spin relaxation in transition metals from ab initio theory

    NASA Astrophysics Data System (ADS)

    Zimmermann, Bernd; Mavropoulos, Phivos; Long, Nguyen H.; Gerhorst, Christian-Roman; Blügel, Stefan; Mokrousov, Yuriy

    2016-04-01

    The Fermi surfaces and Elliott-Yafet spin-mixing parameter (EYP) of several elemental metals are studied by ab initio calculations. We focus first on the anisotropy of the EYP as a function of the direction of the spin-quantization axis [B. Zimmermann et al., Phys. Rev. Lett. 109, 236603 (2012), 10.1103/PhysRevLett.109.236603]. We analyze in detail the origin of the gigantic anisotropy in 5 d hcp metals as compared to 5 d cubic metals by band structure calculations and discuss the stability of our results against an applied magnetic field. We further present calculations of light (4 d and 3 d ) hcp crystals, where we find a huge increase of the EYP anisotropy, reaching colossal values as large as 6000 % in hcp Ti. We attribute these findings to the reduced strength of spin-orbit coupling, which promotes the anisotropic spin-flip hot loops at the Fermi surface. In order to conduct these investigations, we developed an adapted tetrahedron-based method for the precise calculation of Fermi surfaces of complicated shape and accurate Fermi-surface integrals within the full-potential relativistic Korringa-Kohn-Rostoker Green function method.

  20. Modeling of the mass transfer rates of metal ions across supported liquid membranes. 2: Comparison between theory and experiment

    SciTech Connect

    Elhassadi, A.A.; Do, D.D.

    1999-02-01

    The model equations developed in Part 1 were tested using experimental data reported in the literature and produced in this work. It was found that uranium(VI) and thorium(IV) can be selectively separated and concentrated using supported liquid membranes. Depending on the way the liquid membranes are designed, the selectivity toward a specific metal can be predetermined. The effect of the ratio of the effective diffusivity to bulk diffusivity in free solution was found to behave with the same characteristic of systems of preferentially adsorbed solutes.

  1. Phenomenological theory of the normal and superconductive states of Cu-O and Bi-O metals

    NASA Technical Reports Server (NTRS)

    Varma, C. M.

    1991-01-01

    The universal normal state anomalies in the CuO metals follow from a marginal Fermi liquid hypothesis: there exists a contribution to the polarizability over most of momentum space proportional to omega/T for omega/T much less than 1 and constant thereafter up to a cutoff omega(sub c). Using the same excitation spectrum, the properties of the superconductive state were calculated. The right order of T(sub c) can be obtained, the zero temperature gap, 2 delta (0)/T(sub c) and the nuclear relaxation rate near T(sub c). The possible microscopic physics leading to the marginal Fermi liquid hypothesis is discussed.

  2. Terahertz transparency at Fabry-Perot resonances of periodic slit arrays in a metal plate: experiment and theory

    NASA Astrophysics Data System (ADS)

    Lee, J. W.; Seo, M. A.; Park, D. J.; Jeoung, S. C.; Park, Q. H.; Lienau, Ch.; Kim, D. S.

    2006-12-01

    We report on a perfect transmission in one-dimensional metallic structure using time-domain terahertz spectroscopy. Fabry-Perot resonance appearing in spectral region below first Rayleigh minimum strongly enhances transmission up to over ninety-nine percent. Theoretical calculations reveal that under the perfect transmission condition, a symmetric eigenmode inside the slits is excited and a funneling of all incident energy onto the slits occurs, resulting in large energy concentration equivalent to the inverse sample coverage and high near-field enhancement of electric and magnetic field intensities. Our work opens way toward near-field terahertz amplification, applicable to high-field terahertz spectroscopy.

  3. Beyond the usual suspects: target group- and behavior-specific factors add to a theory-based sun protection intervention for teenagers.

    PubMed

    Schüz, Natalie; Eid, Michael

    2013-10-01

    Sun protection standards among teenagers are low while sun exposure peaks in this age group. Study 1 explores predictors of adolescent protection intentions and exposure behavior. Study 2 tests the effectiveness of an intervention based on these predictors. Study 1(cross-sectional, N = 207, ages 15-18) and Study 2 (RCT, N = 253, ages 13-19) were conducted in schools. Path models were used to analyze data. Self-efficacy (β = .26, p < .001) and time perspective (β = .17, p = .014) were the strongest predictors of intentions; appearance motivation (β = .54, p < .001) and intention (β = -.18, p = .015) predicted behavior. The intervention effected changes in all predictors except self-efficacy. Changes in outcome expectancies (β = .19, p < .001) and time perspective (β = .09, p = .039) predicted changes in intention, while changes in intention (β = -.17, p = .002) and appearance motivation (β = .29, p < .001) predicted behavior changes. Target group- and behavior-specific intervention components are as important for changes in intentions and behavior as components derived from common health behavior theories. PMID:22790653

  4. Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases

    NASA Astrophysics Data System (ADS)

    Bagchi, Sabyasachi; Mandal, Debasish; Ghosh, Deepanwita; Das, Abhijit K.

    2012-05-01

    The structure, bonding, and energetics of the complexes obtained from the interaction between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and Hg2+ cations have been studied using density functional B3LYP method. The 6-311+G (2df, 2p) basis set along with LANL2DZ pseudopotentials for the cations are used in the calculations. The tautomerization paths of the nucleobases are investigated and transition states between the tautomeric forms of the free bases are located. The relative stability of the complexes and the tautomers of the free nucleobases are discussed referring to MIA and relative energy values. For uracil, thymine and adenine, interaction of the metal cations with the most stable tautomers form the least stable molecular complexes. For cytosine and guanine, the stability of the metalated complexes differs significantly. The enthalpy (ΔH), entropy (TΔS) and free energy (ΔG) of the complexes at 298 K have also been calculated.

  5. Theory of the metal-insulator transition in Pr Ru4 P12 and Pr Fe4 P12

    NASA Astrophysics Data System (ADS)

    Curnoe, S. H.; Harima, H.; Takegahara, K.; Ueda, K.

    2004-12-01

    All symmetry-allowed couplings between the 4f2 -electron ground state doublet of trivalent praseodymium in PrRu4P12 and PrFe4P12 and displacements of the phosphorus, iron, or ruthenium ions are considered. Two types of displacements can change the crystal lattice from body-centred cubic to simple orthorhombic or to simple cubic. The first type lowers the point group symmetry from tetrahedral to orthorhombic, while the second type leaves it unchanged, with corresponding space group reductions Im3¯→Pmmm and Im3¯→Pm3¯ , respectively. In former case, the lower point group symmetry splits the degeneracy of the 4f2 doublet into states with opposite quadrupole moment, which then leads to antiquadrupolar ordering, as in PrFe4P12 . Either kind of displacement may conspire with nesting of the Fermi surface to cause the metal-insulator or partial metal-insulator transition observed in PrFe4P12 and PrRu4P12 . We investigate this scenario using band-structure calculations, and it is found that displacements of the phosphorus ions in PrRu4P12 (with space-group reduction Im3¯→Pm3¯ ) open a gap everywhere on the Fermi surface.

  6. Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74.

    PubMed

    Suksaengrat, Pitphichaya; Amornkitbamrung, Vittaya; Srepusharawoot, Pornjuk; Ahuja, Rajeev

    2016-03-16

    The Ti-binding energy and hydrogen adsorption energy of a Ti-decorated Mg-based metal-organic framework-74 (Mg-MOF-74) were evaluated by using first-principles calculations. Our results revealed that only three Ti adsorption sites were found to be stable. The adsorption site near the metal oxide unit is the most stable. To investigate the hydrogen-adsorption properties of Ti-functionalized Mg-MOF-74, the hydrogen-binding energy was determined. For the most stable Ti adsorption site, we found that the hydrogen adsorption energy ranged from 0.26 to 0.48 eV H2 (-1) . This is within the desirable range for practical hydrogen-storage applications. Moreover, the hydrogen capacity was determined by using ab initio molecular dynamics simulations. Our results revealed that the hydrogen uptake by Ti-decorated Mg-MOF-74 at temperatures of 77, 150, and 298 K and ambient pressure were 1.81, 1.74, and 1.29 H2  wt %, respectively. PMID:26717417

  7. Comparative study of the matrix effect in Cl analysis with laser-induced breakdown spectroscopy in a pellet or in a dried solution layer on a metallic target

    NASA Astrophysics Data System (ADS)

    Zheng, Lijuan; Niu, Sheng; Khan, Abdul Qayyum; Yuan, Shuai; Yu, Jin; Zeng, Heping

    2016-04-01

    Chlorine content brought by salt in a composite powder was determined when the sample was prepared in pellet or first dissolved into solution and then dropped on the surface of a pure metallic target. The purpose is to address the matrix effect when the mixture powders of different kinds of mineral salt are used, and to compare the influence of the matrix effect for two kinds of sample preparation. Three types of powder mixture, NaCl + KBr, NaCl + MgSO4, and NaCl + Na2CO3, were then first prepared with well controlled proportion of salt (NaCl) and mineral salt powder. On one hand, pellets were prepared for laser ablation. On the other hand, mixture powder was dissolved in deionized water for analysis with surface-assisted laser-induced breakdown spectroscopy (LIBS) of solution by dropping it on the surface of a pure aluminum target. Calibration curves were established for the pellets and the solutions, respectively. The slopes of these curves provided an assessment of the matrix effect related to the different mineral salt matrix and different forms of the sample preparation. The similar responses from chlorine for the solution samples showed absence of matrix effect for analysis with the surface-assisted solution analysis configuration. This result was further confirmed by the consistence of the measured temperatures and the electron densities of the produced plasmas. In contrast, the slopes of the chlorine calibration curves exhibited significant variation for different pellet samples corresponding to different powder mixtures, which is an indication of matrix effect in the LIBS analysis of the pellet samples.

  8. Spin and orbital magnetism of coinage metal trimers (Cu{sub 3}, Ag{sub 3}, Au{sub 3}): A relativistic density functional theory study

    SciTech Connect

    Afshar, Mahdi; Sargolzaei, Mohsen

    2013-11-15

    We have demonstrated electronic structure and magnetic properties of Cu{sub 3}, Ag{sub 3} and Au{sub 3} trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μ{sub B} was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.

  9. Dynamical Mean-Field Theory Plus Numerical Renormalization-Group Study of Spin-Orbital Separation in a Three-Band Hund Metal.

    PubMed

    Stadler, K M; Yin, Z P; von Delft, J; Kotliar, G; Weichselbaum, A

    2015-09-25

    We show that the numerical renormalization group is a viable multi-band impurity solver for dynamical mean-field theory (DMFT), offering unprecedented real-frequency spectral resolution at arbitrarily low energies and temperatures. We use it to obtain a numerically exact DMFT solution to the Hund metal problem for a three-band model on a Bethe lattice at 1/3 filling. The ground state is a Fermi liquid. The one-particle spectral function undergoes a coherence-incoherence crossover with increasing temperature, with spectral weight being transferred from low to high energies. Further, it exhibits a strong particle-hole asymmetry. In the incoherent regime, the self-energy displays approximate power-law behavior for positive frequencies only. The spin and orbital spectral functions show "spin-orbital separation": spin screening occurs at much lower energies than orbital screening. The renormalization group flows clearly reveal the relevant physics at all energy scales. PMID:26451570

  10. Dynamical Mean-Field Theory Plus Numerical Renormalization-Group Study of Spin-Orbital Separation in a Three-Band Hund Metal

    NASA Astrophysics Data System (ADS)

    Stadler, K. M.; Yin, Z. P.; von Delft, J.; Kotliar, G.; Weichselbaum, A.

    2015-09-01

    We show that the numerical renormalization group is a viable multi-band impurity solver for dynamical mean-field theory (DMFT), offering unprecedented real-frequency spectral resolution at arbitrarily low energies and temperatures. We use it to obtain a numerically exact DMFT solution to the Hund metal problem for a three-band model on a Bethe lattice at 1 /3 filling. The ground state is a Fermi liquid. The one-particle spectral function undergoes a coherence-incoherence crossover with increasing temperature, with spectral weight being transferred from low to high energies. Further, it exhibits a strong particle-hole asymmetry. In the incoherent regime, the self-energy displays approximate power-law behavior for positive frequencies only. The spin and orbital spectral functions show "spin-orbital separation": spin screening occurs at much lower energies than orbital screening. The renormalization group flows clearly reveal the relevant physics at all energy scales.

  11. Cohesive properties of noble metals by van der Waals-corrected density functional theory: Au, Ag, and Cu as case studies

    NASA Astrophysics Data System (ADS)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2016-07-01

    The cohesive energy, equilibrium lattice constant, and bulk modulus of Au, Ag, and Cu noble metals are computed by different van der Waals (vdW)-corrected density functional theory (DFT) methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10, and PBE-D. Two specifically designed methods are also developed in order to effectively include dynamical screening effects: the DFT/vdW-WF2p method, based on the generation of maximally localized Wannier functions, and the RPAp scheme (in two variants), based on a single-oscillator model of the localized electron response. Comparison with results obtained without explicit inclusion of van der Waals effects, such as with the local density approximation (LDA), PBE, PBEsol, or the hybrid PBE0 functional, elucidates the importance of a suitable description of screened van der Waals interactions even in the case of strong metal bonding. Many-body effects are also quantitatively evaluated within the RPAp approach.

  12. Two-parameter scaling theory of the longitudinal magnetoconductivity in a Weyl metal phase: Chiral anomaly, weak disorder, and finite temperature

    NASA Astrophysics Data System (ADS)

    Kim, Kyoung-Min; Shin, Dongwoo; Sasaki, M.; Kim, Heon-Jung; Kim, Jeehoon; Kim, Ki-Seok

    2016-08-01

    It is at the heart of modern condensed matter physics to investigate the role of a topological structure in anomalous transport phenomena. In particular, chiral anomaly turns out to be the underlying mechanism for the negative longitudinal magnetoresistivity in a Weyl metal phase. The existence of a dissipationless current channel causes enhancement of electric currents along the direction of a pair of Weyl points or applied magnetic fields (B ). However, temperature (T ) dependence of the negative longitudinal magnetoresistivity has not been understood yet in the presence of disorder scattering since it is not clear at all how to introduce effects of disorder scattering into the topological-in-origin transport coefficient at finite temperatures. The calculation based on the Kubo formula of the current-current correlation function is simply not known for this anomalous transport coefficient. Combining the renormalization group analysis with the Boltzmann transport theory to encode the chiral anomaly, we reveal how disorder scattering renormalizes the distance between a pair of Weyl points and such a renormalization effect modifies the topological-in-origin transport coefficient at finite temperatures. As a result, we find breakdown of B /T scaling, given by B /T1 +η with 0 <η <1 . This breakdown may be regarded to be a fingerprint of the interplay between disorder scattering and topological structure in a Weyl metal phase.

  13. Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO(3).

    PubMed

    Dang, Hung T; Mravlje, Jernej; Georges, Antoine; Millis, Andrew J

    2015-09-01

    Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO(3)-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy optical transitions which affect the conductivity down to frequencies of the order of 1 or 2 mV (terahertz regime), mimicking non-Fermi-liquid effects even in systems with a strictly Fermi-liquid self-energy. For CaRuO(3), a material whose measured electromagnetic response in the terahertz frequency regime has been interpreted as evidence for non-Fermi-liquid physics, the combination of these band structure effects and a renormalized Fermi-liquid self-energy accounts for the low frequency optical response which had previously been regarded as a signature of exotic physics. Signatures of deviations from Fermi-liquid behavior at higher frequencies (∼100  meV) are discussed. PMID:26382698

  14. Compressibility and hardness of Co-based bulk metallic glass: A combined experimental and density functional theory study

    SciTech Connect

    Wang Jianfeng; Li Ran; Xu Tao; Li Yan; Liu Zengqian; Huang Lu; Hua Nengbin; Zhang Tao; Xiao Ruijuan; Li Gong; Li Yanchun

    2011-10-10

    An incompressible Co{sub 54}Ta{sub 11}B{sub 35} bulk metallic glass (BMG) was investigated using in situ high-pressure synchrotron diffraction and nanoindendation. The elastic constants were deduced from the experiments based on the isotropic model. The Vickers hardness was measured to be 17.1 GPa. The elastic moduli and hardness are the highest values known in BMGs. The theoretically calculated elastic properties by density-functional study were well consistent with experimental measurements. The analysis of charge density and bonding character indicates the covalent character of Co-B and B-B bonds, underlying the unusually high elastic modulus and hardness in this material.

  15. 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.

  16. Natural Orbitals in Relation to Quantum Information Theory: from Model Light Atoms Through to Emergent Metallic Properties

    NASA Astrophysics Data System (ADS)

    March, N. H.; Angilella, G. G. N.; Pucci, R.

    2013-10-01

    The review begins with a consideration of three forms of quantum information entropy associated with Shannon and Jaynes. For model two-electron spin compensated systems, some analytic progress is first reported. The Jaynes entropy is clearly related to correlation kinetic energy. A way of testing the usefulness of a known uncertainty principle inequality is proposed for a whole class of model two-electron atoms with harmonic confinement but variable electron-electron interaction. Emerging properties are then studied by reference to bcc Na at ambient pressure and its modeling by "jellium". Jellium itself has collective behavior with changes of the density, especially noteworthy being the discontinuity of the momentum distribution at the Fermi surface. This has almost reduced to zero at rs = 100 a.u., the neighborhood in which the quantal Wigner electron solid transition is known to occur. However, various workers have studied crystalline Na under pressure and their results are compared and contrasted. Work by DFT on K, Rb and Cs is discussed, but now with reduced density from the ambient pressure value. The crystalline results for the cohesive energy of these metals as a function of lattice parameters and local coordination number are shown to be closely reproduced by means of ground and excited states for dimer potential energy curves. Then, pair potentials for liquid Na and Be are reviewed, and compared with the results of computer simulations from the experimental structure factor for Na. Finally, magnetic field effects are discussed. First a phenomenological model of the metal-to-insulator transition is presented with an order parameter which is the discontinuity in the Fermi momentum distribution. Lastly, experiments on a two-dimensional electron assembly in a GaAs/AlGaAs heterojunction in a perpendicular magnetic field are briefly reviewed and then interpreted.

  17. Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

    PubMed

    Fransson, Thomas; Saue, Trond; Norman, Patrick

    2016-05-10

    The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition

  18. Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory

    NASA Astrophysics Data System (ADS)

    Houwaart, Torsten; Le Bahers, Tangui; Sautet, Philippe; Auwärter, Willi; Seufert, Knud; Barth, Johannes V.; Bocquet, Marie-Laure

    2015-05-01

    The cobalt tetraphenyl porphyrin (CoTPP) molecule and its adsorption on clean Cu and Ag surfaces are comparatively analyzed within the Density Functional Theory (DFT) framework. Different sets of exchange-correlation functionals - the Local Density Approximation (LDA) and the Gradient Generalized Approximation (along with the PBE functional and the semi-empirical Grimme's corrections of dispersion) - are compared. Two prominent structural adsorption properties are disclosed in all sets of calculations: an asymmetric saddle deformation of CoTPP with an enhanced tilting of the upwards bent pyrroles and a single adsorption site where the Co center occupies a bridge position and one molecular axis (along the direction of the lowered pair of opposite pyrroles) is aligned with the dense-packed < 1 1 bar 0 > substrate direction. The similarities between Cu(111) and Ag(111) surfaces extend to the interfacial electronic structure with similar electronic redistribution and molecular charging. However subtle differences between the two substrates are revealed with bias-dependent STM simulations, especially in the low-bias imaging range. The STM calculations underline the difficulty for the commonly used GGA + D2 DFT framework to quantitatively predict the energy positions of the frontier molecular orbitals (MOs).

  19. Theory of late-transition-metal alkyl and heteroatom bonding: analysis of Pt, Ru, Ir, and Rh complexes.

    PubMed

    Devarajan, Deepa; Gunnoe, T Brent; Ess, Daniel H

    2012-06-18

    Density functional and correlated ab initio methods were used to calculate, compare, and analyze bonding interactions in late-transition-metal alkyl and heteroatom complexes (M-X). The complexes studied include: (DMPE)Pt(CH(3))(X) (DMPE = 1,2-bis(dimethylphosphino)ethane), Cp*Ru(PMe(3))(2)(X) (Cp* = pentamethylcyclopentadienyl), (DMPE)(2)Ru(H)(X), (Tp)(CO)Ru(Py)(X) (Tp = trispyrazolylborate), (PMe(3))(2)Rh(C(2)H(4))(X), and cis-(acac)(2)Ir(Py)(X) (acac = acetylacetonate). Seventeen X ligands were analyzed that include alkyl (CR(3)), amido (NR(2)), alkoxo (OR), and fluoride. Energy decomposition analysis of these M-X bonds revealed that orbital charge transfer stabilization provides a straightforward model for trends in bonding along the alkyl to heteroatom ligand series (X = CH(3), NH(2), OH, F). Pauli repulsion (exchange repulsion), which includes contributions from closed-shell d(π)-p(π) repulsion, generally decreases along the alkyl to heteroatom ligand series but depends on the exact M-X complexes. It was also revealed that stabilizing electrostatic interactions generally decrease along this ligand series. Correlation between M-X and H-X bond dissociation energies is good with R(2) values between 0.7 and 0.9. This correlation exists because for both M-X and H-X bonds the orbital stabilization energies are a function of the orbital electronegativity of the X group. The greater than 1 slope when correlating M-X and H-X bond dissociation energies was traced back to differences in Pauli repulsion and electrostatic stabilization. PMID:22663146

  20. Targeted Protein Degradation of Outer Membrane Decaheme Cytochrome MtrC Metal Reductase in Shewanella oneidensis MR-1 Measured Using Biarsenical Probe CrAsH-EDT2

    SciTech Connect

    Xiong, Yijia; Chen, Baowei; Shi, Liang; Fredrickson, Jim K.; Bigelow, Diana J.; Squier, Thomas C.

    2011-10-14

    Development of efficient microbial biofuel cells requires an ability to exploit interfacial electron transfer reactions to external electron acceptors, such as metal oxides; such reactions occur in the facultative anaerobic gram-negative bacterium Shewanella oneidensis MR-1 through the catalytic activity of the outer membrane decaheme c-type cytochrome MtrC. Central to the utility of this pathway to synthetic biology is an understanding of cellular mechanisms that maintain optimal MtrC function, cellular localization, and renewal by degradation and resynthesis. In order to monitor trafficking to the outer membrane, and the environmental sensitivity of MtrC, we have engineered a tetracysteine tag (i.e., CCPGCC) at its C-terminus that permits labeling by the cell impermeable biarsenical fluorophore, carboxy-FlAsH (CrAsH) of MtrC at the surface of living Shewanella oneidensis MR-1 cells. In comparison, the cell permeable reagent FlAsH permits labeling of the entire population of MtrC, including proteolytic fragments resulting from incorrect maturation. We demonstrate specific labeling by CrAsH of engineered MtrC which is dependent on the presence of a functional type-2 secretion system (T2S), as evidenced by T2S system gspD or gspG deletion mutants which are incapable of CrAsH labeling. Under these latter conditions, MtrC undergoes proteolytic degradation to form a large 35-38 kDa fragment; this degradation product is also resolved during normal turnover of the CrAsH-labeled MtrC protein. No MtrC protein is released into the medium during turnover, suggesting the presence of cellular turnover systems involving MtrC reuptake and degradation. The mature MtrC localized on the outer membrane is a long-lived protein, with a turnover rate of 0.043 hr-1 that is insensitive to O2 concentration. Maturation of MtrC is relatively inefficient, with substantial rates of turnover of the immature protein prior to export to the outer membrane (i.e., 0.028 hr-1) that are consistent

  1. Targeted protein degradation of outer membrane decaheme cytochrome MtrC metal reductase in Shewanella oneidensis MR-1 measured using biarsenical probe CrAsH-EDT(2).

    PubMed

    Xiong, Yijia; Chen, Baowei; Shi, Liang; Fredrickson, James K; Bigelow, Diana J; Squier, Thomas C

    2011-11-15

    Development of efficient microbial biofuel cells requires an ability to exploit interfacial electron transfer reactions to external electron acceptors, such as metal oxides; such reactions occur in the facultative anaerobic Gram-negative bacterium Shewanella oneidensis MR-1 through the catalytic activity of the outer membrane decaheme c-type cytochrome MtrC. Central to the utility of this pathway to synthetic biology is an understanding of cellular mechanisms that maintain optimal MtrC function, cellular localization, and renewal by degradation and resynthesis. In order to monitor trafficking to the outer membrane, and the environmental sensitivity of MtrC, we have engineered a tetracysteine tag (i.e., CCPGCC) at its C-terminus that permits labeling by the cell impermeable biarsenical fluorophore carboxy-FlAsH (CrAsH) of MtrC at the surface of living Shewanella oneidensis MR-1 cells. In comparison, the cell permeable reagent FlAsH permits labeling of the entire population of MtrC, including proteolytic fragments resulting from incorrect maturation. We demonstrate specific labeling by CrAsH of engineered MtrC (MtrC*) which is dependent on the presence of a functional type 2 secretion system (T2S), as evidenced by T2S system gspD or gspG deletion mutants which are incapable of CrAsH labeling. Under these latter conditions, MtrC* undergoes proteolytic degradation to form a large 35-38 kDa fragment; this degradation product is also resolved during normal turnover of the CrAsH-labeled MtrC protein. No MtrC protein is released into the medium during turnover, suggesting the presence of cellular turnover systems involving MtrC reuptake and degradation. The mature MtrC localized on the outer membrane is a long-lived protein, with a turnover rate of 0.043 h(-1) that is insensitive to O(2) concentration. Maturation of MtrC is relatively inefficient, with substantial rates of turnover of the immature protein prior to export to the outer membrane (i.e., 0.028 h(-1)) that are

  2. Target detection using microwave irradiances from natural sources: A passive, local and global surveillance system

    NASA Astrophysics Data System (ADS)

    Stacey, J. M.

    1984-11-01

    Detection of metal objects on or near the Earth's surface was investigated using existing, passive, microwave sensors operating from Earth orbit. The range equations are derived from basic microwave principles and theories and the expressions are given explicitly to estimate the signal to noise ratio for detecting metal targets operating as bistatic scatterers. Actual measurements are made on a range of metal objects observed from orbit using existing passive microwave receiving systems. The details of the measurements and the results are tabulated and discussed. The advantages of a passive microwave sensor as it is applied to surveillance of metal objects as viewed from aerial platforms or from orbit, are examined.

  3. A Thermodynamic Model for Predicting Phosphorus Partition between CaO-based Slags and Hot Metal during Hot Metal Dephosphorization Pretreatment Process Based on the Ion and Molecule Coexistence Theory

    NASA Astrophysics Data System (ADS)

    Yang, Xue-min; Li, Jin-yan; Chai, Guo-ming; Duan, Dong-ping; Zhang, Jian

    2016-08-01

    A thermodynamic model for predicting phosphorus partition L P between a CaO-based slags and hot metal during hot metal dephosphorization pretreatment process has been developed based on the ion and molecule coexistence theory (IMCT), i.e., the IMCT- L P model. The reaction abilities of structural units or ion couples in the CaO-based slags have been represented by the calculated mass action concentrations N i through the developed IMCT- N i model based on the IMCT. The developed IMCT- L P model has been verified to be valid through comparing with the measured L P as well as the predicted L P by two reported L P models from the literature. Besides the total phosphorus partition L P between the CaO-based slag and hot metal, the respective phosphorus partitions L P, i of nine dephosphorization products as P2O5, 3FeO·P2O5, 4FeO·P2O5, 2CaO·P2O5, 3CaO·P2O5, 4CaO·P2O5, 2MgO·P2O5, 3MgO·P2O5, and 3MnO·P2O5 can also be accurately predicted by the developed IMCT- L P model. The formed 3CaO·P2O5 accounts for 99.20 pct of dephosphorization products comparing with the generated 4CaO·P2O5 for 0.08 pct. The comprehensive effect of CaO+Fe t O, which can be described by the mass percentage ratio (pct Fe t O)/(pct CaO) or the mass action concentration ratio N_{Fe}t O/N_{Fe}t O N_{CaO}. N_{CaO}} as well as the mass percentage product (pct Fe t O) × (pct CaO) or the mass action concentration product N_{{{{Fe}}t {{O}}}}5 × N_{{CaO}}3 , controls dephosphorization ability of the CaO-based slags. A linear relationship of L P against (pct Fe t O)/(pct CaO) can be correlated compared with a parabolic relationship of L P against N_{Fe}t O/N_{Fe}t O N_{CaO}. N_{CaO}, while the linear relationship of L P against (pct Fe t O) × (pct CaO) or N_{Fe}t O5 × N_{CaO}3 can be established. Thus, the mass percentage product (pct Fe t O) × (pct CaO) and the mass action concentration product N_{Fe}t O5 × N_{CaO}3 are recommended to represent the comprehensive effect of CaO+Fe t O on

  4. 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.

  5. Square-antiprismatic eight-coordinate complexes of divalent first-row transition metal cations: a density functional theory exploration of the electronic-structural landscape.

    PubMed

    Conradie, Jeanet; Patra, Ashis K; Harrop, Todd C; Ghosh, Abhik

    2015-02-16

    Density functional theory (in the form of the PW91, BP86, OLYP, and B3LYP exchange-correlation functionals) has been used to map out the low-energy states of a series of eight-coordinate square-antiprismatic (D2d) first-row transition metal complexes, involving Mn(II), Fe(II), Co(II), Ni(II), and Cu(II), along with a pair of tetradentate N4 ligands. Of the five complexes, the Mn(II) and Fe(II) complexes have been synthesized and characterized structurally and spectroscopically, whereas the other three are as yet unknown. Each N4 ligand consists of a pair of terminal imidazole units linked by an o-phenylenediimine unit. The imidazole units are the strongest ligands in these complexes and dictate the spatial disposition of the metal three-dimensional orbitals. Thus, the dx(2)-y(2) orbital, whose lobes point directly at the coordinating imidazole nitrogens, has the highest orbital energy among the five d orbitals, whereas the dxy orbital has the lowest orbital energy. In general, the following orbital ordering (in order of increasing orbital energy) was found to be operative: dxy < dxz = dyz ≤ dz(2) < dx(2)-y(2). The square-antiprism geometry does not lead to large energy gaps between the d orbitals, which leads to an S = 2 ground state for the Fe(II) complex. Nevertheless, the dxy orbital has significantly lower energy relative to that of the dxz and dyz orbitals. Accordingly, the ground state of the Fe(II) complex corresponds unambiguously to a dxy(2)dxz(1)dyz(1)dz(2)(1)dx(2)-y(2)(1) electronic configuration. Unsurprisingly, the Mn(II) complex has an S = 5/2 ground state and no low-energy d-d excited states within 1.0 eV of the ground state. The Co(II) complex, on the other hand, has both a low-lying S = 1/2 state and multiple low-energy S = 3/2 states. Very long metal-nitrogen bonds are predicted for the Ni(II) and Cu(II) complexes; these bonds may be too fragile to survive in solution or in the solid state, and the complexes may therefore not be isolable

  6. [The practical theory of occupational health planning: Part One--The theoretical background of the target population setting and needs assessment procedures (OPST research report 2)].

    PubMed

    Jahng, D J; Hashimoto, H; Furuki, K

    1996-09-01

    The OPSS is an 8 stage program which was developed as a practical tool for occupational health services planning. This paper examines the theoretical aspects of the first two stages. The OPSS is a planning tool with a theoretical grounding in OHP (The practical theory of Occupational Health Planning). The target population setting has two functions. The first is to establish the physician's first-hypothesis to design a program. The other is deciding the group which has an occupational health problem in a company. The Needs Assessment helps to clarify the physician's hypothesis, which may be weak due to the limited knowledge of various demands of the employees and senior management. On the other hand, the risks and needs vary according to what kind of expert looks at a situation. To date, occupational physicians have been limited to their medical background in determining only risks and needs. However, understanding the various stakeholders in a particular environment means that any project will be more relevant to all concerned. Another limitation of the occupational physicians hypothesis can be the lack of objective data to support it. This makes it difficult to persuade senior management to sign on to a program. The Needs Assessment procedure with OHQ steps is useful in a number of ways. The Observation step allows for finding risks and needs from various situations in the company from the occupational physician's viewpoint (prehypothesis setting). Hearing is for understanding the subject's demands and finding common themes in the company (final hypothesis setting). Finally, the questionnaire step is for providing objectivity of these common themes and quantitative data for the next Priority Setting procedure. The BITOP (Budget, Information, Time, Order, key Person) has been proposed as a way to diagnose the structural and functional aspects of an organization's procedures. Budget tracks the financial flow through the organization, while Information identifies

  7. Processes for the production of ultra-pure metals from oxide and their cold rolling to ultra-thin foils for use as targets and as reference materials

    NASA Astrophysics Data System (ADS)

    Clifford, S.; Guo-ji, Xu; Ingelbrecht, C.; Pomeroy, M. J.

    2002-03-01

    A wide variety of metals have been reduced from their oxides with high (>90%) yields using metallothermic reduction, hydrogen reduction or electrowinning. The high yields during metallothermic reduction were achieved by careful design of the collector and crucible orifice. Whilst each of the three techniques gave rise to reasonably (>99%) pure metals, subsequent carefully controlled vacuum distillation, using a system with especially designed crucible, baffle and collector systems, resulted in ultra-high-purity metals being produced. Using a stainless steel pack rolling technique, metals derived either directly from the reduction routes or following subsequent distillation could be rolled to foils thinner than previously reported in the literature in the majority of cases.

  8. High pressure gas target

    NASA Astrophysics Data System (ADS)

    Gelbart, W.; Johnson, R. R.; Abeysekera, B.

    2012-12-01

    Compact, high pressure, high current gas target features all metal construction and semi-automatic window assembly change. The unique aspect of this target is the domed-shaped window. The Havar alloy window is electron beam welded to a metal ring, thus forming one, interchangeable assembly. The window assembly is sealed by knife-edges locked by a pneumatic toggle allowing a quick, in situ window change.

  9. Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts. Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals

    SciTech Connect

    Salciccioli, Michael; Chen, Ying; Vlachos, Dion G.

    2010-11-09

    Semiempirical methods for prediction of thermochemical properties of adsorbed oxygenates are developed. Periodic density functional theory calculations are used to study the relative stability of ethanol, ethylene glycol, isopropyl alcohol, and glycerol dehydrogenation intermediates on Pt(111). For ethylene glycol dehydrogenation intermediates, it is found that the thermodynamically favored intermediates at each level of dehydrogenation are as follows: HOCH2CHOH, HOCHCHOH, HOCHCOH, HOCCOH ≈ HOCHCO, HOCCO, OCCO. Structural and energetic patterns emerge from these C2HxO2 adsorption calculations that lead to the formation of group additive properties for thermochemical property prediction of oxygenates on Pt(111). Finally, linear scaling relationships of atomic binding energy are used to predict the binding energy of the C2HxO2 species on the Ni(111) surface and Ni-Pt-Pt(111) bimetallic surface. It is shown that the linear scaling relationships can accurately predict the binding energy of larger oxygenates as well as of oxygenates on bimetallic catalysts. Corrections for ring strain and weak oxygen-metal and hydrogen-bonding interactions are added to increase the accuracy of group additivity and linear scaling relationships.

  10. Electric-field-driven Mott metal-insulator transition in correlated thin films: An inhomogeneous dynamical mean-field theory approach

    NASA Astrophysics Data System (ADS)

    Bakalov, P.; Nasr Esfahani, D.; Covaci, L.; Peeters, F. M.; Tempere, J.; Locquet, J.-P.

    2016-04-01

    Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n , quasiparticle residue Z , and spectral weight at the Fermi level A (ω =0 ) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A (ω =0 ) . The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab.

  11. Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study.

    PubMed

    Phung, Quan Manh; Wouters, Sebastian; Pierloot, Kristine

    2016-09-13

    The complete active space second order perturbation theory (CASPT2) can be extended to larger active spaces by using the density matrix renormalization group (DMRG) as solver. Two variants are commonly used: the costly DMRG-CASPT2 with exact 4-particle reduced density matrix (4-RDM) and the cheaper DMRG-cu(4)-CASPT2 in which the 4-cumulant is discarded. To assess the accuracy and limitations of the latter variant DMRG-cu(4)-CASPT2 we study the spin state energetics of iron porphyrin Fe(P) and its model compound FeL2, a model for the active center of NiFe hydrogenase, and manganese-oxo porphyrin MnO(P)(+); a series of excited states of chromium hexacarbonyl Cr(CO)6; and the interconversion of two Cu2O2(2+) isomers. Our results clearly show that PT2 on top of DMRG is essential in order to obtain quantitative results for transition metal complexes. Good results were obtained with DMRG-cu(4)-CASPT2 as compared to full CASPT2 and DMRG-CASPT2 in calculations with small- and medium-sized active spaces. In calculations with large-sized active spaces (∼30 active orbitals), the performance of DMRG-cu(4)-CASPT2 is less impressive due to the errors originating from both the finite number of renormalized states m and the 4-RDM approximation. PMID:27547847

  12. Adsorption and ring-opening of lactide on the chiral metal surface Pt(321){sup S} studied by density functional theory

    SciTech Connect

    Franke, J.-H.; Kosov, D. S.

    2015-01-28

    We study the adsorption and ring-opening of lactide on the naturally chiral metal surface Pt(321){sup S}. Lactide is a precursor for polylactic acid ring-opening polymerization, and Pt is a well known catalyst surface. We study, here, the energetics of the ring-opening of lactide on a surface that has a high density of kink atoms. These sites are expected to be present on a realistic Pt surface and show enhanced catalytic activity. The use of a naturally chiral surface also enables us to study potential chiral selectivity effects of the reaction at the same time. Using density functional theory with a functional that includes the van der Waals forces in a first-principles manner, we find modest adsorption energies of around 1.4 eV for the pristine molecule and different ring-opened states. The energy barrier to be overcome in the ring-opening reaction is found to be very small at 0.32 eV and 0.30 eV for LL- and its chiral partner DD-lactide, respectively. These energies are much smaller than the activation energy for a dehydrogenation reaction of 0.78 eV. Our results thus indicate that (a) ring-opening reactions of lactide on Pt(321) can be expected already at very low temperatures, and Pt might be a very effective catalyst for this reaction; (b) the ring-opening reaction rate shows noticeable enantioselectivity.

  13. Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds

    NASA Astrophysics Data System (ADS)

    Nooijen, Marcel; Lotrich, Victor

    2000-07-01

    The diagonalization manifold in similarity transformed equation-of-motion coupled cluster (STEOM-CC) theory is extended to include doubly excited determinants. In the resulting extended-STEOM approach accurate results are obtained for doubly excited states in small model systems for which full configuration interaction (CI) benchmark results are available (˜0.1 eV errors). On the other hand, extended-STEOM results are found to be virtually identical (<0.1 eV shifts) to the original STEOM results for states that are dominated by single excitations, at least in prototypical organic molecules. The extended-STEOM method is also applied to the transition metal complexes TiCl4, Ni(CO)4, and MnO4-, and yields improved results compared to STEOM and EOM-CCSD. For highly correlated systems, like the permangenate anion, results are not yet fully satisfactory however. In these cases the dominant source of error appears to be the description of ground, ionized, and attached states that underly the similarity transformed Hamiltonian in the extended-STEOM approach.

  14. CO(2) capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study.

    PubMed

    Duan, Yuhua; Sorescu, Dan C

    2010-08-21

    By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO(2) absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH)(2) (where M=Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO(2) capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH)(2) systems were found to be better candidates for CO(2) sorbent applications due to their lower operating temperatures (600-700 K). In the presence of H(2)O, MgCO(3) can be regenerated into Mg(OH)(2) at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO(2) pressure but also on the H(2)O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO(2) sorbents. PMID:20726653

  15. Evaluating the Outcomes and Implementation of a TaMHS (Targeting Mental Health in Schools) Project in Four West Midlands (UK) Schools Using Activity Theory

    ERIC Educational Resources Information Center

    Cane, Fiona Eloise; Oland, Louise

    2015-01-01

    Government guidance in 2008 endorsed the "Targeting Mental Health in Schools" (TaMHS) agenda, which sets out to promote mental health in schools through the delivery of universal and targeted interventions. This paper initially defines mental health and outlines the TaMHS initiative. It then offers empirical findings from four focus…

  16. The Cost of Economic Literacy: How Well Does a Literacy-Targeted Principles of Economics Course Prepare Students for Intermediate Theory Courses?

    ERIC Educational Resources Information Center

    Gilleskie, Donna B.; Salemi, Michael K.

    2012-01-01

    In a typical economics principles course, students encounter a large number of concepts. In a literacy-targeted course, students study a "short list" of concepts that they can use for the rest of their lives. While a literacy-targeted principles course provides better education for nonmajors, it may place economic majors at a disadvantage in…

  17. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    NASA Astrophysics Data System (ADS)

    Vojvodic, A.; Ruberto, C.; Lundqvist, B. I.

    2010-09-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types of surface resonances (SRs) on them and because of their technological importance in growth processes. Also, TM compounds have shown potential in catalysis applications. Trend studies are conducted with respect to both period and group in the periodic table, choosing the substrates ScC, TiC, VC, ZrC, NbC, δ-MoC, TaC, and WC (in NaCl structure) and the adsorbates H, B, C, N, O, F, NH, NH2, and NH3. Trends in adsorption strength are explained in terms of surface electronic factors, by correlating the calculated adsorption-energy values with the calculated surface electronic structures. The results are rationalized by use of a concerted-coupling model (CCM), which has previously been applied successfully to the description of adsorption on TiC(111) and TiN(111) surfaces (Ruberto et al 2007 Solid State Commun. 141 48). First, the clean TMC(111) surfaces are characterized by calculating surface energies, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs reveals a presence of both adsorbate-TMSR and adsorbate-CSRs interactions, of varying strengths depending on the surface and the adsorbate. These variations are

  18. Metal Preferences and Metallation*

    PubMed Central

    Foster, Andrew W.; Osman, Deenah; Robinson, Nigel J.

    2014-01-01

    The metal binding preferences of most metalloproteins do not match their metal requirements. Thus, metallation of an estimated 30% of metalloenzymes is aided by metal delivery systems, with ∼25% acquiring preassembled metal cofactors. The remaining ∼70% are presumed to compete for metals from buffered metal pools. Metallation is further aided by maintaining the relative concentrations of these pools as an inverse function of the stabilities of the respective metal complexes. For example, magnesium enzymes always prefer to bind zinc, and these metals dominate the metalloenzymes without metal delivery systems. Therefore, the buffered concentration of zinc is held at least a million-fold below magnesium inside most cells. PMID:25160626

  19. The thermal-mechanical analysis of targets for the high volume production of molybdenum-99 using a low-enriched uranium metal foil

    NASA Astrophysics Data System (ADS)

    Turner, Kyler Kriens

    Molybdenum-99 diagnostic imaging is the most commonly practiced procedure in nuclear medicine today with the majority molybdenum-99 produced with proliferation sensitive HEU. International and domestic efforts to develop non-HEU production techniques have taking the first steps toward establishing a new non-HEU molybdenum-99 based supply chain. The focus of the research presented in this work is on the analysis of a new high U-235 density LEU based molybdenum-99 production target. Converting directly to LEU using current manufacturing techniques greatly reduces the molybdenum-99 yield per target making high volume production uneconomical. The LEU based foil target analyzed in this research increases the yield per target making economic high volume production with LEU possible. The research analyzed the thermal-mechanical response of an LEU foil target during irradiation. Thermal-mechanical studies focused on deflections and stresses to assess the probability of target failure. Simpler analytical models were used to determine the proper shape of the target and to benchmark the numerical modeling software. Numerical studies using Abaqus focused on analyzing various heating and cooling conditions and assessing the effects of curvature on the target. Finally, experiments were performed to simulate low power heating and further benchmark the models. The results from all of these analyses indicate a LEU foil target could survive irradiation depending on the conditions seen during irradiation.

  20. Inertial Confinement fusion targets

    NASA Technical Reports Server (NTRS)

    Hendricks, C. D.

    1982-01-01

    Inertial confinement fusion (ICF) targets are made as simple flat discs, as hollow shells or as complicated multilayer structures. Many techniques were devised for producing the targets. Glass and metal shells are made by using drop and bubble techniques. Solid hydrogen shells are also produced by adapting old methods to the solution of modern problems. Some of these techniques, problems, and solutions are discussed. In addition, the applications of many of the techniques to fabrication of ICF targets is presented.

  1. HYDROGEN ISOTOPE TARGETS

    DOEpatents

    Ashley, R.W.

    1958-08-12

    The design of targets for use in the investigation of nuclear reactions of hydrogen isotopes by bombardment with accelerated particles is described. The target con struction eomprises a backing disc of a metal selected from the group consisting of molybdenunn and tungsten, a eoating of condensed titaniunn on the dise, and a hydrogen isotope selected from the group consisting of deuterium and tritium absorbed in the coatiag. The proeess for preparing these hydrogen isotope targets is described.

  2. An investigation of chlorine ligands in transition-metal complexes via ³⁵Cl solid-state NMR and density functional theory calculations.

    PubMed

    O'Keefe, Christopher A; Johnston, Karen E; Sutter, Kiplangat; Autschbach, Jochen; Gauvin, Régis; Trébosc, Julien; Delevoye, Laurent; Popoff, Nicolas; Taoufik, Mostafa; Oudatchin, Konstantin; Schurko, Robert W

    2014-09-15

    Chlorine ligands in a variety of diamagnetic transition-metal (TM) complexes in common structural motifs were studied using (35)Cl solid-state NMR (SSNMR), and insight into the origin of the observed (35)Cl NMR parameters was gained through first-principles density functional theory (DFT) calculations. The WURST-CPMG pulse sequence and the variable-offset cumulative spectrum (VOCS) methods were used to acquire static (35)Cl SSNMR powder patterns at both standard (9.4 T) and ultrahigh (21.1 T) magnetic field strengths, with the latter affording higher signal-to-noise ratios (S/N) and reduced experimental times (i.e., <1 h). Analytical simulations were performed to extract the (35)Cl electric field gradient (EFG) tensor and chemical shift (CS) tensor parameters. It was found that the chlorine ligands in various bonding environments (i.e., bridging, terminal-axial, and terminal-equatorial) have drastically different (35)Cl EFG tensor parameters, suggesting that (35)Cl SSNMR is ideal for characterizing chlorine ligands in TM complexes. A detailed localized molecular orbital (LMO) analysis was completed for NbCl5. It was found that the contributions of individual molecular orbitals must be considered to fully explain the observed EFG parameters, thereby negating simple arguments based on comparison of bond lengths and angles. Finally, we discuss the application of (35)Cl SSNMR for the structural characterization of WCl6 that has been grafted onto a silica support material. The resulting tungsten-chloride surface species is shown to be structurally distinct from the parent compound. PMID:25162702

  3. Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: a systematic and unbiased approach to structures of mixed-metallic clusters.

    PubMed

    Weigend, Florian

    2014-10-01

    Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf12 and [LaPb7Bi7](4-). For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the "pure" genetic algorithm. PMID:25296780

  4. Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

    NASA Astrophysics Data System (ADS)

    Weigend, Florian

    2014-10-01

    Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf12 and [LaPb7Bi7]4-. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the "pure" genetic algorithm.

  5. Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

    SciTech Connect

    Weigend, Florian

    2014-10-07

    Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf{sub 12} and [LaPb{sub 7}Bi{sub 7}]{sup 4−}. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the “pure” genetic algorithm.

  6. Medical CT image reconstruction accuracy in the presence of metal objects using x-rays up to 1 MeV with x-ray targets of beryllium, carbon, aluminum, copper, and tungsten

    NASA Astrophysics Data System (ADS)

    Clayton, James; Ganguly, Arundhuti; Virshup, Gary

    2012-04-01

    Flat panels imagers based on amorphous silicon technology (a-Si) for digital radiography have been accepted by the medical community as having several advantages over film-based systems. Radiotherapy treatment planning systems employ computed tomographic (CT) data sets and projection images to delineate tumor targets and normal structures that are to be spared from radiation treatment. The accuracy of CT numbers is crucial for radiotherapy dose calculations. Conventional CT scanners operating at kilovoltage X-ray energies typically exhibit significant image reconstruction artifacts in the presence of metal implants in human body. Megavoltage X-ray energies have problems maintaining contrast sensitivity for the same dose as kV X-ray systems. We intend to demonstrate significant improvement in metal artifact reductions and electron density measurements using an amorphous silicon a-Si imager obtained with an X-ray source that can operate at energies up to 1 MeV. We will investigate the ability to maintain contrast sensitivity at this higher X-ray energy by using targets with lower atomic numbers and appropriate amounts of Xray filtration than are typically used as X-ray production targets and filters.

  7. Influence of the reactive atmosphere on the formation of nanoparticles in the plasma plume induced by nanosecond pulsed laser irradiation of metallic targets at atmospheric pressure and high repetition rate

    NASA Astrophysics Data System (ADS)

    Girault, M.; Le Garrec, J.-L.; Mitchell, J. B. A.; Jouvard, J.-M.; Carvou, E.; Menneveux, J.; Yu, J.; Ouf, F.-X.; Carles, S.; Potin, V.; Pillon, G.; Bourgeois, S.; Perez, J.; Marco de Lucas, M. C.; Lavisse, L.

    2016-06-01

    The influence of a reactive atmosphere on the formation of nanoparticles (NPs) in the plasma plume generated by nanosecond pulsed laser irradiation of metal targets (Ti, Al, Ag) was probed in situ using Small Angle X-ray Scattering (SAXS). Air and different O2-N2 gas mixtures were used as reactive gas within atmospheric pressure. SAXS results showed the formation of NPs in the plasma-plume with a mean radius varying in the 2-5 nm range. A decrease of the NPs size with increasing the O2 percentage in the O2-N2 gas mixture was also showed. Ex situ observations by transmission electron microscopy and structural characterizations by X-ray diffraction and Raman spectroscopy were also performed for powders collected in experiments done using air as ambient gas. The stability of the different metal oxides is discussed as being a key parameter influencing the formation of NPs in the plasma-plume.

  8. Human health risks from metals and metalloid via consumption of food animals near gold mines in Tarkwa, Ghana: estimation of the daily intakes and target hazard quotients (THQs).

    PubMed

    Bortey-Sam, Nesta; Nakayama, Shouta M M; Ikenaka, Yoshinori; Akoto, Osei; Baidoo, Elvis; Yohannes, Yared Beyene; Mizukawa, Hazuki; Ishizuka, Mayumi

    2015-01-01

    Heavy metal and metalloid contamination in food resulting from mining is of major concern due to the potential risk involved. Food consumption is the most likely route of human exposure to metals. This study was therefore to assess metals in different organs and different animal species near gold mines used for human consumption (free-range chicken, goat and sheep) in Tarkwa, Ghana, and to estimate the daily intake and health risk. The concentrations of Cr, Mn, Fe, Co, Ni, Cu, Zn, As, Cd, and Pb were measured with an inductively coupled plasma-mass spectrometer and Hg analysis was done using the mercury analyzer. Principal component analysis of the results showed a clear separation between chicken, grouped on one side, and the ruminants clustered on another side in both offal and muscle. Interestingly, As, Cd, Hg, Mn and Pb made one cluster in the offal of chicken. Chicken muscle also showed similar distribution with As, Hg and Pb clustered together. The daily intake of metals (μg/kg body weight/day) were in the following ranges; As [0.002 (kidneys of goat and sheep)-0.19 (chicken gizzard)], Cd [0.003 (chicken muscle)-0.55 (chicken liver)], Hg [0.002 (goat muscle)-0.29 (chicken liver)], Pb [0.01 (muscles and kidneys of goat and sheep)-0.96 (chicken gizzard)] and Mn [0.13 (goat kidney)-8.92 (sheep liver)]. From the results, daily intakes of As, Cd, Hg, Pb and Mn in these food animals were low compared to the provisional tolerable daily intake guidelines. The THQs although less than one, indicated that contributions of chicken gizzard and liver to toxic metal exposure in adults and especially children could be significant. PMID:25450929

  9. Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections.

    PubMed

    Zibordi-Besse, Larissa; Tereshchuk, Polina; Chaves, Anderson S; Da Silva, Juarez L F

    2016-06-23

    Transition-metal (TM) nanoparticles supported on oxides or carbon black have attracted much attention as potential catalysts for ethanol steam reforming reactions for hydrogen production. To improve the performance of nanocatalysts, a fundamental understanding of the interaction mechanism between water and ethanol with finite TM particles is required. In this article, we employed first-principles density functional theory with van der Waals (vdW) corrections to investigate the interaction of ethanol and water with TM13 clusters, where TM = Ni, Cu, Pd, Ag, Pt, and Au. We found that both water and ethanol bind via the anionic O atom to onefold TM sites, while at higher-energy structures, ethanol binds also via the H atom from the CH2 group to the TM sites, which can play an important role at real catalysts. The putative global minimum TM13 configurations are only slightly affected upon the adsorption of water or ethanol; however, for few systems, the compact higher-energy icosahedron structure changes its configuration upon ethanol or water adsorption. That is, those configurations are only shallow local minimums in the phase space. Except few deviations, we found similar trends for the magnitude of the adsorption energies of water and ethanol, that is, Ni13 > Pt13 > Pd13 and Cu13 > Au13 > Ag13, which is enhanced by the addition of the vdW correction (i.e., from 4% to 62%); however, the trend is the same. We found that the magnitude of the adsorption energy increases by shifting the center of gravity of the d-states toward the highest occupied molecular orbital. On the basis of the Mulliken and Hirshfeld charge analysis, as well as electron density differences, we identified the location of the charge redistribution and a tiny charge transfer (from 0.01 e to 0.19 e) from the molecules to the TM13 clusters. Our vibrational analysis indicates the red shifts in the OH modes upon binding of both water and ethanol molecules to the TM13 clusters, suggesting a weakening of

  10. Applying theories of microbial metabolism for induction of targeted enzyme activity in a methanogenic microbial community at a metabolic steady state.

    PubMed

    Speda, Jutta; Johansson, Mikaela A; Jonsson, Bengt-Harald; Karlsson, Martin

    2016-09-01

    Novel enzymes that are stable in diverse conditions are intensively sought because they offer major potential advantages in industrial biotechnology, and microorganisms in extreme environments are key sources of such enzymes. However, most potentially valuable enzymes are currently inaccessible due to the pure culturing problem of microorganisms. Novel metagenomic and metaproteomic techniques that circumvent the need for pure cultures have theoretically provided possibilities to identify all genes and all proteins in microbial communities, but these techniques have not been widely used to directly identify specific enzymes because they generate vast amounts of extraneous data.In a first step towards developing a metaproteomic approach to pinpoint targeted extracellular hydrolytic enzymes of choice in microbial communities, we have generated and analyzed the necessary conditions for such an approach by the use of a methanogenic microbial community maintained on a chemically defined medium. The results show that a metabolic steady state of the microbial community could be reached, at which the expression of the targeted hydrolytic enzymes were suppressed, and that upon enzyme induction a distinct increase in the targeted enzyme expression was obtained. Furthermore, no cross talk in expression was detected between the two focal types of enzyme activities under their respective inductive conditions. Thus, the described approach should be useful to generate ideal samples, collected before and after selective induction, in controlled microbial communities to clearly discriminate between constituently expressed proteins and extracellular hydrolytic enzymes that are specifically induced, thereby reducing the analysis to only those proteins that are distinctively up-regulated. PMID:27115757

  11. Engineering metal-binding sites of bacterial CusF to enhance Zn/Cd accumulation and resistance by subcellular targeting.

    PubMed

    Yu, Pengli; Yuan, Jinhong; Zhang, Hui; Deng, Xin; Ma, Mi; Zhang, Haiyan

    2016-01-25

    The periplasmic protein CusF acts as a metallochaperone to mediate Cu resistance in Escherichia coli. CusF does not contain cysteine residues and barely binds to divalent cations. Here, we addressed effects of cysteine-substitution mutant (named as mCusF) of CusF on zinc/cadmium (Zn/Cd) accumulation and resistance. We targeted mCusF to different subcellular compartments in Arabidopsis. We found that plants expressing vacuole-targeted mCusF were more resistant to excess Zn than WT and plants with cell wall-targeted or cytoplasmic mCusF. Under long-term exposure to excess Zn, all transgenic lines accumulated more Zn (up to 2.3-fold) in shoots than the untransformed plants. Importantly, plants with cytoplasmic mCusF showed higher efficiency of Zn translocation from root to shoot than plants with secretory pathway-targeted-mCusF. Furthermore, the transgenic lines exhibited enhanced resistance to Cd and significant increase in root-to-shoot Cd translocation. We also found all transgenic plants greatly improved manganese (Mn) and iron (Fe) homeostasis under Cd exposure. Our results demonstrate heterologous expression of mCusF could be used to engineer a new phytoremediation strategy for Zn/Cd and our finding also deepen our insights into mechanistic basis for relieving Cd toxicity in plants through proper root/shoot partitioning mechanism and homeostatic accumulation of Mn and Fe. PMID:26476315

  12. Key Beliefs for Targeted Interventions to Increase Physical Activity in Children: Analyzing Data from an Extended Version of the Theory of Planned Behaviour

    PubMed Central

    Bélanger-Gravel, A.; Godin, G.

    2010-01-01

    Given the high prevalence of overweight and low levels of physical activity among children, a better understanding of physical activity behaviour is an important step in intervention planning. This study, based on the theory of planned behaviour, was conducted among 313 fifth graders and their parents. Children completed a computer-based questionnaire to evaluate theoretical constructs and behaviour. Additional information was obtained from parents by means of a questionnaire. Correlates of children's physical activity were intention and self-identity. Determinants of intention were self-efficacy, self-identity, and attitude. Parental variables were mediated through cognitions. Among girls, practicing sedentary activities was an additional negative determinant of intention. Key beliefs of boys and girls were related to time management and difficulties associated with physical activity. For girls, social identification as an active girl was another important belief related to positive intention. This study provides theory-based information for the development of more effective interventions aimed at promoting physical activity among children. PMID:20652005

  13. Fusion Energy Science Joint Facilities and Theory Research Target 2011: Final Report for the Period October 1, 2010 through September 30, 2011

    SciTech Connect

    Groebner, R. J.; Chang, C. S.; Diamond, P. H.; Hughes, J. W.; Maingi, R.; Snyder, P. B.; Xu, X. Q.

    2011-10-01

    Briefly stated, the goal of this combined experiment/theory milestone was to improve our knowledge of the physics processes that control the H-mode pedestal by applying models of these mechanisms to experimental data. A concerted and coordinated effort of experimental, theory and modeling activities has examined several physics mechanisms of interest and has met the goals of the milestone. A few noteworthy results will be noted here. The activity has applied peeling-ballooning theory to all three machines and increased confidence that the theory predicts the ultimate limits to pedestal height in an ELMing plasma. The activity has expanded the range of conditions for testing of the EPED model and increased confidence in the ability of the model to compute the pedestal pressure height in medium aspect ratio tokamaks. Kinetic neoclassical models have been used to verify that an important analytic model for the pedestal bootstrap current has good accuracy in many regimes of interest but needs correction at high collisionality. A benchmarking effort between electromagnetic gyrokinetic codes has provided increased understanding of how to use these codes in the pedestal and has laid the groundwork for using these codes to study linear stability of gyrokinetic modes in and on top of the pedestal. Comparisons of data and models have led to successful simulations of a quasi-coherent mode in C-Mod and to the tentative identification of a high frequency mode in DIII-D. A kinetic neoclassical model qualitatively agrees with some features of pedestal density profiles. A paleoclassical transport model quantitatively predicts some features of the electron temperature profiles in NSTX and DIII-D. The milestone activity also laid the groundwork for future advancements in understanding and predicting the pedestal. All three machines obtained a wealth of pedestal data under a wide variety of operating conditions. Some of these data have been analyzed already and the analysis and

  14. Structural arrangements of the ternary metal boride carbide compounds MB{sub 2}C{sub 4} (M=Mg, Ca, La and Ce) from first-principles theory

    SciTech Connect

    Fang Changming Bauer, Joseph; Saillard, Jean-Yves; Halet, Jean-Francois

    2007-09-15

    The structural arrangements of the ternary metal borocarbides MB{sub 2}C{sub 4} (M=Mg, Ca; La and Ce) are investigated using density-functional theory (DFT) calculations within the generalized gradient approximation (GGA). Results indicate that these compounds adopt a layered structure consisting of graphite-like B{sub 2}C{sub 4} layers alternating with metal sheets. Within the hexagonal layers, the coloring with the -C-C-C-B-C-B- sequence is energetically more stable than that with the -C-C-C-C-B-B- one. The electronic structures of these compounds, mainly determined by the B{sub 2}C{sub 4} sheets, can be rationalized with the simple valence electron distribution M{sup 2+}[B{sub 2}C{sub 4}]{sup 2-}xe{sup -}, with the metals essentially acting as two-electron donors with respect to the boron-carbon network, the other x electrons remaining in the relatively narrow d and/or f bands of the metals. Accordingly, MB{sub 2}C{sub 4} are narrow band-gap semiconductors ({delta}E{approx}0.2-0.4 eV) with M=Mg and Ca. On the other hand, with M=La and Ce, the compounds are conducting with a relatively high density of states at the Fermi level predominantly metal in character with substantial B/C{pi}* antibonding state admixture. - Graphical abstract: Density-functional theory calculations on the structural arrangements of the ternary metal borocarbides MB{sub 2}C{sub 4} (M=Mg, Ca; La and Ce) indicate that these compounds adopt a layered structure consisting of graphite-like B{sub 2}C{sub 4} layers alternating with metal sheets. Within the hexagonal layers, the coloring with the -C-C-C-B-C-B- sequence is energetically more stable than that with the -C-C-C-C-B-B- one.

  15. Metallic Hydrogen

    NASA Astrophysics Data System (ADS)

    Silvera, Isaac; Zaghoo, Mohamed; Salamat, Ashkan

    2015-03-01

    Hydrogen is the simplest and most abundant element in the Universe. At high pressure it is predicted to transform to a metal with remarkable properties: room temperature superconductivity, a metastable metal at ambient conditions, and a revolutionary rocket propellant. Both theory and experiment have been challenged for almost 80 years to determine its condensed matter phase diagram, in particular the insulator-metal transition. Hydrogen is predicted to dissociate to a liquid atomic metal at multi-megabar pressures and T =0 K, or at megabar pressures and very high temperatures. Thus, its predicted phase diagram has a broad field of liquid metallic hydrogen at high pressure, with temperatures ranging from thousands of degrees to zero Kelvin. In a bench top experiment using static compression in a diamond anvil cell and pulsed laser heating, we have conducted measurements on dense hydrogen in the region of 1.1-1.7 Mbar and up to 2200 K. We observe a first-order phase transition in the liquid phase, as well as sharp changes in optical transmission and reflectivity when this phase is entered. The optical signature is that of a metal. The mapping of the phase line of this transition is in excellent agreement with recent theoretical predictions for the long-sought plasma phase transition to metallic hydrogen. Research supported by the NSF, Grant DMR-1308641, the DOE Stockpile Stewardship Academic Alliance Program, Grant DE-FG52-10NA29656, and NASA Earth and Space Science Fellowship Program, Award NNX14AP17H.

  16. Multiple outcome measures and mixed methods for evaluating the effectiveness of theory-based behaviour-change interventions: a case study targeting health professionals' adoption of a national suicide prevention guideline.

    PubMed

    Hanbury, A; Wallace, L M; Clark, M

    2011-05-01

    Interest in behaviour-change interventions targeting health professionals' adoption of clinical guidelines is growing. Recommendations have been made for interventions to have a theoretical base, explore the local context and to use mixed and multiple methods of evaluation to establish intervention effectiveness. This article presents a case study of a behaviour-change intervention delivered to community mental health professionals in one Primary Care Trust, aimed at raising adherence to a national suicide prevention guideline. A discussion of how the theory-base was selected, the local context explored, and how the intervention was developed and delivered is provided. Time series analysis, mediational analysis and qualitative process evaluation were used to evaluate and explore intervention effectiveness. The time series analysis revealed that the intervention was not effective at increasing adherence to the guideline. The mediational analysis indicates that the intervention failed to successfully target the key barrier to adoption of the guidance, and the qualitative process evaluation identified certain intervention components that were well received by the health professionals, and also identified weaknesses in the delivery of the intervention. It is recommended that future research should seek to further develop the evidence-base for linking specific intervention strategies to specific behavioural barriers, explore the potential of theories that take into account broader social and organisational factors that influence health professionals' practice and focus on the process of data synthesis for identifying key factors to target with tailored interventions. Multiple and mixed evaluation techniques are recommended not only to explore whether an intervention is effective or not but also why it is effective or not. PMID:21491337

  17. Assessment of the "6-31+G** + LANL2DZ" Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes

    NASA Astrophysics Data System (ADS)

    Yang, Yue; Weaver, Michael N.; Merz, Kenneth M.

    2009-08-01

    Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition-metal-containing complexes. This study is a continuation of our validation efforts of density functional theory (DFT) methods when applied to transition-metal-containing systems (Riley, K.E.; Merz, K. M., Jr. J. Phys. Chem. 2007, 111, 6044-6053). In our previous work we examined DFT using all-electron basis sets, but approaches incorporating effective core potentials (ECPs) are effective in reducing computational expense. With this in mind, our efforts were expanded to include evaluation of the performance of the basis set derived to approximate such an approach as well on the same set of density functionals. Indeed, employing an ECP basis such as LANL2DZ (Los Alamos National Laboratory 2 double ζ) for transition metals, while using all-electron basis sets for all other non-transition-metal atoms, has become more and more popular in computations on transition-metal-containing systems. In this study, we assess the performance of 12 different DFT functionals, from the GGA (generalized gradient approximation), hybrid-GGA, meta-GGA, and hybrid-meta-GGA classes, respectively, along with the 6-31+G** + LANL2DZ (on the transition metal) mixed basis set in predicting two important molecular properties, heats of formation and ionization potentials, for 94 and 58 systems containing first-row transition metals from Ti to Zn, which are all in the third row of the periodic table. An interesting note is that the inclusion of the exact exchange term in density functional methods generally increases the accuracy of ionization potential prediction for the hybrid-GGA methods but decreases the reliability of determining the heats of formation for transition-metal-containing complexes for all hybrid density functional methods. The hybrid-GGA functional B3LYP gives the best performance in predicting the ionization potentials, while the

  18. Low substrate temperature fabrication of high-performance metal oxide thin-film by magnetron sputtering with target self-heating

    SciTech Connect

    Yang, W. F.; Liu, Z. G.; Wu, Z. Y.; Hong, M. H.; Wang, C. F.; Lee, Alex Y. S.; Gong, H.

    2013-03-18

    Al-doped ZnO (AZO) films with high transmittance and low resistivity were achieved on low temperature substrates by radio frequency magnetron sputtering using a high temperature target. By investigating the effect of target temperature (T{sub G}) on electrical and optical properties, the origin of electrical conduction is verified as the effect of the high T{sub G}, which enhances crystal quality that provides higher mobility of electrons as well as more effective activation for the Al dopants. The optical bandgap increases from 3.30 eV for insulating ZnO to 3.77 eV for conducting AZO grown at high T{sub G}, and is associated with conduction-band filling up to 1.13 eV due to the Burstein-Moss effect.

  19. The impact of sediment bioturbation by secondary organisms on metal bioavailability, bioaccumulation and toxicity to target organisms in benthic bioassays: Implications for sediment quality assessment.

    PubMed

    Remaili, Timothy M; Simpson, Stuart L; Amato, Elvio D; Spadaro, David A; Jarolimek, Chad V; Jolley, Dianne F

    2016-01-01

    Bioturbation alters the properties of sediments and modifies contaminant bioavailability to benthic organisms. These naturally occurring disturbances are seldom considered during the assessment of sediment quality. We investigated how the presence (High bioturbation) and absence (Low bioturbation) of a strongly bioturbating amphipod within three different sediments influenced metal bioavailability, survival and bioaccumulation of metals to the bivalve Tellina deltoidalis. The concentrations of dissolved copper decreased and manganese increased with increased bioturbation. For copper a strong correlation was observed between increased bivalve survival (53-100%) and dissolved concentrations in the overlying water. Increased bioturbation intensity resulted in greater tissue concentrations for chromium and zinc in some test sediments. Overall, the results highlight the strong influence that the natural bioturbation activities from one organism may have on the risk contaminants pose to other organisms within the local environment. The characterisation of field-based exposure conditions concerning the biotic or abiotic resuspension of sediments and the rate of attenuation of released contaminants through dilution or readsorption may enable laboratory-based bioassay designs to be adapted to better match those of the assessed environment. PMID:26589100

  20. Superconductivity in bad metals

    SciTech Connect

    Emery, V.J.; Kivelson, S.A.

    1995-12-31

    It is argued that many synthetic metals, including high temperature superconductors are ``bad metals`` with such a poor conductivity that the usual mean-field theory of superconductivity breaks down because of anomalously large classical and quantum fluctuations of the phase of the superconducting order parameter. Some consequences for high temperature superconductors are described.

  1. Theory of the formation and decomposition of N-heterocyclic aminooxycarbenes through metal-assisted [2+3]-dipolar cycloaddition/retro-cycloaddition.

    PubMed

    Novikov, Alexander S; Kuznetsov, Maxim L; Pombeiro, Armando J L

    2013-02-18

    The theoretical background of the formation of N-heterocyclic oxadiazoline carbenes through a metal-assisted [2+3]-dipolar cycloaddition (CA) reaction of nitrones R(1)CH=N(R(2))O to isocyanides C≡NR and the decomposition of these carbenes to imines R(1)CH=NR(2) and isocyanates O=C=NR is discussed. Furthermore, the reaction mechanisms and factors that govern these processes are analyzed in detail. In the absence of a metal, oxadiazoline carbenes should not be accessible due to the high activation energy of their formation and their low thermodynamic stability. The most efficient promotors that could assist the synthesis of these species should be "carbenophilic" metals that form a strong bond with the oxadiazoline heterocycle, but without significant involvement of π-back donation, namely, Au(I), Au(III), Pt(II), Pt(IV), Re(V), and Pd(II) metal centers. These metals, on the one hand, significantly facilitate the coupling of nitrones with isocyanides and, on the other hand, stabilize the derived carbene heterocycles toward decomposition. The energy of the LUMO(CNR) and the charge on the N atom of the C≡N group are principal factors that control the cycloaddition of nitrones to isocyanides. The alkyl-substituted nitrones and isocyanides are predicted to be more active in the CA reaction than the aryl-substituted species, and the N,N,C-alkyloxadiazolines are more stable toward decomposition relative to the aryl derivatives. PMID:23296691

  2. Precipitation and surface adsorption of metal complexes during electropolishing. Theory and characterization with X-ray nanotomography and surface tension isotherms.

    PubMed

    Nave, Maryana I; Chen-Wiegart, Yu-chen Karen; Wang, Jun; Kornev, Konstantin G

    2015-09-21

    Electropolishing of metals often leads to supersaturation conditions resulting in precipitation of complex compounds. The solubility diagrams and Gibbs adsorption isotherms of the electropolishing products are thus very important to understand the thermodynamic mechanism of precipitation of reaction products. Electropolishing of tungsten wires in aqueous solutions of potassium hydroxide is used as an example illustrating the different thermodynamic scenarios of electropolishing. Electropolishing products are able to form highly viscous films immiscible with the surrounding electrolyte or porous shells adhered to the wire surface. Using X-ray nanotomography, we discovered a gel-like phase formed at the tungsten surface during electropolishing. The results of these studies suggest that the electropolishing products can form a rich library of compounds. The surface tension of the electrolyte depends on the metal oxide ions and alkali-metal complexes. PMID:26279498

  3. Metal/dielectric thermal interfacial transport considering cross-interface electron-phonon coupling: Theory, two-temperature molecular dynamics, and thermal circuit

    NASA Astrophysics Data System (ADS)

    Lu, Zexi; Wang, Yan; Ruan, Xiulin

    2016-02-01

    The standard two-temperature equations for electron-phonon coupled thermal transport across metal/nonmetal interfaces are modified to include the possible coupling between metal electrons with substrate phonons. The previous two-temperature molecular dynamics (TT-MD) approach is then extended to solve these equations numerically at the atomic scale, and the method is demonstrated using Cu/Si interface as an example. A key parameter in TT-MD is the nonlocal coupling distance of metal electrons and nonmetal phonons, and here we use two different approximations. The first is based on Overhauser's "joint-modes" concept, while we use an interfacial reconstruction region as the length scale of joint region rather than the phonon mean-free path as in Overhauser's original model. In this region, the metal electrons can couple to the joint phonon modes. The second approximation is the "phonon wavelength" concept where electrons couple to phonons nonlocally within the range of one phonon wavelength. Compared with the original TT-MD, including the cross-interface electron-phonon coupling can slightly reduce the total thermal boundary resistance. Whether the electron-phonon coupling within the metal block is nonlocal or not does not make an obvious difference in the heat transfer process. Based on the temperature profiles from TT-MD, we construct a new mixed series-parallel thermal circuit. We show that such a thermal circuit is essential for understanding metal/nonmetal interfacial transport, while calculating a single resistance without solving temperature profiles as done in most previous studies is generally incomplete. As a comparison, the simple series circuit that neglects the cross-interface electron-phonon coupling could overestimate the interfacial resistance, while the simple parallel circuit in the original Overhauser's model underestimates the total interfacial resistance.

  4. A structural equation model of soil metal bioavailability to earthworms: confronting causal theory and observations using a laboratory exposure to field-contaminated soils.

    PubMed

    Beaumelle, Léa; Vile, Denis; Lamy, Isabelle; Vandenbulcke, Franck; Gimbert, Frédéric; Hedde, Mickaël

    2016-11-01

    Structural equation models (SEM) are increasingly used in ecology as multivariate analysis that can represent theoretical variables and address complex sets of hypotheses. Here we demonstrate the interest of SEM in ecotoxicology, more precisely to test the three-step concept of metal bioavailability to earthworms. The SEM modeled the three-step causal chain between environmental availability, environmental bioavailability and toxicological bioavailability. In the model, each step is an unmeasured (latent) variable reflected by several observed variables. In an exposure experiment designed specifically to test this SEM for Cd, Pb and Zn, Aporrectodea caliginosa was exposed to 31 agricultural field-contaminated soils. Chemical and biological measurements used included CaC12-extractable metal concentrations in soils, free ion concentration in soil solution as predicted by a geochemical model, dissolved metal concentration as predicted by a semi-mechanistic model, internal metal concentrations in total earthworms and in subcellular fractions, and several biomarkers. The observations verified the causal definition of Cd and Pb bioavailability in the SEM, but not for Zn. Several indicators consistently reflected the hypothetical causal definition and could thus be pertinent measurements of Cd and Pb bioavailability to earthworm in field-contaminated soils. SEM highlights that the metals present in the soil solution and easily extractable are not the main source of available metals for earthworms. This study further highlights SEM as a powerful tool that can handle natural ecosystem complexity, thus participating to the paradigm change in ecotoxicology from a bottom-up to a top-down approach. PMID:27378153

  5. Theory of oxidation/reduction-induced valence transformations of metal ion dopants in oxide crystals mediated by oxide-vacancy diffusion: I. Thermodynamic analysis

    NASA Astrophysics Data System (ADS)

    Sinder, M.; Burshtein, Z.; Pelleg, J.

    2014-04-01

    We consider theoretically valence transformations of doping metal ions in oxide crystals induced by oxidation and reduction obtained by changes in the ambient oxygen partial pressure. Three types of oxygen vacancies are assumed to mediate transformations: neutral, singly ionized, and doubly ionized. We provide thermodynamic equilibrium analyses, yielding concentration relations among the oxygen vacancy, metal ions, holes and electrons as functions of the ambient oxygen pressure. The results suggest that experimental study of different species concentrations at thermodynamic equilibrium as functions of pressure and temperature should allow assessment of various reversible reaction constants controlling the process. In the Part II companion paper, the kinetic (diffusion) characteristics are considered in detail.

  6. Theory of the dissociation dynamics of small molecules on metal surfaces: Finite temperature studies. Annual progress report, July 1, 1991--June 30, 1992

    SciTech Connect

    Jackson, B.E.

    1992-02-01

    The goal of this study is to gain a better understanding of metal- catalyzed reactions via a detailed examination of the dynamics of molecule-metal interactions. Much effort has focused on treating the molecule as quantum mechanically as possible, and including the effects of finite surface temperature. Recently developed time dependent quantum techniques have been used to compute the dissociative sticking probability of H{sub 2} on various metal surfaces. All molecular degrees of freedom are included either quantum mechanically or classically. The dependence upon translational and internal molecular energy, the angle and site of the surface impact, and the details of the molecule-metal interaction potential were examined. Similar techniques have been used to study the Eley-Rideal mechanism for the recombinative desorption of adsorbed H atoms with gas phase H atoms. Extremely accurate methods for coupling the molecule to the thermal vibrations of the solid have been developed. They are being used in a general study of sticking, as well as to examine the trapping of H{sub 2} and other diatomics in weakly bound molecular precursors to dissociative adsorption.

  7. LAT1 targeted delivery of methionine based imaging probe derived from M(III) metal ions for early diagnosis of proliferating tumours using molecular imaging modalities.

    PubMed

    Hazari, Puja Panwar; Prakash, Surbhi; Meena, Virendra K; Jaswal, Ambika; Khurana, Harleen; Mishra, Surabhi Kirti; Bhonsle, Hemanth Kumar; Singh, Lokendra; Mishra, Anil K

    2015-01-01

    We investigated the potential of DTPA-bis(Methionine), a target specific amino acid based probe for detection of L-type amino acid transporters (LAT1) known to over express in proliferating tumours using multimodality imaging. The ligand, DTPA-bis(Met) was readily converted to lanthanide complexes and was found capable of targeting cancer cells using multimodality imaging. DTPA-bis(Met) complexes were synthesized and characterized by mass spectroscopy. MR longitudinal relaxivity, r₁ = 4.067 ± 0.31 mM⁻¹s⁻¹ and transverse relaxivity, r₂ = 8.61 ± 0.07 mM⁻¹s⁻¹ of Gd(III)-DTPA-bis(Met) were observed at pH 7.4 at 7 T. Bright, localized fluorescence of Eu(III)-DTPA-bis(Met) was observed with standard microscopy and displacement studies indicated ligand functionality. K(D) value determined for Eu(III)-DTPA-bis(Met) on U-87 MG cells was found to be 17.3 pM and showed appreciable fluorescence within the cells. Radio HPLC showed a radiochemical purity more than 95% (specific activity = 400-500 MBq/μmol, labelling efficiency 78 %) for ⁶⁸Ga(III)-DTPA-bis(Met). Pre-treatment of xenografted U-87 MG athymic mice with ⁶⁸Ga(III)-DTPA-bis(Met) following unlabelled L-methionine administration reduced tumour uptake by 10-folds in Micro PET. These data support the specific binding of ⁶⁸Ga(III)-DTPA-bis(Met) to the LAT1 transporter. To summarize, this agent possesses high stability in biological environment and exhibits effective interaction with its LAT1 transporters giving high accumulation in tumour area, excellent tumour/non-tumour ratio and low non-specific retention in vivo. PMID:25329672

  8. Interactions between Metal-binding Domains Modulate Intracellular Targeting of Cu(I)-ATPase ATP7B, as Revealed by Nanobody Binding*

    PubMed Central

    Huang, Yiping; Nokhrin, Sergiy; Hassanzadeh-Ghassabeh, Gholamreza; Yu, Corey H.; Yang, Haojun; Barry, Amanda N.; Tonelli, Marco; Markley, John L.; Muyldermans, Serge; Dmitriev, Oleg Y.; Lutsenko, Svetlana

    2014-01-01

    The biologically and clinically important membrane transporters are challenging proteins to study because of their low level of expression, multidomain structure, and complex molecular dynamics that underlies their activity. ATP7B is a copper transporter that traffics between the intracellular compartments in response to copper elevation. The N-terminal domain of ATP7B (N-ATP7B) is involved in binding copper, but the role of this domain in trafficking is controversial. To clarify the role of N-ATP7B, we generated nanobodies that interact with ATP7B in vitro and in cells. In solution NMR studies, nanobodies revealed the spatial organization of N-ATP7B by detecting transient functionally relevant interactions between metal-binding domains 1–3. Modulation of these interactions by nanobodies in cells enhanced relocalization of the endogenous ATP7B toward the plasma membrane linking molecular and cellular dynamics of the transporter. Stimulation of ATP7B trafficking by nanobodies in the absence of elevated copper provides direct evidence for the important role of N-ATP7B structural dynamics in regulation of ATP7B localization in a cell. PMID:25253690

  9. A computational study on some viable targets for gas-phase synthesis of metal complexes of the cyclic (B6C)-2 and their bonding pattern.

    PubMed

    Shahbazian, Shant; Alizadeh, Shadi

    2008-10-16

    In this account, a detailed computational study is conducted to verify the geometric, energetic, and electronic properties of the planar cyclic (B 6C) (-2) (as the simplest carrier of hexacoordinate carbon) within some metal complexes. The [M(B 6C)] ((-)) (M = Li, Na, K) and [M(B 6C)] (M = Be, Mg, Ca) series are employed for this purpose. Relevant ab initio calculations at both DFT and post-HF levels vividly demonstrate that this dianion is stabilized considerably in the electric field generated by cations, whereas the geometrical and electronic properties of this ring remain almost intact in these complexes. The complementary topological analysis of charge densities confirms that cyclic (B 6C) (-2) within these complexes exhibits the same topological patterns as the naked dianion, thus confirming the presence of an unusual charge density distribution in this dianion. An electrostatic model is proposed that not only qualitatively but also quantitatively explains the observed computational trends in these complexes. This model successfully traces the polarization of the central carbon atom of the ring in the presence of a hard, multiply charged cation. To facilitate experimental detection, the photoelectron spectra of the [M(B 6C)] ((-)) (M = Li, Na, K) series are computed and the dominant features are extracted. Although considered species are not global minima on their potential energy hypersurfaces, their kinetic stabilities are verified and demonstrated unequivocally. PMID:18816031

  10. Search for Two Categories of Target Produces Fewer Fixations to Target-Color Items

    ERIC Educational Resources Information Center

    Menneer, Tamaryn; Stroud, Michael J.; Cave, Kyle R.; Li, Xingshan; Godwin, Hayward J.; Liversedge, Simon P.; Donnelly, Nick

    2012-01-01

    Searching simultaneously for metal threats (guns and knives) and improvised explosive devices (IEDs) in X-ray images is less effective than 2 independent single-target searches, 1 for metal threats and 1 for IEDs. The goals of this study were to (a) replicate this dual-target cost for categorical targets and to determine whether the cost remains…

  11. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ --> Ti4+ charge transfer transitions in oxides and silicates

    USGS Publications Warehouse

    Sherman, David M.

    1987-01-01

    A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

  12. Disequilibrium effects in metal speciation by capillary electrophoresis inductively coupled plasma mass spectrometry (CE-ICP-MS); theory, simulations and experiments.

    PubMed

    Sonke, Jeroen E; Salters, Vincent J M

    2004-08-01

    A theoretical-experimental approach to evaluate disequilibrium effects in capillary electrophoresis inductively coupled plasma mass spectrometry (CE-ICP-MS) is presented. Electrophoresis requires metal ligand (ML) complexes to be stable on the time scale of separation and detection. By expressing ML complex stability in terms of half-life during a CE separation, an evaluation of separation artifacts can be made. Kinetically slow metals like Cr, Al or Fe form complexes that are stable on the time scale of electrophoretic separations. Kinetically fast metals, like Pb, Hg, Cu, Cd and REE, however tend to form labile complexes which unless complexed by strong chelators will dissociate during CE separations. A reactive transport simulation model of CE separations involving ML complexes allows a more detailed prediction of disequilibrium bias and identifies kinetically limited from mobility-limited types of dissociation. Complementary experimental results are given for kinetic and equilibrium binding experiments of Sm with humic acid. The equilibrium logK for Sm-Leonardite humic acid (HA) binding at pH 7 and 0.01 mol L(-1) ionic strength was determined to be 13.04. Kinetic rates of formation and dissociation for SmHA were 5.9 10(8) and 5.3 10(-5) mol s(-1). PMID:15284917

  13. Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory study.

    PubMed

    Mohammadi Hesari, Asghar; Shamlouei, Hamid Reza; Raoof Toosi, Ali

    2016-08-01

    The effect of alkali metal oxides M n O (M = Li, Na, K; n = 2, 3, 4) on the geometric, electronic, and linear and nonlinear optical properties of the Mg12O12 nanocage was investigated by density-functional-based methods. According to the computational results, these alkali metal oxides are adsorbed on the Mg12O12 nanocage because this adsorption reduces its energy gap. The static first hyperpolarizability (β 0) of the nanocage is dramatically increased in the presence of the alkali metal oxides, with the greatest increase seen in the presence of the superalkalis (i.e., M3O; M = Li, Na, and K). The highest first hyperpolarizability (β 0 ≈ 600,000 a.u.) was calculated for K3O@Mg12O12, which was considerably more than that for Mg12O12. The thermodynamic properties and relative stabilities of these inorganic compounds are discussed. Graphical Abstract Optimized structure and DOS spectrum of K3O(e@Mg12O12). PMID:27449668

  14. Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study

    SciTech Connect

    Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.; Nenoff, Tina M.

    2015-03-02

    Computational screening of metal-organic framework (MOF) materials for selective oxygen adsorption from air could lead to new sorbents for the oxyfuel combustion process feedstock streams. A comprehensive study on the effect of MOF metal chemistry on gas binding energies in two common but structurally disparate metal-organic frameworks has been undertaken. Dispersion-corrected density functional theory methods were used to calculate the oxygen and nitrogen binding energies with each of fourteen metals, respectively, substituted into two MOF series, M2(dobdc) and M3(btc)2. The accuracy of DFT methods was validated by comparing trends in binding energy with experimental gas sorption measurements. A periodic trend in oxygen binding energies was found, with greater oxygen binding energies for early transition-metal-substituted MOFs compared to late transition metal MOFs; this was independent of MOF structural type. The larger binding energies were associated with oxygen binding in a side-on configuration to the metal, with concomitant lengthening of the O-O bond. In contrast, nitrogen binding energies were similar across the transition metal series, regardless of both MOF structural type and metal identity. Altogether, these findings suggest that early transition metal MOFs are best suited to separating oxygen from nitrogen, and that the MOF structural type is less important than the metal identity.

  15. Valence-Bond Concepts in Coordination Chemistry and the Nature of Metal-Metal Bonds.

    ERIC Educational Resources Information Center

    Pauling, Linus; Herman, Zelek S.

    1984-01-01

    Discusses the valence-bond method, applying it to some coordination compounds of metals, especially those involving metal-metal bonds. Suggests that transition metals can form as many as nine covalent bonds, permitting valence-theory to be extended to transition metal compounds in a more effective way than has been possible before. (JN)

  16. Astrophysical materials science: Theory

    NASA Technical Reports Server (NTRS)

    Ashcroft, N. W.

    1984-01-01

    A method of structural expansions for use in determining the equation of state of metallic hydrogen (and indeed other metals) up to the 4th order in the perturbation theory was developed. The electrical and thermal transport properties of the planetary interior of Jupiter were calculated. The nature of the interaction between molecules at short range and the importance of multicenter terms in arriving at an adequate description of the thermodynamic functions of condensed molecular hydrogen were also investigated.

  17. Thick target D-T neutron yield measurements using metal occluders of scandium, titanium, yttrium, zirconium, gadolinium, erbium, hafnium, and tantalum at energies from 25 to 200 keV

    SciTech Connect

    Malbrough, D.J.; Molloy, J.T. Jr.; Becker, R.H.

    1990-11-19

    Deuterium-Tritium (D-T) neutron yields from thick films of scandium, titanium, yttrium, zirconium, gadolinium, erbium, hafnium, and tantalum were measured by the associated particle technique using the 200-keV accelerator at the Pinellas Plant. The neutron yields were measured for all targets at energies from 25 to 200 keV in 5-keV steps with an average uncertainty of {plus_minus}6.8%. Tabulated results are presented with yield versus energy curves for each target. Yield curves for D-D neutrons from earlier measurements are also presented with the D-T neutron yield curves. Good fits to the data were found for both D-D and D-T with theoretical calculations that were adjusted by smooth functions of the form: A{sub 0} + A{sub 1}E + A{sub 2}E{sup 2}. The results of the fits strongly suggest that disagreement between measurement and theory is due mainly to inaccuracies in currently available stopping power data. Comparisons with earlier theoretical calculations for titanium and erbium are also presented. 27 refs., 10 figs., 4 tabs.

  18. Preclinical evaluation of multistep targeting of diasialoganglioside GD2 using a IgG-scFv bispecific antibody with high affinity for GD2 and DOTA metal complex

    PubMed Central

    Cheal, Sarah M.; Xu, Hong; Guo, Hong-fen; Zanzonico, Pat B.; Larson, Steven M.; Cheung, Nai-Kong

    2014-01-01

    Bispecific antibodies (BsAb) have proven to be useful targeting vectors for pretargeted radioimmunotherapy (PRIT). We sought to overcome key PRIT limitations such as high renal radiation exposure and immunogenicity (e.g. of streptavidin-antibody fusions), to advance clinical translation of this PRIT strategy for diasialoganglioside GD2-positive (GD2(+)) tumors. For this purpose, a IgG-scFv BsAb was engineered using the sequences for the anti-GD2 humanized monoclonal antibody hu3F8 (1) and C825, a murine scFv antibody with high affinity for the chelator 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) complexed with beta-particle emitting radiometals such as 177Lu and 90Y (2, 3). A three-step regimen including hu3F8-C825, a dextran-based clearing agent, and p-aminobenzyl-DOTA radiolabeled with 177Lu (as 177Lu-DOTA-Bn; t1/2 = 6.71 days (d)) was optimized in immunocompromised mice carrying subcutaneous (s.c.) human GD2(+) neuroblastoma (NB) xenografts. Absorbed doses for tumor and normal tissues were ∼85 cGy/MBq and ≤3.7 cGy/MBq, respectively, with therapeutic indicies (TI) of 142 for blood and 23 for kidney. A therapy study (n = 5 per group; tumor volume: 240 ± 160 mm3) with three successive PRIT cycles (total 177Lu: ∼33 MBq; tumor dose ∼3400 cGy), revealed complete tumor response in 5/5 animals, with no recurrence up to 28 d post-treatment. Tumor ablation was confirmed histologically in 4/5 mice, and normal organs showed minimal overall toxicities. All non-treated mice required sacrifice within 12 d (>1.0 cm3 tumor volume). We conclude that this novel anti-GD2 PRIT approach has sufficient TI to successfully ablate s.c. GD2(+)–NB in mice while sparing kidney and bone marrow. PMID:24944121

  19. Determination of the structure factor of simple liquid metals from the pseudopotential theory and optimized random-phase approximation: Application to Al and Ga

    NASA Astrophysics Data System (ADS)

    Bretonnet, J. L.; Regnaut, C.

    1985-04-01

    We present the results of calculations of the static structure factor S(q) of liquid Al and Ga at the melting point. These calculations were motivated because many simple liquid metals exhibit structure anomalies taking the form of a shoulder on the main peak or even an asymmetry in the peak itself, while other liquid metals are correctly predicted by the standard models of liquid structure. Al and Ga have similar valence, electronic density, and size of their ionic radius; therefore, their pair potentials are somewhat similar. Despite this, their structure factors display most of the differences that can be observed among the variety of liquid metals. Starting from the Shaw optimized model potential [Phys. Rev. 174, 769 (1968)], a pair potential is constructed. A comparative examination of the electron-gas response function of Vashishta and Singwi [Phys. Rev. B 6, 875 (1972)] and of Ichimaru and Utsumi [Phys. Rev. B 24, 7385 (1981)] is carried out. Different depletion hole distributions are also used and full nonlocality is taken into account through effective masses. So S(q) is calculated by means of the optimized random-phase approximation. Particular attention is also devoted to the low-q region. By comparison with Monte Carlo computation, we show the limitation of various thermodynamic perturbation methods, such as the random-phase approximation or the soft-sphere model. The study of S(q) provides a stringent test of the model potential, where the electron-ion pseudopotential and the local-field correction are of prime importance, but where effective masses and depletion hole distribution may also have a role to play.

  20. Inertial-confinement-fusion targets

    SciTech Connect

    Hendricks, C.D.

    1981-11-16

    Inertial confinement fusion (ICF) targets are made as simple flat discs, as hollow shells or as complicated multilayer structures. Many techniques have been devised for producing the targets. Glass and metal shells are made by using drop and bubble techniques. Solid hydrogen shells are also produced by adapting old methods to the solution of modern problems. Some of these techniques, problems and solutions are discussed. In addition, the applications of many of the techniques to fabrication of ICF targets is presented.

  1. Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis.

    PubMed

    Nechay, Michael R; Gallup, Nathan M; Morgenstern, Amanda; Smith, Quentin A; Eberhart, Mark E; Alexandrova, Anastassia N

    2016-07-01

    Histone deacetylases (HDACs) are responsible for the removal of acetyl groups from histones, resulting in gene silencing. Overexpression of HDACs is associated with cancer, and their inhibitors are of particular interest as chemotherapeutics. However, HDACs remain a target of mechanistic debate. HDAC class 8 is the most studied HDAC, and of particular importance due to its human oncological relevance. HDAC8 has traditionally been considered to be a Zn-dependent enzyme. However, recent experimental assays have challenged this assumption and shown that HDAC8 is catalytically active with a variety of different metals, and that it may be a Fe-dependent enzyme in vivo. We studied two opposing mechanisms utilizing a series of divalent metal ions in physiological abundance (Zn(2+), Fe(2+), Co(2+), Mn(2+), Ni(2+), and Mg(2+)). Extensive sampling of the entire protein with different bound metals was done with the mixed quantum-classical QM/DMD method. Density functional theory (DFT) on an unusually large cluster model was used to describe the active site and reaction mechanism. We have found that the reaction profile of HDAC8 is similar among all metals tested, and follows one of the previously published mechanisms, but the rate-determining step is different from the one previously claimed. We further provide a scheme for estimating the metal binding affinities to the protein. We use the quantum theory of atoms in molecules (QTAIM) to understand the different binding affinities for each metal in HDAC8 as well as the ability of each metal to bind and properly orient the substrate for deacetylation. The combination of this data with the catalytic rate constants is required to reproduce the experimentally observed trend in metal-depending performance. We predict Co(2+) and Zn(2+) to be the most active metals in HDAC8, followed by Fe(2+), and Mn(2+) and Mg(2+) to be the least active. PMID:26996235

  2. Sputter target

    DOEpatents

    Gates, Willard G.; Hale, Gerald J.

    1980-01-01

    The disclosure relates to an improved sputter target for use in the deposition of hard coatings. An exemplary target is given wherein titanium diboride is brazed to a tantalum backing plate using a gold-palladium-nickel braze alloy.

  3. Activation of X-H and X-D bonds (X = O, N, C) by alkaline-earth metal monoxide cations: experiment and theory.

    PubMed

    Bozović, Andrea; Bohme, Diethard K

    2009-07-28

    Experimental investigations are reported for reactions of MO (+) (M = Ca, Sr, and Ba) with elemental hydrides water, ammonia and methane proceeding in the gas phase at 295 +/- 3 K in helium buffer gas at a pressure of 0.35 +/- 0.01 Torr. Measurements were taken with an inductively-coupled plasma/selected-ion flow tube (ICP/SIFT) tandem mass spectrometer and a novel electrospray ion source/ion selection quadrupole/selected-ion flow tube/triple quadrupole (ESI/qQ/SIFT/QqQ) mass spectrometer. All three alkaline-earth metal oxide ions exclusively abstract a H-atom from the three hydrides with rate coefficients > 1 x 10(-11) cm(3) molecule(-1) s(-1). Formation of metal hydroxide ion was followed by sequential addition of water or ammonia, but not methane. Density functional calculations have provided potential energy surfaces for the X-H bond activations leading to H-atom abstraction as well as those for O-atom transfer and H(2)O elimination (with ammonia and methane). A comparison of experimental and theoretical isotope effects points toward a mechanism involving the direct atom transfer from XH and XD to O in MO (+)via a three-centered transition structure. PMID:19588017

  4. Theory of oxidation/reduction-induced valence transformations of metal ion dopants in oxide crystals mediated by oxide-vacancy diffusion: II. Kinetic analysis

    NASA Astrophysics Data System (ADS)

    Sinder, M.; Burshtein, Z.; Pelleg, J.

    2014-04-01

    We consider theoretically valence transformations of doping metal ions in oxide crystals induced by oxidation and reduction obtained by changes in the ambient oxygen partial pressure. Three types of oxygen vacancies are assumed to mediate transformations: neutral, singly ionized, and doubly ionized. In the companion part I paper we provide thermodynamic analyses yielding concentration relations among the oxygen vacancy, metal ions, holes and electrons, as functions of the ambient oxygen pressure. In the present companion part II paper we provide time dependent concentration profiles of the various species and reaction rate profiles. The diffusion exhibits a complex behavior; under some conditions, it may be described by a constant diffusivity, and is symmetric with respect to oxidation and reduction. However, under a wide range of conditions, the ionic state changes are highly asymmetric with respect to oxidation and reduction. For example, in the case of a neutral vacancy, a very narrow reaction front may establish during reduction. In the inverse (oxidation) process, however, the different species' profiles are quite smooth.

  5. Electronic localization and bad-metallicity in pure and electron-doped troilite: A local-density-approximation plus dynamical-mean-field-theory study of FeS for lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Craco, L.; Faria, J. L. B.

    2016-02-01

    Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-field-theory, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles band structure calculations for a consistent understanding of intrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation of iron monosulfides electrode materials for lithium-ion batteries.

  6. Unifying Theory of Low-Energy Nuclear Reaction and Transmutation Processes in Deuterated/hydrogenated Metals, Acoustic Cavitation, Glow Discharge, and Deuteron Beam Experiments

    NASA Astrophysics Data System (ADS)

    Kim, Yeong E.; Zubarev, Alexander L.

    The most basic theoretical challenge for understanding low-energy nuclear reaction (LENR) and transmutation reaction (LETR) in condensed matters is to find mechanisms by which the large Coulomb barrier between fusing nuclei can be overcome. A unifying theory of LENR and LETR has been developed to provide possible mechanisms for the LENR and LETR processes in matters based on high-density nano-scale and micro-scale quantum plasmas. It is shown that recently developed theoretical models based on Bose-Einstein Fusion (BEF) mechanism and Quantum Plasma Nuclear Fusion (QPNF) mechanism are applicable to the results of many different types of LENR and LETR experiments.

  7. Mass Producing Targets for Nuclear Fusion

    NASA Technical Reports Server (NTRS)

    Wang, T. G.; Elleman, D. D.; Kendall, J. M.

    1983-01-01

    Metal-encapsulating technique advances prospects of controlling nuclear fusion. Prefilled fusion targets form at nozzle as molten metal such as tin flows through outer channel and pressurized deuterium/tritium gas flows through inner channel. Molten metal completely encloses gas charge as it drops off nozzle.

  8. Target-directed catalytic metallodrugs

    PubMed Central

    Joyner, J.C.; Cowan, J.A.

    2013-01-01

    Most drugs function by binding reversibly to specific biological targets, and therapeutic effects generally require saturation of these targets. One means of decreasing required drug concentrations is incorporation of reactive metal centers that elicit irreversible modification of targets. A common approach has been the design of artificial proteases/nucleases containing metal centers capable of hydrolyzing targeted proteins or nucleic acids. However, these hydrolytic catalysts typically provide relatively low rate constants for target inactivation. Recently, various catalysts were synthesized that use oxidative mechanisms to selectively cleave/inactivate therapeutic targets, including HIV RRE RNA or angiotensin converting enzyme (ACE). These oxidative mechanisms, which typically involve reactive oxygen species (ROS), provide access to comparatively high rate constants for target inactivation. Target-binding affinity, co-reactant selectivity, reduction potential, coordination unsaturation, ROS products (metal-associated vs metal-dissociated; hydroxyl vs superoxide), and multiple-turnover redox chemistry were studied for each catalyst, and these parameters were related to the efficiency, selectivity, and mechanism(s) of inactivation/cleavage of the corresponding target for each catalyst. Important factors for future oxidative catalyst development are 1) positioning of catalyst reduction potential and redox reactivity to match the physiological environment of use, 2) maintenance of catalyst stability by use of chelates with either high denticity or other means of stabilization, such as the square planar geometric stabilization of Ni- and Cu-ATCUN complexes, 3) optimal rate of inactivation of targets relative to the rate of generation of diffusible ROS, 4) targeting and linker domains that afford better control of catalyst orientation, and 5) general bio-availability and drug delivery requirements. PMID:23828584

  9. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    PubMed

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals. PMID:27004859

  10. A Metal and Base-Free Chemoselective Primary Amination of Boronic Acids Using Cyanamidyl/Arylcyanamidyl Radical as Aminating Species: Synthesis and Mechanistic Studies by Density Functional Theory.

    PubMed

    Chatterjee, Nachiketa; Arfeen, Minhajul; Bharatam, Prasad V; Goswami, Avijit

    2016-06-17

    An efficient, metal and base-free, chemoselective synthesis of aryl-, heteroaryl-, and alkyl primary amines from the corresponding boronic acids has been achieved at ambient temperature mediated by [bis(trifluoroacetoxy)iodo]benzene (PIFA) and N-bromosuccinimide (NBS) using cyanamidyl/arylcyanamidyl radicals as the aminating species. The primary amine compounds were initially obtained as their corresponding ammonium trifluoroacetate salts which, on treatment with aq NaOH, provide the free amines. Finally, the primary amines were isolated through column chromatography over silica-gel using hexane-EtOAc solvent system as the eluent. The reactions are sufficiently fast, completing within 1 h. Quantum chemical calculations in combination with experimental observations validate that the ipso amination of substituted boronic acids involves the formation of cyanamidyl/arylcyanamidyl radical, followed by regiospecific interaction of its nitrile-N center with boron atom of the boronic acids, leading to chemoselective primary amination. PMID:27182931

  11. Theory of Josephson effect in Sr 2RuO 4/diffusive normal metal/Sr 2RuO 4 junctions

    NASA Astrophysics Data System (ADS)

    Sawa, Y.; Yokoyama, T.; Tanaka, Y.; Golubov, A. A.

    2007-10-01

    We derive a generalized Nazarov's boundary condition for diffusive normal metal (DN)/chiral p-wave superconductor (CP) interface including the macroscopic phase of the superconductor. The Josephson effect is studied in CP/DN/CP junctions solving the Usadel equations under the above boundary condition. We find that, enhancement of a critical current at low temperature is small compared with that in px-wave /DN/px-wave junctions. As a result, temperature dependence of the critical current in these junctions is similar to that in conventional junctions. The result is consistent with the experiment in Sr2RuO4-Sr3RuO7 eutectic junctions. Similar feature is also found in current-phase relation.

  12. Nuclear target development

    SciTech Connect

    Greene, J.P.; Thomas, G.E.

    1995-08-01

    The Physics Division operates a target development laboratory that produces thin foil targets needed for experiments performed at the ATLAS and Dynamitron accelerators. Targets are not only produced for the Physics Division but also for other divisions and occasionally for other laboratories and universities. In the past year, numerous targets were fabricated by vacuum evaporation either as self-supporting foils or on various substrates. Targets produced included Ag, Au, {sup 10,11}B, {sup 138}Ba, Be, {sup 12}C, {sup 40}Ca, {sup 116}Cd, {sup 155,160}Gd, {sup 76}Ge, In, LID, {sup 6}LiH, Melamine, Mg, {sup 142,150}Nd, {sup 58}Ni, {sup 206,208}Pb, {sup 194}Pt, {sup 28}Si, {sup 144,148}Sm, {sup 120,122,124}Sn, Ta, {sup 130}Te, ThF{sub 4}, {sup 46,50}Ti, TiH, U, UF{sub 4}, {sup 182}W and {sup 170}Yb. Polypropylene and aluminized polypropylene, along with metallized Mylar were produced for experiments at ATLAS. A number of targets of {sup 11}B of various thickness were made for the DEP 2-MeV Van de Graff accelerator. An increased output of foils fabricated using our small rolling mill included targets of Au, C, {sup 50}Cr, Cu, {sup 155,160}Gd, Mg, {sup 58}Ni, {sup 208}Pb, {sup 105,110}Pd. Sc, Ti, and {sup 64,66}Zn.

  13. String Theory and Gauge Theories

    SciTech Connect

    Maldacena, Juan

    2009-02-20

    We will see how gauge theories, in the limit that the number of colors is large, give string theories. We will discuss some examples of particular gauge theories where the corresponding string theory is known precisely, starting with the case of the maximally supersymmetric theory in four dimensions which corresponds to ten dimensional string theory. We will discuss recent developments in this area.

  14. Target capture and target ghosts

    NASA Astrophysics Data System (ADS)

    Auerbach, Steven P.

    1996-05-01

    Optimal detection methods for small targets rely on whitened matched filters, which convolve the measured data with the signal model, and whiten the result with the noise covariance. In real-world implementations of such filters, the noise covariance must be estimated from the data, and the resulting covariance estimate may be corrupted by presence of the target. The resulting loss in SNR is called 'target capture'. Target capture is often thought to be a problem only for bright targets. This presentation shows that target capture also arises for dim targets, leading to an SNR loss which is independent of target strength and depends on the averaging method used to estimate the noise covariance. This loss is due to a 'coherent beat' between the true noise and that portion of the estimated noise covariance due to the target. This beat leads to 'ghost targets', which diminish the target SNR by producing a negative target ghost at the target's position. A quantitative estimate of this effect will be given, and shown to agree with numerical results. The effect of averaging on SNR is also discussed for data scenes with synthetic injected targets, in cases where the noise covariance is estimated using 'no target' data. For these cases, it is shown that the so-called 'optimal' filter, which uses the true noise covariance, is actually worse than a 'sub-optimal' filter which estimates the noise from scene. This apparent contradiction is resolved by showing that the optimal filter is best if the same filter is used for many scenes, but is outperformed by a filter adapted to a specific scene.

  15. Spin-rotational-invariant theory of transition-metal magnetism at finite temperatures: Systematic study of a single-site model

    NASA Astrophysics Data System (ADS)

    Pastor, G. M.; Dorantes-Dávila, J.

    2016-06-01

    A spin-rotational-invariant approach to the spin-fluctuation theory of itinerant-electron magnetism is proposed and evaluated in the framework of a d -band model Hamiltonian including intra-atomic exchange interactions J and the coupling to a local magnetic field B . Using a vector-field Hubbard-Stratonovich transformation, we obtain a static approximation to the density matrix operator from which the equilibrium properties are directly derived. The method is applied to a single-site model taking Fe as a representative example. Exact and approximate analytical results are given for the local magnetic moments, their longitudinal and transversal components, the field-induced magnetizations, entropy, and heat capacity. Goals and limitations of various approximations are discussed as a function of J ,B , and temperature. The quantum-mechanical origin of some important drawbacks found in previous vector-field static approaches is identified. The significant improvements achieved with the static density operator are demonstrated.

  16. The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations.

    SciTech Connect

    Judith C. Yang; Ralph G. Nuzzo, Duane Johnson, Anatoly Frenkel

    2008-07-01

    The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts—the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.

  17. Economic geology: Ore metals beneath volcanoes

    NASA Astrophysics Data System (ADS)

    Nadeau, Olivier

    2015-03-01

    Metals often accumulate in the crust beneath volcanoes. Laboratory experiments and observations reveal important roles for magmatic vapours and brines in transporting and concentrating the metals into deposits worth targeting for extraction.

  18. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Study of Thermodynamics of Liquid Noble-Metals Alloys Through a Pseudopotential Theory

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    2010-09-01

    The Gibbs-Bogoliubov (GB) inequality is applied to investigate the thermodynamic properties of some equiatomic noble metal alloys in liquid phase such as Au-Cu, Ag-Cu, and Ag-Au using well recognized pseudopotential formalism. For description of the structure, well known Percus-Yevick (PY) hard sphere model is used as a reference system. By applying a variation method the best hard core diameters have been found which correspond to minimum free energy. With this procedure the thermodynamic properties such as entropy and heat of mixing have been computed. The influence of local field correction function viz; Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) is also investigated. The computed results of the excess entropy compares favourably in the case of liquid alloys while the agreement with experiment is poor in the case of heats of mixing. This may be due to the sensitivity of the heats of mixing with the potential parameters and the dielectric function.

  19. Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

    SciTech Connect

    Nazarian, Dalar; Ganesh, P.; Sholl, David S.

    2015-09-30

    We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

  20. Time-dependent density-matrix functional theory for trion excitations: Application to monolayer MoS2 and other transition-metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Ramirez-Torres, Alfredo; Turkowski, Volodymyr; Rahman, Talat S.

    2014-08-01

    To examine optically excited bound states, excitons and trions, in monolayer MoS2,MoSe2, and WSe2, we have formulated and applied a generalized time-dependent density-matrix functional theory approach. Three different types of exchange-correlation (XC) kernels were used and their validity was evaluated through comparison with available experimental data. For excitons, we find that the local kernels, from the local density approximation and its gradient-corrected form, lead to much smaller binding energy than that extracted from experimental data, while those based on long-range (LR) interactions fare much better. The same is the case for the trion binding energy once screening effects are taken into account. Our results suggest that for both excitons and trions, the LR form of the XC kernel is necessary to describe bound states. These results confirm information from experimental data on single-layer dichalcogenides that their exciton and trion binding energies are of the order of hundreds (excitons) and tens (trions) of milli-electron volts, a result that may suggest technological application of these materials at room temperature. The proposed methodology can be straightforwardly extended to bound states with a larger number of electrons and holes than considered here.

  1. Water-soluble polymers for recovery of metal ions from aqueous streams

    DOEpatents

    Smith, Barbara F.; Robison, Thomas W.

    1998-01-01

    A process of selectively separating a target metal contained in an aqueous solution by contacting the aqueous solution containing a target metal with an aqueous solution including a water-soluble polymer capable of binding with the target metal for sufficient time whereby a water-soluble polymer-target metal complex is formed, and, separating the solution including the water-soluble polymer-target metal complex from the solution is disclosed.

  2. Metallic coating of microspheres

    SciTech Connect

    Meyer, S.F.

    1980-08-15

    Extremely smooth, uniform metal coatings of micrometer thicknesses on microscopic glass spheres (microspheres) are often needed as targets for inertial confinement fusion (ICF) experiments. The first part of this paper reviews those methods used successfully to provide metal coated microspheres for ICF targets, including magnetron sputtering, electro- and electroless plating, and chemical vapor pyrolysis. The second part of this paper discusses some of the critical aspects of magnetron sputter coating of microspheres, including substrate requirements, the sticking of microspheres during coating (preventing a uniform coating), and the difficulties in growing the desired dense, smooth, uniform microstructure on continuously moving spherical substrates.

  3. Separations chemistry of toxic metals

    SciTech Connect

    Smith, P.; Barr, M.; Barrans, R.

    1996-04-01

    Sequestering and removing toxic metal ions from their surroundings is an increasingly active area of research and is gaining importance in light of current environmental contamination problems both within the DOE complex and externally. One method of separating metal ions is to complex them to a molecule (a ligand or chelator) which exhibits specific binding affinity for a toxic metal, even in the presence of other more benign metals. This approach makes use of the sometimes subtle differences between toxic and non-toxic metals resulting from variations in size, charge and shape. For example, toxic metals such as chromium, arsenic, and technetium exist in the environment as oxyanions, negatively charged species with a characteristic tetrahedral shape. Other toxic metals such as actinides and heavy metals are positively charged spheres with specific affinities for particular donor atoms such as oxygen (for actinides) and nitrogen (for heavy metals). In most cases the toxic metals are found in the presence of much larger quantities of less toxic metals such as sodium, calcium and iron. The selectivity of the chelators is critical to the goal of removing the toxic metals from their less toxic counterparts. The approach was to build a ligand framework that complements the unique characteristics of the toxic metal (size, charge and shape) while minimizing interactions with non-toxic metals. The authors have designed ligands exhibiting specificity for the target metals; they have synthesized, characterized and tested these ligands; and they have shown that they exhibit the proposed selectivity and cooperative binding effects.

  4. Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

    DOE PAGESBeta

    Nazarian, Dalar; Ganesh, P.; Sholl, David S.

    2015-09-30

    We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionalsmore » for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.« less

  5. Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

    SciTech Connect

    Sorkin, Anastassia; Iron, Mark A.; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The ground and lower excited states of Fe2, Fe2 -, and FeO+ were studied using a number of density functional theory (DFT) methods. Specific attention was paid to the relative state energies, the internuclear distances (re), and the harmonic vibrational frequencies (öe). A number of factors influencing the calculated values of these properties were examined. These include basis sets, the nature of the density functional chosen, the percentage of Hartree- Fock exchange in the density functional, and constraints on orbital symmetry. A number of different types of generalized gradient approximation (GGA) density functionals (straight GGA, hybrid GGA, meta-GGA, and hybrid meta-GGA) were examined, and it was found that the best results were obtained with hybrid GGA or hybrid meta-GGA functionals that contain nonzero fractions of HF exchange; specifically, the best overall results were obtained with B3LYP, M05, and M06, closely followed by B1LYP. One significant observation was the effect of enforcing symmetry on the orbitals. When a degenerate orbital (ð or ä) is partially occupied in the 4¼ excited state of FeO+, reducing the enforced symmetry (from C6v to C4v to C2v) results in a lower energy since these degenerate orbitals are split in the lower symmetries. The results obtained were compared to higher level ab initio results from the literature and to recent PBE+U plane wave results by Kulik et al. (Phys. Rev. Lett. 2006, 97, 103001). It was found that some of the improvements that were afforded by the semiempirical +U correction can also be accomplished by improving the form of the DFT functional and, in one case, by not enforcing high symmetry on the orbitals.

  6. Targets for the production of radioisotopes and method of assembly

    DOEpatents

    Quinby, Thomas C.

    1976-01-01

    A target for preparation of radioisotopes by nuclear bombardment, and a method for its assembly are provided. A metallic sample to be bombarded is enclosed within a metallic support structure and the resulting target subjected to heat and pressure to effect diffusion bonds therebetween. The bonded target is capable of withstanding prolonged exposure to nuclear bombardment without thermal damage to the sample.

  7. Search for two categories of target produces fewer fixations to target-color items.

    PubMed

    Menneer, Tamaryn; Stroud, Michael J; Cave, Kyle R; Li, Xingshan; Godwin, Hayward J; Liversedge, Simon P; Donnelly, Nick

    2012-12-01

    Searching simultaneously for metal threats (guns and knives) and improvised explosive devices (IEDs) in X-ray images is less effective than 2 independent single-target searches, 1 for metal threats and 1 for IEDs. The goals of this study were to (a) replicate this dual-target cost for categorical targets and to determine whether the cost remains when X-ray images overlap, (b) determine the role of attentional guidance in this dual-target cost by measuring eye movements, and (c) determine the effect of practice on guidance. Untrained participants conducted 5,376 trials of visual search of X-ray images, each specializing in single-target search for metal threats, single-target search for IEDs, or dual-target search for both. In dual-target search, only 1 target (metal threat or IED) at most appeared on any 1 trial. Eye movements, response time, and accuracy were compared across single-target and dual-target searches. Results showed a dual-target cost in response time, accuracy, and guidance, with fewer fixations to target-color objects and disproportionately more to non-target-color objects, compared with single-target search. Such reduction in guidance explains why targets are missed in dual-target search, which was particularly noticeable when objects overlapped. After extensive practice, accuracy, response time, and guidance remained better in single-target search than in dual-target search. The results indicate that, when 2 different target representations are required for search, both representations cannot be maintained as accurately as in separate single-target searches. They suggest that baggage X-ray security screeners should specialize in one type of threat, or be trained to conduct 2 independent searches, 1 for each threat item. PMID:23294283

  8. Anticancer Activity of Metal Complexes: Involvement of Redox Processes

    PubMed Central

    Jungwirth, Ute; Kowol, Christian R.; Keppler, Bernhard K.; Hartinger, Christian G.; Berger, Walter; Heffeter, Petra

    2012-01-01

    Cells require tight regulation of the intracellular redox balance and consequently of reactive oxygen species for proper redox signaling and maintenance of metal (e.g., of iron and copper) homeostasis. In several diseases, including cancer, this balance is disturbed. Therefore, anticancer drugs targeting the redox systems, for example, glutathione and thioredoxin, have entered focus of interest. Anticancer metal complexes (platinum, gold, arsenic, ruthenium, rhodium, copper, vanadium, cobalt, manganese, gadolinium, and molybdenum) have been shown to strongly interact with or even disturb cellular redox homeostasis. In this context, especially the hypothesis of “activation by reduction” as well as the “hard and soft acids and bases” theory with respect to coordination of metal ions to cellular ligands represent important concepts to understand the molecular modes of action of anticancer metal drugs. The aim of this review is to highlight specific interactions of metal-based anticancer drugs with the cellular redox homeostasis and to explain this behavior by considering chemical properties of the respective anticancer metal complexes currently either in (pre)clinical development or in daily clinical routine in oncology. PMID:21275772

  9. Metal aminoboranes

    DOEpatents

    Burrell, Anthony K.; Davis, Benjamin J.; Thorn, David L.; Gordon, John C.; Baker, R. Thomas; Semelsberger, Troy Allen; Tumas, William; Diyabalanage, Himashinie Vichalya Kaviraj; Shrestha, Roshan P.

    2010-05-11

    Metal aminoboranes of the formula M(NH.sub.2BH.sub.3).sub.n have been synthesized. Metal aminoboranes are hydrogen storage materials. Metal aminoboranes are also precursors for synthesizing other metal aminoboranes. Metal aminoboranes can be dehydrogenated to form hydrogen and a reaction product. The reaction product can react with hydrogen to form a hydrogen storage material. Metal aminoboranes can be included in a kit.

  10. Targets and processes for fabricating same

    SciTech Connect

    Cowan, Thomas; Malekos, Steven; Korgan, Grant; Adams, Jesse; Sentoku, Yasuhiko; Le Galloudec, Nathalie; Fuchs, Julien

    2012-07-24

    In particular embodiments, the present disclosure provides targets including a metal layer and defining a hollow inner surface. The hollow inner surface has an internal apex. The distance between at least two opposing points of the internal apex is less than about 15 .mu.m. In particular examples, the distance is less than about 1 .mu.m. Particular implementations of the targets are free standing. The targets have a number of disclosed shaped, including cones, pyramids, hemispheres, and capped structures. The present disclosure also provides arrays of such targets. Also provided are methods of forming targets, such as the disclosed targets, using lithographic techniques, such as photolithographic techniques. In particular examples, a target mold is formed from a silicon wafer and then one or more sides of the mold are coated with a target material, such as one or more metals.

  11. Targets and processes for fabricating same

    SciTech Connect

    Cowna, Thomas; Malekos, Steven; Korgan, Grant; Adams, Jesse; Sentoku, Yasuhiko; LeGalloudec, Nathalie

    2014-06-10

    In particular embodiments, the present disclosure provides targets including a metal layer and defining a hollow inner surface. The hollow inner surface has an internal apex. The distance between at least two opposing points of the internal apex is less than about 15 .mu.m. In particular examples, the distance is less than about 1 .mu.m. Particular implementations of the targets are free standing. The targets have a number of disclosed shaped, including cones, pyramids, hemispheres, and capped structures. The present disclosure also provides arrays of such targets. Also provided are methods of forming targets, such as the disclosed targets, using lithographic techniques, such as photolithographic techniques. In particular examples, a target mold is formed from a silicon wafer and then one or more sides of the mold are coated with a target material, such as one or more metals.

  12. Targets and processes for fabricating same

    DOEpatents

    Adams, Jesse D; Malekos, Steven; Le Galloudec, Nathalie; Korgan, Grant; Cowan, Thomas; Sentoku, Yasuhiko

    2016-05-17

    In particular embodiments, the present disclosure provides targets including a metal layer and defining a hollow inner surface. The hollow inner surface has an internal apex. The distance between at least two opposing points of the internal apex is less than about 15 .mu.m. In particular examples, the distance is less than about 1 .mu.m. Particular implementations of the targets are free standing. The targets have a number of disclosed shaped, including cones, pyramids, hemispheres, and capped structures. The present disclosure also provides arrays of such targets. Also provided are methods of forming targets, such as the disclosed targets, using lithographic techniques, such as photolithographic techniques. In particular examples, a target mold is formed from a silicon wafer and then one or more sides of the mold are coated with a target material, such as one or more metals.

  13. Double circular erosion patterns on dielectric target in magnetron sputtering.

    PubMed

    Suzaki, Yoshifumi; Miyagawa, Hayato; Ejima, Seiki

    2009-10-01

    In rf magnetron sputtering, a circular erosion pattern forms on the surface of a circular metal conductor target with permanent magnets on its back. In this case, the theory behind the erosion pattern has been established. However, in the case of a dielectric target, a double circular erosion pattern is formed. So far, this pattern has been phenomenologically recognized by experimenters; however, it has not yet been investigated. In this study, we performed a magnetron sputtering experiment with a SiO2 dielectric target, and confirmed the formation of a double circular erosion pattern. The dimensions of the double circular erosion pattern varied depending on the insulation resistance or the thickness of the SiO2 target. Furthermore, we found that the dimensions of a double circular erosion pattern changed by making a gap between the SiO2 target and guard ring. Based on the experimental results, we have proposed a qualitative model to explain the formation mechanism of double circular erosion patterns. PMID:19895082

  14. What Is Theory?

    ERIC Educational Resources Information Center

    Stewart, Jim; Harte, Victoria; Sambrook, Sally

    2011-01-01

    Purpose: The aim of the paper is to examine the meaning and value of the notion of theory as a basis for other papers in the special issue which examine facets of theorising HRD. Design/methodology/approach: A small scale and targeted literature review was conducted which focused on writings in the philosophy and sociology of science in order to…

  15. Preparing Zr65Al7.5Ni10Cu17.5 bulk metallic glasses based on point-line-face-body theory.

    PubMed

    Chang, Zexin; Wang, Wenxian; Ge, Yaqiong

    2016-05-10

    Zr65Al7.5Ni10Cu17.5 bulk metallic glasses (BMGs) were prepared based on point-line-face-body (PLFB) theory with the pre-laid powder method from laser processing. The thickness of the prepared bulk amorphous alloy was about 1.6 mm. The microstructure evolution, phase composition, chemical component distribution, and corrosion behavior of the bulk amorphous alloy were investigated. The results showed that the amorphization ratio increased with the increase of the thickness of Zr65Al7.5Ni10Cu17.5 BMGs; furthermore, the volume fraction of the amorphous phase in the bottom layer (first layer), the middle layer (fourth layer), and the surface layer (seventh layer) was approximately 52%, 66%, and 74%, respectively. Due to different thermal cycles during the PLFB-forming process, the amorphous and crystallization coexisted in the deposited layers. For the corrosion property, the experiments of potentiodynamic polarization plots, Nyquist plots, and the equivalent circuits were performed in 3.5 wt. % sodium chloride solution. The seventh layer exhibits better corrosion-resistance performance than the other layers, which can be attributed to a higher amorphization ratio in the surface layer. PMID:27168294

  16. GROUND WATER SAMPLING FOR METALS

    EPA Science Inventory

    The collection of groundwater samples for metals, including metalloids such as arsenic and selenium, is primarily complicated by the fact that many of the target metal contaminants are also part of the immobile geologic matrix through which groundwater flows. istorically, filtrat...

  17. Different effects of electronic excitation on metals and semiconductors

    NASA Astrophysics Data System (ADS)

    Yan, Gai-Qin; Cheng, Xin-Lu; Zhang, Hong; Zhu, Zhi-Yang; Ren, Da-Hua

    2016-06-01

    We study the electronic excitation effect upon ultrafast and intense laser irradiation on the stability of target materials, using density functional perturbation theory. The target materials include metals (Li, Na, Mg, Al, K, W, Au), Bi as a semimetal, and Si as a semiconductor. We found that the electronic excitation had different effects on the two distinct materials. For metals, the electronic pressure induces an increase in the shear modulus and presents a negative effect on the phonon entropy, which increases the lattice vibration frequency and melting temperature, leading to a higher stability for the close-packed structure (Al, Au, Mg). Conversely, the electronic pressure induces a decreasing trend in all these quantities, leading to a lower degree of stability and even a structural destabilization in the case of bcc-structured metals (W, Na, K, and Li). For semimetals and semiconductors, the internal pressure induces a completely opposite behavior with respect to close-packed structure metals. This can lead to structural destabilization for semimetals and even collapse for semiconductors. Finally, a shift of the Raman and infrared active modes is revealed for semimetals and semiconductors.

  18. Liquid metal enabled pump

    PubMed Central

    Tang, Shi-Yang; Khoshmanesh, Khashayar; Sivan, Vijay; Petersen, Phred; O’Mullane, Anthony P.; Abbott, Derek; Mitchell, Arnan; Kalantar-zadeh, Kourosh

    2014-01-01

    Small-scale pumps will be the heartbeat of many future micro/nanoscale platforms. However, the integration of small-scale pumps is presently hampered by limited flow rate with respect to the input power, and their rather complicated fabrication processes. These issues arise as many conventional pumping effects require intricate moving elements. Here, we demonstrate a system that we call the liquid metal enabled pump, for driving a range of liquids without mechanical moving parts, upon the application of modest electric field. This pump incorporates a droplet of liquid metal, which induces liquid flow at high flow rates, yet with exceptionally low power consumption by electrowetting/deelectrowetting at the metal surface. We present theory explaining this pumping mechanism and show that the operation is fundamentally different from other existing pumps. The presented liquid metal enabled pump is both efficient and simple, and thus has the potential to fundamentally advance the field of microfluidics. PMID:24550485

  19. Triple Point Topological Metals

    NASA Astrophysics Data System (ADS)

    Zhu, Ziming; Winkler, Georg W.; Wu, QuanSheng; Li, Ju; Soluyanov, Alexey A.

    2016-07-01

    Topologically protected fermionic quasiparticles appear in metals, where band degeneracies occur at the Fermi level, dictated by the band structure topology. While in some metals these quasiparticles are direct analogues of elementary fermionic particles of the relativistic quantum field theory, other metals can have symmetries that give rise to quasiparticles, fundamentally different from those known in high-energy physics. Here, we report on a new type of topological quasiparticles—triple point fermions—realized in metals with symmorphic crystal structure, which host crossings of three bands in the vicinity of the Fermi level protected by point group symmetries. We find two topologically different types of triple point fermions, both distinct from any other topological quasiparticles reported to date. We provide examples of existing materials that host triple point fermions of both types and discuss a variety of physical phenomena associated with these quasiparticles, such as the occurrence of topological surface Fermi arcs, transport anomalies, and topological Lifshitz transitions.

  20. Mitochondria-targeting particles

    PubMed Central

    Wongrakpanich, Amaraporn; Geary, Sean M; Joiner, Mei-ling A; Anderson, Mark E; Salem, Aliasger K

    2015-01-01

    Mitochondria are a promising therapeutic target for the detection, prevention and treatment of various human diseases such as cancer, neurodegenerative diseases, ischemia-reperfusion injury, diabetes and obesity. To reach mitochondria, therapeutic molecules need to not only gain access to specific organs, but also to overcome multiple barriers such as the cell membrane and the outer and inner mitochondrial membranes. Cellular and mitochondrial barriers can be potentially overcome through the design of mitochondriotropic particulate carriers capable of transporting drug molecules selectively to mitochondria. These particulate carriers or vectors can be made from lipids (liposomes), biodegradable polymers, or metals, protecting the drug cargo from rapid elimination and degradation in vivo. Many formulations can be tailored to target mitochondria by the incorporation of mitochondriotropic agents onto the surface and can be manufactured to desired sizes and molecular charge. Here, we summarize recently reported strategies for delivering therapeutic molecules to mitochondria using various particle-based formulations. PMID:25490424