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Sample records for calculations cu-ni ag-pd

  1. Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys

    DEFF Research Database (Denmark)

    Abrikosov, I. A.; Skriver, Hans Lomholt

    1993-01-01

    We present an efficient technique for calculating surface properties of random alloys based on the coherent-potential approximation within a tight-binding linear-muffin-tin-orbitals basis. The technique has been applied in the calculation of bulk thermodynamic properties as well as (001) surface...

  2. Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn).

    Science.gov (United States)

    Gökce, Halil; Bahçeli, Semiha

    2013-12-01

    In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data. Copyright © 2013 Elsevier B.V. All rights reserved.

  3. Theoretical and experimental study on formation and adsorption of enolic species on Ag-Pd/Al2O3 catalyst.

    Science.gov (United States)

    Gao, Hongwei; He, Hong; Feng, Qingcai; Wang, Jin

    2005-10-01

    The formation and adsorption of enolic species on a palladium promoted Ag/Al2O3 catalyst (denoted Ag-Pd/Al2O3) during the selective catalytic reduction (SCR) of NOx by C3H6 has been studied by means of DRIFTS and density functional calculations. The structure of the enolic species adsorbed on Ag-Pd/Al2O3 catalyst has been established based on the in situ DRIFTS spectra and simulated results. The reaction mechanism from C3H6 to enolic species on Ag-Pd/Al2O3 catalyst was proposed and the hypothesis about the Pd promotion was discussed.

  4. Demixing processes in AgPd superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Dumont, J; Sporken, R [Laboratoire de Physique des Materiaux Electroniques (LPME), Facultes Universitaires Notre-Dame de la Paix, Namur, B-5000 (Belgium); Verstraete, M J; Gonze, X [ETSF and Unite de Physico-Chimie et de Physique des Materiaux (PCPM), Universite Catholique de Louvain, 1 Croix du Sud, B-1348 Louvain-la-Neuve (Belgium); Ghijsen, J [Laboratoire Interdisciplinaire de Spectroscopie Electronique (LISE), Facultes Universitaires Notre-Dame de la Paix, Namur, B-5000 (Belgium)

    2009-08-05

    The present scanning tunneling microscopy (STM) study describes the growth of silver-palladium heterostructures at room temperature, with ab initio simulations of ordered AgPd phases supporting the interpretation of STM images. First, the growth of Pd on an Ag(111) surface proceeds in a multilayer mode, leading to the formation of a columnar structure. Then, upon Ag deposition on this structure, Ag and Pd partially mix and form a two-dimensional AgPd alloy on top of the columns. Finally, an atomically flat Ag(111) surface is restored, and two-dimensional growth continues. An interpretation of this peculiar growth mode including interfacial alloying is proposed based on thermodynamic and kinetic arguments.

  5. Ternary Bi-Cu-Ni alloys – thermodynamics, characterization, mechanical and electrical properties

    Directory of Open Access Journals (Sweden)

    Branislav Radomir Marković

    2017-09-01

    Full Text Available The Bi–Cu–Ni ternary system belongs to the group of potential Cu-Ni-based advanced lead-free solder materials for high temperature application. The paper shows results of the thermodynamic calculations using general solution model along the line with the molar ratio of Cu: Ni = 1:1. The experimental part shows thermal, structural, electrical and mechanical properties based on differential scanning calorimetry (DSC, scanning electron microscopy with energy dispersive spectrometry (SEM-EDS, electroconductivity and hardness measurements of the alloys selected in the section from bismuth corner with molar ratio Cu: Ni = 1:1, Cu: Ni = 3:1, and Cu: Ni = 1:3.

  6. Effect of physical properties of Cu-Ni-graphite composites on tribological characteristics by grey correlation analysis

    Science.gov (United States)

    Wang, Yiran; Gao, Yimin; Sun, Liang; Li, YeFei; Zheng, Baochao; Zhai, Wenyan

    Cu-Ni-graphite composites are intended for using as switch slide baseplates materials in high-speed railways industrials. The tribological characteristics of Cu-Ni-graphite composites with different graphite content were affected by physical properties and were generated variation correspondingly. It is difficult to study the correlation degree between tribological characteristics and physical properties by the means of experiments. However, grey correlation analysis (GCA) is a suitable mathematic method for researching the correlation with each factor. In this study, Cu-Ni-graphite composites were prepared by powder metallurgy and the correlation degree between tribological characteristics (Cu-Ni-graphite composites slid against U75V steel) and physical properties were calculated by GCA method. The results showed that through the calculating by GCA method, compared with physical properties of Cu-Ni-graphite composites, the most effective way to reduce the friction coefficient is to improve the relative density as well as the increasing of hardness can also bring down the friction coefficient usefully. The best way to reduce wear rate is the increasing of work of rupture and flexural strength, when these two properties have a small amount of ascension, the wear rate would be rapidly decreasing. The GCA results could help to improve materials' performance and give reasonable advices to the following studies.

  7. Effect of electronic structures on catalytic properties of CuNi alloy and Pd in MeOH-related reactions

    Science.gov (United States)

    Tsai, An-Pang; Kimura, Tomofumi; Suzuki, Yukinori; Kameoka, Satoshi; Shimoda, Masahiko; Ishii, Yasushi

    2013-04-01

    We investigated the catalytic properties of a CuNi solid solution and Pd for methanol-related reactions and associated valence electronic structures. Calculations and X-ray photoelectron spectroscopy measurements revealed that the CuNi alloy has a similar valence electronic structure to Pd and hence they exhibited similar CO selectivities in steam reforming of methanol and decomposition of methanol. Samples prepared by various processes were found to have similar CO selectivities. We conjecture that alloying of Cu and Ni dramatically alters the valence electronic structures, making it similar to that of Pd so that the alloy exhibits similar catalytic properties to Pd. First-principles slab calculations of surface electronic structures support this conjecture.

  8. Two-phase equilibrium states in individual Cu-Ni nanoparticles: size, depletion and hysteresis effects.

    Science.gov (United States)

    Shirinyan, Aram S

    2015-01-01

    In isolated bimetallic nanoscale systems the limit amount of matter and surface-induced size effects can change the thermodynamics of first-order phase transformation. In this paper we present theoretical modification of Gibbs free energy concept describing first-order phase transformation of binary alloyed nanoparticles taking into account size effects as well as depletion and hysteresis effects. In such a way the hysteresis in a form of nonsymmetry for forth and back transforming paths takes place; compositional splitting and the loops-like splitted path on the size dependent temperature-composition phase diagram occur. Our calculations for individual Cu-Ni nanoparticle show that one must differentiate the solubility curves and the equilibrium loops (discussed here in term of solidification and melting loops). For the first time we have calculated and present here on the temperature-composition phase diagram the nanomelting loop at the size of 80 nm and the nanosolidification loop at the size of 25 nm for an individual Cu-Ni nanoparticle. So we observe the difference between the size-dependent phase diagram and solubility diagram, between two-phase equilibrium curves and solubility curves; also intersection of nanoliquidus and nanosolidus is available. These findings lead to the necessity to reconsider such basic concepts in materials science as phase diagram and solubility diagram.

  9. Unravelling the composition of the surface layers formed on Cu, Cu-Ni, Cu-Zn and Cu-Ni-Zn in clean and polluted environments

    Energy Technology Data Exchange (ETDEWEB)

    Awad, Nasser K.; Ashour, E.A. [National Research Centre, Electrochemistry and Corrosion Lab., Dokki, Cairo 12422 (Egypt); Allam, Nageh K., E-mail: nageh.allam@aucegypt.edu [National Research Centre, Electrochemistry and Corrosion Lab., Dokki, Cairo 12422 (Egypt); Energy Materials Laboratory (EML), Physics Department, School of Sciences and Engineering, The American University in Cairo, New Cairo 11835 (Egypt)

    2015-08-15

    Graphical abstract: - Highlights: • Mixed oxides were detected over Cu-Zn while only Cu{sub 2}O is detected over Cu-Ni surface. • Mixed oxides/hydroxides were detected on the surface of Cu-Ni-Zn. • Although ZnS is a wide bandgap semiconductor, it enhances the ionic conduction. • Both XPS and XRD analyses confirm the absence of any copper sulphide in case of Cu-Ni-Zn. • Polysulfide (S{sub 8}) is formed on the surface of Cu-Ni and Cu-Zn. - Abstract: The performance of copper and copper-based alloys in working environments is controlled by the composition of the layers formed on their surfaces. Herein, we report the detailed structural and compositional analyses of the layers formed on the surface of Cu, Cu-Ni, Cu-Zn and Cu-Ni-Zn upon their use in both NaCl and Na{sub 2}S-polluted NaCl solutions. In clean NaCl environments, X-ray photoelectron spectroscopy (XPS) analysis revealed that Cu{sub 2}O is the major compound formed over the surfaces of pure Cu and Cu-Ni, whereas mixed oxides/hydroxides were detected over the surfaces of Cu-Zn (Cu{sub 2}O and ZnO) and Cu-Ni-Zn alloy (CuO, ZnO, Cu(OH){sub 2} and Ni(OH){sub 2}). However, in Na{sub 2}S- polluted NaCl environments, sulphide compounds (such as Cu{sub 2}S) were detected on the surfaces of Cu-Ni and Cu-Zn. X-ray diffraction (XRD) analysis confirmed the XPS findings, where Cu{sub 2}O was confirmed in case of Cu and CuO in case of Cu-Ni-Zn in pure NaCl solutions. However, in sulphide-polluted media, compounds such as Cu{sub 4}(S{sub 2}){sub 2}(CuS{sub )2} were identified in case of Cu-Ni, and CuS in case of Cu-Zn. Further, the morphology of the surface of Cu-Ni-Zn tested in Na{sub 2}S-polluted NaCl solution looks compact and has a wide band gap (4.47 eV) as revealed from the UV–vis absorption measurements. Therefore, the formation of mixed oxides/hydroxides and/or sulphides on the surface of Cu-Ni-Zn alloy is ultimately responsible for the enhancement of its dissolution resistance.

  10. Unravelling the composition of the surface layers formed on Cu, Cu-Ni, Cu-Zn and Cu-Ni-Zn in clean and polluted environments

    Science.gov (United States)

    Awad, Nasser K.; Ashour, E. A.; Allam, Nageh K.

    2015-08-01

    The performance of copper and copper-based alloys in working environments is controlled by the composition of the layers formed on their surfaces. Herein, we report the detailed structural and compositional analyses of the layers formed on the surface of Cu, Cu-Ni, Cu-Zn and Cu-Ni-Zn upon their use in both NaCl and Na2S-polluted NaCl solutions. In clean NaCl environments, X-ray photoelectron spectroscopy (XPS) analysis revealed that Cu2O is the major compound formed over the surfaces of pure Cu and Cu-Ni, whereas mixed oxides/hydroxides were detected over the surfaces of Cu-Zn (Cu2O and ZnO) and Cu-Ni-Zn alloy (CuO, ZnO, Cu(OH)2 and Ni(OH)2). However, in Na2S- polluted NaCl environments, sulphide compounds (such as Cu2S) were detected on the surfaces of Cu-Ni and Cu-Zn. X-ray diffraction (XRD) analysis confirmed the XPS findings, where Cu2O was confirmed in case of Cu and CuO in case of Cu-Ni-Zn in pure NaCl solutions. However, in sulphide-polluted media, compounds such as Cu4(S2)2(CuS)2 were identified in case of Cu-Ni, and CuS in case of Cu-Zn. Further, the morphology of the surface of Cu-Ni-Zn tested in Na2S-polluted NaCl solution looks compact and has a wide band gap (4.47 eV) as revealed from the UV-vis absorption measurements. Therefore, the formation of mixed oxides/hydroxides and/or sulphides on the surface of Cu-Ni-Zn alloy is ultimately responsible for the enhancement of its dissolution resistance.

  11. Preparation and crystal structure characterization of CuNiGaSe3 ...

    Indian Academy of Sciences (India)

    Administrator

    Centro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes,. Mérida 5101, Venezuela. MS received 15 May 2009; revised 18 September 2009. Abstract. Samples of the quaternary chalcogenide compounds, CuNiGaSe3 and CuNiInSe3, prepared by direct fusion and ...

  12. The Cu-Ni-S System and Its Significance in Metallurgical Processes

    Science.gov (United States)

    Tesfaye, Fiseha; Lindberg, Daniel; Taskinen, Pekka

    Due to increasing complexities of raw materials for base metals production the conventional pyrometallurgical processes are challenged. To make the appropriate modifications, thorough evaluations of the thermal stabilities of phases and phase assemblages which are commonly encountered in these processes are essential. In this work, phase relations and thermal stabilities of equilibrium phases in the Cu-Ni-S system have been reviewed. The calculated phase diagram of Cu-N system has been validated. At T > 630 K, in the N-rich corner, large scatter in data has been observed and discussed in detail. The other binary systems, Cu-S and Ni-S, have been also critically reviewed together with the ternary Cu-N-S system. The reviews were focused on compiling and discussing phase relations and thermal stabilities of the selected systems in the pyrometallurgical processes of Cu and N productions.

  13. Current induced magnetization switching in Co/Cu/Ni-Fe nanopillar with orange peel coupling

    Science.gov (United States)

    Aravinthan, D.; Sabareesan, P.; Daniel, M.

    2015-07-01

    The impact of orange peel coupling on spin current induced magnetization switching in a Co/Cu/Ni-Fe nanopillar device is investigated by solving the switching dynamics of magnetization of the free layer governed by the Landau-Lifshitz-Gilbert-Slonczewski (LLGS) equation. The value of the critical current required to initiate the magnetization switching is calculated analytically by solving the LLGS equation and verified the same through numerical analysis. Results of numerical simulation of the LLGS equation using Runge-Kutta fourth order procedure shows that the presence of orange peel coupling between the spacer and the ferromagnetic layers reduces the switching time of the nanopillar device from 67 ps to 48 ps for an applied current density of 4 × 1012Am-2. Also, the presence of orange peel coupling reduces the critical current required to initiate switching, and in this case, from 1.65 × 1012Am-2 to 1.39 × 1012Am-2.

  14. Propiedades de aleaciones Ag-Pd para usos odontológicos

    Directory of Open Access Journals (Sweden)

    Basualto, J.

    1996-10-01

    Full Text Available In this search for economically alternative alloys for odontological uses, three complex Ag-Pd alloys, Ag-Pd-Au-Cu type, are studied: two experimental alloys and one commercial product. Chemical and mechanical properties were obtained for these alloys and a comparative analysis of these results was made. The cost, important factor, is established in relation to the materials cost of the commercial product. Vickers hardness values obtained from Ag-Pd alloys with different heat treatments allow to show their versatility in relation to restorative uses and to classify them according to standard practice. Electrochemical and tarnish behavior were obtained that allow to compare the trends. It is concluded that chemical properties are acceptable, when they are compared with odontological alloys of reference. Experimental alloys A1 y A2 were installed in mouth, over a year ago, with satisfactory results until now, which validate previous laboratory predictions.

    En la búsqueda de aleaciones para usos odontológicos, económicamente alternativas, se trabaja con tres aleaciones Ag-Pd complejas, del tipo Ag-Pd-Au-Cu-Otros, dos aleaciones experimentales y un producto comercial. Se determinan las propiedades mecánicas y químicas de estas aleaciones y se hace un análisis comparativo de los resultados. El costo, factor importante, se establece con relación a los materiales del producto comercial. Se determina la dureza Vickers de las aleaciones Ag-Pd con diversos tratamientos térmicos, lo que permite mostrar su versatilidad en cuanto a usos restauradores y clasificarlas según norma. Se determina su comportamiento electroquímico y la resistencia a la pigmentación, lo que permite comparar las tendencias exhibidas. Se concluye que las propiedades químicas son aceptables cuando se compara con aleaciones odontológicas de referencia. Se instalaron en boca aleaciones experimentales A1 y A2, hace más de un año, con resultados satisfactorios hasta

  15. Corrosion Inhibition Study of Al-Cu-Ni Alloy in Simulated Sea-Water ...

    African Journals Online (AJOL)

    A study on the inhibition of Al-Cu-Ni alloy in simulated sea-water environment was investigated using Sodium Chromate as inhibitor. The inhibitor concentration was varied as control, 0.25, 0.5, 1.0, 1.5 and 2.0 Molar. Al-Cu-Ni alloy was sand cast into cylindrical bars of 20 mm x 300 mm dimension. The corrosion of the ...

  16. Effect of the burning temperature on the phase composition, photovoltaic response, and electrical properties of Ag/Pd resistive films

    Science.gov (United States)

    Mikheev, G. M.; Saushin, A. S.; Goncharov, O. Yu.; Dorofeev, G. A.; Gil'mutdinov, F. Z.; Zonov, R. G.

    2014-11-01

    Silver-palladium (Ag/Pd) films were grown by thick-film technology using a resistive paste consisting of Pd, Ag2O, and glass on ceramic substrates at burning temperatures of 878, 1013, and 1113 K. The effect of the burning temperature and Pd content in the initial paste on the phase composition, resistivity, photovoltaic properties of films, free carrier concentration, and mobility was studied. It was found that the films grown at a burning temperature of 878 K have the greatest factor of conversion of the pulsed laser power to the photovoltaic signal, which depends on the direction of the incident radiation wave vector. Using X-ray diffraction, X-ray photoelectron spectroscopy, and thermodynamic modeling, it was shown that the AgPd alloy and PdO oxide are the main components of the Ag/Pd film with photovoltaic properties.

  17. Directional solidification of YBaCuO thick films deposited by screen printing on Ag and Ag-Pd tapes

    Science.gov (United States)

    Piñol, S.; Najib, M.; Puig, T.; Obradors, X.; Xuriguera, H.; Segarra, M.

    2002-08-01

    Textured tapes of Ag{1 1 0} and polycrystalline tapes of Ag-Pd(0.5-12.5%) alloys have been prepared by cold rolling as possible substrates for deposition of high critical current density YBCO films. The Ag{1 1 0} texture with some twins was promoted by recrystallization after cold rolling from ingots prepared by melting and solidification of Ag powders. Nevertheless, no textured tapes were obtained by cold rolling from Ag-Pd alloys with Pd>0.5%. YBCO thick films (10-30 μm) were deposited on the metallic tapes by screen printing using organic inks. Biaxially textured superconducting thick films were observed on the Ag{1 1 0} substrates at low solidification rates. Nevertheless, uniaxial texture with some biaxial colonies of YBCO grains were found on Ag-Pd alloys when the superconducting phase was solidified at high rate.

  18. TEM, SEM, and X-ray analysis of Cu-Ni alloy nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Carreras, A.C. [Universidad Nacional de Cordoba, Cordoba, Cba (Argentina); Cangiano, M. de los A.; Ojeda, M.W.; Ruiz, M. del C. [Universidad Nacional de San Luis, San Luis (Argentina)

    2012-07-01

    Full text: Cu-Ni alloys are extensively used in several metallurgical industries. The traditional methods for the synthesis of these alloys have some limitations, mainly related with manufacturing costs and with the homogeneity of the final product, which encourages the study and development of new methodologies to produce them. In our research group we have developed a new chemical route for the synthesis of Cu-Ni alloys [1,2]. The process involves four steps, including the precursor preparation by the citrate-gel method and the subsequent decomposition, calcination and reduction. In this work, the physicochemical characterization of Cu-Ni alloy nanoparticles synthesized by the new chemical route is presented. The sample characterization was performed by means of Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS) and X-Ray Diffraction (XRD). The results of TEM and EDS analyses showed that Cu-Ni alloy nanoparticles with a good chemical homogeneity were obtained. The mean Cu/Ni atomic ratio was around 0.98. The XRD diagram showed the formation of a new phase with intermediate lattice parameter between the corresponding to pure Cu and Ni structures, and with an average grain size around 6 nm. The chemical homogeneity of the alloy obtained is discussed on the basis of the resolution of the analytical techniques used. [1] M. de los A. Cangiano, A. C. Carreras, M. W. Ojeda and M. del C. Ruiz, A new chemical route to synthesize Cu-Ni alloy nanostructured particles. Journal of Alloys and Compounds, 458 (2008) 405-409. [2] M. de los A. Cangiano, M. W. Ojeda, A. C. Carreras, J. A. Gonzalez and M. del C. Ruiz, A study of the composition and microstructure of nanodispersed Cu-Ni alloy obtained by different routes from copper and nickel oxides. Materials Characterization, 61 (2010) 1135-1146. (author)

  19. Current induced magnetization switching in Co/Cu/Ni-Fe nanopillar with orange peel coupling

    Directory of Open Access Journals (Sweden)

    D. Aravinthan

    2015-07-01

    Full Text Available The impact of orange peel coupling on spin current induced magnetization switching in a Co/Cu/Ni-Fe nanopillar device is investigated by solving the switching dynamics of magnetization of the free layer governed by the Landau-Lifshitz-Gilbert-Slonczewski (LLGS equation. The value of the critical current required to initiate the magnetization switching is calculated analytically by solving the LLGS equation and verified the same through numerical analysis. Results of numerical simulation of the LLGS equation using Runge-Kutta fourth order procedure shows that the presence of orange peel coupling between the spacer and the ferromagnetic layers reduces the switching time of the nanopillar device from 67 ps to 48 ps for an applied current density of 4 × 1012Am−2. Also, the presence of orange peel coupling reduces the critical current required to initiate switching, and in this case, from 1.65 × 1012Am−2 to 1.39 × 1012Am−2.

  20. Current induced magnetization switching in Co/Cu/Ni-Fe nanopillar with orange peel coupling

    Energy Technology Data Exchange (ETDEWEB)

    Aravinthan, D.; Daniel, M. [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirappalli - 620 024 (India); Sabareesan, P. [Centre for Nonlinear Science and Engineering, School of Electrical and Electronics Engineering, SASTRA University, Thanjavur - 613 401 (India)

    2015-07-15

    The impact of orange peel coupling on spin current induced magnetization switching in a Co/Cu/Ni-Fe nanopillar device is investigated by solving the switching dynamics of magnetization of the free layer governed by the Landau-Lifshitz-Gilbert-Slonczewski (LLGS) equation. The value of the critical current required to initiate the magnetization switching is calculated analytically by solving the LLGS equation and verified the same through numerical analysis. Results of numerical simulation of the LLGS equation using Runge-Kutta fourth order procedure shows that the presence of orange peel coupling between the spacer and the ferromagnetic layers reduces the switching time of the nanopillar device from 67 ps to 48 ps for an applied current density of 4 × 10{sup 12}Am{sup −2}. Also, the presence of orange peel coupling reduces the critical current required to initiate switching, and in this case, from 1.65 × 10{sup 12}Am{sup −2} to 1.39 × 10{sup 12}Am{sup −2}.

  1. Enhanced Oxidation-Resistant Cu@Ni Core-Shell Nanoparticles for Printed Flexible Electrodes.

    Science.gov (United States)

    Kim, Tae Gon; Park, Hye Jin; Woo, Kyoohee; Jeong, Sunho; Choi, Youngmin; Lee, Su Yeon

    2018-01-10

    In this work, the fabrication and application of highly conductive, robust, flexible, and oxidation-resistant Cu-Ni core-shell nanoparticle (NP)-based electrodes have been reported. Cu@Ni core-shell NPs with a tunable Ni shell thickness were synthesized by varying the Cu/Ni molar ratios in the precursor solution. Through continuous spray coating and flash photonic sintering without an inert atmosphere, large-area Cu@Ni NP-based conductors were fabricated on various polymer substrates. These NP-based electrodes demonstrate a low sheet resistance of 1.3 Ω sq-1 under an optical energy dose of 1.5 J cm-2. In addition, they exhibit highly stable sheet resistances (ΔR/R0 < 1) even after 30 days of aging at 85 °C and 85% relative humidity. Further, a flexible heater fabricated from the Cu@Ni film is demonstrated, which shows uniform heat distribution and stable temperature compared to those of a pure Cu film.

  2. Self-consistent electronic structure and segregation profiles of the Cu-Ni (001) random-alloy surface

    DEFF Research Database (Denmark)

    Ruban, Andrei; Abrikosov, I. A.; Kats, D. Ya.

    1994-01-01

    We have calculated the electronic structure and segregation profiles of the (001) surface of random Cu-Ni alloys with varying bulk concentrations by means of the coherent potential approximation and the linear muffin-tin-orbitals method. Exchange and correlation were included within the local......-density approximation. Temperature effects were accounted for by means of the cluster-variation method and, for comparison, by mean-field theory. The necessary interaction parameters were calculated by the Connolly-Williams method generalized to the case of a surface of a random alloy. We find the segregation profiles...... to be oscillatory with a strong preference for Cu to segregate towards the surface of the alloy....

  3. Synthesis of polyol based Ag/Pd nanocomposites for applications in catalysis

    Directory of Open Access Journals (Sweden)

    J.A. Adekoya

    2014-01-01

    Full Text Available The synthesis of polyvinylpyrrolidone seed mediated Ag/Pd allied nanobimetallic particles was successfully carried out by the simultaneous reduction of the metal ions in ethylene glycol, diethylene glycol, glycerol, pentaerythritol and sodium borohydride solution. The optical measurement revealed the existence of peak broadening that causes diffusion processes of the metal sols to decrease making it possible to monitor the changes spectrophotometrically. This, together with X-ray diffraction (XRD, X-ray photoelectron spectroscopy (XPS, transmission electron microscopy (TEM and high resolution TEM measurements strongly support the conclusion that intimately alloyed clusters were formed and the particle growth anisotropy is diffusion limited. Finally, the catalytic potential of the nanocomposites was investigated using 4-nitrophenol in the presence of sodium borohydride at 299 K; a good linear fitting of ln(A/A0 versus the reaction time was obtained, indicating pseudo-first-order kinetics.

  4. A new chemical route to synthesize Cu-Ni alloy nanostructured particles

    Energy Technology Data Exchange (ETDEWEB)

    Cangiano, M. de los A; Carreras, A.C.; Ojeda, M.W. [Instituto de Investigaciones en Tecnologia Quimica (INTEQUI)-CONICET, Universidad Nacional de San Luis, Chacabuco y Pedernera, CC 290, 5700 San Luis (Argentina); Ruiz, M. del C [Instituto de Investigaciones en Tecnologia Quimica (INTEQUI)-CONICET, Universidad Nacional de San Luis, Chacabuco y Pedernera, CC 290, 5700 San Luis (Argentina)], E-mail: mruiz@unsl.edu.ar

    2008-06-30

    Cu-Ni alloys are extensively used in several metallurgic industries. The traditional methods for the synthesis of these alloys have some limitations, mainly related with manufacturing costs and product homogeneity, which makes evident the need to study and develop new methodologies to produce them. In this work, a new route for the synthesis of Cu-Ni alloys is presented. The process involves four steps, including the precursor preparation by the citrate-gel method and the subsequent decomposition, calcination and reduction. The products obtained in the different steps were characterized using thermal gravimetry (TG), X-ray diffraction (XRD), infrared spectroscopy (IR), scanning electron microscopy (SEM), electron probe microanalysis (EPMA) and other techniques. The Cu-Ni alloy, of homogeneous composition, with a Cu/Ni atomic ratio of 0.92 and with a grain structure at nanometric scale was obtained using the proposed methodology. The studies carried out using SEM and XRD showed the alloy formation with a regular morphology and with an average grain size of about 15.5 nm. The thermal programmed reduction (TPR) profiles showed a unique reduction temperature for the synthesized solid, which is significantly lower than the pure oxides reduction temperature.

  5. Low energy ion beam modification of Cu/Ni/Si(100) surface

    Indian Academy of Sciences (India)

    1569–1573. c Indian Academy of Sciences. Low energy ion beam modification of Cu/Ni/Si(100) surface. S K PARIDAa, V R R MEDICHERLAa,∗. , D K MISHRAa, S CHOUDHARYb, V SOLANKIb and. SHIKHA VARMAb. aDepartment of Physics, Institute of Technical Education & Research, Siksha 'O' Anusandhan University,.

  6. Dissociated Structure of Dislocation Loops with Burgers Vector alpha in Electron-Irradiated Cu-Ni

    DEFF Research Database (Denmark)

    Bilde-Sørensen, Jørgen; Leffers, Torben; Barlow, P.

    1977-01-01

    The rectangular dislocation loops with total Burgers vector a100 which are formed in Cu-Ni alloys during 1 MeV electron irradiation at elevated temperatures have been examined by weak-beam electron microscopy. The loop edges were found to take up a Hirth-lock configuration, dissociating into two ...

  7. Intermetallic Formation and Fluidity in Sn-Rich Sn-Cu-Ni Alloys

    Science.gov (United States)

    Gourlay, C. M.; Nogita, K.; Read, J.; Dahle, A. K.

    2010-01-01

    This paper investigates the phase equilibria and solidification behavior of Sn-Cu-Ni alloys with compositions in the range of 0 wt.% to 1.5 wt.% Cu and 0 wt.% to 0.3 wt.% Ni. The isothermal section at 268°C in the Sn-rich corner was determined. No evidence for a ternary phase was found, and the section is in good agreement with past experimental studies that report wide solubility ranges for (Cu,Ni)6Sn5 and (Ni,Cu)3Sn4. The vacuum fluidity test was applied to compositions that are liquid at 268°C to map the variation in microstructure and flow behavior with composition in this system. Significant variations in fluidity length were measured among the Sn-Cu-Ni alloys, and the variations correlate with the microstructure that develops during solidification. The generated fluidity map enables the selection of Sn-Cu-Ni solder compositions that exhibit good fluidity behavior during solidification and form near-eutectic microstructures.

  8. Hydrogen production by ethanol steam reforming over Cu-Ni supported catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Vizcaino, A.J.; Carrero, A.; Calles, J.A. [Department of Chemical and Environmental Technology, Rey Juan Carlos University, Escuela Superior de Ciencias Experimentales y Tecnologia (ESCET), c/ Tulipan s/n, 28933 Mostoles (Spain)

    2007-07-15

    In the present work, Cu-Ni supported catalysts were tested in ethanol steam reforming reaction. Two commercial amorphous solids (SiO{sub 2} and {gamma}-Al{sub 2}O{sub 3}) and three synthesized materials (MCM-41, SBA-15 and ZSM-5 nanocrystalline) were used as support. A series of Cu-Ni/SiO{sub 2} catalysts with different Cu and Ni content were also prepared. It was found that aluminium containing supports favour ethanol dehydration to ethylene in the acid sites, which in turn, promotes the coke deactivation process. The highest hydrogen selectivity is achieved with the Cu-Ni/SBA-15 catalyst, due to a smaller metallic crystallite size. Nevertheless, the Cu-Ni/SiO{sub 2} catalyst showed the best catalytic performance, since a better equilibrium between high hydrogen selectivity and CO{sub 2}/CO{sub x} ratio is obtained. It was seen that nickel is the phase responsible for hydrogen production in a greater grade, although both CO production and coke deposition are decreased when copper is added to the catalyst. (author)

  9. Reactions in Electrodeposited Cu/Sn and Cu/Ni/Sn Nanoscale Multilayers for Interconnects

    Directory of Open Access Journals (Sweden)

    Pay Ying Chia

    2016-05-01

    Full Text Available Miniaturization of electronic devices has led to the development of 3D IC packages which require ultra-small-scale interconnections. Such small interconnects can be completely converted into Cu-Sn based intermetallic compounds (IMCs after reflow. In an effort to improve IMC based interconnects, an attempt is made to add Ni to Cu-Sn-based IMCs. Multilayer interconnects consisting of stacks of Cu/Sn/Cu/Sn/Cu or Cu/Ni/Sn/Ni/Sn/Cu/Ni/Sn/Ni/Cu with Ni = 35 nm, 70 nm, and 150 nm were electrodeposited sequentially using copper pyrophosphate, tin methanesulfonic, and nickel Watts baths, respectively. These multilayer interconnects were investigated under room temperature aging conditions and for solid-liquid reactions, where the samples were subjected to 250 °C reflow for 60 s and also 300 °C for 3600 s. The progress of the reaction in the multilayers was monitored by using X-ray Diffraction, Scanning Electron Microscope, and Energy dispersive X-ray Spectroscopy. FIB-milled samples were also prepared for investigation under room temperature aging conditions. Results show that by inserting a 70 nanometres thick Ni layer between copper and tin, premature reaction between Cu and Sn at room temperature can be avoided. During short reflow, the addition of Ni suppresses formation of Cu3Sn IMC. With increasing Ni thickness, Cu consumption is decreased and Ni starts acting as a barrier layer. On the other hand, during long reflow, two types of IMC were found in the Cu/Ni/Sn samples which are the (Cu,Ni6Sn5 and (Cu,Ni3Sn, respectively. Details of the reaction sequence and mechanisms are discussed.

  10. Highly efficient hydrogen release from formic acid using a graphitic carbon nitride-supported AgPd nanoparticle catalyst

    Science.gov (United States)

    Yao, Fang; Li, Xiao; Wan, Chao; Xu, Lixin; An, Yue; Ye, Mingfu; Lei, Zhao

    2017-12-01

    Bimetallic AgPd nanoparticles with various molar ratios immobilized on graphitic carbon nitride (g-C3N4) were successfully synthesized via a facile co-reduction approach. The powder XRD, XPS, TEM, EDX, ICP-AES and BET were employed to characterize the structure, size, composition and loading metal electronic states of the AgPd/g-C3N4 catalysts. The catalytic property of as-prepared catalysts for the dehydrogenation of formic acid (FA) with sodium formate (SF) as the additive was investigated. The performance of these catalysts, as indicated by the turnover frequency (TOF), depended on the composition of the prepared catalysts. Among all the AgPd/g-C3N4 catalysts tested, Ag9Pd91/g-C3N4 was found to be an exceedingly high activity for decomposing FA into H2 with TOF up to 480 h-1 at 323 K. The prepared catalyst is thus a potential candidate for triggering the widespread use of FA for H2 storage.

  11. Monodisperse Ag/Pd core/shell nanoparticles assembled on reduced graphene oxide as highly efficient catalysts for the transfer hydrogenation of nitroarenes.

    Science.gov (United States)

    Metin, Önder; Can, Hasan; Şendil, Kıvılcım; Gültekin, Mehmet Serdar

    2017-07-15

    Addressed herein is a facile seed-mediated synthesis of Ag/Pd core/shell nanoparticles (NPs) and their assembly on reduced graphene oxide (rGO) to catalyze the transfer hydrogenation of nitroarenes to anilines using ammonia borane (AB) as a hydrogen donor under ambient conditions. Monodisperse Ag/Pd core/shell NPs with controllable Pd shell-thickness were synthesized by the means of thermal decomposition of palladium(II) bromide over as-prepared Ag NPs in the mixture of oleylamine and oleic acid at 220°C. As-synthesized Ag/Pd core/shell NPs were characterized by TEM, HR-TEM, XRD, XPS, UV-Vis spectroscopy and ICP-MS and then they were assembled on reduced graphene oxide (rGO). Next, rGO@Ag/Pd catalysts were tested in the transfer hydrogenation of nitroarenes in which ammonia borane (AB) was used as a hydrogen donor at room temperature. It was demonstrated that the thickness of the Pd shell has a significant effect on the catalytic activity of rGO@Ag/Pd catalysts and the 1.75nm Pd shell provided the highest performance in the transfer hydrogenation reactions. The rGO@Ag/Pd catalyzed transfer hydrogenation reactions were tested over a variety of nitroarenes (total 16 examples) and they were all converted to the corresponding aniline derivatives with high yields in 5-15min under ambient conditions. Copyright © 2017 Elsevier Inc. All rights reserved.

  12. Transparent ITO/Ag-Pd-Cu/ITO multilayer cathode use in inverted organic solar cells

    Directory of Open Access Journals (Sweden)

    Hyo-Joong Kim

    2015-10-01

    Full Text Available The characteristics of transparent ITO/Ag-Pd-Cu (APC/ITO multilayer cathodes were investigated for use in inverted organic solar cells (IOSCs. The insertion of an APC interlayer into the ITO film effectively led to crystallization of the top ITO layer, unlike that in the Ag interlayer, and resulted in a low sheet resistance of 6.55 Ohm/square and a high optical transmittance of 84.14% without post annealing. In addition, the alloying of the Pd and Cu elements into Ag prevented agglomeration and oxidization of the metal interlayer and led to more stable ITO/APC/ITO films under ambient conditions. The microstructure and interfacial structure of the transparent ITO/APC/ITO cathode in the IOSCs were examined in detail by synchrotron X-ray scattering and high resolution transmission electron microscopy. Furthermore, we suggested a possible mechanism to explain the lower PCE of the IOSCs with an ITO/APC/ITO cathode than that of a reference IOSC with a crystalline ITO cathode using the external quantum efficiency of the IOSCs.

  13. A study of the annealing and mechanical behaviour of electrodeposited Cu-Ni multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Pickup, C.J.

    1997-08-01

    The mechanical strength of electrodeposited Cu-Ni multilayers is known to vary with deposition wavelength. Since layered coatings are harder and more resistant to wear and abrasion than non-layered coatings, this technique is of industrial interest. Optimisation of the process requires a better understanding of the strengthening mechanisms and the microstructural changes which affect such mechanisms. The work presented in this thesis presents the characterisation a series of Cu-Ni multilayers, covering a wide range of thicknesses of the individual layers in the multilayer, using X-ray diffraction, cross-section TEM, hardness testing and tensile testing. Further, the effects of high temperature annealing on interdiffusion and on changes in internal stresses are documented. (au). 176 refs.

  14. Pt content of Cu-Ni deposits and ore occurrences in the Stanovoi Ni-bearing province (Far East, Russia)

    Science.gov (United States)

    Melnikov, A. V.; Strikha, V. E.; Moiseenko, V. G.

    2017-12-01

    Data on the Pt content in Cu-Ni deposits and ore occurrences of the Stanovoi Ni-bearing province of the Upper Amur Region are reported. Description and comparative analysis of the deposits and ore occurrences of the Pt-bearing Cu-Ni ores have been carried out taking into account new data on the ore geology, geochemistry, and material composition. We have described the formation prerequisites, forecast, and search criteria for large deposits of Pt-bearing Cu-Ni ores in the Upper Amur Region: the geotectonic and structural position, deep structure, formational features, magmatism of the mineralization period, hydrothermal alterations of the rocks, mineral and geochemical assemblages, PGM typomorphism, etc. This paper emphasizes the considerable potential of the Upper Amur Cu-Ni ores in relation to the complex of useful mineral resources such as gold, PGEs, sulfur, and cobalt.

  15. Evolution of Ternary AuAgPd Nanoparticles by the Control of Temperature, Thickness, and Tri-Layer

    Directory of Open Access Journals (Sweden)

    Sundar Kunwar

    2017-11-01

    Full Text Available Metallic alloy nanoparticles (NPs possess great potential to enhance the optical, electronic, chemical, and magnetic properties for various applications by the control of morphology and elemental composition. This work presents the fabrication of ternary AuAgPd alloy nanostructures on sapphire (0001 via the solid-state dewetting of sputter-deposited tri-metallic layers. Based on the systematic control of temperature, thickness, and deposition order of tri-layers, the composite AuAgPd alloy nanoparticles (NPs with various shape, size, and density are demonstrated. The metallic tri-layers exhibit various stages of dewetting based on the increasing growth temperatures between 400 and 900 °C at 15 nm tri-layer film thickness. Specifically, the nucleation of tiny voids and hillocks, void coalescence, the growth and isolated nanoparticle formation, and the shape transformation with Ag sublimation are observed. With the reduced film thickness (6 nm, tiny alloy NPs with improved structural uniformity and spatial arrangement are obtained due to enhanced dewetting. The growth trend of alloy NPs is drastically altered by changing the deposition order of metallic tri-layers. The overall evolution is governed by the surface diffusion and inter-mixing of metallic atoms, Rayleigh-like instability, surface and interface energy minimization, and equilibrium state of the system. The UV-VIS-NIR reflectance spectra reveal the formation of an absorption band and reflectance maxima at specific wavelengths based on the morphology and composition of AuAgPd alloy NPs. In addition, Raman spectra analysis shows the modulation of intensity and peak position of natural vibration modes of sapphire (0001.

  16. Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends

    Science.gov (United States)

    Ramos, S. B.; González Lemus, N. V.; Cabeza, G. F.; Fernández Guillermet, A.

    2016-06-01

    This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me-X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest in relation with the design of lead-free soldering (LFS) alloys. The work relies upon a database with total-energy versus volume information developed by using projected augmented waves (PAW) calculations. In previous papers by the current authors it was shown that these results account satisfactorily for the direct and indirect experimental data available. In the present work, the database is further expanded to investigate the composition dependence of the volume (V0), and the composition and volume dependence of the bulk modulus (B0) and cohesive energy (Ecoh). On these bases, an analysis is performed of the systematic effects of replacing Cu by Ni in several Me-X phases (Me=Cu,Ni and X=In,Sn) reported as stable and metastable, as well as various hypothetical compounds involved in the thermodynamic modeling of IPs using the Compound-Energy Formalism. Moreover, it is shown that the cohesion-related quantities (B0/V0)½ and (Ecoh½/V0) can be correlated with a parameter expressing the number of valence electrons per unit volume. These findings are compared in detail with related relations involving the Miedema empirical electron density at the boundary of the Wigner-Seitz cell. In view of the co-variation of the cohesive properties, Ecoh is selected as a key property and its composition and structure dependence is examined in terms of a theoretical view of the bonding which involves the hybridization of the d-states of Cu or Ni with the s and p-states of In or Sn, for this class of compounds. In particular, a comparative analysis is performed of the DOS of various representative, iso-structural Me-X compounds. Various effects of relevance to understand the consequences of replacing Cu by Ni in LFS alloys are highlighted and explained

  17. In situ observation of Cu-Ni alloy nanoparticle formation by X-ray diffraction, X-ray absorption spectroscopy, and transmission electron microscopy: Influence of Cu/Ni ratio

    DEFF Research Database (Denmark)

    Wu, Qiongxiao; Duchstein, Linus Daniel Leonhard; Chiarello, Gian Luca

    2014-01-01

    Silica-supported, bimetallic Cu-Ni nanomaterials were prepared with different ratios of Cu to Ni by incipient wetness impregnation without a specific calcination step before reduction. Different in situ characterization techniques, in particular transmission electron microscopy (TEM), X-ray diffr......Silica-supported, bimetallic Cu-Ni nanomaterials were prepared with different ratios of Cu to Ni by incipient wetness impregnation without a specific calcination step before reduction. Different in situ characterization techniques, in particular transmission electron microscopy (TEM), X......, which results in improved reducibility of the Ni species compared with monometallic Ni. At high Ni concentrations silica-supported Cu-Ni alloys form a homogeneous solid solution of Cu and Ni, whereas at lower Ni contents Cu and Ni are partly segregated and form metallic Cu and Cu-Ni alloy phases. Under...... the same reduction conditions, the particle sizes of reduced Cu-Ni alloys decrease with increasing Ni content. Estimates of the metal surface area from sulfur chemisorption and from the XRD particle size generally agree well on the trend across the composition range, but show some disparity in terms...

  18. Solvent-Mediated Eco-Friendly Synthesis and Characterization of Monodispersed Bimetallic Ag/Pd Nanocomposites for Sensing and Raman Scattering Applications

    Directory of Open Access Journals (Sweden)

    G. Sathiyadevi

    2014-01-01

    Full Text Available The solvent-mediated eco-friendly monodispersed Ag/Pd bimetallic nanocomposites (BNCs having thick core and thin shell have been prepared through novel green chemical solvent reduction method. Reducing solvent, dimethyl formamide (DMF is employed for the controlled green synthesis. Characterization of the synthesized Ag/Pd BNCs has been done by x-ray diffraction (XRD studies, high-resolution scanning electron microscopy (HR-SEM, energy-dispersive X-ray analysis (EDX, and high-resolution transmission electron microscopy (HR-TEM with selected area electron diffraction (SAED pattern. The nature of the interaction of L-cysteine with Ag/Pd BNCs has been studied by using surface plasmon spectroscopy, Fourier transform-infrared spectroscopy (FT-IR, cyclic voltammetry (CV, and theoretical methods.

  19. Role of Cu layer thickness on the magnetic anisotropy of pulsed electrodeposited Ni/Cu/Ni tri-layer

    Science.gov (United States)

    Dhanapal, K.; Prabhu, D.; Gopalan, R.; Narayanan, V.; Stephen, A.

    2017-07-01

    The Ni/Cu/Ni tri-layer film with different thickness of Cu layer was deposited using pulsed electrodeposition method. The XRD pattern of all the films show the formation of fcc structure of nickel and copper. This shows the orientated growth in the (2 2 0) plane of the layered films as calculated from the relative intensity ratio. The layer formation in the films were observed from cross sectional view using FE-SEM and confirms the decrease in Cu layer thickness with decreasing deposition time. The magnetic anisotropy behaviour was measured using VSM with two different orientations of layered film. This shows that increasing anisotropy energy with decreasing Cu layer thickness and a maximum of  -5.13  ×  104 J m-3 is observed for copper deposited for 1 min. From the K eff.t versus t plot, development of perpendicular magnetic anisotropy in the layered system is predicted below 0.38 µm copper layer thickness.

  20. Fatigue of thin walled tubes in copper alloy CuNi10

    DEFF Research Database (Denmark)

    Lambertsen, Søren Heide; Damkilde, Lars; Jepsen, Michael S.

    2016-01-01

    The current work concerns the investigation of the fatigue resistance of CuNi10 tubes, which are frequently used in heat exchangers of large ship engines. The lifetime performances of the exchanger tubes are greatly affected by the environmental conditions, where especially the temperature fluctu...... by means of the ASTM E739 guideline and one-sided tolerance limits factor method. The tests show good fatigue resistance and the risk for a failure is low in aspect to the case of a ship heat exchanger....

  1. Detection of alprazolam with a lab on paper economical device integrated with urchin like Ag@ Pd shell nano-hybrids.

    Science.gov (United States)

    Narang, Jagriti; Malhotra, Nitesh; Singhal, Chaitali; Mathur, Ashish; Pn, Anoop Krishna; Pundir, C S

    2017-11-01

    We present results of the studies relating to fabrication of a microfluidic biosensor chip based on urchin like Ag@ Pd shell nano-hybrids that is capable of sensing alprazolam through electrochemical detection. Using this chip we demonstrate, with high reliability and in a time efficient manner, the detection of alprazolam present in buffer solutions at clinically relevant concentrations. Methylene blue (MB) was also doped as redox transition substance for sensing alprazolam. Nano-hybrids modified EμPAD showed wide linear range 1-300ng/ml and low detection limit of 0.025ng/l. Low detection limit can further enhance its suitability for forensic application. Nano-hybrids modified EμPAD was also employed for determination of drug in real samples such as human urine. Reported facile lab paper approach integrated with urchin like Ag@ Pd shell nano-hybrids could be well applied for the determination of serum metabolites. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Solution-Based Epitaxial Growth of Magnetically Responsive Cu@Ni Nanowires

    KAUST Repository

    Zhang, Shengmao

    2010-02-23

    An experiment was conducted to show the solution-based epitaxial growth of magnetically responsive Cu@Ni nanowires. The Ni-sheathed Cu nanowires were synthesized with a one-pot approach. 30 mL of high concentration NaOH, Cu(NO3)2. 3H2O, Cu(NO3)2. 3H2O and 0.07-0.30 mL of Ni(NO3)2. 6H 2O aqueous solutions were added into a plastic reactor with a capacity of 50.0 mL. A varying amount of ethylenediamine (EDA) and hydrazine were also added sequentially, followed by thorough mixing of all reagents. The dimension, morphology, and chemical composition of the products were examined with scanning electron microscopy with energy dispersive X-ray spectroscopy. The XPS analysis on the as formed Cu nanowires confirms that there is indeed no nickel inclusion in the nanowires prior to the formation of nickel overcoat, which rules out the possibility of Cu-Ni alloy formation.

  3. Experimental investigation of phase equilibria in the Zr-Cu-Ni ternary system

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Mujin; Wang, Cuiping; Yang, Shuiyuan; Shi, Zhan; Han, Jiajia; Liu, Xingjun [Xiamen Univ. (China). College of Materials and Fujian Provincial Key Lab. of Materials Genome

    2017-08-15

    The phase equilibria in the Zr-Cu-Ni ternary system are investigated combined with X-ray diffraction, electron probe micro-analysis and differential scanning calorimetry. Two isothermal sections of the Zr-Cu-Ni ternary system at 1 000 C and 1 100 C are experimentally established. Most of the binary intermetallic compounds, e.g. Zr{sub 7}Ni{sub 10}, ZrNi, ZrNi{sub 5}, Zr{sub 14}Cu{sub 51}, and Zr{sub 2}Cu{sub 9}, show a remarkable ternary solubility. A new ternary compound named τ{sub 3} (Zr{sub 31.1-30.7} . Cu{sub 28.5-40.3}Ni{sub 40.4-29.0}) is detected at 1 000 C and dissolved at 1 020 C because the nearby large liquid phase field further expands. The newly determined phase equilibria will provide important information for both thermodynamic assessment and alloy design of Zr-based metallic glass.

  4. Studies of the development and characterization of the Cu-Ni-Pt and Cu-Ni-Sn alloys for electro-electronic uses; Estudos do desenvolvimento e caracterizacao das ligas Cu-Ni-Pt e Cu-Ni-Sn para fins eletro-eletronicos

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Luis Carlos Elias da

    2006-07-01

    The Cu and its alloys have different applications in the owed modern society the excellent electric properties, thermal conductivity, resistance to the corrosion and other properties. These applications can be in valves, pipes, pots for absorption of solar energy, radiators for automobiles, current driver, electronic driver, thermostats elements and structural parts of nuclear reactors, as, for example, reels for field toroidal for a reactor of nuclear coalition. The alloys used in nuclear reactors, we can highlight Cu-Be, Cu-Sn and Cu-Pt. Ni and Co frequently are added to the Cu alloys so that the solubility is moved for temperatures more elevated with relationship to the binary systems of Cu-Sn and Cu-Pt. The addition of Ni-Pt or Ni-Sn to the Cu in the same or inferior percentages to 1,5% plus thermomechanical treatments changes the properties of the copper. We studied the electric conductivity and hardness Vickers of the Cu-Ni-Pt and Cu-Ni-Sn and compared with the electrolytic Cu. In the proposed flowcharts, breaking of the obtaining of the ingot, we proceeded with thermo mechanical treatments. (author)

  5. Thermally induced magnetization dynamics of optically excited YIG /Cu /Ni81Fe19 trilayers

    Science.gov (United States)

    Mohamad, H. J.; Shelford, L. R.; Aziz, M.; Al-Jarah, U. A. S.; Al-Saigh, R.; Valkass, R. A. J.; Marmion, S.; Hickey, B. J.; Hicken, R. J.

    2017-10-01

    The response of Y3Fe5O12/Cu /Ni81Fe19 trilayer structures to excitation by a femtosecond laser pulse has been studied in optical pump-probe experiments and compared with the response of Y3Fe5O12 (YIG) and Ni81Fe19 reference samples. The optical pump induces a partial demagnetization of the Ni81Fe19 , a large thermal gradient within the YIG, and temperature differences across the interfaces within the sample stack. When a moderate magnetic field is applied close to normal to the sample plane, so as to quasialign the YIG magnetization with the field and cant the Ni81Fe19 magnetization from the plane, ultrafast demagnetization initiates precession of the Ni81Fe19 magnetization. The transient temperature profile within the samples has been modeled using a one-dimensional finite-element computational model of heat conduction, while the magnetization dynamics are well described by a macrospin solution of the Landau-Lifshitz-Gilbert equation. The precessional response of the Ni81Fe19 layers within the trilayers and the Ni81Fe19 reference sample are very similar for pump fluences of up to 1.5 mJ /c m2 , beyond which irreversible changes to the magnetic properties of the films are observed. These results suggest that the spin Seebeck effect is ineffective in modifying the precessional dynamics of the present YIG /Cu /Ni81Fe19 samples when subject to ultrafast optical excitation.

  6. Comparison of properties and microstructures of Tréfimétaux CuNiBe and Hycon 3HPTM before and after neutron irradiation

    DEFF Research Database (Denmark)

    Singh, B.N.; Edwards, D.J.; Eldrup, Morten Mostgaard

    2000-01-01

    The precipitation strengthened CuNiBe alloys are among the three candidate copper alloys that are being evaluated for application in the first wall, divertor, and limiter components of ITER. Generally, CuNiBe alloys have higher strength but poorerconductivity compared to CuCrZr and Cu-A1_2O_3 all...

  7. Toward hybrid Au nanorods @ M (Au, Ag, Pd and Pt) core-shell heterostructures for ultrasensitive SERS probes

    Science.gov (United States)

    Xie, Xiaobin; Gao, Guanhui; Kang, Shendong; Lei, Yanhua; Pan, Zhengyin; Shibayama, Tamaki; Cai, Lintao

    2017-06-01

    Being able to precisely control the morphologies of noble metallic nanostructures is of essential significance for promoting the surface-enhanced Raman scattering (SERS) effect. Herein, we demonstrate an overgrowth strategy for synthesizing Au @ M (M = Au, Ag, Pd, Pt) core-shell heterogeneous nanocrystals with an orientated structural evolution and highly improved properties by using Au nanorods as seeds. With the same reaction condition system applied, we obtain four well-designed heterostructures with diverse shapes, including Au concave nanocuboids (Au CNs), Au @ Ag crystalizing face central cube nanopeanuts, Au @ Pd porous nanocuboids and Au @ Pt nanotrepangs. Subsequently, the exact overgrowth mechanism of the above heterostructural building blocks is further analysed via the systematic optimiziation of a series of fabrications. Remarkably, the well-defined Au CNs and Au @ Ag nanopeanuts both exhibit highly promoted SERS activity. We expect to be able to supply a facile strategy for the fabrication of multimetallic heterogeneous nanostructures, exploring the high SERS effect and catalytic activities.

  8. X-ray diffraction study of the structure and thermal parameters of the ternary Au-Ag-Pd alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ziya, A.B. [Department of Physics, Bahauddin Zakariya University, Multan-60800 (Pakistan) and Institute of Materials Science, University of Tsukuba, Tsukuba 305-8573 (Japan)]. E-mail: amer_ziya@yahoo.com; Ohshima, K. [Institute of Materials Science, University of Tsukuba, Tsukuba 305-8573 (Japan)

    2006-11-30

    In situ X-ray diffraction experiments were performed on six samples of the ternary Au-Ag-Pd alloys (with A1 structure) having different compositions using a Cu-target. The integrated intensity data obtained in the temperature range of 373-1200K was utilized to determine the lattice parameters and the thermal parameters like Einstein's temperatures ({theta}{sub E}), the mean-square amplitudes (u{sup 2}-bar (T)) and the coefficients of thermal expansion with a high accuracy. The lattice parameter showed a small negative deviation from the Vegard's rule. It is also found that the mean-square amplitudes are independent of the static displacements. The mean-square amplitudes of vibration and the linear thermal expansion follow the classical Gruneisen relationship in these alloys.

  9. Assessing comparative terrestrial ecotoxicity of Cd, Co, Cu, Ni, Pb, and Zn: The influence of aging and emission source

    DEFF Research Database (Denmark)

    Owsianiak, Mikolaj; Holm, Peter E.; Fantke, Peter

    2015-01-01

    H or soil organic carbon, emission source occasionally has an effect on reactivity of Cd, Co, Cu, Ni, Pb and Zn emitted from various anthropogenic sources followed by aging in the soil from a few years to two centuries. The uncertainties in estimating the age prevent definitive conclusions about...

  10. Titanium brazing with mechanically alloyed Ti-Zr-Cu-Ni braze powders

    Energy Technology Data Exchange (ETDEWEB)

    Smith, R.W. [Materials Resources International, Landsdale (United States); Shapiro, A. [Titanium Brazing, Inc., Upper Arlington (United States); Ivanov, E. [Tosoh, SMD, Inc., Columbus, OH (United States)

    2004-07-01

    The paper reviews the results of braze trials with Ti-Zr-Cu-Ni braze alloy powders. The work presented is based on the braze assembly of titanium alloys being considered for lightweight heat exchangers for aircraft applications. The report reviews the braze coupon tests, showing joint structures, braze filler metal structures as well as reports on local and overall composition of the braze powders and the joints. Various braze cycles are evaluated and selected comparisons are made between mechanically alloyed powders and prealloyed (gas atomized) braze filler metals. SEM, EDAX, and microprobe are reported for joints made from C.P. titanium (ASTM Grade 1 and Ti-6Al-4V) and Timet {sup registered} Alloy 21S. (orig.)

  11. Effective atomic numbers for CoCuNi alloys using transmission experiments

    Energy Technology Data Exchange (ETDEWEB)

    Icelli, Orhan [Department of Physics Education, Education Faculty of Erzincan, Atatuerk University, Erzincan (Turkey)]. E-mail: orhan_icelli@hotmail.com; Erzeneoglu, Salih [Department of Physics, Faculty of Sciences, Atatuerk University, Erzurum (Turkey); Karahan, I.H. [Department of Physics, Sciences Faculty of Kilis, Gaziantes University, Kilis (Turkey); Cankaya, Gueven [Department of Physics, Faculty of Sciences, Gaziosmanpasa University, Tokat (Turkey)

    2005-04-01

    Effective atomic numbers for CuCoNi alloys against changing Ni contents were measured in the X-ray energy range from 15.746 to 40.930 keV. The gamma rays emitted a {sup 241}Am point source have been send on absorbers to be used transmission arrangement. The X-rays were counted by a Si(Li) detector with a resolution of 160 eV at 5.9 keV. The compositions of the Ni films were determined to be 0.03, 0.47, 0.62, 1.23, 1.22 and 1.6 by a scanning electron microscopy in CuCoNi alloys prepared against changing Ni contents. CoCuNi alloy films were prepared with an electrodeposition technique. Also, the total effective atomic numbers of each alloy were estimated using mixture rule. The measured values were compared with estimated values for alloys.

  12. Effect of Age-Hardening Treatment on Microstructure and Sliding Wear-Resistance Performance of WC/Cu-Ni-Mn Composite Coatings

    Science.gov (United States)

    Liu, Jun; Yang, Shuai; Liu, Kai; Gui, Chibin; Xia, Weisheng

    2017-06-01

    The Cu-Ni-Mn alloy-based hardfacing coatings reinforced by WC particles (WC/Cu-Ni-Mn) were deposited on a steel substrate by a manual oxy-acetylene weld hardfacing method. A sound interfacial junction was formed between the WC particles and the Cu-Ni-Mn alloy metal matrix binder even after the age-hardening treatment. The friction and wear behavior of the hardfacing coatings was investigated. With the introduction of WC particles, the sliding wear resistance of the WC/Cu-Ni-Mn hardfacing coatings was sharply improved: more than 200 times better than that of the age-hardening-treated Cu-Ni-Mn alloy coating. The sliding wear resistances of the as-deposited and the age-hardening-treated WC/Cu-Ni-Mn hardfacing coatings were 1.83 and 2.26 times higher than that of the commercial Fe-Cr-C hardfacing coating, which is mainly ascribed to the higher volume fraction of carbide reinforcement. Owing to the precipitation of the NiMn secondary phase in the Cu-Ni-Mn metal matrix, the age-hardening-treated coating had better wear resistance than that of the as-deposited coating. The main sliding wear mechanisms of the age-hardening-treated coatings are adhesion and abrasion.

  13. Pd-BISMUTHOTELLURIDES and Other Tellurides from Some Cu-Ni-PGE Deposits, Eastern Desert, Egypt

    Science.gov (United States)

    Helmy, H. M.

    2003-04-01

    Pd-bismuthotellurides and other tellurides are described from three Cu-Ni-PGE deposits in the Eastern Desert, Egypt: Abu Swayl, Genina Gharbia, Gabbro Akarem. The deposits are hosted in Late Precambrian mafic-ultramafic rocks and have different geologic histories. The Abu Swayel deposit occurs in conformable, lens-like mafic-ultramafic rocks in metasediments. Mineralization and host rocks are metamorphosed (amphibolite facies; 550-650ºC, 4-5 kbar) and syn-metamorphically sheared. Metamorphism and associated fluid regimes resulted in remobilization and transport of Cu-sulfides and PGE, and development of hydrosilicates. Michenerite, merenskyite, Pd-Bi-melonite, (NiPdBi)Te2, melonite, hessite, altaite and joséite-B occur as inclusions in mobilized sulfides and along cracks in garnet and plagioclase. The Genina Gharbia and Gabbro Akarem deposits are hosted in concentrically zoned, Alaskan-type, complexes; neither is metamorphosed. At Genina Gharbia, ore forms either disseminations in peridotite or massive patches in hornblende-pyroxenite in the vicinity of metasediments. Important petrographic features are a dominance of hornblende, biotite and chlorapatite and alteration of plagioclase to epidote. Disseminated and network sulfide ores are dominated by po, pn, cp and minor py; accessories are cobaltite, molybdenite and valleriite. Sulfide textures and host rock petrography suggest a prolonged late-magmatic hydrothermal event. Michenerite, merenskyite, Pd-Bi-melonite, altaite, hessite, tsumoite and native-Te are mainly present at sulfide-silicate contacts. The Gabbro Akarem deposit is hosted in dunite pipes where net-textured and massive sulfides are associated with spinel and Cr-magnetite. Michenerite, merenskyite, Pd-Bi-melonite and hessite occur mainly as inclusions in sulfides. Typical magmatic textures indicate the limited role of late- and post-magmatic hydrothermal processes. Different geological history of the different deposits enables examination of the

  14. Fractionation of Cd, Cu, Ni, Pb, and Zn in floodplain soils from Egypt, Germany and Greece

    Directory of Open Access Journals (Sweden)

    Shaheen S. M.

    2013-04-01

    Full Text Available Trace elements are potentially toxic to human life and the environment. Element toxicity depends on chemical associations in soils. Therefore, determining the chemical form of an element in soils is important to evaluate its mobility and bioavailability. Initial soil development in river floodplains influences soil properties, processes and therefore behavior of trace elements. In this study, three different floodplain soils sampled at three rivers (Nile/Egypt, Elbe/Germany and Penios/Greece were used to link soil development and properties to the geochemical fractions and mobility of some trace elements. Sequential extraction was used to fractionate five trace elements (Cd, Cu, Ni, Pb and Zn into five operationally defined groups: water soluble + exchangeable, carbonate, Fe-Mn oxide, organic, and residual. German soil showed the highest total concentration of the studied elements (except Ni. The Greek soil had the greatest amount of Ni. The residual fraction was the abundant pool for the studied elements examined in the Egyptian and Greek soils while the non-residual fraction was the dominant pool for all elements in the German soil. A significant amount (71- 94% of all elements was present in German soil in the potentially available fraction: non-residual fraction, while the amount of this fraction ranged between 9 and 39 % in Greek soil and between 9 and 34 % in Egyptian soil. These suggest that the potential availability of the studied trace elements was extremely high in German soil compared to the Egyptian and Greek soil. In the German soil, most of the non-residual Cd, Ni and Zn were bounded with the Fe-Mn oxide fraction, while Cu and Pb distributed in the organic fraction. While in the Egyptian and Greek soils Fe-Mn oxide fraction was the abundant pool for the studied elements except for Cd, in which the exchangeable and the carbonate fractions had the greatest amount of Cd. Assuming that mobility and bioavailability of these elements

  15. Response of Pinus halepensis Mill. seedlings to biosolids enriched with Cu, Ni and Zn in three Mediterranean forest soils.

    Science.gov (United States)

    Fuentes, David; Disante, Karen B; Valdecantos, Alejandro; Cortina, Jordi; Ramón Vallejo, V

    2007-01-01

    We investigated the response of Pinus halepensis seedlings to the application of biosolids enriched with Cu, Ni and Zn on three Mediterranean forest soils under semiarid conditions. One-year-old seedlings were planted in lysimeters on soils developed from marl, limestone and sandstone which were left unamended, amended with biosolids, or amended with biosolids enriched in Cu, Ni and Zn. Enriched biosolids increased plant heavy metal concentration, but always below phytotoxic levels. Seedlings receiving unenriched biosolids showed a weak reduction in Cu and Zn concentration in needles, negatively affecting physiological status during drought. This effect was alleviated by the application of enriched sludge. Sewage sludge with relatively high levels of Cu, Zn and Ni had minor effects on plant performance on our experimental conditions. Results suggest that micronutrient limitations in these soils may be alleviated by the application of biosolids with a higher Cu, Zn and Ni content than those established by current regulations.

  16. Photocatalytic Degradation of DIPA Using Bimetallic Cu-Ni/TiO2 Photocatalyst under Visible Light Irradiation

    Directory of Open Access Journals (Sweden)

    Nadia Riaz

    2014-01-01

    Full Text Available Bimetallic Cu-Ni/TiO2 photocatalysts were synthesized using wet impregnation (WI method with TiO2 (Degussa-P25 as support and calcined at different temperatures (180, 200, and 300°C for the photodegradation of DIPA under visible light. The photocatalysts were characterized using TGA, FESEM, UV-Vis diffuse reflectance spectroscopy, fourier transform infrared spectroscopy (FTIR and temperature programmed reduction (TPR. The results from the photodegradation experiments revealed that the Cu-Ni/TiO2 photocatalysts exhibited much higher photocatalytic activities compared to bare TiO2. It was found that photocatalyst calcined at 200°C had the highest photocatalyst activities with highest chemical oxygen demand (COD removal (86.82%. According to the structural and surface analysis, the enhanced photocatalytic activity could be attributed to its strong absorption into the visible region and high metal dispersion.

  17. An X-ray absorption spectroscopy investigation of the local atomic structure in Cu-Ni-Si alloy after severe plastic deformation and ageing

    Science.gov (United States)

    Azzeddine, H.; Harfouche, M.; Hennet, L.; Thiaudiere, D.; Kawasaki, M.; Bradai, D.; Langdon, T. G.

    2015-08-01

    The local atomic structure of Cu-Ni-Si alloy after severe plastic deformation (SPD) processing and the decomposition of supersaturated solid solution upon annealing were investigated by means of X-ray absorption spectroscopy. The coordination number and interatomic distances were obtained by analyzing experimental extend X-ray absorption fine structure data collected at the Ni K-edge. Results indicate that the environment of Ni atoms in Cu-Ni-Si alloy is strongly influenced by the deformation process. Moreover, ageing at 973 K affects strongly the atomic structure around the Ni atoms in Cu-Ni-Si deformed by equal channel angular pressing and high pressure torsion. This influence is discussed in terms of changes and decomposition features of the Cu-Ni-Si solid solution.

  18. Investigation of optical properties of Cu/Ni multilayer nanowires embedded in etched ion-track template

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Lu [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Yao, Huijun, E-mail: Yaohuijun@impcas.ac.cn [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Duan, Jinglai; Chen, Yonghui [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Lyu, Shuangbao [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Maaz, Khan [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Nanomaterials Research Group, Physics Division, PINSTECH, Nilore 45650, Islamabad (Pakistan); Mo, Dan [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Liu, Jie, E-mail: J.Liu@impcas.ac.cn [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China); Sun, Youmei; Hou, Mingdong [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)

    2016-12-01

    Graphical abstract: The schematic diagram of measurement of extinction spectra of Cu/Ni multilayer nanowire arrays embedded in the template after removing the gold/copper substrate. - Highlights: • The optical properties of Cu/Ni multilayer nanowire arrays were first investigated by UV/Vis/NIR spectrometer and it was confirmed that the extinction peaks strongly related to the periodicity of the multilayer nanowire. • The Ni segment was thought as a kind of impurity which can change the surface electron distribution and thereby the extinction peaks of nanowire. • Current work supplied the clear layer thickness information of Cu and Ni in Cu/Ni multilayer nanowire with TEM and EDS line-scan profile analysis. - Abstract: For understanding the interaction between light and noble/magnetism multilayer nanowires, Cu/Ni multilayer nanowires are fabricated by a multi-potential step deposition technique in etched ion-track polycarbonate template. The component and the corresponding layer thickness of multilayer nanowire are confirmed by TEM and EDS line-scan analysis. By tailoring the nanowire diameter, the Cu layer thickness and the periodicity of the nanowire, the extinction spectral of nanowire arrays exhibit an extra sensitivity to the change of structural parameters. The resonance wavelength caused by surface plasmon resonance increases obviously with increasing the nanowire diameter, the Cu layer thickness and the periodicity. The observations in our work can be explained by the “impurity effect” and coupled effect and can also be optimized for developing optical devices based on multilayer nanowires.

  19. Realization of Red Plasmon Shifts up to ∼900 nm by AgPd-Tipping Elongated Au Nanocrystals.

    Science.gov (United States)

    Zhu, Xingzhong; Yip, Hang Kuen; Zhuo, Xiaolu; Jiang, Ruibin; Chen, Jianli; Zhu, Xiao-Ming; Yang, Zhi; Wang, Jianfang

    2017-10-04

    The synthesis of metal nanostructures with plasmon wavelengths beyond ∼1000 nm is strongly desired, especially for those with small sizes. Herein we report on a AgPd-tipping process on Au nanobipyramids with the resultant red plasmon shifts reaching up to ∼900 nm. The large red plasmon shifts are ascribed to the deposition of the metal at the tips of Au nanobipyramids, which is verified by electrodynamic simulations. The method has been successfully applied to Au nanobipyramids and nanorods with different longitudinal dipolar plasmon wavelengths, demonstrating that the plasmon wavelengths of these Au nanocrystals can be extended to the entire near-infrared region. Pt can also induce the tipping on Au nanobipyramids and nanorods to realize red plasmon shifts, suggesting the generality of our approach. We have further shown that the metal-tipped Au nanobipyramids possess a high photothermal conversion efficiency and good photothermal therapy performance. This study opens up a route to the construction of Au nanostructures with plasmon resonance in a broad spectral region for plasmon-enabled technological applications.

  20. Room temperature hydrogen generation from hydrolysis of ammonia-borane over an efficient NiAgPd/C catalyst

    KAUST Repository

    Hu, Lei

    2014-12-01

    NiAgPd nanoparticles are successfully synthesized by in-situ reduction of Ni, Ag and Pd salts on the surface of carbon. Their catalytic activity was examined in ammonia borane (NH3BH3) hydrolysis to generate hydrogen gas. This nanomaterial exhibits a higher catalytic activity than those of monometallic and bimetallic counterparts and a stoichiometric amount of hydrogen was produced at a high generation rate. Hydrogen production rates were investigated in different concentrations of NH3BH3 solutions, including in the borates saturated solution, showing little influence of the concentrations on the reaction rates. The hydrogen production rate can reach 3.6-3.8 mol H2 molcat -1 min-1 at room temperature (21 °C). The activation energy and TOF value are 38.36 kJ/mol and 93.8 mol H2 molcat -1 min-1, respectively, comparable to those of Pt based catalysts. This nanomaterial catalyst also exhibits excellent chemical stability, and no significant morphology change was observed from TEM after the reaction. Using this catalyst for continuously hydrogen generation, the hydrogen production rate can be kept after generating 6.2 L hydrogen with over 10,000 turnovers and a TOF value of 90.3 mol H2 molcat -1 min-1.

  1. Multilevel programming in Cu/NiO y /NiO x /Pt unipolar resistive switching devices

    Science.gov (United States)

    Sarkar, P. K.; Bhattacharjee, S.; Barman, A.; Kanjilal, A.; Roy, A.

    2016-10-01

    The application of a NiO y /NiO x bilayer in resistive switching (RS) devices with x > y was studied for its ability to achieve reliable multilevel cell (MLC) characteristics. A sharp change in resistance brought about by sweeping the voltage, along with an improved on/off ratio (>103) and endurance (104) were achieved in the bilayer structure as compared to the single NiO x layer devices. Moreover, it was found that nonvolatile and stable resistance levels, especially the multiple low-resistance states of Cu/NiO y /NiO x /Pt memory devices, could be controlled by varying the compliance current. All the multilevel resistance states of the Cu/NiO y /NiO x /Pt bilayer devices were stable for up to 500 consecutive dc switching cycles, as compared to the Cu/NiO x /Pt single layer devices. The temperature-dependent variation of the high and low resistance states of both the bilayer and single layer devices was further investigated to elucidate the charge conduction mechanism. Finally, based on a detailed analysis of the experimental results, comparisons of the possible models for RS in bilayer and single layer memory devices have also been discussed.

  2. Response of Pinus halepensis Mill. seedlings to biosolids enriched with Cu, Ni and Zn in three Mediterranean forest soils

    Energy Technology Data Exchange (ETDEWEB)

    Fuentes, David [Fundacion CEAM, Universidad de Alicante, Ap 99, 03080 Alicante (Spain)]. E-mail: david.fuentes@ua.es; Disante, Karen B. [Dept. d' Ecologia, Universitat d' Alacant, Ap 99, 03080 Alicante (Spain)]. E-mail: kb.disante@ua.es; Valdecantos, Alejandro [Fundacion CEAM, Universidad de Alicante, Ap 99, 03080 Alicante (Spain) and Dept. Ecosistemas Agroforestales (EPS Gandia), Universidad Politecnica de Valencia. Ctra. Nazaret-Oliva s/n. 46730 Gandia, Valencia (Spain)]. E-mail: a.valdecantos@ua.es; Cortina, Jordi [Dept. d' Ecologia, Universitat d' Alacant, Ap 99, 03080 Alicante (Spain)]. E-mail: jordi@ua.es; Ramon Vallejo, V. [Fundacion CEAM, Universidad de Alicante, Ap 99, 03080 Alicante (Spain)]. E-mail: ramonv@ceam.es

    2007-01-15

    We investigated the response of Pinus halepensis seedlings to the application of biosolids enriched with Cu, Ni and Zn on three Mediterranean forest soils under semiarid conditions. One-year-old seedlings were planted in lysimeters on soils developed from marl, limestone and sandstone which were left unamended, amended with biosolids, or amended with biosolids enriched in Cu, Ni and Zn. Enriched biosolids increased plant heavy metal concentration, but always below phytotoxic levels. Seedlings receiving unenriched biosolids showed a weak reduction in Cu and Zn concentration in needles, negatively affecting physiological status during drought. This effect was alleviated by the application of enriched sludge. Sewage sludge with relatively high levels of Cu, Zn and Ni had minor effects on plant performance on our experimental conditions. Results suggest that micronutrient limitations in these soils may be alleviated by the application of biosolids with a higher Cu, Zn and Ni content than those established by current regulations. - Biosolid-borne Cu, Ni and Zn did not show negative effects on Pinus halepensis seedlings performance after application on three Mediterranean forest soils.

  3. Typical failures of CuNi 90/10 seawater tubing systems and how to avoid them

    Energy Technology Data Exchange (ETDEWEB)

    Schleich, Wilhelm [Technical Advisory Service, KM Europa Metal AG, Klosterstr. 29, 49074 Osnabrueck (Germany)

    2004-07-01

    For many decades, copper-nickel alloy CuNi 90/10 (UNS C70600) has extensively been used as a piping material for seawater systems in shipbuilding, offshore, and desalination industries. Attractive characteristics of this alloy combine excellent resistance to uniform corrosion, remarkable resistance to localised corrosion in chlorinated seawater, and higher erosion resistance than other copper alloys and steel. Furthermore, CuNi 90/10 is resistant to biofouling providing various economic benefits. In spite of the appropriate properties of the alloy, instances of failure have been experienced in practice. The reasons are mostly attributed to the composition and production of CuNi 90/10 products compounds, occurrence of erosion-corrosion and corrosion damage in polluted waters. This paper covers important areas which have to be considered to ensure successful application of the alloy for seawater tubing. For this purpose, the optimum and critical operating conditions are evaluated. It includes metallurgical, design and fabrication considerations. For the prevention of erosion-corrosion, the importance of hydrodynamics is demonstrated. In addition, commissioning, shut-down and start-up measures are compiled that are necessary for the establishment and re-establishment of the protective layer. (author)

  4. Phase-Contact Engineering in Mono- and Bimetallic Cu-Ni Co-catalysts for Hydrogen Photocatalytic Materials.

    Science.gov (United States)

    Muñoz-Batista, Mario J; Motta Meira, Debora; Colón, Gerardo; Kubacka, Anna; Fernández-García, Marcos

    2018-01-26

    Understanding how a photocatalyst modulates its oxidation state, size, and structure during a photocatalytic reaction under operando conditions is strongly limited by the mismatch between (catalyst) volume sampled by light and, to date, the physicochemical techniques and probes employed to study them. A synchrotron micro-beam X-ray absorption spectroscopy study together with the computational simulation and analysis (at the X-ray cell) of the light-matter interaction occurring in powdered TiO2 -based monometallic Cu, Ni and bimetallic CuNi catalysts for hydrogen production from renewables was carried out. The combined information unveils an unexpected key catalytic role involving the phase contact between the reduced and oxidized non-noble metal phases in all catalysts and, additionally, reveals the source of the synergistic Cu-Ni interaction in the bimetallic material. The experimental method is applicable to operando studies of a wide variety of photocatalytic materials. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Room-temperature synthesis of three-dimensional porous ZnO@CuNi hybrid magnetic layers with photoluminescent and photocatalytic properties.

    Science.gov (United States)

    Guerrero, Miguel; Zhang, Jin; Altube, Ainhoa; García-Lecina, Eva; Roldan, Mònica; Baró, Maria Dolors; Pellicer, Eva; Sort, Jordi

    2016-01-01

    A facile synthetic approach to prepare porous ZnO@CuNi hybrid films is presented. Initially, magnetic CuNi porous layers (consisting of phase separated CuNi alloys) are successfully grown by electrodeposition at different current densities using H2 bubbles as a dynamic template to generate the porosity. The porous CuNi alloys serve as parent scaffolds to be subsequently filled with a solution containing ZnO nanoparticles previously synthesized by sol-gel. The dispersed nanoparticles are deposited dropwise onto the CuNi frameworks and the solvent is left to evaporate while the nanoparticles impregnate the interior of the pores, rendering ZnO-coated CuNi 3D porous structures. No thermal annealing is required to obtain the porous films. The synthesized hybrid porous layers exhibit an interesting combination of tunable ferromagnetic and photoluminescent properties. In addition, the aqueous photocatalytic activity of the composite is studied under UV-visible light irradiation for the degradation of Rhodamine B. The proposed method represents a fast and inexpensive approach towards the implementation of devices based on metal-semiconductor porous systems, avoiding the use of post-synthesis heat treatment steps which could cause deleterious oxidation of the metallic counterpart, as well as collapse of the porous structure and loss of the ferromagnetic properties.

  6. Cu-Ni nanowire-based TiO{sub 2} hybrid for the dynamic photodegradation of acetaldehyde gas pollutant under visible light

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Shuying [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); University of Chinese Academy of Sciences, 19 Yuquan Road, Beijing 100049 (China); Xie, Xiaofeng, E-mail: xxfshcn@163.com [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Sheng-Chieh [College of Science and Engineering, University of Minnesota, Minneapolis, MN 55455 (United States); Tong, Shengrui [Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Lu, Guanhong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Pui, David Y.H. [College of Science and Engineering, University of Minnesota, Minneapolis, MN 55455 (United States); Sun, Jing [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China)

    2017-06-30

    Graphical abstract: One-dimensional Cu-Ni bimetallic nanowires were introduced into TiO{sub 2}-based matrix to enhance their photocatalysis efficiency and expand their light absorption range. - Highlights: • Cu-Ni nanowire-based TiO{sub 2} hybrid photocatalyst. • One-dimensional electron pathways and surface plasmon resonance effects. • Dynamic photodegradation of acetaldehyde gas pollutant. - Abstract: One-dimensional bimetallic nanowires were introduced into TiO{sub 2}-based matrix to enhance their photocatalysis efficiency and expand their light absorption range in this work. Recently, metal nanowires have attracted many attention in photocatalyst research fields because of their favorable electronic transmission properties and especially in the aspect of surface plasmon resonance effects. Moreover, Cu-Ni bimetallic nanowires (Cu-Ni NWs) have shown better chemical stability than ordinary monometallic nanowires in our recent works. Interestingly, it has been found that Ni sleeves of the bimetallic nanowires also can modify the Schottky barrier of interface between TiO{sub 2} and metallic conductor, so that be beneficial to the separation of photogenerated carriers in the Cu-Ni/TiO{sub 2} network topology. Hence, a novel heterostructured photocatalyst composed of Cu-Ni NWs and TiO{sub 2} nanoparticles (NPs) was fabricated by one-step hydrolysis approach to explore its photocatalytic performance. TEM and EDX mapping images of this TiO{sub 2} NPs @Cu-Ni NWs (TCN) hybrid displayed that Cu-Ni NWs were wrapped by compact TiO{sub 2} layer and retained the one-dimensional structure in matrix. In experiments, the photocatalytic performance of the TCN nanocomposite was significantly enhanced comparing to pure TiO{sub 2}. Acetaldehyde, as a common gas pollutant in the environment, was employed to evaluate the photodegradation efficiency of a series of TCN nanocomposites under continuous feeding. The TCN exhibited excellent potodegradation performance, where the

  7. EVALUATION OF FLY ASHES FOR THE REMOVAL OF CU, NI AND CD FROM ACIDIC WATERS

    Directory of Open Access Journals (Sweden)

    BEGOÑA FERNÁNDEZ PÉREZ

    2010-01-01

    Full Text Available La presencia de sulfuros en la mayoría de los residuos mineros y la subsiguiente formación de los drenajes ácidos de mina (AMD ha sido ampliamente reconocida como uno de los grandes problemas medioambientales actuales. Las aguas procedentes de las minas abandonadas, con miles de metros cúbicos de residuos dispersos en escombreras y balsas mineras, se ven afectadas por este tipo de contaminación caracterizada por su acidez alto contenido en sulfatos y metales pesados como el Fe, Mn, Al, Cu, Ni, y Cd. Este estudio fue diseñado para evaluar el efecto del uso de cenizas volantes procedentes de centrales eléctricas como un neutralizador de las aguas ácidas resultantes de este tipo de instalaciones abandonadas. En este trabajo, y debido a la heterogeneidad de los contaminantes presentes en dicho residuo hemos estudiado la eliminación del Ni, Cu y Cd. Para ello se estudiaron diferentes parámetros: la concentración de metal y el pH de la solución a tratar, el tiempo de reacción y la densidad de pulpa. Las cenizas volantes se pueden utilizar como agentes de neutralización o fijación. Su utilización en contacto con AMD permite aumentar la alcalinidad y el pH. Esto dará lugar a la precipitación de los hidróxidos metálicos correspondientes.

  8. Metamorphic degassing of carbonates in the contact aureole of the Aguablanca Cu -Ni -PGE deposit, Spain

    Science.gov (United States)

    Ganino, Clément; Arndt, Nicholas T.; Chauvel, Catherine; Tornos, Fernando

    2014-09-01

    Analysis of magmatic and sedimentary rocks of several large igneous provinces has demonstrated that the release of gas during plutonic-metamorphic processes may be linked to global climate change and mass extinctions. Aguablanca, one of the largest Cu-Ni-PGE deposits in Europe, formed during the Variscan orogeny when a mafic magma intruded limestones and shales, creating a contact aureole composed of marble, skarn and hornfels. Our petrological and geochemical investigation of the aureole provides evidence that a combination of the two processes led to the formation of the ore deposit: The assimilation of terrigenous sediments supplied S to the magma while the assimilation of carbonates changed the oxygen fugacity and decreased the solubility of sulfur in the magma. The metamorphic assemblages in the contact aureole are directly related to heterogeneity of the protolith and particularly to the original proportions of calcite and clay. We modeled carbon dioxide degassing during contact metamorphism and showed that pure limestone is relatively unproductive because of its high reaction temperature. The presence of clay, however, leads to the formation of calc-silicates and significantly enhances CO2 degassing. Our estimations suggest that degassing of the Aguablanca contact aureole released about 74.8 Mt of CO2, a relatively low volume that we attribute to the composition of the host rock, mainly a pure limestone. A far larger volume of carbon dioxide was emitted by the contact metamorphism of dolostones in the contact aureole of Panzhihua (part of Emeishan large igneous province, SW China). We propose that the level of emission of carbon dioxide depends strongly on the nature of the protolith and has to be considered when predicting environmental impact during the emplacement of large igneous provinces.

  9. CuNi NPs supported on MIL-101 as highly active catalysts for the hydrolysis of ammonia borane

    Science.gov (United States)

    Gao, Doudou; Zhang, Yuhong; Zhou, Liqun; Yang, Kunzhou

    2018-01-01

    The catalysts containing Cu, Ni bi-metallic nanoparticles were successfully synthesized by in-situ reduction of Cu2+ and Ni2+ salts into the highly porous and hydrothermally stable metal-organic framework MIL-101 via a simple liquid impregnation method. When the total amount of loading metal is 3 × 10-4 mol, Cu2Ni1@MIL-101 catalyst shows higher catalytic activity comparing to CuxNiy@MIL-101 with different molar ratio of Cu and Ni (x, y = 0, 0.5, 1.5, 2, 2.5, 3). Cu2Ni1@MIL-101 catalyst has the highest catalytic activity comparing to mono-metallic Cu and Ni counterparts and pure bi-metallic CuNi nanoparticles in hydrolytic dehydrogeneration of ammonia borane (AB) at room temperature. Additionally, in the hydrolysis reaction, the Cu2Ni1@MIL- 101 catalyst possesses excellent catalytic performances, which exhibit highly catalytic activity with turn over frequency (TOF) value of 20.9 mol H2 min-1 Cu mol-1 and a very low activation energy value of 32.2 kJ mol-1. The excellent catalytic activity has been successfully achieved thanks to the strong bi-metallic synergistic effects, uniform distribution of nanoparticles and the bi-functional effects between CuNi nanoparticles and the host of MIL-101. Moreover, the catalyst also displays satisfied durable stability after five cycles for the hydrolytically releasing H2 from AB. The non-noble metal catalysts have broad prospects for commercial applications in the field of hydrogen-stored materials due to the low prices and excellent catalytic activity.

  10. The Adsorption of Pb, Zn, Cu, Ni, and Cd by Modified Ligand in a Single Component Aqueous Solution: Equilibrium, Kinetic, Thermodynamic, and Desorption Studies

    Directory of Open Access Journals (Sweden)

    E. Igberase

    2017-01-01

    Full Text Available In this investigation, an amino functionalized adsorbent was developed by grafting 4-aminobenzoic acid onto the backbone of cross-linked chitosan beads. The 3 sets of beads including chitosan (CX, glutaraldehyde cross-linked chitosan (CCX, and 4-aminobenzoic acid grafted cross-linked chitosan (FGCX were characterized by FTIR, XRD, SEM, and TGA. The water content and amine concentration of FGCX were determined. The effect of adsorption parameters was studied and the optimum was used for further studies. Equilibrium data was obtained from the adsorption experiment carried out at different initial concentration; the data were applied in isotherm, thermodynamics, and kinetic studies. The Langmuir and Dubinin-Kaganer-Radushkevich (DKR models were successful in describing the isotherm data for the considered metal ions while the Freundlich and Temkin model fit some of the considered metal ions. Pseudo-second-order and intraparticle model described the kinetic data quite well. Thermodynamic parameters such as Gibb’s free energy change (ΔGo, enthalpy change (ΔHo, and entropy change (ΔSo were calculated and the results showed that the adsorption of Pb, Cu, Ni, Zn, and Cd ions onto FGCX is spontaneous and endothermic in nature. Regeneration of the spent adsorbent was efficient for the considered metal ions.

  11. The Adsorption of Pb, Zn, Cu, Ni, and Cd by Modified Ligand in a Single Component Aqueous Solution: Equilibrium, Kinetic, Thermodynamic, and Desorption Studies

    Science.gov (United States)

    Osifo, P.; Ofomaja, A.

    2017-01-01

    In this investigation, an amino functionalized adsorbent was developed by grafting 4-aminobenzoic acid onto the backbone of cross-linked chitosan beads. The 3 sets of beads including chitosan (CX), glutaraldehyde cross-linked chitosan (CCX), and 4-aminobenzoic acid grafted cross-linked chitosan (FGCX) were characterized by FTIR, XRD, SEM, and TGA. The water content and amine concentration of FGCX were determined. The effect of adsorption parameters was studied and the optimum was used for further studies. Equilibrium data was obtained from the adsorption experiment carried out at different initial concentration; the data were applied in isotherm, thermodynamics, and kinetic studies. The Langmuir and Dubinin-Kaganer-Radushkevich (DKR) models were successful in describing the isotherm data for the considered metal ions while the Freundlich and Temkin model fit some of the considered metal ions. Pseudo-second-order and intraparticle model described the kinetic data quite well. Thermodynamic parameters such as Gibb's free energy change (ΔGo), enthalpy change (ΔHo), and entropy change (ΔSo) were calculated and the results showed that the adsorption of Pb, Cu, Ni, Zn, and Cd ions onto FGCX is spontaneous and endothermic in nature. Regeneration of the spent adsorbent was efficient for the considered metal ions. PMID:28607557

  12. High strain rate sensitivity of hardness in quinary Ti-Zr-Hf-Cu-Ni high entropy metallic glass thin films

    Science.gov (United States)

    Zhao, Shaofan; Wang, Haibin; Xiao, Lin; Guo, Nan; Zhao, Delin; Yao, Kefu; Chen, Na

    2017-10-01

    Quinary Ti-Zr-Hf-Cu-Ni high-entropy metallic glass thin films were produced by magnetron sputter deposition. Nanoindentation tests indicate that the deposited film exhibits a relatively large hardness of 10.4±0.6 GPa and a high elastic modulus of 131±11 GPa under the strain rate of 0.5 s-1. Specifically, the strain rate sensitivity of hardness measured for the thin film is 0.05, the highest value reported for metallic glasses so far. Such high strain rate sensitivity of hardness is likely due to the high-entropy effect which stabilizes the amorphous structure with enhanced homogeneity.

  13. Effect of Temperature on the Galvanic Corrosion of Cu-Ni Alloy/High Strength Steel in Seawater

    Directory of Open Access Journals (Sweden)

    Wang Chun Li

    2016-01-01

    Full Text Available The galvanic corrosion behavior of Cu-Ni Alloy(B10/high strength steel (921A has been studied using a zero-resistance ammeter (ZRA in seawater at different temperatures. As well as it was systemically investigated by weight loss measurements, electrochemical methods and scanning electron microscope.Results showed 921A acts as the anode and B10 act as the cathodes. The effect of temperature on the galvanic corrosion is important, the corrosion rate became higher with the temperature increased.

  14. Influence of Activated Carbon Particles on Intermetallic Compound Growth Mechanism in Sn-Cu-Ni Composite Solder

    Directory of Open Access Journals (Sweden)

    Ramli M.I.I.

    2016-01-01

    Full Text Available The influence of Activated Carbon (AC particles on mechanical properties of Sn-Cu-Ni-xAC solder joint was investigated. Five different Activated Carbon (AC percentage addition (0 wt. %, 0.25 wt. %, 0.5 wt. %, 0.75 wt. %, and 1.0 wt. % were prepared via powder metallurgy (PM technique. Interfacial IMC thickness measurement and shear strength results showed that with thinner IMC layer (by increasing amount of wt.% of AC, the higher the shear strength of the joint. It is believed that the AC particles suppresses the interfacial IMC growth and thus improves the shear strength.

  15. Influencia de la temperatura en el endurecimiento de la aleación CuNiSiCr

    OpenAIRE

    Feloy, Lucas E.; Maffia,Ernesto Gustavo; Tovio, Daniel O.; González, Alfredo Carlos

    2011-01-01

    A menudo, en la manufactura de materiales industriales están involucrados proceso termomecánicos para lograr formas determinadas. Estos procesos utilizan secuencias de deformaciones en frío y recocidos para obtener propiedades ajustadas a las solicitaciones del servicio. El siguiente trabajo se basa en el estudio del proceso de endurecimiento por precipitación de una aleación de CuNiSiCr para alcanzar la mejor combinación de propiedades mecánicas. Para ello, dicha aleación fue solubilizada y ...

  16. Thermally evaporated indium-free, transparent, flexible SnO2/AgPdCu/SnO2 electrodes for flexible and transparent thin film heaters

    OpenAIRE

    Doo-Hee Kim; Kyung-Su Cho; Han-Ki Kim

    2017-01-01

    We investigated the characteristics of themally evaporated SnO2/Ag-Pd-Cu (APC)/SnO2 multilayer films for applications as damage-free, indium-free, flexible, and transparent electrodes for high performance flexible and transparent thin film heaters (TFHs). The top and bottom SnO2 layers and APC interlayer were prepared by a multi-source evaporation process, and the effect of the thickness of each layer on the resistivity, optical transmittance, and mechanical flexibility of the SnO2/APC/SnO2 e...

  17. Removal of As, Cd, Cu, Ni, Pb, and Zn from a highly contaminated industrial soil using surfactant enhanced soil washing

    Science.gov (United States)

    Torres, Luis G.; Lopez, Rosario B.; Beltran, Margarita

    Surfactant enhanced soil washing (SESW) was applied to an industrial contaminated soil. A preliminary characterization of the soil regarding the alkaline-earth metals, Na, K, Ca and Mg took values of 2866, 2036, 2783 and 4149 mg/kg. The heavy metals As, Cd, Cu, Pb, Ni and Zn, had values of 4019, 14, 35582, 70, 2603, and 261 mg/kg, respectively. When using different surfactants, high removal of Cu, Ni and Zn were found, and medium removals for Pb, As and Cd. In the case of these three metals, tap water removed more than the surfactant solutions, except for the case of As. There were surfactants with average removals (this is, the removal for all the metals studied) of 67.1% (Tween 80), 64.9% (Surfacpol 14104) and 61.2% (Emulgin W600). There were exceptional removals using Texapon N-40 (83.2%, 82.8% and 86.6% for Cu, Ni and Zn), Tween 80 (85.9, 85.4 and 81.5 for Cd, Zn and Cu), Polafix CAPB (79%, 83.2% and 49.7% for Ni, Zn and As). The worst results were obtained with POLAFIX LO with a global removal of 45%, well below of the average removal with tap water (50.2%).All removal efficiencies are reported for a one step washing using 0.5% surfactant solutions, except for the case of mezquite gum, where a 0.1% solution was employed.

  18. Tensile and electrical properties of unirradiated and irradiated Hycon 3HP{trademark} CuNiBe

    Energy Technology Data Exchange (ETDEWEB)

    Zinkle, S.J.; Eatherly, W.S. [Oak Ridge National Lab., TN (United States)

    1996-10-01

    The unirradiated tensile properties of two different heats of Hycon 3HP{trademark} CuNiBe (HT Temper) have been measured over the temperature range of 20-500{degrees}C for longitudinal and long transverse orientations. The room temperature electrical conductivity has also been measured for both heats. Both heats exhibited a very good combination of strength and conductivity at room temperature. The strength remained relatively high at all test temperatures, with a yield strength of 420-520 MPa at 500{degrees}C. However, low levels of ductility (<5% uniform elongation) were observed at test temperatures above 200-250{degrees}C, due to flow localization adjacent to grain boundaries. Fission neutron irradiation to a dose of {approximately}0.7 dpa at temperatures between 100 and 240{degrees}C produced a slight increase in strength and a significant decrease in ductility. The measured tensile elongation increased with increasing irradiation temperature, with a uniform elongation of {approximately}3.3% observed at 240{degrees}C. The electrical conductivity decreased slightly following irradiation, due to the presence of defect clusters and Ni, Zn, Co transmutation products. The data indicate that CuNiBe alloys have irradiated tensile and electrical properties comparable or superior to CuCrZr and oxide dispersion strengthened copper at temperatures <250{degrees}C, and may be suitable for certain fusion energy structural applications.

  19. Microstructure Investigation of Cu-Ni Base Al2O3 Nanocomposites: From Nanoparticles Synthesis to Consolidation

    Science.gov (United States)

    Ramos, M. I.; Suguihiro, N. M.; Brocchi, E. A.; Navarro, R.; Solorzano, I. G.

    2017-05-01

    Different compositions of Cu-Ni/Al2O3 nanocomposites were prepared by a chemical-based synthesis of co-formed oxides (CuO-NiO-Al2O3) nanoparticles followed by selective hydrogen reduction of the Cu and Ni oxides and finally by consolidation into pellets. The synthesized composites with both phases (metallic and oxide) containing nanoparticles in the 5 to 60 nm range have been systematically produced. Micro- and nanoscale characterization techniques were extensively employed in all stages of the process. X-ray diffraction (XRD) and transmission electron microscopy (TEM) analyses have shown a heterogeneous distribution of chemical elements resulting in the formation of Cu- and Ni-rich nanoparticles containing Al2O3 phase in a controlled low volume fraction, which later mostly dispersed between the metallic particle and, to a lesser extent, within metallic particles. After consolidation, under uniaxial pressure followed by sintering, the compacted nanocomposite observed in the transmission electron microscope (TEM) revealed that the Al2O3 have been more homogeneously distributed as such: the majority of it at the newly formed grain boundaries of the consolidated pellet and a small part of it within the metallic Cu-Ni matrix. Microhardness measurements demonstrate that dispersion of Al2O3 was successfully achieved as reinforcement phase, yielding up to 100 pct increase in hardness.

  20. Mechanical properties of NiTi and CuNiTi wires used in orthodontic treatment. Part 2: Microscopic surface appraisal and metallurgical characteristics

    Directory of Open Access Journals (Sweden)

    Marco Abdo Gravina

    2014-01-01

    Full Text Available OBJECTIVE: This research aimed at comparing the qualitative chemical compositions and the surface morphology of fracture regions of eight types of Nickel (Ni Titanium (Ti conventional wires, superelastic and heat-activated (GAC, TP, Ormco, Masel, Morelli and Unitek, to the wires with addition of copper (CuNiTi 27oC and 35oC, Ormco after traction test. METHODS: The analyses were performed in a scanning electronic microscope (JEOL, model JSM-5800 LV with EDS system of microanalysis (energy dispersive spectroscopy. RESULTS : The results showed that NiTi wires presented Ni and Ti as the main elements of the alloy with minimum differences in their composition. The CuNiTi wires, however, presented Ni and Ti with a significant percentage of copper (Cu. As for surface morphology, the wires that presented the lowest wire-surface roughness were the superelastic ones by Masel and Morelli, while those that presented the greatest wire-surface roughness were the CuNiTi 27oC and 35oC ones by Ormco, due to presence of microcavity formed as a result of pulling out some particles, possibly of NiTi. 4 The fracture surfaces presented characteristics of ductile fracture, with presence of microcavities. The superelastic wires by GAC and the CuNiTi 27oC and the heat-activated ones by Unitek presented the smallest microcavities and the lowest wire-surface roughness with regard to fracture, while the CuNiTi 35oC wires presented inadequate wire-surface roughness in the fracture region. CONCLUSION: CuNiTi 35oC wires did not present better morphologic characteristics in comparison to the other wires with regard to surfaces and fracture region.

  1. [Influence of cryogenic treatment and age-hardening heat treatment on the corrosion behavior of a dental casting Ag-Pd alloy].

    Science.gov (United States)

    Zhao, Yao; Wu, Bin; Meng, Yukun

    2014-06-01

    The purpose of this study is to investigate the influence of cryogenic treatment and age-hardening heat treatment on the corrosion behavior of a dental casting Ag-Pd alloy. A low gold content dental casting alloy composed of Ag-Pd-Cu-Au was prepared for this study. Corrosion test was performed according to ISO 10271:2001 dental metallie-corrosion test methods. Experimental specimens were casted according to a standard dental lost-wax casting procedure, treated with solution by heating the specimens to 900 degrees C, and immediately quenched in ice water. The specimens were then divided into four groups and subjected to heat treatment, cryogenic treatment, and heat treatment combined with cryogenic treatment. The specimens after the solution treatment were taken as control. The metallographic structures of the specimens were observed. The electrochemical parameters and the quantity of non-precious metallic ions released were evaluated via electrochemical and static immersion tests. Metallographic observation revealed that all the treatments resulted in a change in the microstructure of the alloy. The treatments were effective in improving the electrochemical parameters, such as an increase in Eocp and Ecorr and a decrease in Icorr (P 0.05). After different treatments, the antierosion properties of the alloy satisfied the ISO requirements. Age-hardening heat treatment and cryogenic treatment improved the corrosion resistance of the alloy.

  2. Development of casting investment preventing blackening of noble metal alloys part 1. Application of developed investment for Ag-Pd-Cu-Au alloy.

    Science.gov (United States)

    Kakuta, Kiyoshi; Nakai, Akira; Goto, Shin-ichi; Wakamatsu, Yasushi; Yara, Atushi; Miyagawa, Yukio; Ogura, Hideo

    2003-03-01

    The objective of this study is to develop a casting investment that prevents the blackening of the cast surface of noble metal alloys. The experimental investments were prepared using a gypsum-bonded investment in which the metallic powders such as boron (B), silicon (Si), aluminum (Al) and titanium (Ti) were added as oxidizing agents. An Ag-Pd-Cu-Au alloy was cast into the mold made of the prepared investment. The effect of the addition of each metal powder was evaluated from the color difference between the as-cast surface and the polished surface of the cast specimen. The color of the as-cast surface approached that of the polished surface with increasing B and Al content. A lower mean value in the color difference was obtained at 0.25-1.00 mass% B content. B and Al are useful as an additive in a gypsum-bonded investment to prevent the blackening of an Ag-Pd-Cu-Au alloy. The effects of Si and Ti powder addition could not be found.

  3. Cu-Ni nanowire-based TiO2 hybrid for the dynamic photodegradation of acetaldehyde gas pollutant under visible light

    Science.gov (United States)

    Zhu, Shuying; Xie, Xiaofeng; Chen, Sheng-Chieh; Tong, Shengrui; Lu, Guanhong; Pui, David Y. H.; Sun, Jing

    2017-06-01

    One-dimensional bimetallic nanowires were introduced into TiO2-based matrix to enhance their photocatalysis efficiency and expand their light absorption range in this work. Recently, metal nanowires have attracted many attention in photocatalyst research fields because of their favorable electronic transmission properties and especially in the aspect of surface plasmon resonance effects. Moreover, Cu-Ni bimetallic nanowires (Cu-Ni NWs) have shown better chemical stability than ordinary monometallic nanowires in our recent works. Interestingly, it has been found that Ni sleeves of the bimetallic nanowires also can modify the Schottky barrier of interface between TiO2 and metallic conductor, so that be beneficial to the separation of photogenerated carriers in the Cu-Ni/TiO2 network topology. Hence, a novel heterostructured photocatalyst composed of Cu-Ni NWs and TiO2 nanoparticles (NPs) was fabricated by one-step hydrolysis approach to explore its photocatalytic performance. TEM and EDX mapping images of this TiO2 NPs @Cu-Ni NWs (TCN) hybrid displayed that Cu-Ni NWs were wrapped by compact TiO2 layer and retained the one-dimensional structure in matrix. In experiments, the photocatalytic performance of the TCN nanocomposite was significantly enhanced comparing to pure TiO2. Acetaldehyde, as a common gas pollutant in the environment, was employed to evaluate the photodegradation efficiency of a series of TCN nanocomposites under continuous feeding. The TCN exhibited excellent potodegradation performance, where the dynamic photocatalytic efficiency of TCN containing 3 wt% Cu-Ni NWs was about 88% and 56% (continuous 500 ppm CH3CHO feeding, 20 SCCM) under UV and visible light, respectively. ESR results proved that the recombination of photo-generated electron-hole pairs was inhibited significantly in TCN nanocomposite. Finally, the mechanism for electron-hole pairs' separation and transmission at Schottky barrier interface between Cu-Ni NWs and TiO2 layers has been

  4. The Pobei Cu-Ni and Fe ore deposits in NW China are comagmatic evolution products: evidence from ore microscopy, zircon U-Pb chronology and geochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Liu, G.I.; Li, W.Y.; Lu, X.B.; Huo, Y.H.; Zhang, B.

    2017-11-01

    The Pobei mafic-ultramafic complex in northwestern China comprises magmatic Cu-Ni sulfide ore deposits coexisting with Fe-Ti oxide deposits. The Poshi, Poyi, and Podong ultramafic intrusions host the Cu-Ni ore. The ultramafic intrusions experienced four stages during its formation. The intrusion sequence was as follows: dunite, hornblende-peridotite, wehrlite and pyroxenite. The wall rock of the ultramafic intrusions is the gabbro intrusion in the southwestern of the Pobei complex. The Xiaochangshan magmatic deposit outcrops in the magnetitemineralized gabbro in the northeastern part of the Pobei complex. The main emplacement events related to the mineralization in the Pobei complex, are the magnetite-mineralized gabbro related to the Xiaochangshan Fe deposit, the gabbro intrusion associated to the Poyi, Poshi and Podong Cu-Ni deposits, and the ultramafic intrusions that host Cu-Ni deposits (Poyi and Poshi). The U-Pb age of the magnetite-mineralized gabbro is 276±1.7Ma, which is similar to that of the Pobei mafic intrusions. The εHf(t) value of zircon in the magnetite-mineralized gabbro is almost the same as that of the gabbro around the Poyi and Poshi Cu-Ni deposits, indicating that the rocks related to Cu-Ni and magnetite deposits probably originated from the same parental magma. There is a trend of crystallization differentiation evolution in the Harker diagram from the dunite in the Cu-Ni deposit to the magnetite-mineralized gabbro. The monosulfide solid solution fractional crystallization was weak in Pobei; thus, the Pd/Ir values were only influenced by the crystallization of silicate minerals. The more complete the magma evolution is, the greater is the Pd/Ir ratio. The Pd/Ir values of dunite, the lithofacies containing sulfide (including hornblende peridotite, wehrlite, and pyroxenite) in the Poyi Cu-Ni deposit, magnetite-mineralized gabbro, and massive magnetite, are 8.55, 12.18, 12.26, and 18.14, respectively. Thus, the massive magnetite was probably the

  5. Teores de Fe, Mn, Zn, Cu, Ni E Co em solos de referência de Pernambuco Concentrations of Fe, Mn, Zn, Cu, Ni and Co in benchmark soils of Pernambuco, Brazil

    Directory of Open Access Journals (Sweden)

    Caroline Miranda Biondi

    2011-06-01

    Full Text Available Metais pesados formam um grupo de elementos com particularidades relevantes e de ocorrência natural no ambiente, como elementos acessórios na constituição de rochas. Esses elementos, apesar de associados à toxidez, exigem tratamento diferenciado em relação aos xenobióticos, uma vez que diversos metais possuem essencialidade (Fe, Mn, Cu, Zn e Ni e benefício (Co comprovados para as plantas. Nesse contexto, o objetivo deste trabalho foi determinar os teores naturais dos metais Fe, Mn, Zn, Ni, Cu e Co nos solos de referência de Pernambuco. Foram coletadas amostras de solo nas três regiões fisiográficas (Zona da Mata, Agreste e Sertão, dos dois primeiros horizontes dos 35 solos de referência do Estado de Pernambuco. A digestão das amostras baseou-se no método 3051A (USEPA, 1998, e a determinação foi efetuada em ICP-OES. Correlações significativas foram estabelecidas entre os metais e entre estes e a fração argila do solo, em ambos os horizontes, indicando a associação comum da maioria dos metais com solos mais argilosos. A maioria dos solos apresentou teores de Fe, Mn, Zn, Cu, Ni e Co menores que os de solos de outras regiões do País, com litologia mais máfica, o que corrobora o fato de que os teores desses elementos são mais diretamente relacionados aos minerais Fe-magnesianos. Os resultados indicam baixo potencial dos solos de Pernambuco em liberar Cu, Co e Ni para plantas, enquanto deficiências de Zn, Fe e Mn são menos prováveis. Os teores naturais de Fe, Mn, Zn, Cu, Ni e Co determinados podem ser utilizados como base para definição dos Valores de Referência de Qualidade para os solos de Pernambuco, de acordo com o preconizado pela legislação nacional.Heavy metals are a group of elements with specific features and natural occurrence in the environment, representing an accessory in the formation of rocks. These elements, although associated with toxicity, must be treated different from xenobiotics, since many

  6. Critical current and stability effects between 0 and 6 tesla in mono and multifilamentary NbTi conductors having a CuNi matrix

    NARCIS (Netherlands)

    ten Kate, Herman H.J.; Roovers, A.J.M.; van de Klundert, L.J.M.

    1985-01-01

    We investigated the current carrying capacities of ten NbTi superconductors having a CuNi matrix with diameters between 50 and 300 ¿m as function of an applied magnetic field of 0 to 6 tesla. The effects of the method of wire fixation and the electrical connections were studied. The results are

  7. Joint effect of ferromagnetic and non-ferromagnetic cations for adjusting room temperature ferromagnetism of highly luminescent CuNiInS quaternary nanocrystals.

    Science.gov (United States)

    Shen, Jin; Wang, Chunlei; Xu, Shuhong; Lv, Changgui; Zhang, Ruohu; Cui, Yiping

    2017-01-20

    In this work, highly luminescent quaternary CuNiInS nanocrystals (NCs) are put forward as a good prototype for investigating defect-induced room temperature ferromagnetism. A ferromagnetic Ni cation can preserve the strong luminescence of NCs without introducing intermediate energy levels in the center of the forbidden band. The strong luminescence of NCs is used as an indicator for monitoring the concentration of vacancy defects inside them, facilitating the investigation of the origin of room temperature ferromagnetism in CuNiInS NCs. Our results reveal that the patching of Cu vacancies [Formula: see text] with Ni will result in bound magnetic polarons composed of both [Formula: see text] and a substitution of Cu by Ni [Formula: see text] giving rise to the room temperature ferromagnetism of CuNiInS NCs. Either the ferromagnetic Ni or the non-ferromagnetic Cu cation can tune the magnetism of CuNiInS NCs because of the change of bound magnetic polaron concentration at the altered concentration ratio of [Formula: see text] and [Formula: see text].

  8. Assessment of AlSi21CuNi Alloy’s Quality with Use of ATND Method

    Directory of Open Access Journals (Sweden)

    Pezda J.

    2013-12-01

    Full Text Available Majority of combustion engines is produced (poured from Al-Si alloys with low thermal expansion coefficient, so called piston silumins. Hypereutectic alloys normally contain coarse, primary angular Si particles together with eutectic Si phase. The structure and mechanical properties of these alloys are highly dependent upon cooling rate, composition, modification and heat-treatment operations. In the paper one depicts use of the ATND method (thermal-voltage-derivative analysis and regression analysis to assessment of quality of the AlSi21CuNi alloy modified with Cu-P on stage of its preparation, in aspect of obtained mechanical properties (R0,02, Rm, A5, HB. Obtained dependencies enable prediction of mechanical properties of the investigated alloy in laboratory conditions, using values of characteristic points from curves of the ATND method.

  9. EFFECTS OF TIN ON HARDNESS, WEAR RATE AND COEFFICIENT OF FRICTION OF CAST CU-NI-SN ALLOYS

    Directory of Open Access Journals (Sweden)

    S. ILANGOVAN

    2013-02-01

    Full Text Available An investigation was carried out to understand the effects of Sn on hardness, wear rate and the coefficient of friction of spinodal Cu-Ni-Sn alloys. Alloys of appropriate compositions were melted in a crucible furnace under argon atmosphere and cast into sand moulds. Solution heat treated and aged specimens were tested for hardness, wear rate and the coefficient of friction. It was found that the hardness increases when the Sn content increases from 4% to 8% in the solution heat treated conditions. The peak aging time is found to decrease with an increase in the Sn content. Further, the coefficient of friction is independent of hardness whereas the wear rate decreases linearly with hardness irrespective of Sn content.

  10. Removal of As, Cd, Cr, Cu, Ni and Zn from polluted water using an iron based sorbent

    DEFF Research Database (Denmark)

    Genc-Fuhrman, Hülya; Wu, P.; Zhou, Y.

    2008-01-01

    In this study fixed-bed sorption filters are filled with an iron based sorbent (ferrosorp plus, FP) and used to remove a range of heavy metals (i.e. As, Cd, Cr, Cu, Ni, and Zn) from polluted water. It is found that FP is very effective at simultaneous removal of the heavy metals, and the magnitude...... of heavy metal removal in a decreasing order is Cd, Ni, Cr, Zn, Cu and As. Furthermore, the effect of humic acid (HA) and light on the heavy metal removal is also tested. The data show that both the presence of 100 mg/L HA and the absence of light suppress the removal, with the suppression due to HA being...

  11. Minor-alloyed Cu-Ni-Si alloys with high hardness and electric conductivity designed by a cluster formula approach

    Directory of Open Access Journals (Sweden)

    Dongmei Li

    2017-08-01

    Full Text Available Cu-Ni-Si alloys are widely used due to their good electrical conductivities in combination with high strength and hardness. In the present work, minor-alloying with M = (Cr, Fe, Mo, Zr was conducted for the objective of further improving their hardness while maintaining their conductivity level. A cluster-plus-glue-atom model was introduced to design the compositions of M-alloyed Cu-Ni-Si alloys, in which an ideal composition formula [(Ni,Si,M-Cu12]Cu3 (molar proportion was proposed. To guarantee the complete precipitation of solute elements in fine δ-Ni2Si precipitates, the atomic ratio of (Ni,M/Si was set as 2/1. Thus the designed alloy series of Cu93.75(Ni/Zr3.75Si2.08(Cr/Fe/Mo0.42 (at% were arc-melted into ingots under argon atmosphere, and solid-solutioned at 950 °C for 1 h plus water quenching and then aged at 450 °C for different hours. The experimental results showed that these designed alloys exhibit high hardness (HV > 1.7 GPa and good electrical conductivities (≥ 35% IACS. Specifically, the quinary Cu93.75Ni3.54Si2.08(Cr/Fe0.42Zr0.21 alloys (Cu-3.32Ni-0.93Si-0.37(Cr/Fe−0.30Zr wt% possess both a high hardness with HV = 2.5–2.7 GPa, comparable to the high-strength KLFA85 alloy (Cu-3.2Ni-0.7Si-1.1Zn wt%, HV = 2.548 GPa, and a good electrical conductivity (35–36% IACS.

  12. Evaluation of the content of Zn, Cu, Ni and Pb as well as the enzymatic activity of forest soils exposed to the effect of road traffic pollution.

    Science.gov (United States)

    Bartkowiak, Agata; Lemanowicz, Joanna; Breza-Boruta, Barbara

    2017-10-01

    The paper evaluates the contents of total forms of selected heavy metals (Zn, Cu, Ni and Pb) as well as the activity of catalase (CAT), dehydrogenases (DEH), alkaline phosphatase (AlP) and acid phosphatase (AcP) in mineral surface horizons of forest soils exposed to the effect of road traffic pollutions. The sampling locations (n = 24) were determined in the area covered by the Szubin Forest along the exit road from Bydgoszcz to Poznań (provincial road no. 223). Soil was sampled 25 m away from the traffic lane, from two depths, 5-20 cm (humus horizons) and 20-50 cm (eluvial horizons). The contents of the heavy metals analysed were in the order of Pb > Zn > Cu > Ni. Despite intensive road traffic, with the Integrated Pollution Index (IPI) calculated, there was found a low pollution with nickel, average with zinc and copper and high with lead only. However, under the Regulation of the Minister of Environment, heavy metal values recorded allow for classifying the soils analysed as soils unpolluted with those metals. In the soil samples analysed, there were found significant positive dependencies between the content of clay fraction and zinc (r = 0.455; P pollution: catalase > acid phosphatase > alkaline phosphatase > dehydrogenases (humus horizons) and catalase > dehydrogenases > alkaline phosphatase > acid phosphatase (eluvial horizons). Organic carbon showed a significant positive correlation with the activities of alkaline (r = 0.668; P < 0.05) and acid phosphatase (r = 0.668; P < 0.05) however not with catalase and dehydrogenases.

  13. Gömülmüs Atom Potansiyeli Kullanarak CuNi Alasımının Moleküler Dinamik Simulasyonu

    Directory of Open Access Journals (Sweden)

    Eşe Ergün AKPINAR

    2009-04-01

    Full Text Available Bu çalısmada, CuNi alasımının moleküler dinamik simulasyonu, Sutton-Chen (SC potansiyeli kullanılarak incelendi. Bu potansiyel Cu, Ni ve CuNi in deneysel bilgilerinin fonksiyon parametrelerine fit edilmesiyle elde edildi. CuNi alasımının kristalizasyon sürecini atomik olarak tanımlamak için, gömülmüs atom yöntemini esas alan sabit basınç, sabit sıcaklık (NPT moleküler dinamik simulasyonu uygulandı. Sıvı fazda iken 4x1011 K/s sogutma hızında sogutulan CuNi alasımının yapısı ve kristallesme olusum yetenegi radyal dagılım fonksiyonuyla incelendi. Simulasyon, üç temel dogrultu boyunca periyodik sınır sartlarını saglayan kübik bir hücrede 1024 atom içeren sistemle gerçeklestirildi. Hareket denklemleri Verlet algoritması kullanılarak sayısal olarak çözüldü. Sogutma deneyi için sıvı hal baslangıcı, katının sıvı sıcaklıgına ısıtılmasıyla elde edildi. Sistem 1300-1550K sıvılasma bölgesi üzerindeki sıcaklıkta eritildi ve homojenize edildi ve hızla oda sıcaklıgına sogutuldu.

  14. Synthesis and characterization of bimetallic Cu-Ni/ZrO{sub 2} nanocatalysts: H{sub 2} production by oxidative steam reforming of methanol

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Hernandez, R.; Mondragon Galicia, G.; Mendoza Anaya, D.; Palacios, J. [Instituto Nacional de Investigaciones Nucleares; Carretera Mexico-Toluca S/N La Marquesa, Ocoyoacac, Estado de Mexico C.P. 52750 (Mexico); Angeles-Chavez, C. [Programa de Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas, No. 152, C.P. 07730, Mexico D.F. (Mexico); Arenas-Alatorre, J. [Instituto de Fisica-UNAM, Apartado Postal 20-364, C.P. 01000, Mexico D.F. (Mexico)

    2008-09-15

    Cu/ZrO{sub 2}, Ni/ZrO{sub 2} and bimetallic Cu-Ni/ZrO{sub 2} catalysts were prepared by deposition-precipitation method to produce hydrogen by oxidative steam reforming of methanol (OSRM) reaction in the range of 250-360 C. TPR analysis of the Cu-Ni/ZrO{sub 2} catalyst showed that the presence of Cu facilitates the reduction of the Ni at lower temperatures. In addition, this sample showed two reduction peaks, the former peak was attributed to the reduction of the adjacent Cu and Ni atoms which could be forming a bimetallic Cu-rich phase, and the second was assigned to the remaining Ni atoms forming bimetallic Ni-rich nanoparticles. Transmission Electron Microscopy revealed Cu or Ni nanoparticles on the monometallic samples, while bimetallic nanoparticles were identified on the Cu-Ni/ZrO{sub 2} catalyst. On the other hand, Cu-Ni/ZrO{sub 2} catalyst exhibited better catalytic activity than the monometallic samples. The difference between them was related to the Cu-Ni nanoparticles present on the former catalyst, as well as the bifunctional role of the bimetallic phase and the support that improve the catalytic activity. All the catalysts showed the same selectivity toward H{sub 2} at the maximum reaction temperature and it was {proportional_to}60%. The high selectivity toward CO is associated to the presence of the bimetallic Ni-rich nanoparticles, as evidenced by TEM-EDX analysis, since this behavior is similar to the one showed by the monometallic Ni-catalyst. (author)

  15. Nanoparticles alloying in liquids: Laser-ablation-generated Ag or Pd nanoparticles and laser irradiation-induced AgPd nanoparticle alloying.

    Science.gov (United States)

    Semaltianos, N G; Chassagnon, R; Moutarlier, V; Blondeau-Patissier, V; Assoul, M; Monteil, G

    2017-04-18

    Laser irradiation of a mixture of single-element micro/nanomaterials may lead to their alloying and fabrication of multi-element structures. In addition to the laser induced alloying of particulates in the form of micro/nanopowders in ambient atmosphere (which forms the basis of the field of additive manufacturing technology), another interesting problem is the laser-induced alloying of a mixture of single-element nanoparticles in liquids since this process may lead to the direct fabrication of alloyed-nanoparticle colloidal solutions. In this work, bare-surface ligand-free Ag and Pd nanoparticles in solution were prepared by laser ablation of the corresponding bulk target materials, separately in water. The two solutions were mixed and the mixed solution was laser irradiated for different time durations in order to investigate the laser-induced nanoparticles alloying in liquid. Nanoparticles alloying and the formation of AgPd alloyed nanoparticles takes place with a decrease of the intensity of the surface-plasmon resonance peak of the Ag nanoparticles (at ∼405 nm) with the irradiation time while the low wavelength interband absorption peaks of either Ag or Pd nanoparticles remain unaffected by the irradiation for a time duration even as long as 30 min. The nanoalloys have lattice constants with values between those of the pure metals, which indicates that they consist of Ag and Pd in an approximately 1:1 ratio similar to the atomic composition of the starting mixed-nanoparticle solution. Formation of nanoparticle networks consisting of bimetallic alloyed nanoparticles and nanoparticles that remain as single elements (even after the end of the irradiation), joining together, are also formed. The binding energies of the 3d core electrons of both Ag and Pd nanoparticles shift to lower energies with the irradiation time, which is also a typical characteristic of AgPd alloyed nanoparticles. The mechanisms of nanoparticles alloying and network formation are also

  16. Arsenic-enriched Cu-Ni-PGE Mineralization in Wetlegs, Duluth Complex, St. Louis County, Minnesota, USA

    Science.gov (United States)

    Raič, Sara; Mogessie, Aberra; Benkó, Zsolt; Molnár, Ferenc; Hauck, Steven; Severson, Mark

    2014-05-01

    The magmatic sulfide ore deposit Wetlegs is found within the troctolitic Partridge River Intrusion (PRI) of the 1.1 Ga Duluth Complex. It is of great interest, due to its highly mineralized zones containing Cu-Ni-Fe-Sulfides, platinum-group minerals (PGM) and arsenic-enriched ores. Sulfides appear as disseminated patches of primary pyrrhotite, chalcopyrite, Co-rich pentlandite and cubanite within a plagioclase, olivine and pyroxene matrix. Ores associated with hydrous silicate phases are secondary chalcopyrite, arsenic-enriched minerals, PGMs like sperrylite, stibiopalladinite and other precious minerals such as clausthalite, parkerite and electrum. Based on textural relationships, mineral compositions and sulfur isotopic studies, a paragenetic sequence of ore genesis in Wetlegs could be reconstructed starting with the formation of composite sulfides such as pyrrhotite, chalcopyrite, Co-enriched pentlandite and cubanite (at increased sulfur fugacity), defined as the Sulfide Stage. The Arsenide Stage is characterized by increased arsenic fugacity and a strong drop in sulfur fugacity with the following succession of precipitated minerals: 1) Monoarsenides (nickeline) found as remnants in diarsenides. 2) Diarsenides comprising members of the rammelsbergite - safflorite - loellingite solid-solution series (RSLss) and minerals of the rammelsbergite - loellingite solid-solutions series (RLss). Their crystallization temperature is between 550 and 625°C, estimated with solvus lines postulated by ROSEBOOM (1963) and GERVILLA & RØNSBO (1992) in the system CoAs2 - NiAs2 - FeAs2. This is subsequently followed by an Arsenide/Sulfide Stage which marks the formation of sulfarsenides of the cobaltite - gersdorffite solid-solution series at increased sulfur fugacity (drop in arsenic fugacity). Sulfarsenides display a clear cobalt trend from core to rim, and formed around 650°C with a decrease in temperature to ~ 500°C, documented by cobalt enriched rims, based on the solvus

  17. Teores de Fe, Mn, Zn, Cu, Ni E Co em solos de referência de Pernambuco

    Directory of Open Access Journals (Sweden)

    Caroline Miranda Biondi

    2011-06-01

    Full Text Available Metais pesados formam um grupo de elementos com particularidades relevantes e de ocorrência natural no ambiente, como elementos acessórios na constituição de rochas. Esses elementos, apesar de associados à toxidez, exigem tratamento diferenciado em relação aos xenobióticos, uma vez que diversos metais possuem essencialidade (Fe, Mn, Cu, Zn e Ni e benefício (Co comprovados para as plantas. Nesse contexto, o objetivo deste trabalho foi determinar os teores naturais dos metais Fe, Mn, Zn, Ni, Cu e Co nos solos de referência de Pernambuco. Foram coletadas amostras de solo nas três regiões fisiográficas (Zona da Mata, Agreste e Sertão, dos dois primeiros horizontes dos 35 solos de referência do Estado de Pernambuco. A digestão das amostras baseou-se no método 3051A (USEPA, 1998, e a determinação foi efetuada em ICP-OES. Correlações significativas foram estabelecidas entre os metais e entre estes e a fração argila do solo, em ambos os horizontes, indicando a associação comum da maioria dos metais com solos mais argilosos. A maioria dos solos apresentou teores de Fe, Mn, Zn, Cu, Ni e Co menores que os de solos de outras regiões do País, com litologia mais máfica, o que corrobora o fato de que os teores desses elementos são mais diretamente relacionados aos minerais Fe-magnesianos. Os resultados indicam baixo potencial dos solos de Pernambuco em liberar Cu, Co e Ni para plantas, enquanto deficiências de Zn, Fe e Mn são menos prováveis. Os teores naturais de Fe, Mn, Zn, Cu, Ni e Co determinados podem ser utilizados como base para definição dos Valores de Referência de Qualidade para os solos de Pernambuco, de acordo com o preconizado pela legislação nacional.

  18. Investigation of the Microstructure and the Mechanical Properties of Cu-NiC Composite Produced by Accumulative Roll Bonding and Coating Processes

    Science.gov (United States)

    Shabani, Ali; Toroghinejad, Mohammad Reza

    2015-12-01

    In the present study, Cu-1.8 wt.% NiC (nickel coating) composite was produced by the combination of two methods, including accumulative roll bonding (ARB) and electroplating processes. Electroplating process was done on copper strips in order to produce a nickel-particle-reinforced composite. Microstructure, texture, and the mechanical properties of the produced composite were evaluated during various cycles of ARB using optical and scanning electron microscopes, x-ray diffraction, microhardness, and tensile tests. In addition, the results were compared with Cu-Cu and also Cu-NiS (nickel sheet) samples. It was found that nickel layers were fractured from the first cycle of the process, and nickel fragments were distributed in the copper matrix as the number of cycles was increased. Variation of orientation density of α-, β-, and τ-fibers for the produced composite was examined in different cycles. Microhardness for different elements in different cycles of Cu-NiC was also evaluated. Also, the investigation of the mechanical properties showed that by proceeding the ARB process, the tensile strength of the produced Cu-NiC and Cu-Cu samples was increased. However, improvement in the mechanical properties of composite samples was more noticeable due to the reinforcing effect of nickel particles. The elongation of composite samples showed a decrease in the primary cycles, unlike Cu-Cu ones; however, it was then increased. Finally, by using scanning electron microscopy, the fracture surfaces of Cu-NiC composite were studied to disclose the fracture mechanism of the samples.

  19. Effects of Cd, Cu, Ni, and Zn on brown tide alga Aureococcus anophagefferens growth and metal accumulation.

    Science.gov (United States)

    Wang, Bin; Axe, Lisa; Michalopoulou, Zoi-Heleni; Wei, Liping

    2012-01-03

    Trace metals play important roles in regulating phytoplankton growth and could influence algal bloom development. Laboratory studies were conducted to evaluate the influence of environmentally relevant concentrations of Cd, Cu, Ni, and Zn on Aureococcus anophagefferens bloom (brown tide) development. Results show that the elevated Ni(2+) concentrations, e.g. those of brown tide waters in the northeastern US, greatly stimulated A. anophagefferens growth (as compared to the control without Ni addition), yet, only low amounts of dissolved Ni were sequestered, thus leaving excessive Ni directly promoting A. anophagefferens blooms. The medium effective concentration EC(50) (Me(2+)) suggests A. anophagefferens has similar Cd sensitivity but much greater Cu tolerance as compared to cyanobacteria, as such, excessive Cu could indirectly promote A. anophagefferens blooms by inhibiting competitors such as Synechococcus sp. The effects of Ni and Cu promoting growth are consistent with the recent genomic study of this alga. In addition, Zn(2+) concentrations lower than those in brown tide waters enhance A. anophagefferens growth, but Zn sequestration in A. anophagefferens would not substantially reduce total dissolved Zn in these waters. Overall, this study, showing that excessive Cu and Ni likely promote brown tides, provides evidence for trace metal linkages in algal bloom development.

  20. The Effect of Modulation Ratio of Cu/Ni Multilayer Films on the Fretting Damage Behaviour of Ti-811 Titanium Alloy.

    Science.gov (United States)

    Zhang, Xiaohua; Liu, Daoxin; Li, Xiaoying; Dong, Hanshan; Xi, Yuntao

    2017-05-26

    To improve the fretting damage (fretting wear and fretting fatigue) resistance of Ti-811 titanium alloy, three Cu/Ni multilayer films with the same modulation period thickness (200 nm) and different modulation ratios (3:1, 1:1, 1:3) were deposited on the surface of the alloy via ion-assisted magnetron sputtering deposition (IAD). The bonding strength, micro-hardness, and toughness of the films were evaluated, and the effect of the modulation ratio on the room-temperature fretting wear (FW) and fretting fatigue (FF) resistance of the alloy was determined. The results indicated that the IAD technique can be successfully used to prepare Cu/Ni multilayer films, with high bonding strength, low-friction, and good toughness, which yield improved room-temperature FF and FW resistance of the alloy. For the same modulation period (200 nm), the micro-hardness, friction, and FW resistance of the coated alloy increased, decreased, and improved, respectively, with increasing modulation ratio of the Ni-to-Cu layer thickness. However, the FF resistance of the coated alloy increased non-monotonically with the increasing modulation ratio. Among the three Cu/Ni multilayer films, those with a modulation ratio of 1:1 can confer the highest FF resistance to the Ti-811 alloy, owing mainly to their unique combination of good toughness, high strength, and low-friction.

  1. Interfacial Behavior and Its Effect on Mechanical Properties of Cf/SiC Composite/TiAl6V4 Joint Brazed with TiZrCuNi

    Science.gov (United States)

    Fan, Dongyu; Huang, Jihua; Cui, Bing; Yang, Jian; Chen, Shuhai; Zhao, Xingke

    2017-03-01

    In order to characterize the interfacial behavior of brazed joints and offer theoretical basis for the applications of TiZrCuNi-based composite fillers, Cf/SiC composite and TC4 were brazed by TiZrCuNi filler, and the microstructures of joints versus temperature and versus holding time were systematically studied in this paper. The mechanical properties of brazed joints were measured and analyzed. The results showed that Ti(Zr)C, Ti5Si3, Ti2Cu, TiNi, TiZrCu2, Ti2(Cu,Ni) and Ti(s,s) were the predominant compounds in the joints. Brazing temperature had a distinct effect on the microstructures of joints: with the increase of brazing temperature, the structure of brazed joints was reduced from four parts to three parts, and the wavy reaction layer became continuous and much thicker. While holding time had a similar but weaker effect on microstructures: with the extension of holding time, the reaction layer became thicker, but it was difficult to induce the decrease in the structural parts of joint. The thickness of reaction layer determined the mechanical properties of joints. The results were beneficial for the selection of reinforced phases and the design of composite fillers to obtain better mechanical performances. When the brazing temperature was 940 °C and the holding time was 25 min, the maximum shear strength of brazed joints attained a value of 143.2 MPa.

  2. Graphene stabilized ultra-small CuNi nanocomposite with high activity and recyclability toward catalysing the reduction of aromatic nitro-compounds.

    Science.gov (United States)

    Fang, Hao; Wen, Ming; Chen, Hanxing; Wu, Qingsheng; Li, Weiying

    2016-01-07

    Nowadays, it is of great significance and a challenge to design a noble-metal-free catalyst with high activity and a long lifetime for the reduction of aromatic nitro-compounds. Here, a 2D structured nanocomposite catalyst with graphene supported CuNi alloy nanoparticles (NPs) is prepared, and is promising for meeting the requirements of green chemistry. In this graphene/CuNi nanocomposite, the ultra-small CuNi nanoparticles (∼2 nm) are evenly anchored on graphene sheets, which is not only a breakthrough in the structures, but also brings about an outstanding performance in activity and stability. Combined with a precise optimization of the alloy ratios, the reaction rate constant of graphene/Cu61Ni39 reached a high level of 0.13685 s(-1), with a desirable selectivity as high as 99% for various aromatic nitro-compounds. What's more, the catalyst exhibited a unprecedented long lifetime because it could be recycled over 25 times without obvious performance decay or even a morphology change. This work showed the promise and great potential of noble-metal-free catalysts in green chemistry.

  3. Structural and electronic properties of copper-containing nitrite reductase (CuNiR): elucidating the mechanism of nitrite reduction at the T2Cu center

    Science.gov (United States)

    Li, Yan; Hodak, Miroslav; Bernholc, Jerry

    2012-02-01

    Copper-containing nitrite reductases (CuNiRs) play an important role in catalyzing the reduction of NO2^- to NO during the bacterial denitrification process. Experimental studies have provided the structures of various states of CuNiR in the catalytic reaction, but many important aspects of the initial and intermediate attachments as well as the mechanism of the enzyme function remain unclear. We present a density-functional-theory-based study of the structural and electronic properties of different coordination forms at the T2Cu center. The nudged elastic band (NEB) method is used to examine the activation energy barriers and to determine the minimum energy pathways (MEP) of the reaction processes. Our results reveal the role of the Asp^98 residue in the enzymatic function of CuNiR and also address the transformation from the initial O-coordinated binding of NO2^- to the N-coordinated attachment of the NO during the enzymatic reaction.

  4. A study of the composition and microstructure of nanodispersed Cu-Ni alloys obtained by different routes from copper and nickel oxides

    Energy Technology Data Exchange (ETDEWEB)

    Cangiano, Maria de los A; Ojeda, Manuel W., E-mail: mojeda@unsl.edu.ar; Carreras, Alejo C.; Gonzalez, Jorge A.; Ruiz, Maria del C

    2010-11-15

    Mixtures of CuO and NiO were prepared by two different techniques, and then the oxides were reduced with H{sub 2}. Method A involved the preparation of mechanical mixtures of CuO and NiO using different milling and pelletizing processes. Method B involved the chemical synthesis of the mixture of CuO and NiO. The route used to prepare the copper and nickel oxide mixture was found to have great influence on the characteristics of bimetallic Cu-Ni particles obtained. Observations performed using the X-ray diffraction (XRD) technique showed that although both methods led to the Cu-Ni solid solution, the diffractogram of the alloy obtained with method A revealed the presence of NiO together with the alloy. The temperature-programmed reduction (TPR) experiments indicated that the alloy is formed at lower temperatures when using method B. The scanning electron microscopy (SEM) studies revealed notable differences in the morphology and size distribution of the bimetallic particles synthesized by different routes. The results of the electron probe microanalysis (EPMA) studies evidenced the existence of a small amount of oxygen in both cases and demonstrated that the alloy synthesized using method B presented a homogeneous composition with a Cu-Ni ratio close to 1:1. On the contrary, the alloy obtained using method A was not homogeneous in all the volume of the solid. The homogeneity depended on the mechanical treatment undergone by the mixture of the oxides. - Research Highlights: {yields}Study of the properties of Cu-Ni alloys synthesized by two different routes. {yields}Mixtures of Cu and Ni oxides prepared by two techniques were reduced with H{sub 2}. {yields}Mixtures of oxides were obtained by a mechanical process and the citrate-gel route. {yields}The characterizations were carried out by TPR, XRD, SEM and EPMA. {yields}The route used to prepare oxide mixtures influences on the Cu-Ni alloy obtained.

  5. Adsorption of Cd, Cu, Ni and Zn in tropical soils under competitive and non-competitive systems Adsorção de Cd, Cu, Ni e Zn em solos tropicais em sistemas competitivo e não-competitivo

    Directory of Open Access Journals (Sweden)

    Cindy Silva Moreira

    2010-01-01

    Full Text Available The adsorption of heavy metals in soils affects their behavior in the environment and their bioavailability to plants. The knowledge of the adsorption mechanisms in competitive systems allows a more realistic evaluation of the metals' behavior in the soil than the single metal adsorption. The objectives of this study were (i to evaluate Cd, Cu, Ni, and Zn adsorption in 14 surface samples (0-0.2 m of representative soils of the Brazilian humid-tropical region, in competitive and non-competitive systems, and (ii to establish metal affinity sequences for each soil, based in the maximum adsorption capacity (MAC estimated by the Langmuir model. The Rhodic Eutrudox, the Kandiudalf Eutrudox, the Arenic Hapludalf, the Arenic Hapludult and the Typic Argiudoll had the highest metals' adsorption capacity, whereas the Typic Quartzipsamment and the sandy-textured Arenic Hapludult had the lowest values. In general, the MAC values for metals were lower in the competitive than in the non-competitive system. In the non-competitive system, the most common affinity sequence was Cu > Zn > Ni > Cd, whereas the most common sequence was Cu > Cd > Zn > Ni in the competitive system. In general, the Langmuir model fitted well the adsorption data of metals on the studied soils.A adsorção de metais pesados em solos afeta seu comportamento e biodisponibilidade às plantas. O conhecimento dos mecanismos de adsorção em sistemas competitivos permite uma avaliação mais realista do comportamento dos metais no solo do que estudos com adsorção de cada metal, isoladamente. Os objetivos desse trabalho foram: (i avaliar a adsorção de Cd, Cu, Ni e Zn em amostras superficiais (0-0,2 m de 14 solos representativos da região tropical úmida, em sistema competitivo e não-competitivo, e (ii estabelecer sequências de afinidade metálica para cada solo, com base nos valores de capacidade máxima de adsorção (CMA dos metais estimados por meio do modelo de Langmuir. O Rhodic

  6. The Nokomis Cu-Ni-PGE Deposit, Duluth Complex: A sulfide-bearing, crystal-laden magmatic slurry

    Science.gov (United States)

    Peterson, D. M.

    2009-12-01

    Duluth Metals Limited’s Nokomis deposit is the most recently discovered Cu-Ni-PGE deposit in the 1.1 Ga. Duluth Complex, Minnesota. The deposit was discovered utilizing a genetic ore deposit model that identified and back-tracked channelized magma flow within the basal zone of the South Kawishiwi intrusion (SKI). The model led to exploratory drilling in 2006, deposit discovery and initial resource estimation in 2007, and significant resource expansion in 2008, all in a period of 18 months. The deposit’s updated 2008 NI 43-101 compliant Resource Estimate, based on 108 holes drilled by Duluth Metals and 52 historic drill holes on and off the property, contains 449 million tonnes of Indicated Resources grading 0.624% copper, 0.199% nickel, and 0.600 grams per tonne of total precious metals (TPM = Platinum+Palladium+Gold), and an additional 284 million tonnes of Inferred Resources grading 0.627% copper, 0.194% nickel, and 0.718 grams per tonne of TPM. The combined Indicated and Inferred Resources contain approximately 10 billion lbs Cu, 3.1 billion lbs Ni, 165 million lbs Co, 4 million ounces Pt, 9 million ounces Pd, and 2 million ounces of Au. Within these NI 43-101 resources are large tonnages of higher grade material, and the company has commenced an internal research program to identify the geologic controls on the formation nickel-rich and PGE-rich mineralization in the SKI, as well as copper-PGE rich mineralization in the footwall Archean rocks. To date, Duluth Metals has drilled more than 500,000 Ft. (~155,000 m) of core in 155 holes into the deposit, and has only drilled about half of the property. The ore deposit model was developed in cooperation with researchers from the Natural Resources Research Institute of the University of Minnesota, Duluth. As well, research and collaboration with faculty and students at Johns Hopkins University on the Ferrar Dolerites of the Antarctic Dry Valleys has played a key role in developing the magmatic model for the

  7. Competitive adsorption and transport of Cd, Cu, Ni and Zn in a mine soil amended with mussel shell.

    Science.gov (United States)

    Garrido-Rodriguez, Beatriz; Cutillas-Barreiro, Laura; Fernández-Calviño, David; Arias-Estévez, Manuel; Fernández-Sanjurjo, María J; Alvarez-Rodríguez, Esperanza; Núñez-Delgado, Avelino

    2014-07-01

    Batch type and column experiments were used to study competitive adsorption-desorption and transport for Cd, Cu, Ni and Zn in a mine soil, both un-amended and amended with mussel shell. Batch type experiments showed that adsorption was affected by the added concentration of the metals, generally following the sequence Cu>Zn>Cd≈Ni. Metal desorbed was a function of the dose of metal added, as well as of the dose of shell amendment, being relevant that even when the highest dose of metal (2300 μM) was added, the 24 g kg(-1) shell amendment caused a drastic diminution in the amount of metal desorbed. Column experiments showed that even the lowest dose of the shell amendment (6 g kg(-1)) caused a strong retention of the 4 heavy metals assayed, whereas using the 24 g kg(-1) shell amendment no metal was detected in the effluent during the time of the experiment. The mass of metal retained in the un-amended soil was very different for the various metals assayed, but the amendment with 6 g kg(-1) shell increased this retention in all cases, and the 24 g kg(-1) amendment caused almost 100% retention for all 4 metals. The retardation factor (R) suffered an overall increase as a function of the shell dose; the profile distribution of the 4 heavy metals was homogeneous through the un-amended soil into the column, but the shell amendment clearly decreased the solute transport affecting these metals, causing its concentration in the first centimeters of the soil profile. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Valorization of biosorbent obtained from a forestry waste: Competitive adsorption, desorption and transport of Cd, Cu, Ni, Pb and Zn.

    Science.gov (United States)

    Cutillas-Barreiro, Laura; Paradelo, Remigio; Igrexas-Soto, Alba; Núñez-Delgado, Avelino; Fernández-Sanjurjo, María José; Álvarez-Rodriguez, Esperanza; Garrote, Gil; Nóvoa-Muñoz, Juan Carlos; Arias-Estévez, Manuel

    2016-09-01

    Bark from Pinus pinaster is one of the most abundant forestry wastes in Europe, and among the proposed technologies for its reutilization, the removal of heavy metals from wastewater has been gaining increasing attention. In this work, we have studied the performance of pine bark for heavy metal biosorption on competitive systems. Pb, Cu, Ni, Zn and Cd sorption and desorption at equilibrium were studied in batch experiments, whereas transport was studied in column experiments. Batch experiments were performed adding simultaneously different concentrations (0.08-3.15mM) of two or more metals in solution to pine bark samples. Column experiments were performed with 10mM solutions of two metals or a 5mM solution of the five metals. In general, the results under competitive conditions were different to those obtained in monoelemental experiments. The multi-metal batch experiments showed the adsorption sequence Pb≈Cu>Cd>Zn>Ni for lower metal doses, Pb>Cu>Cd>Zn>Ni for intermediate doses, and Pb>Cu>Cd≈Zn≈Ni for high metal doses. Desorption followed the sequence Pbadsorption sites on pine bark. The transport experiments produced comparable results to those obtained in the batch experiments, with pine bark retention capacity following the sequence Pb>Cu>Zn>Cd>Ni. The presence of a second metal affected the transport of all the elements studied except Pb, and confirmed the strong influence of Pb and Cu on the retention of the other metals. These results can help to appropriately design decontamination systems using this forestry waste. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. A DFT study on Dichloro{(E-4-dimethylamino-N′-[(pyridin-2 ylmethylidene-κN]benzohydrazide-κO}M2+ (M=Zn, Cu, Ni and Co complexes: Effect of the metal over association energy and complex geometry

    Directory of Open Access Journals (Sweden)

    Mónica Andrea Gordillo Varela

    2016-09-01

    Full Text Available The molecular geometry of (E-4-dimethylamino-N′-[(pyridin-2-ylmethylidene- N]benzohydrazide (C15H16N4O complexed with M2+ (M=Zn, Cu, Ni, Fe, Mn, Ca and Co ions were calculated, using density functional theory (B3LYP with 6-31G(d, p basis set. Vibrational frequencies were computed in order to verify the absence of imaginary vibrational frequencies, fact that confirms the global minimum in geometry optimization. Molecular geometry parameters (bond lengths and angles for Cu2+ and Zn2+ complexes were compared with crystallographic data previously reported, showing good correlation. Binding energies for all complexes were computed at B3LYP/6-31G++(d, p level of theory. These calculations indicate that Cu-L is the lowest favorable complex, Cu2+ corresponds to the smallest cation on the present study. In the other hand, Ca-L, one of the less favorable complex, corresponds to the biggest cation analyzed in the present study. Molecular orbital analysis was carried out showing variations in energy differences between HOMO-LUMO values in function of the metallic ion employed.

  10. Thermally evaporated indium-free, transparent, flexible SnO2/AgPdCu/SnO2 electrodes for flexible and transparent thin film heaters.

    Science.gov (United States)

    Kim, Doo-Hee; Cho, Kyung-Su; Kim, Han-Ki

    2017-05-31

    We investigated the characteristics of themally evaporated SnO2/Ag-Pd-Cu (APC)/SnO2 multilayer films for applications as damage-free, indium-free, flexible, and transparent electrodes for high performance flexible and transparent thin film heaters (TFHs). The top and bottom SnO2 layers and APC interlayer were prepared by a multi-source evaporation process, and the effect of the thickness of each layer on the resistivity, optical transmittance, and mechanical flexibility of the SnO2/APC/SnO2 electrodes was investigated in detail. Based on a figure of merit value, we obtained a SnO2/APC/SnO2 electrode with a low sheet resistance of 9.42 Ohm/square and a high optical transmittance of 91.14%. In addition, we examined the mechanical properties of the SnO2/APC/SnO2 electrode using various bending tests such as inner bending, outer bending, dynamic fatigue, and a twisting test. By comparing the crack shape of the SnO2/APC/SnO2 electrode bent beyond the critical bending radius (2~3 mm), we suggest a possible crack formation mechanism for the SnO2/APC/SnO2 electrodes. Furthermore, we evaluated the feasibility of the SnO2/APC/SnO2 electrodes for flexible and transparent TFHs. By correlating the sheet resistance of the SnO2/APC/SnO2 electrode and the performance of TFHs, we show the importance of transparent electrodes for high performance flexible and transparent TFHs.

  11. Lack of dependence between intrinsic magnetic damping and perpendicular magnetic anisotropy in Cu(t{sub Cu})/[Ni/Co]{sub N} multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Minghong [Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433 (China); Li, Wei [State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062 (China); Ren, Yang [School of Physics and Astronomy, Yunnan University, Kunming 650000 (China); Zhang, Zongzhi, E-mail: zzzhang@fudan.edu.cn [Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433 (China); Jin, Q.Y. [Key Laboratory of Micro and Nano Photonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, Shanghai 200433 (China)

    2017-04-15

    The correlation between magnetic damping and perpendicular magnetic anisotropy has been investigated in Cu(t{sub Cu})/[Ni/Co]{sub N} multilayers by time-resolved magneto-optical Kerr effect. The uniaxial magnetic anisotropy constant K{sub u} is varied in the range of 3.0–3.6 Merg/cm{sup 3} by tuning either multilayer repetition number N or Cu thickness t{sub Cu}. It is found that the PMA strength K{sub u} increases with the increase of N, while the damping constant α{sub 0} keeps nearly a constant of 0.025, implying the intrinsic damping is independent of the K{sub u} tuned by N. In contrast, as t{sub Cu} increases from 2.5 to 20 nm, the α{sub 0} value rises continuously up to 0.040, in spite of the rather weak enhancement in K{sub u} and its non-monotonic variation behavior. We consider the constant α{sub 0} with N is due to the unchanged spin-orbit coupling strength at each Co/Ni interface, while the obvious enhancement in α{sub 0} with t{sub Cu} results mainly from the increased degree of spin disordering at the rougher Cu/Ni interface. - Highlights: • The perpendicular magnetic anisotropy K{sub u} is tuned in Cu(t{sub Cu})/[Ni/Co]{sub N} system. • The intrinsic magnetic damping is found to be independent K{sub u}. • Extrinsic damping increases with t{sub Cu} due to large interfacial spin disordering.

  12. Prediction of hidden Au and Cu-Ni ores from depleted mines in Northwestern China: four case studies of integrated geological and geophysical investigations

    Science.gov (United States)

    Shen, Ping; Shen, Yuanchao; Liu, Tiebing; Li, Guangming; Zeng, Qingdong

    2008-07-01

    Integrated geological and geophysical investigations were carried out in 26 active mines in Northwestern China during the period 2001-2006 to explore for hidden extensions of known ore bodies and to search for new mineralization. This paper presents four case studies from northwest China: the Kuoerzhenkuoa volcanogenic hydrothermal gold deposit, the Nanjinshan breccia-associated gold deposit, the Duolanasayi deposit, associated with a ductile-shear zone, and the Hulu magmatic Cu-Ni sulfide deposit. In these studies, detailed mine-scale geological studies were carried out to determine the location and controls on ore formation. Based on these investigations and a review of previous exploration data, genetic models for the deposits were evaluated, and specific new targets were generated. These target areas were tested with surface geophysical surveys using the Stratagem EH4 system, a hybrid-source magnetotellurics (MT) method. Analysis of the data obtained in the surveys identified geophysical target anomalies that were subsequently drilled. Many of these test holes demonstrate the presence of Au and Cu-Ni mineralization. Evaluation of the geological models was crucial in developing conceptual targets as a basis for surface geophysical surveys. These models established the most likely target areas where Au and Cu-Ni mineralization could occur, but they did not define the limits or the geometries of the mineralized zones. Hybrid MT surveys played an important role in defining the location of buried mineralized systems and in testing the validity of the conceptual targets. The resistivity cross-sections obtained by imaging the MT data established the boundaries and geometries of the host rocks, including the distribution of lithology, structures, alteration, and mineralization. The four case studies in this paper show how this integrated geological and geophysical approach was used successfully to discover hidden mineral deposits.

  13. Chemometric evaluation of Cd, Co, Cr, Cu, Ni (inductively coupled plasma optical emission spectrometry) and Pb (graphite furnace atomic absorption spectrometry) concentrations in lipstick samples intended to be used by adults and children.

    Science.gov (United States)

    Batista, Érica Ferreira; Augusto, Amanda dos Santos; Pereira-Filho, Edenir Rodrigues

    2016-04-01

    A method was developed for determining the concentrations of Cd, Co, Cr, Cu, Ni and Pb in lipstick samples intended to be used by adults and children using inductively coupled plasma optical emission spectrometry (ICP OES) and graphite furnace atomic absorption spectrometry (GF AAS) after treatment with dilute HNO3 and hot block. The combination of fractional factorial design and Desirability function was used to evaluate the ICP OES operational parameters and the regression models using Central Composite and Doehlert designs were calculated to stablish the best working condition for all analytes. Seventeen lipstick samples manufactured in different countries with different colors and brands were analyzed. Some samples contained high concentrations of toxic elements, such as Cr and Pb, which are carcinogenic and cause allergic and eczematous dermatitis. The maximum concentration detected was higher than the permissible safe limits for human use, and the samples containing these high metal concentrations were intended for use by children. Principal component analysis (PCA) was used as a chemometrics tool for exploratory analysis to observe the similarities between samples relative to the metal concentrations (a correlation between Cd and Pb was observed). Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Structural characterization of two new quaternary chalcogenides: CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Delgado, Gerzon E.; Grima-Gallardo, Pedro; Nieves, Luis, E-mail: gerzon@ula.ve [Universidad de Los Andes, Merida (Venezuela, Bolivarian Republic of); Cabrera, Humberto [Centro Multidisciplinario de Ciencias, Instituto Venezolano de Investigaciones Cientificas (IVIC), Merida (Venezuela, Bolivarian Republic of); Glenn, Jennifer R.; Aitken, Jennifer A. [Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA (United States)

    2016-11-15

    The crystal structure of the chalcogenide compounds CuCo{sub 2}InTe{sub 4} and CuNi{sub 2}InTe{sub 4} , two new members of the I-II{sub 2}-III-VI{sub 4} family, were characterized by Rietveld refinement using X-ray powder diffraction data. Both materials crystallize in the tetragonal space group I4-bar 2m (No. 121), Z = 2, with a stannite-type structure, with the binaries CoTe and NiTe as secondary phases. (author)

  15. Vapour condensation of R22 retrofit substitutes R417A, R422A and R422D on CuNi turbo C tubes

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Seara, Jose; Uhia, Francisco J.; Diz, Ruben; Dopazo, J. Alberto [Area de Maquinas y Motores Termicos, E.T.S. de Ingenieros Industriales, University of Vigo, Campus Lagoas-Marcosende No 9, 36310 Vigo (Spain)

    2010-01-15

    Heat transfer coefficients (HTCs) for outer condensation of R22 and vapours of its retrofit substitutes R417A, R422A and R422D on 90/10 CuNi Turbo C tubes were experimentally measured. The tubes have 19.05 mm nominal outside diameter, 40 fins per inch (1575 fpm) on the outer surface and a smooth inner surface. The effective condensing length per tube was 1895 mm. Experimental data are reported at vapour saturation temperature of 40 C and wall subcoolings from around 1.5 to 8 C. A rapid increase of the HTCs for low wall subcoolings attributable to the presence of the hydrocarbon in the mixtures was found. For wall subcoolings greater than around 3 C, the condensation HTCs slightly increase with raising the wall subcooling and they are for vapours of R417A, R422A and R422D lower by 65-76%, 24-31% and 60-67% than the HTCs for R22, respectively. Comparisons of the condensation performance amongst the different refrigerants and experimental enhancement factors for the condensation of R22 on 90/10 CuNi Turbo C tubes are reported in the paper. (author)

  16. Adsorption and magnetic properties of Cu11MO12 (M = Cu, Ni and Co: Ab initio study

    Directory of Open Access Journals (Sweden)

    I.A. Abdel-Latif

    Full Text Available Hydrazine is toxic material that is recently used in wide scale and so we need to develop efficient sensing systems with high flexibility, and low capital cost for control recognition the adsorption of such materials. The structural stability, electronic and magnetic properties of nanocomposite of Cu11MO12 (M = Cu, Ni and Co have been analyzed in the present work. By employing the density functional theory DFT based on ab initio approach, we studied the effect of hydrazine on the magnetic and electronic properties of Cu11MO12 (M = Cu, Ni and Co. The interaction between N2H4 molecules with the sorbent clusters is attributed to the donation – back donation mechanism. Ni and Co doping may lead to increase in electric conductivity of the CuO nanocluster. The total magnetic moments (μ showed that the magnetic moment of our clusters depends on the spin of electrons in 3d orbital and there is increase in the magnetic moment with substitution of Ni and Co. There is no change in the total magnetic moment as a result of the adsorption of hydrazine for Cu12O12 and Cu11NiO12 clusters while the change occurred only in Cu11CoO12 cluster.

  17. Electrochemiluminescent competitive immunosensor based on polyethyleneimine capped SiO2 nanomaterials as labels to release Ru(bpy)32+ fixed in 3D Cu/Ni oxalate for the detection of aflatoxin B1.

    Science.gov (United States)

    Wang, Yaoguang; Zhao, Guanhui; Li, Xiaojian; Liu, Li; Cao, Wei; Wei, Qin

    2018-03-15

    In this work, a highly-efficient competitive method-based electrochemiluminescence (ECL) immunosensor was proposed based on {[Ru(bpy)3][Cu2xNi2(1-x)(ox)3]}n (Cu/Ni/Ru) as luminophor to efficiently detect aflatoxins B1 (AFB1). Cu/Ni/Ru exhibited excellent ECL behavior. While polyethyleneimine capped silicon dioxide (PEI@SiO2) could decrease the ECL performance of Cu/Ni/Ru due that PEI could destroy the structure of Cu/Ni/Ru via producing the complex between PEI and metal ions (Cu(II)/Ni(II)), inducing the release of Ru(bpy)32+. Since Au nanoparticles can directly combine with antibody and antigen, the Cu/Ni/Ru and PEI@SiO2 was functionalized by Au nanoparticles. The quantitative detection of AFB1 was based on the competitive binding between AFB1-bovine serum albumin labeled Au-PEI@SiO2 (Au-PEI@SiO2-AFB1-BSA) and free AFB1 with antibody-AFB1 which immobilized on Au-Cu/Ni/Ru. The ECL signal increased with augmenting the concentrations of the free AFB1 due to less Au-PEI@SiO2-AFB1-BSA combining with antibodies. Under optimal conditions, the proposed immunosensor exhibited a wide linear range from 0.01ngmL-1 to 100ngmL-1 with a detection limit of 0.0039ngmL-1 (S/N = 3). The proposed immunosensor also provides a promising approach for ultrasensitive detection of other mycotoxins. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Facial synthesis of PtM (M = Fe, Co, Cu, Ni) bimetallic alloy nanosponges and their enhanced catalysis for oxygen reduction reaction.

    Science.gov (United States)

    Zhu, Zhijun; Zhai, Yanling; Dong, Shaojun

    2014-10-08

    Constructing electrocatalysts with enhanced activity and stability is necessary due to the increasing demands of the fuel cell industry. This work demonstrates a facile approach to synthesize well-defined three-dimensional (3D) PtM (M = Fe, Co, Cu, Ni) bimetallic alloy nanosponges (BANs) in the presence of Al. Significantly, with the aid of Al, the as-prepared BANs exhibit greatly enhanced electrochemistry catalytic activity in an oxygen reduction reaction (ORR), and PtFe BANs appear the best ORR property among the four BANs and commercial Pt/C catalysts. This work may provide a universal approach for convenient and large-scale fabrication of porous bimetallic nanocatalysts, thus providing promising potential application as an efficient cathodic component in fuel cells for industrial production.

  19. The effect of the T6 heat treatment on hardness and microstructure of the en AC-AlSi12CuNiMg alloy

    Directory of Open Access Journals (Sweden)

    J. Pezda

    2014-01-01

    Full Text Available Presented work discusses research results concerning the effect of the T6 heat treatment process, including soaking of the alloy near the solidus temperature, holding in this temperature and next cooling in cold water (20 oC, as well as exposing to the artificial ageing to check the change in HB hardness and microstructure of the EN AC-AlSi12Cu-NiMg (EN AC-48000 alloy modified with strontium and cast into metal moulds. The temperature range of solutioning and ageing treatments was selected on the basis of crystallization curves recorded with the use of thermal-derivative method. Performed investigations enabled to determine the optimal parameters (temperature and time of solutioning and ageing heat treatments and their effect on the change in alloy’s hardness.

  20. A field method using microcosms to evaluate transfer of Cd, Cu, Ni, Pb and Zn from sewage sludge amended forest soils to Helix aspersa snails.

    Science.gov (United States)

    Scheifler, R; Ben Brahim, M; Gomot-de Vaufleury, A; Carnus, J-M; Badot, P-M

    2003-01-01

    Juvenile Helix aspersa snails exposed in field microcosms were used to assess the transfer of Cd, Cu, Ni, Pb and Zn from forest soils amended with liquid and composted sewage sludge. Zn concentrations and contents were significantly higher in snails exposed to liquid and composted sludge after 5 and 7 weeks of exposure, when compared with control. Trends were less clear for the other metals. Present results show that Zn, among the cocktail of metallic trace elements (MTE) coming from sewage sludge disposal, represents the principal concern for food chain transfer and secondary poisoning risks. The microcosm design used in this experiment was well suited for relatively long-term (about 2 months) active biomonitoring with H. aspersa snails. The snails quickly indicated the variations of MTE concentrations in their immediate environment. Therefore, the present study provides a simple but efficient field tool to evaluate MTE bioavailability and transfer.

  1. INFLUENCE OF THE HOMOGENIZATION TEMPERATURE ON THE MICROSTRUCTURE AND PROPERTIES OF AlSi10CuNiMgMn ALLOY

    Directory of Open Access Journals (Sweden)

    Jaromir Cais

    2017-03-01

    Full Text Available The article examines the impact of changes in homogenization temperature in the hardening process on the microstructure of aluminum alloys. Samples where the research was conducted were cast from AlSi10CuNiMn alloy produced by gravity casting technology in metal mold. Subsequently, the castings were subjected to a heat treatment. In an experiment with changing temperature and staying time in the process of homogenization. The microstructure of the alloy was investigated by methods of light and electron microscopy. Examination of the microstructure has focused on changing the morphology of separated particles of eutectic silicon and intermetallic phases. Analysis of intermetallic phases was supplemented by an analysis of the chemical composition - EDS analysis. Effect of heat treatment on the properties investigated alloy was further complemented by Vickers microhardness. Investigated alloy is the result of longtime research conducted at Faculty of Production Technology and Management.

  2. Evaluation of Cd, Cr, Cu, Ni, and Pb in selected cosmetic products from Jordanian, Sudanese, and Syrian markets.

    Science.gov (United States)

    Massadeh, A M; El-Khateeb, M Y; Ibrahim, S M

    2017-08-01

    μg/g), Cu (0.60-7.40 μg/g), Ni (0.50-3.60 μg/g), and Pb (0.30-15.4 μg/g). Whereas, in Sudanese market the concentration ranges were: Cd (0.01-0.15 μg/g), Cr (0.00-27.9 μg/g), Cu (0.60-10.10 μg/g), Ni (0.00-5.70 μg/g), and Pb (0.02-3.80 μg/g). Also, the concentration ranges of heavy metals in Syrian market were: Cd (0.04-0.056 μg/g), Cr (0.24-0.83 μg/g), Cu (0.61-1.27 μg/g), Ni (0.73-1.41 μg/g), and Pb (4.85-27.70 μg/g). Results revealed that kohl samples have the highest concentration of most of the studied metals, particularly Pb. Based on the results obtained, it is likely to conclude the following: (i) It is not possible to completely eliminate the presence of heavy metals from cosmetic products after manufacturing. However, the quality of the products can be improved by careful selection of raw materials, taking in consideration heavy metal levels. (ii) Heavy metal concentration in lipstick differs with different manufacturers' colors and shade. Statistically significant associations between Pb level and the cosmetic type were found. (iii) Heavy metals levels including Cd, Cr, Cu, Ni, and Pb may impose risk in daily use and repeated application as well as in ingestion through the mouth even at concentration below the allowed limits. (iv) It is the manufacturers' responsibility to ensure that the finished cosmetic product contains the lowest levels possible of heavy metals. So it does not exceed the limits set by health authorities. Copyright © 2017 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

  3. Uptake of Cd, Cu, Ni and Zn by the water hyacinth, Eichhornia crassipes (mart.) solms from pulverised fuel ash (PFA) leachates and slurries

    Energy Technology Data Exchange (ETDEWEB)

    Cordes, K.B.; Mehra, A.; Farago, M.E.; Banerjee, D.K. [University of Derby, Derby (United Kingdom). School of Environmental and Applied Science

    2000-12-01

    The main solid waste product from coal-fired power stations is pulverised fuel ash (PFA). This study investigates the uptake of Cd, Cu, Ni and Zn by the aquatic plant E-crassipes grown in leachates and slurries prepared from two different PFA samples. PFA samples were obtained from Indraprastha Power Station (IPP stn.) in New Delhi, India and the Ratcliffe-on-Soar Power Station in the UK. Results show that E. crassipes has a high accumulation capacity for Cd, Cu, Ni and Zn from leachates and slurries generated from two different PFAs and uptake of these metals is stronger in the roots than in the tops of the plant. As the metal concentrations in the growth medium increase in the 1:5 PFA:DIW ratio as compared to the 1:50 ratio, metal accumulation (as indicated by accumulation factor (AF) values) from both leachates and slurries is higher for plants grown in the 1:50 (PFA:DIW) ratios than in the 1:5 ratios. Lower metal accumulation in the plants grown in slurries than in leachates is related to the high turbidity of growth medium in slurries resulting in ash particles adhering to the root surfaces thus reducing the surface area of metal absorption. In terms of neutralisation capacity of the pH of the growth medium, Eichhornia is seen to be able to reduce the pH of all leachates. Accumulation of Cd and Zn by the plant is higher from the lower pH IPP leachates than the Ratcliffe leachates, indicating that these metals are more soluble and bioavailable in the acidic medium. Accumulation of Cu and Ni is independent of the pH of the leachates; indicating that there may be other contributory factors. 78 refs., 7 tabs.

  4. Comparison of properties and microstructures of Trefimetaux CuNiBe and Hycon 3HP {sup TM} before and after neutron irradiation. (ITER R and D Task no. T213)

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, D.J. [Pacific Northwest National Lab., Materials Development. Group, Richland (United States); Eldrup, M.; Toft, P.; Singh, B.N

    2000-07-01

    The precipitation strengthened CuNiBe alloys are among the three candidate copper alloys that are being evaluated for application in the first wall, divertor, and limiter components of ITER. Generally, CuNiBe alloys have higher strength but poorer conductivity compared to CuCrZr and Cu-A1{sub 2}O{sub 3} alloys. Brush-Wellman Inc. has developed an improved version of their Hycon CuNiBe alloy that has higher conductivity while maintaining a reasonable level of strength. In the present work we have investigated the physical and mechanical properties of the Hycon 3HP{sup TM} alloy both before and after neutron irradiation and have compared its microstructure and properties with the European CuNiBe candidate alloy manufactured by Trefimetaux. Tensile specimens of both alloys were irradiated in the DR-3 reactor at Risoe to displacement dose levels of up to 0.3 dpa at 100, 250 and 350 {sup d}eg{sup C}. Both alloys were tensile tested in vacuum in the unirradiated and irradiated conditions at 100, 250 and 350 {sup d}eg{sup C} and the microstructures of the alloys were investigated using transmission electron microscopy. Electrical resistivity measurements were made on tensile specimens be-fore and after irradiation; all measurements were made at 23 {sup d}eg{sup C}. Results of these investigations are presented and discussed in terms of the sensitivity of these alloys to test temperature, which becomes increasingly problematic when the irradiation and test temperature reaches 250 {sup d}eg{sup C} and above. (au)

  5. Trace metals (Cd, Cu, Ni, and Zn) in blood and eggs of the sea turtle Lepidochelys olivacea from a nesting colony of Oaxaca, Mexico.

    Science.gov (United States)

    Páez-Osuna, Federico; Calderón-Campuzano, María F; Soto-Jiménez, Martín F; Ruelas-Inzunza, Jorge R

    2010-11-01

    Trace metals (Cd, Cu, Ni, and Zn) concentrations were assessed in the sea turtle Lepidochelys olivacea from a nesting colony of Oaxaca, Mexico. Twenty-five female turtles were sampled, a total of 250 eggs were collected during the "arribada" event of the 2005-2006 season. Zn concentrations were highest in the yolk [72.3 ± 10.9 μg/g dry weight (dw)] and blood (58.4 ± 4.7 μg/g dw), whereas Ni concentrations were highest in the shell (48.5 ± 12.9 μg/g dw). The mean concentrations of Cu, and Cd in the analyzed tissues were lower than those reported in other sea turtle species. However, Zn and Ni concentrations in the yolk and shell, respectively, had the same distribution pattern observed at loggerhead and green turtles. On the basis of one nesting season, the maternal transfer and/or the excretion rates of trace metals via eggs-laying, estimated in terms of metal burdens in whole body, were 0.2, 7.8, 3.4, and 21.5% for Cd, Cu, Zn, and Ni, respectively.

  6. Accumulation of heavy metals (Cd, Cr, Cu, Ni and Zn) in Raphanus sativus L. and Spinacia oleracea L. plants irrigated with industrial effluent.

    Science.gov (United States)

    Pandey, S N

    2006-05-01

    Effluent from electroplating industry contains various heavy metals like Cd, Cr, Cu, Ni and Zn, which are used in electroplating process of industry. Effluent was slightly greenish in colour and pungent in odour. Physico-chemical properties like total suspended solids (TSS), total solids (TS), alkalinity, Biological oxygen demand (BOD), and Chemical oxygen demand (COD) showed higher values in effluent with high metal contents like Cd, 0.013; Cr, 0.093; Ni, 0.935 and Zn 4.76 mg l(-1). plants of S. oleracea and R. sativus were raised in uncontaminated alluvial soil of Lucknow by soil pot culture method and irrigated with industrial effluent, showed visual toxic symptoms like stunted growth, necrosis followed by chlorosis in leaves and finally death of the plants. Severity of toxicity was less in plants treated with diluted effluent (50%). High accumulation of Cr, 302.0; Cu, 81.2; Ni, 155.1 and Zn 146.8 microg g(-1) dry weight in S. oleracea and Cr, 198.0; Cu, 41.0; Ni, 84.3 and Zn, 140.2 microg g(-1) dry weight in R. sativus were determined. Tissue concentration of metals and toxic effects was more in S. oleracea plants. The tissue concentration of metals showed much higher values in treated plants than that of their respective control.

  7. Temporal dynamics of pore water concentrations of Cd, Co, Cu, Ni, and Zn and their controlling factors in a contaminated floodplain soil assessed by undisturbed groundwater lysimeters.

    Science.gov (United States)

    Shaheen, Sabry M; Rinklebe, Jörg; Rupp, Holger; Meissner, Ralph

    2014-08-01

    We aimed to assess the dynamics of pore water concentrations of Cd, Co, Cu, Ni, Zn and their controlling factors (EH, pH, DOC, Fe, Mn, and SO4(2-)) in a contaminated floodplain soil under different flood-dry-cycles. Two parallel undisturbed groundwater lysimeters (mean values presented) were used for long term (LT; 94 days) and short term (ST; 21 days) flood-dry-cycles. Reducing conditions under LT lead to low EH and pH, while DOC, Co, Fe, Mn, and Ni increased. Cadmium, Cu, Zn, and SO4(2-) increased under oxidizing conditions during ST. Cobalt and Ni revealed a similar behavior which seem to governed by EH/pH, Mn, Fe, and DOC. Cadmium, Cu, and Zn reveal a similar fate; their dynamics were affected by EH/pH, DOC, and SO4(2-). Our findings suggest that a release of Cd, Cu, Co, Fe, Mn, Ni, and Zn under different flood-dry-cycles can assumed what might create potential environmental risks in using metal-enriched floodplain soils. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Atmospheric deposition of Pb, Cu, Ni, As, Sb, V, Cr, Co, Cd and Zn recorded in the Misten peat bog (Hautes-Fagnes, Belgium) during the Industrial Revolution

    Science.gov (United States)

    Allan, M.; Le Roux, G.; De Vleeschouwer, F.; Mattielli, N.; Fagel, N.

    2012-04-01

    A 40 cm peat core was studied from ombrotrophic bog in Western Europe (Misten bog, Hautes-Fagnes, Belgium). Trace metal and metalloid content (TM) and Pb isotopes were analysed by Q-ICP-MS and MC-ICP-MS, respectively. We focused our attention to a selected number of TM according to their specific enrichment (i.e. Pb, Cu, Ni, As, Sb, Cr, Co, V, Cd and Zn). Our aims were: 1) to investigate TM mobility; 2) to determine TM accumulation rates and 3) to link TM accumulation rates with established histories of anthropogenic atmospheric emission. According to 210Pb and 14C data the studied peat core section covered the last two centuries. The general agreement in TM concentration and flux profiles suggested that all TM (except Zn and Cd), were immobile in the Misten peat bog. The temporal increase of TM fluxes between the inception of the Industrial Revolution and the present vary by a factor of 5 to 50 according to TM. The maximum fluxes of TM were found between 1991 and 1995 AD. The coal consumption and metallurgical activities were the predominant source of pollution. The historical TM profiles in the Misten peat profile are in agreement with other European records, reflecting the influence of regional European pollution.

  9. A field method using microcosms to evaluate transfer of Cd, Cu, Ni, Pb and Zn from sewage sludge amended forest soils to Helix aspersa snails

    Energy Technology Data Exchange (ETDEWEB)

    Scheifler, R.; Brahim, M.B.; Gomot-de Vaufleury, A.; Carnus, J.-M.; Badot, P.-M

    2003-04-01

    Helix aspersa snails exposed in field microcosms were used to evaluate metallic trace elements transfer from forest soil amended with composted and liquid sewage sludge. - Juvenile Helix aspersa snails exposed in field microcosms were used to assess the transfer of Cd, Cu, Ni, Pb and Zn from forest soils amended with liquid and composted sewage sludge. Zn concentrations and contents were significantly higher in snails exposed to liquid and composted sludge after 5 and 7 weeks of exposure, when compared with control. Trends were less clear for the other metals. Present results show that Zn, among the cocktail of metallic trace elements (MTE) coming from sewage sludge disposal, represents the principal concern for food chain transfer and secondary poisoning risks. The microcosm design used in this experiment was well suited for relatively long-term (about 2 months) active biomonitoring with H. aspersa snails. The snails quickly indicated the variations of MTE concentrations in their immediate environment. Therefore, the present study provides a simple but efficient field tool to evaluate MTE bioavailability and transfer.

  10. Evaluation of different strategies for quantitative depth profile analysis of Cu/NiCu layers and multilayers via pulsed glow discharge - Time of flight mass spectrometry

    Science.gov (United States)

    Muñiz, Rocío; Lobo, Lara; Németh, Katalin; Péter, László; Pereiro, Rosario

    2017-09-01

    There is still a lack of approaches for quantitative depth-profiling when dealing with glow discharges (GD) coupled to mass spectrometric detection. The purpose of this work is to develop quantification procedures using pulsed GD (PGD) - time of flight mass spectrometry. In particular, research was focused towards the depth profile analysis of Cu/NiCu nanolayers and multilayers electrodeposited on Si wafers. PGDs are characterized by three different regions due to the temporal application of power: prepeak, plateau and afterglow. This last region is the most sensitive and so it is convenient for quantitative analysis of minor components; however, major elements are often saturated, even at 30 W of applied radiofrequency power for these particular samples. For such cases, we have investigated two strategies based on a multimatrix calibration procedure: (i) using the afterglow region for all the sample components except for the major element (Cu) that was analyzed in the plateau, and (ii) using the afterglow region for all the elements measuring the ArCu signal instead of Cu. Seven homogeneous certified reference materials containing Si, Cr, Fe, Co, Ni and Cu have been used for quantification. Quantitative depth profiles obtained with these two strategies for samples containing 3 or 6 multilayers (of a few tens of nanometers each layer) were in agreement with the expected values, both in terms of thickness and composition of the layers.

  11. Total oxidation of benzene over ACo2O4 (A = Cu, Ni and Mn) catalysts: In situ DRIFTS account for understanding the reaction mechanism

    Science.gov (United States)

    Wang, Xiuyun; Zhao, Weitao; Wu, Xiangwei; Zhang, Tianhua; Liu, Yi; Zhang, Kai; Xiao, Yihong; Jiang, Lilong

    2017-12-01

    Mesoporous ACo2O4 (A = Cu, Ni and Mn) catalysts with high surface area were synthesized by a simple co-nanocasting approach using SBA-15 as a hard template. Their catalytic performances for total oxidation of benzene were tested and physicochemical properties were characterized in detail by means of XRD, N2 physisorption, TEM/HR-TEM, XPS, H2-TPR, O2-TPD-MS and in situ DRIFTS. The results demonstrate that benzene conversion in MnCo2O4 is more than 90% at 238 °C, which is higher than that of NiCo2O4 and CuCo2O4. The superior catalytic activity in MnCo2O4 is associated with its highly ordered mesoporous structure, higher surface Mn concentration and more active oxygen species. In situ DRIFTS results indicate that the lattice oxygen species are participated in the generation of carboxylates intermediate species over ACo2O4, while the surface active oxygen species favor the oxidation of carboxylates species to final products. All the results indicate that the oxidation of benzene in ACo2O4 catalysts consist of MvK and L-H mechanisms.

  12. The evaluation of growth and phytoextraction potential of Miscanthus x giganteus and Sida hermaphrodita on soil contaminated simultaneously with Cd, Cu, Ni, Pb, and Zn.

    Science.gov (United States)

    Kocoń, Anna; Jurga, Beata

    2017-02-01

    One of the cheapest, environmentally friendly methods for cleaning an environment polluted by heavy metals is phytoextraction. It builds on the uptake of pollutants from the soil by the plants, which are able to grow under conditions of high concentrations of toxic metals. The aim of this work was to assess the possibility of growing and phytoextraction potential of Miscanthus x giganteus and Sida hermaphrodita cultivated on two different soils contaminated with five heavy metals simultaneously: Cd, Cu, Ni, Pb, and Zn. A 3-year microplot experiment with two perennial energy crops, M. x giganteus and S. hermaphrodita, was conducted in the experimental station of IUNG-PIB in Poland (5° 25' N, 21° 58 'E), in the years of 2008-2010. Miscanthus was found more tolerant to concomitant soil contamination with heavy metals and produced almost double biomass than Sida in all three tested years, independent of soil type. Miscanthus collected greater amount of heavy metals (except for cadmium) in the biomass than Sida. Both energy crops absorb high levels of zinc, lower levels of lead, copper, and nickel, and absorbed cadmium at least, generally more metals were taken from the sandy soil, where plants also yielded better. Photosynthesis net rate of Miscanthus was on average 40% higher compared to Sida. Obtained results indicate that M. x giganteus and S. hermaphrodita can successfully be grown on moderately contaminated soil with heavy metals.

  13. Produção de hidrogênio a partir da reforma a vapor de etanol utilizando catalisadores Cu/Ni/gama-Al2o3 Hydrogen production by ethanol steam reforming using Cu/Ni/gamma-Al2o3 catalysts

    Directory of Open Access Journals (Sweden)

    Thaísa A. Maia

    2007-04-01

    Full Text Available Cu/Ni/gamma-Al2O3 catalysts were prepared by an impregnation method with 2.5 or 5% wt of copper and 5 or 15% wt of nickel and applied in ethanol steam reforming. The catalysts were characterized by atomic absorption spectrophotometry, X-ray diffraction, temperature programmed reduction with hydrogen and nitrogen adsorption. The samples showed low crystallinity, with the presence of CuO and NiO, both as crystallites and in dispersed phase, as well as of NiO-Al2O3. The catalytic tests carried out at 400 ºC, with a 3:1 water/ethanol molar ratio, indicated the 5Cu/5Ni/Al2O3 catalyst as the most active for hydrogen production, with a hydrogen yield of 77% and ethanol conversion of 98%.

  14. SAE 1045 steel/WC-Co/Ni-Cu-Ni/SAE 1045 steel joints prepared by dynamic diffusion bonding: Microelectrochemical studies in 0.6 M NaCl solution

    Energy Technology Data Exchange (ETDEWEB)

    Andreatta, Francesco, E-mail: francesco.andreatta@uniud.i [Dipartimento di Scienze e Tecnologie Chimiche, Universita Degli Studi di Udine, Via del Cotonificio 108, 33100 Udine (Italy); Matesanz, Laura [Departamento de Ciencia de los Materiales e Ingenieria Metalurgica, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); Akita, Adriano H. [UNESP, Instituto de Quimica, CP 355, 14800-900 Araraquara, SP (Brazil); Paussa, Luca; Fedrizzi, Lorenzo [Dipartimento di Scienze e Tecnologie Chimiche, Universita Degli Studi di Udine, Via del Cotonificio 108, 33100 Udine (Italy); Fugivara, Cecilio S. [UNESP, Instituto de Quimica, CP 355, 14800-900 Araraquara, SP (Brazil); Gomez de Salazar, Jose M. [Departamento de Ciencia de los Materiales e Ingenieria Metalurgica, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); Benedetti, Assis V. [UNESP, Instituto de Quimica, CP 355, 14800-900 Araraquara, SP (Brazil)

    2009-12-30

    Corrosion of SAE 1045 steel/WC-Co/Ni-Cu-Ni/SAE 1045 steel interfaces was investigated in 0.6 M NaCl solution using an electrochemical microcell, which enables local electrochemical characterization at the micrometer scale. Two pieces of steel, one with a WC-Co coating covered with Ni (12 mum) and Cu (5 mum) layers, and the other with a Ni (15 mum) layer, were welded by dynamic diffusion bonding. A WC-Co coating was applied to the steel by the high velocity oxygen-fuel process, and Ni-Cu and Ni layers by electroplating. Polarization curves were recorded using an electrochemical microcell. Different regions of welded samples were investigated, including steel, cermet coating, and steel/cermet and steel/Ni-Cu-Ni/cermet interfaces. Optical and electronic microscopes were employed to study the corroded regions. Potentiodynamic polarization curves obtained using the microcell revealed that the base metal was more susceptible to corrosion than the cermet. In addition, cermet steel/cermet and steel/Ni-Cu-Ni/cermet joints exhibited different breakdown potentials. Steel was strongly corroded in the regions adjacent to the interfaces, while the cermet was less corroded. Iron oxides/hydroxides and chloride salts were the main corrosion products of steel. After removal of the superficial layer of corrosion products, iron oxides were mainly observed. Chloride ions were detected mainly on a copper-enriched layer placed between two Ni-enriched layers.

  15. Estudio DRX en Materiales Catalizadores Cu-Ni-SiO2 para Hidrogenación de aceite de soya. Desarrollo de estructura cristalina y actividad catalítica

    Directory of Open Access Journals (Sweden)

    Gloria I. Cubillos

    2009-01-01

    Full Text Available Para buscar elementos experimentales que soporten la hipótesis según la cual se forman estructuras cristalinas Cu-Ni o eventualmente Cu-Ni-SiO2 en la síntesis de catalizadores para la hidrogenación de aceite de soya, se prepararon mezclas de estos tres materiales a partir de sales de los metales con sílice (aerosil. Se calcinaron a 270oC y se redujeron a 330oC en atmósfera de hidrógeno. En  los materiales reducidos se  estudió el difractógrama de RX en el rango 37 a 53 grados, y se comparó con el difractógrama de aleaciones Cu-Ni, en las cuales se conoce la formación  de cristales mixtos, y  con los difractógramas de los elementos puros Cu y Ni.  Los resultados muestran que se presentan señales de difracción diferentes a las señales de los componentes puros. La actividad catalítica se muestra diferente en los materiales que presentan distorsión en su estructura cristalina.  

  16. A numerical transport model for predicting the distributions of Cd, Cu, Ni, Pb and Zn in the southern North Sea: the sensitivity of model results to the uncertainties in the magnitudes of metal inputs

    Science.gov (United States)

    Tappin, A. D.; Burton, J. D.; Millward, G. E.; Statham, P. J.

    1997-10-01

    A new transport model for metals (named NOSTRADAMUS) has been developed to predict concentrations and distributions of Cd, Cu, Ni, Pb and Zn in the southern North Sea. NOSTRADAMUS is comprised of components for water, inorganic and organic suspended particulate matter transport; a primary production module contributes to the latter component. Metal exchange between dissolved (water) and total suspended particulate matter (inorganic + organic) phases is driven by distribution coefficients. Transport is based on an existent 2-D vertically integrated model, incorporating a 35 × 35 km grid. NOSTRADAMUS is largely driven by data obtained during the Natural Environment Research Council North Sea Project (NERC NSP). The sensitivity of model predictions to uncertainties in the magnitudes of metal inputs has been tested. Results are reported for a winter period (January 1989) when plankton production was low. Simulated ranges in concentrations in regions influenced by the largest inflows, i.e. the NE English coast and the Southern Bight, are similar to the ranges in the errors of the concentrations estimated at the northern and southern open sea boundaries of the model. Inclusion of uncertainties with respect to atmospheric (up to ± 54%) and riverine (± 30%) inputs makes little difference to the calculated concentrations of both dissolved and particulate fractions within the southern North Sea. When all the errors associated with the inputs are included there is good agreement between computed and observed concentrations, and that for dissolved and particulate Cd, Cu and Zn, and dissolved Ni and Pb, many of the observations fall within, or are close to, the range of values generated by the model. For particulate Pb, model simulations predict concentrations of the right order, but do not reproduce the large scatter in actual concentrations, with simulated concentrations showing a bias towards lower values compared to those observed. A factor which could have contributed

  17. How easy is CO2 fixation by M-C bond containing complexes (M = Cu, Ni, Co, Rh, Ir)?

    KAUST Repository

    Nolan, Steve

    2015-11-27

    A comparison between different M–C bonds (M = Cu(I), Ni(II), Co(I), Rh(I) and Ir(I)) has been reported by using density functional theory (DFT) calculations to explore the role of the metal in the fixation or incorporation of CO2 into such complexes. The systems investigated are various metal based congeners of the Ir-complex 8 [(cod)(IiPr)Ir-CCPh], with a ligand scaffold based on cod and IiPr ligands (cod = 1,5-cyclooctadiene; IiPr = 1,3-bis(isopropyl)imidazol-2-ylidene). The results of this study show that the calculated CO2 insertion barriers follow the trend: Cu(I) (20.8 kcal mol−1) < Rh(I) (30.0 kcal mol−1) < Co(I) (31.3 kcal mol−1) < Ir(I) (37.5 kcal mol−1) < Ni(II) (45.4 kcal mol−1), indicating that the Cu(I) based analogue is the best CO2 fixer, while Ni(II) is the worst in the studied series.

  18. Simulation of Zr content in TiZrCuNi brazing filler metal for Ti6Al4V alloy

    Energy Technology Data Exchange (ETDEWEB)

    Yue, Xishan [Northwestern Polytechnical University, School of Astronautics, Xi' an (China); AVIC Beijing Aeronautical Manufacturing Technology Research Institute, Aeronautical Key Laboratory for Welding and Joining Technology, Beijing (China); Xie, Zonghong [Northwestern Polytechnical University, School of Astronautics, Xi' an (China); Jing, Yongjuan [AVIC Beijing Aeronautical Manufacturing Technology Research Institute, Aeronautical Key Laboratory for Welding and Joining Technology, Beijing (China)

    2017-07-15

    To optimize the Zr content in Ti-based filler metal, the covalent electron on the nearest atoms bond in unit cell (n{sub A}{sup u-v}) with Ti-based BCC structure was calculated, in which the brazing temperature was considered due to its influence on the lattice parameter. Based on EET theory (The Empirical Electron Theory for solid and molecules), n{sub A}{sup u-v} represents the strength of the unit cell with defined element composition and structure, which reflects the effect from solid solution strengthening on the strength of the unit cell. For Ti-Zr-15Cu-10Ni wt% filler metal, it kept constant as 0.3476 with Zr as 37.5 ∝ 45 wt% and decreased to 0.333 with Zr decreasing from 37.5 to 25 wt%. Finally, it increased up to 0.3406 with Zr as 2 ∝ 10 wt%. Thus, Ti-based filler metal with Zr content being 2 ∝ 10 wt% is suggested based on the simulation results. Moreover, the calculated covalent electron of n{sub A}{sup u-v} showed good agreement with the hardness of the joint by filler 37.5Zr and 10Zr. The composition of Ti-10Zr-15Cu-10Ni wt% was verified in this study with higher tensile strength of the brazing joint and uniform microstructure of the interface. (orig.)

  19. Simulation of Zr content in TiZrCuNi brazing filler metal for Ti6Al4V alloy

    Science.gov (United States)

    Yue, Xishan; Xie, Zonghong; Jing, Yongjuan

    2017-07-01

    To optimize the Zr content in Ti-based filler metal, the covalent electron on the nearest atoms bond in unit cell ( n A u-v ) with Ti-based BCC structure was calculated, in which the brazing temperature was considered due to its influence on the lattice parameter. Based on EET theory (The Empirical Electron Theory for solid and molecules), n_{{A}}^{{u - v}} represents the strength of the unit cell with defined element composition and structure, which reflects the effect from solid solution strengthening on the strength of the unit cell. For Ti-Zr-15Cu-10Ni wt% filler metal, it kept constant as 0.3476 with Zr as 37.5˜45 wt% and decreased to 0.333 with Zr decreasing from 37.5 to 25 wt%. Finally, it increased up to 0.3406 with Zr as 2˜10 wt%. Thus, Ti-based filler metal with Zr content being 2˜10 wt% is suggested based on the simulation results. Moreover, the calculated covalent electron of n A u-v showed good agreement with the hardness of the joint by filler 37.5Zr and 10Zr. The composition of Ti-10Zr-15Cu-10Ni wt% was verified in this study with higher tensile strength of the brazing joint and uniform microstructure of the interface.

  20. Subcellular metal partitioning in larvae of the insect Chaoborus collected along an environmental metal exposure gradient (Cd, Cu, Ni and Zn)

    Energy Technology Data Exchange (ETDEWEB)

    Rosabal, Maikel; Hare, Landis [Institut national de la Recherche scientifique, Centre Eau Terre Environnement (INRS-ETE), 490 de la Couronne, Quebec, Quebec, G1K 9A9 (Canada); Campbell, Peter G.C., E-mail: peter.campbell@ete.inrs.ca [Institut national de la Recherche scientifique, Centre Eau Terre Environnement (INRS-ETE), 490 de la Couronne, Quebec, Quebec, G1K 9A9 (Canada)

    2012-09-15

    Highlights: Black-Right-Pointing-Pointer Midge larvae were collected from 12 lakes representing Cd, Cu, Ni and Zn gradients. Black-Right-Pointing-Pointer Along the gradients, the heat-stable protein fractions increased for Cd, Ni and Cu. Black-Right-Pointing-Pointer However, this metal detoxification response was incomplete for Cd and Ni. Black-Right-Pointing-Pointer Concentrations of these two metals increased in putative metal-sensitive fractions. Black-Right-Pointing-Pointer Metal detoxification is Chaoborus is compared to that in other freshwater animals. - Abstract: Larvae of the phantom midge Chaoborus are common and widespread in lakes contaminated by metals derived from mining and smelting activities. To explore how this insect is able to cope with potentially toxic metals, we determined total metal concentrations and subcellular metal partitioning in final-instar Chaoborus punctipennis larvae collected from 12 lakes situated along gradients in aqueous Cd, Cu, Ni and Zn concentrations. Concentrations of the non-essential metals Cd and Ni were more responsive to aqueous metal gradients than were larval concentrations of the essential metals Cu and Zn; these latter metals were better regulated and exhibited only 2-3-fold increases between the least and the most contaminated lakes. Metal partitioning was determined by homogenization of larvae followed by differential centrifugation, NaOH digestion and heat denaturation steps so as to separate the metals into operationally defined metal-sensitive fractions (heat-denaturable proteins (HDP), mitochondria, and lysosomes/microsomes) and metal-detoxified fractions (heat stable proteins (HSP) and NaOH-resistant or granule-like fractions). Of these five fractions, the HSP fraction was the dominant metal-binding compartment for Cd, Ni and Cu. The proportions and concentrations of these three metals in this fraction increased along the metal bioaccumulation gradient, which suggests that metallothionein-like proteins

  1. Effects of tree vegetation and waste amendments on the fractionation of Cr, Cu, Ni, Pb and Zn in polluted mine soils.

    Science.gov (United States)

    Asensio, Verónica; Vega, Flora A; Singh, Bal Ram; Covelo, Emma F

    2013-01-15

    Soils at a depleted copper mine in Touro (Galicia, Spain) are physically and chemically degraded and have also polluted the surrounding area. Due to these environmental problems and the large area of these mine soils, the reclamation strategies carried out at Touro have consisted of planting trees (pine or eucalyptus), amending with waste material (sewage sludge and paper mill residues), or using both treatments. Tree planting has been carried out for 21 years and waste amending for 10. Two different zones were selected in the mine (the settling pond and mine tailing) in order to evaluate the effect of the different reclamation practices on the chemical fractions of Cr, Cu, Ni, Pb and Zn. The results showed that soils in the untreated sites were polluted by Cr and Cu. Planting pines and eucalyptus on mine soils decreased the concentration of these heavy metals in non-mobile soil fractions. Amendments also attenuated pollution by Cr and Cu as the wastes that were used had lower concentrations than the untreated mine soils. Planting trees increased Ni, Pb and Zn retention in the non-mobile fractions, preventing them from being leached into surrounding areas. However, caution should be exercised when adding organic wastes, as they can lead to increase concentrations of Ni, Pb and Zn and their phytoavailable form. The results also showed that changes in the chemical fractionation of heavy metals in soils was more influenced by the clay percentage and both dissolved and soil organic carbon (SOC and DOC) than by soil pH or cation exchange capacity. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. Hydrothermal alteration and Cu-Ni-PGE mobilization in the charnockitic rocks of the footwall of the South Kawishiwi intrusion, Duluth Complex, USA.

    Science.gov (United States)

    Benkó, Zsolt; Mogessie, Aberra; Molnár, Ferenc; Krenn, Kurt; Poulson, Simon R; Hauck, Steven; Severson, Mark; Arehart, Greg B

    2015-06-01

    In the Neoarchean (~ 2.7 Ga) contact metamorphosed charnockitic footwall of the Mesoproterosoic (1.1 Ga) South Kawishiwi intrusion of the Duluth Complex, the primary metamorphic mineral assemblage and Cu-Ni-PGE sulfide mineralization is overprinted by an actinolite + chlorite + cummingtonite + prehnite + pumpellyite + quartz + calcite hydrothermal mineral assemblage along 2-3 cm thick veins. In calcite, hosted by the hydrothermal alteration zones and in a single recrystallized quartz porphyroblast, four different fluid inclusion assemblages are documented; the composition of these fluid inclusions provide p-T conditions of the fluid flow, and helps to define the origin of the fluids and evaluate their role in the remobilization and reprecipitation of the primary metamorphic sulfide assemblage. Pure CO2 fluid inclusions were found as early inclusions in recrystallized quartz porphyroblast. These inclusions may have been trapped during the recrystallization of the quartz during the contact metamorphism of the footwall charnockite in the footwall of the SKI. The estimated trapping pressure (1.6-2.0 kbar) and temperature (810-920 °C) conditions correspond to estimates based on felsic veins in the basal zones of the South Kawishiwi intrusion. Fluid inclusion assemblages with CO2-H2O-NaCl and CH4-N2-H2O-NaCl compositions found in this study along healed microfractures in the recrystallized quartz porphyroblast establish the heterogeneous state of the fluids during entrapment. The estimated trapping pressure and temperature conditions (240-650 bar and 120-150 °C for CO2-H2O-NaCl inclusions and 315-360 bar and 145-165 °C for CH4-N2-H2O-NaCl inclusions) are significantly lower than the p-T conditions (> 700 °C and 1.6-2 kbar) during the contact metamorphism, indicating that this fluid flow might not be related to the cooling of the Duluth Complex and its contact aureole. The presence of chalcopyrite inclusions in these fluid inclusions and in

  3. Superior effect of Ni-substitution on the hydrogenation kinetics of Mg{sub 6}Pd{sub 1−x}TM{sub x} (TM = Ag, Cu, Ni) pseudo-binary compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ponthieu, M. [MIRE-Group, Laboratorio de Física de Materiales de Interés Energético, Dpto Física de Materiales, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid (Spain); ICMPE/CNRS-UPEC, UMR 7182, 2-8 rue Henri Dunant, 94320 Thiais (France); Fernández, J.F., E-mail: josefrancisco.fernandez@uam.es [MIRE-Group, Laboratorio de Física de Materiales de Interés Energético, Dpto Física de Materiales, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Cuevas, F. [ICMPE/CNRS-UPEC, UMR 7182, 2-8 rue Henri Dunant, 94320 Thiais (France); Laversenne, L. [Institut Néel, CNRS, Grenoble (France); Bodega, J.; Ares, J.R.; Sánchez, C. [MIRE-Group, Laboratorio de Física de Materiales de Interés Energético, Dpto Física de Materiales, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid (Spain)

    2015-10-05

    Highlights: • Kinetics of (de)hydrogenation of Mg{sub 6}(Pd,TM) TM = Ag, Cu and Ni compared. • Faster hydrogenation kinetics for the Ni compound. • Faster H-desorption for the Ni compound due to MgH{sub 2}/Mg{sub 2}NiH{sub 4} synergy. - Abstract: In this investigation, the H-sorption kinetics of Mg{sub 6}Pd and Mg{sub 6}Pd{sub 1−x}TM{sub x} (TM = Ag, Cu, Ni) pseudo-binary compounds at the TM solubility limit have been studied by isothermal hydrogen absorption, thermal desorption spectroscopy and in situ neutron diffraction. Among all studied compounds, the fastest absorption kinetics takes place for the Ni-substituted one. The fit of the absorption curves to established model equations for solid–gas reaction shows that hydrogenation is controlled by diffusion. As for desorption, the peak temperature for the Ni-substituted compound is 90 K below that of MgH{sub 2}/Mg system and is characterised by a low activation energy of 68 kJ/molH{sub 2}. To better understand these results, neutron diffraction experiments during in situ thermal desorption of deuterated Mg{sub 6}Pd and Mg{sub 6}Pd{sub 0.25}Ni{sub 0.75} compounds were carried out. These experiments demonstrate a synergetic effect between MgH{sub 2} and Mg{sub 2}NiH{sub 4} hydrides as responsible for the remarkable kinetics of the Ni-containing compound.

  4. Comparative study of digestion methods EPA 3050B (HNO₃--H₂O₂--HCl) and ISO 11466.3 (aqua regia) for Cu, Ni and Pb contamination assessment in marine sediments.

    Science.gov (United States)

    Peña-Icart, Mirella; Villanueva Tagle, Margarita E; Alonso-Hernández, Carlos; Rodríguez Hernández, Joelis; Behar, Moni; Pomares Alfonso, Mario S

    2011-07-01

    Knowing the metal extraction capacity of a digestion method is crucial for a better environmental interpretation of metal concentrations determined in sediments. One of the main problems at the present is the lack of harmonization of information obtained by two of the most popular sediment partial digestion methods: ISO 11466.3 (aqua regia) and EPA 3050B (HNO₃--H₂O₂--HCl). In the present work, the amount of Cu, Ni and Pb leached by using both methods was compared with the total content of those elements in marine sediments collected, as an example, from the Cienfuegos Bay, Cuba. Similar amounts of Cu were extracted by both methods; while leaching of Ni and Pb were different. Generally, the EPA method extracted more Ni than the ISO method. In contrast, Pb was extracted in a larger amount by the ISO method. Some explanations are given for the observed results. X-ray Diffraction, X-ray Fluorescence, Particle Induced X-ray Emission Spectrometry and Energy Dispersive X-ray coupled to Scanning Electron Microscopy were employed for this purpose. On the other hand, none of the methods studied extracted simultaneously the fraction of all the metals, probably provided by human activity (Theoretical Anthropogenic Fraction) in both sediments studied. The use of ISO 11466.3 or EPA 3050B is recommended since the analytical performance parameters of both, in combination with Flame Atomic Absorption Spectrometry, are adequate. For a better environmental interpretation of the analytical results, information on the extraction efficiency of the selected method for specific elements and sediments under study should also be provided, together with the determined concentrations. Copyright © 2011 Elsevier Ltd. All rights reserved.

  5. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  6. Structural, catalytic/redox and electrical characterization of systems combining Cu-Ni with CeO{sub 2} or Ce{sub 1-x}M{sub x}O{sub 2-{delta}} (M = Gd or Tb) for direct methane oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Hornes, A.; Gamarra, D.; Conesa, J.C.; Bera, P.; Martinez-Arias, A. [Instituto de Catalisis y Petroleoquimica (CSIC), C/Marie Curie 2, Campus de Cantoblanco, 28049 Madrid (Spain); Munuera, G. [Universidad de Sevilla, C/Profesor Garcia Gonzalez s/n, Departamento de Quimica Inorganica, 41012 Sevilla (Spain); Fuerte, A.; Valenzuela, R.X.; Escudero, M.J. [CIEMAT, Avda, Complutense 22, 28040 Madrid (Spain); Daza, L. [Instituto de Catalisis y Petroleoquimica (CSIC), C/Marie Curie 2, Campus de Cantoblanco, 28049 Madrid (Spain); CIEMAT, Avda, Complutense 22, 28040 Madrid (Spain)

    2009-07-01

    The present work analyses bimetallic Cu-Ni formulations, in comparison to monometallic Cu ones, combined with CeO{sub 2} or other structurally related mixed oxides resulting from doping of the former with Gd or Tb, focusing to its possible use as anodes of solid oxide fuel cells (SOFC) for direct oxidation of methane. The main objective is the characterization of the various formulations at structural level as well as with regards to the redox changes taking place in the systems upon interaction with methane, in order to evaluate the effects induced by the presence of dopants. In the same sense, an analysis of thermal expansion and electrical properties of the systems is performed, considering its possible implantation in SOFC single cells. For the mentioned purposes, the systems have been analysed by means of CH{sub 4}-TPR tests subsequently followed by TPO tests, as well as by XRD, Raman and XPS, with the aim of exploring structural and redox changes produced in the systems and the formation of carbon deposits during such interactions. The results reveal significant modifications in the structural, catalytic/redox and electrical properties of the systems as a function of the presence of Ni and/or Gd and Tb dopants in the formulation. (author)

  7. MEMS Calculator

    Science.gov (United States)

    SRD 166 MEMS Calculator (Web, free access)   This MEMS Calculator determines the following thin film properties from data taken with an optical interferometer or comparable instrument: a) residual strain from fixed-fixed beams, b) strain gradient from cantilevers, c) step heights or thicknesses from step-height test structures, and d) in-plane lengths or deflections. Then, residual stress and stress gradient calculations can be made after an optical vibrometer or comparable instrument is used to obtain Young's modulus from resonating cantilevers or fixed-fixed beams. In addition, wafer bond strength is determined from micro-chevron test structures using a material test machine.

  8. Electrochemical performance and carbon deposition resistance of M-BaZr0.1Ce0.7Y0.1Yb0.1O3-δ (M = Pd, Cu, Ni or NiCu) anodes for solid oxide fuel cells

    Science.gov (United States)

    Li, Meng; Hua, Bin; Pu, Jian; Chi, Bo; Jian, Li

    2015-01-01

    Pd-, Cu-, Ni- and NiCu-BaZr0.1Ce0.7Y0.1Yb0.1O3-δ anodes, designated as M-BZCYYb, were prepared by impregnating M-containing solution into BZCYYb scaffold, and investigated in the aspects of electrocatalytic activity for the reactions of H2 and CH4 oxidation and the resistance to carbon deposition. Impregnation of Pd, Ni or NiCu significantly reduced both the ohmic (RΩ) and polarization (RP) losses of BZCYYb anode exposed to H2 or CH4, while Cu impregnation decreased only RΩ in H2 and the both in CH4. Pd-, Ni- and NiCu-BZCYYb anodes were resistant to carbon deposition in wet (3 mol. % H2O) CH4 at 750°C. Deposited carbon fibers were observed in Pd- and Ni-BZCYYb anodes exposed to dry CH4 at 750°C for 12 h, and not observed in NiCu-BZCYYb exposed to dry CH4 at 750°C for 24 h. The performance of a full cell with NiCu-BZCYYb anode, YSZ electrolyte and La0.6Sr0.4Co0.2Fe0.8O3-δ-Gd doped CeO2 (LSCF-GDC) cathode was stable at 750°C in wet CH4 for 130 h, indicating that NiCu-BZCYYb is a promising anode for direct CH4 solid oxide fuel cells (SOFCs). PMID:25563843

  9. Calculation Software

    Science.gov (United States)

    1994-01-01

    MathSoft Plus 5.0 is a calculation software package for electrical engineers and computer scientists who need advanced math functionality. It incorporates SmartMath, an expert system that determines a strategy for solving difficult mathematical problems. SmartMath was the result of the integration into Mathcad of CLIPS, a NASA-developed shell for creating expert systems. By using CLIPS, MathSoft, Inc. was able to save the time and money involved in writing the original program.

  10. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  11. Nanoporous microtubes obtained from a Cu-Ni metallic wire

    Science.gov (United States)

    Marano, Emanuele Francesco; Lussana, Danilo; Castellero, Alberto; Baricco, Marcello

    2016-03-01

    Nanoporous microtubes of a nickel-copper alloy were obtained from a Cu-44Ni-1Mn (wt%) commercial wire (200 μm diameter). A new synthesis method was established through three steps: 1) partial oxidation of the wire at 1173 K in air, 2) removal of the inner unoxidized core by chemical etching, 3) reduction in 10 bar hydrogen atmosphere. During oxidation, the segregation of Cu and Ni occurred because of their different diffusion coefficients in the corresponding oxides. As a consequence, pores were formed by Kirkendall effect and due to selective chemical etching of the different oxides. Additional porosity formed because of volume contraction during reduction with hydrogen. After reduction, the microtube shows a composition gradient from the inner wall (almost pure nickel) to the outer wall (almost pure copper). The process allowed to obtain microtubes with tuneable wall thickness and inner pores around 180 ± 80 nm. The morphological features developed suggest improved capillarity properties for applications in MEMS.

  12. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  13. New method for calculating comparative toxicity potential of cationic metals in freshwater: application to copper, nickel, and zinc.

    Science.gov (United States)

    Gandhi, Nilima; Diamond, Miriam L; van de Meent, Dik; Huijbregts, Mark A J; Peijnenburg, Willie J G M; Guinée, Jeroen

    2010-07-01

    Current practice in chemical hazard ranking and toxic impact assessments is to estimate fate and toxicity assuming the chemical exists in dissolved and particulate phases and, for metals, that all dissolved species are equally bioavailable. This introduces significant error since metal effects are related to the truly dissolved phase and free metal ion within it, not the total dissolved phase. We introduce a Bioavailability Factor (BF) to the calculation of hazard or Comparative Toxicity Potentials (CTPs) (also known as Characterization Factors; CFs) for use in Life Cycle Impact Assessment (LCIA). The method uses for calculation (1) USEtox for environmental fate, (2) WHAM 6.0 for metal partitioning and speciation in aquatic systems, and (3) Biotic Ligand Model (BLM) for average toxicity. For 12 EU water-types, we calculated medians (range) of CTPs of 1.5 x 10(4) (1.5 x 10(2) to 1.2 x 10(5)), 5.6 x 10(4) (9.4 x 10(3) to 4.1 x 10(5)), and 2.1 x 10(4) (7 x 10(3) to 5.8 x 10(4)) day*m(3)/kg for Cu, Ni, and Zn, respectively, which are up to approximately 1000 times lower than previous values. The greatest contributor to variability in CTPs was the BF, followed by toxicity Effect Factor (EF). The importance of the choice of water-type is shown by changes in the relative ranking of CTPs, which are equally influenced by water chemistry and inherent metal-specific differences.

  14. Magnetic Field Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...

  15. Alcohol Calorie Calculator

    Science.gov (United States)

    ... NIAAA College Materials Supporting Research Special Features CollegeAIM College Administrators Parents & Students Home > Special Features > Calculators > Alcohol Calorie Calculator Weekly Total 0 Calories Alcohol Calorie ...

  16. Multi-metallic Nanomaterials From Ni, Ag, Pd With Pt's Catalytic Activity

    KAUST Repository

    Huang, Kuo-Wei

    2015-06-04

    A trimetallic catalyst that is a combination of nickel, silver and palladium metal is described. The trimetallic catalyst can be used to produce hydrogen and is useful as a replacement for platinum in hydrogenation reactions.

  17. Test Your Calculator IQ.

    Science.gov (United States)

    Williams, David E.

    1981-01-01

    This short quiz for teachers is intended to help them to brush up on their calculator operating skills and to prepare for the types of questions their students will ask about calculator idiosyncracies. (SJL)

  18. Calculating correct compilers

    OpenAIRE

    Bahr, Patrick; Hutton, Graham

    2015-01-01

    In this article we present a new approach to the problem of calculating compilers. In particular, we develop a simple but general technique that allows us to derive correct compilers from high- level semantics by systematic calculation, with all details of the implementation of the compilers falling naturally out of the calculation process. Our approach is based upon the use of standard equational reasoning techniques, and has been applied to calculate compilers for a wide range of language f...

  19. Autistic Savant Calendar Calculators.

    Science.gov (United States)

    Patti, Paul J.

    This study identified 10 savants with developmental disabilities and an exceptional ability to calculate calendar dates. These "calendar calculators" were asked to demonstrate their abilities, and their strategies were analyzed. The study found that the ability to calculate dates into the past or future varied widely among these…

  20. Flexible Mental Calculation.

    Science.gov (United States)

    Threlfall, John

    2002-01-01

    Suggests that strategy choice is a misleading characterization of efficient mental calculation and that teaching mental calculation methods as a whole is not conducive to flexibility. Proposes an alternative in which calculation is thought of as an interaction between noticing and knowledge. Presents an associated teaching approach to promote…

  1. Core calculations of JMTR

    Energy Technology Data Exchange (ETDEWEB)

    Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

    1998-03-01

    In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

  2. Multiphase flow calculation software

    Science.gov (United States)

    Fincke, James R.

    2003-04-15

    Multiphase flow calculation software and computer-readable media carrying computer executable instructions for calculating liquid and gas phase mass flow rates of high void fraction multiphase flows. The multiphase flow calculation software employs various given, or experimentally determined, parameters in conjunction with a plurality of pressure differentials of a multiphase flow, preferably supplied by a differential pressure flowmeter or the like, to determine liquid and gas phase mass flow rates of the high void fraction multiphase flows. Embodiments of the multiphase flow calculation software are suitable for use in a variety of applications, including real-time management and control of an object system.

  3. Radar Signature Calculation Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

  4. Waste Package Lifting Calculation

    Energy Technology Data Exchange (ETDEWEB)

    H. Marr

    2000-05-11

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation.

  5. Electrical installation calculations advanced

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio

  6. Evapotranspiration Calculator Desktop Tool

    Science.gov (United States)

    The Evapotranspiration Calculator estimates evapotranspiration time series data for hydrological and water quality models for the Hydrologic Simulation Program - Fortran (HSPF) and the Stormwater Management Model (SWMM).

  7. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  8. Electrical installation calculations basic

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo

  9. Chemical calculations and chemicals that might calculate

    Science.gov (United States)

    Barnett, Michael P.

    I summarize some applications of symbolic calculation to the evaluation of molecular integrals over Slater orbitals, and discuss some spin-offs of this work that have wider potential. These include the exploration of the mechanized use of analogy. I explain the methods that I use to do this, in relation to mathematical proofs and to modeling step by step processes such as organic syntheses and NMR pulse sequences. Another spin-off relates to biological information processing. Some challenges and opportunities in the information infrastructure of interdisciplinary research are discussed.

  10. [Understanding dosage calculations].

    Science.gov (United States)

    Benlahouès, Daniel

    2016-01-01

    The calculation of dosages in paediatrics is the concern of the whole medical and paramedical team. This activity must generate a minimum of risks in order to prevent care-related adverse events. In this context, the calculation of dosages is a practice which must be understood by everyone. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  11. Calculativeness and trust

    DEFF Research Database (Denmark)

    Frederiksen, Morten

    2014-01-01

    Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... to take actual subjective experience into consideration. It points out that, first, Løgstrup places trust alongside calculativeness as a different mode of engaging in social interaction, rather conceiving of trust as a state or the outcome of a decision-making process. Secondly, the analysis must take...

  12. Unit Cost Compendium Calculations

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Unit Cost Compendium (UCC) Calculations raw data set was designed to provide for greater accuracy and consistency in the use of unit costs across the USEPA...

  13. Magnetic Field Grid Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...

  14. National Stormwater Calculator

    Science.gov (United States)

    EPA’s National Stormwater Calculator (SWC) is a desktop application that estimates the annual amount of rainwater and frequency of runoff from a specific site anywhere in the United States (including Puerto Rico).

  15. Kinetic study of the annealing reactions in Cu-Ni-Fe alloys; Estudio cinetico de las reacciones de recocido en aleaciones de Cu-Ni-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Donoso, E.

    2014-07-01

    The thermal aging of a Cu-45Ni-4Fe, Cu-34Ni-11Fe and Cu-33Ni-22Fe alloys tempered from 1173 K have been studied from Differential Scanning Calorimetry (DSC) and microhardness measurements. The analysis of DSC curves, from room temperature to 950 K, shows the presence of one exothermic reaction associated to the formation of FeNi{sub 3} phase nucleating from a modulate structure, and one endothermic peak attributed to dissolution of this phase. Kinetic parameters were obtained using the usual Avrami-Erofeev equation, modified Kissinger method and integrated kinetic functions. Microhardness measurements confirmed the formation and dissolution of the FeNi{sub 3} phase. (Author)

  16. Calculation Tool for Engineering

    OpenAIRE

    Lampinen, Samuli

    2016-01-01

    The Study was conducted as qualitative research for K-S Konesuunnittelu Oy. The company provides mechanical engineering for technology suppliers in the Finnish export industries. The main objective was to study if the competitiveness of the case company could be improved using a self-made Calculation Tool (Excel Tool). The mission was to clarify processes in the case company to see the possibilities of Excel Tool and to compare it with other potential calculation applications. In addition,...

  17. Current interruption transients calculation

    CERN Document Server

    Peelo, David F

    2014-01-01

    Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,

  18. Online plasma calculator

    Science.gov (United States)

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  19. LHC Bellows Impedance Calculations

    CERN Document Server

    Dyachkov, M

    1997-01-01

    To compensate for thermal expansion the LHC ring has to accommodate about 2500 bellows which, together with beam position monitors, are the main contributors to the LHC broad-band impedance budget. In order to reduce this impedance to an acceptable value the bellows have to be shielded. In this paper we compare different designs proposed for the bellows and calculate their transverse and longitudinal wakefields and impedances. Owing to the 3D geometry of the bellows, the code MAFIA was used for the wakefield calculations; when possible the MAFIA results were compared to those obtained with ABCI. The results presented in this paper indicate that the latest bellows design, in which shielding is provided by sprung fingers which can slide along the beam screen, has impedances smaller tha those previously estimated according to a rather conservative scaling of SSC calculations and LEP measurements. Several failure modes, such as missing fingers and imperfect RF contact, have also been studied.

  20. INVAP's Nuclear Calculation System

    Directory of Open Access Journals (Sweden)

    Ignacio Mochi

    2011-01-01

    Full Text Available Since its origins in 1976, INVAP has been on continuous development of the calculation system used for design and optimization of nuclear reactors. The calculation codes have been polished and enhanced with new capabilities as they were needed or useful for the new challenges that the market imposed. The actual state of the code packages enables INVAP to design nuclear installations with complex geometries using a set of easy-to-use input files that minimize user errors due to confusion or misinterpretation. A set of intuitive graphic postprocessors have also been developed providing a fast and complete visualization tool for the parameters obtained in the calculations. The capabilities and general characteristics of this deterministic software package are presented throughout the paper including several examples of its recent application.

  1. Calculating Quenching Weights

    CERN Document Server

    Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim

    2003-01-01

    We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...

  2. Graphing Calculator Mini Course

    Science.gov (United States)

    Karnawat, Sunil R.

    1996-01-01

    The "Graphing Calculator Mini Course" project provided a mathematically-intensive technologically-based summer enrichment workshop for teachers of American Indian students on the Turtle Mountain Indian Reservation. Eleven such teachers participated in the six-day workshop in summer of 1996 and three Sunday workshops in the academic year. The project aimed to improve science and mathematics education on the reservation by showing teachers effective ways to use high-end graphing calculators as teaching and learning tools in science and mathematics courses at all levels. In particular, the workshop concentrated on applying TI-82's user-friendly features to understand the various mathematical and scientific concepts.

  3. Gravitational constant calculation methodologies

    OpenAIRE

    Shakhparonov, V. M.; Karagioz, O. V.; Izmailov, V. P.

    2011-01-01

    We consider the gravitational constant calculation methodologies for a rectangular block of the torsion balance body presented in the papers Phys. Rev. Lett. 102, 240801 (2009) and Phys.Rev. D. 82, 022001 (2010). We have established the influence of non-equilibrium gas flows on the obtained values of G.

  4. Calculation of collisional mixing

    Science.gov (United States)

    Koponen, I.; Hautala, M.

    1990-06-01

    Collisional mixing of markers is calculated by splitting the calculation into two parts. Relocation cross sections have been calculated using a realistic potential in a Monte Carlo simulation. The cross sections are used in the computation of marker relocation. The cumulative effect of successive relocations is assumed to be an uncorrelated transport process and it is treated as a weighted random walk. Matrix relocation was not included in the calculations. The results from this two-step simulation model are compared with analytical models. A fit to the simulated differential relocation cross sections has been found which makes the numerical integration of the Bothe formula feasible. The influence of primaries has been treated in this way. When all the recoils are included the relocation profiles are nearly Gaussian and the Pearson IV distributions yield acceptable profiles in the studied cases. The approximations and cut-off procedures which cause the major uncertainties in calculations are pointed out. The choice of the cut-off energy is shown to be the source of the largest uncertainty whereas the mathematical approximations can be used with good accuracy. The methods are used to study the broadening of a Pt marker in Si mixed by 300 keV Xe ions, broadening of a Ti marker in Al mixed by 300 keV Xe ions and broadening of a Ti marker in Hf mixed by 750 keV Kr ions. The fluence in each case is 2 × 10 16{ions}/{cm 2}. The calculated averages of half widths at half maximum vary between 11-18, 9-12 and 10-15 nm, respectively, depending on the cut-off energy and the mixing efficiencies vary between 11-29, 6-11 and 6-14 {Å5}/{eV}, respectively. The broadenings of Pt in Si and Ti in Al are about two times smaller than the measured values and the broadening of Ti in Hf is in agreement with the measured values.

  5. Microcomputer calculations in physics

    Science.gov (United States)

    Killingbeck, J. P.

    1985-01-01

    The use of microcomputers to carry out computations in an interactive manner allows the judgement of the operator to be allied with the calculating power of the machine in a synthesis which speeds up the creation and testing of mathematical techniques for physical problems. This advantage is accompanied by a disadvantage, in that microcomputers are limited in capacity and power, and special analysis is needed to compensate for this. These two features together mean that there is a fairly recognisable body of methods which are particularly appropriate for interactive microcomputing. This article surveys a wide range of mathematical methods used in physics, indicating how they can be applied using microcomputers and giving several original calculations which illustrate the value of the microcomputer in stimulating the exploration of new methods. Particular emphasis is given to methods which use iteration, recurrence relation or extrapolation procedures which are well adapted to the capabilities of modern microcomputers.

  6. CONVEYOR FOUNDATIONS CALCULATION

    Energy Technology Data Exchange (ETDEWEB)

    S. Romanos

    1995-03-10

    The purpose of these calculations is to design foundations for all conveyor supports for the surface conveyors that transport the muck resulting from the TBM operation, from the belt storage to the muck stockpile. These conveyors consist of: (1) Conveyor W-TO3, from the belt storage, at the starter tunnel, to the transfer tower. (2) Conveyor W-SO1, from the transfer tower to the material stacker, at the muck stockpile.

  7. Calculations in furnace technology

    CERN Document Server

    Davies, Clive; Hopkins, DW; Owen, WS

    2013-01-01

    Calculations in Furnace Technology presents the theoretical and practical aspects of furnace technology. This book provides information pertinent to the development, application, and efficiency of furnace technology. Organized into eight chapters, this book begins with an overview of the exothermic reactions that occur when carbon, hydrogen, and sulfur are burned to release the energy available in the fuel. This text then evaluates the efficiencies to measure the quantity of fuel used, of flue gases leaving the plant, of air entering, and the heat lost to the surroundings. Other chapters consi

  8. Calculating Speed of Sound

    Science.gov (United States)

    Bhatnagar, Shalabh

    2017-01-01

    Sound is an emerging source of renewable energy but it has some limitations. The main limitation is, the amount of energy that can be extracted from sound is very less and that is because of the velocity of the sound. The velocity of sound changes as per medium. If we could increase the velocity of the sound in a medium we would be probably able to extract more amount of energy from sound and will be able to transfer it at a higher rate. To increase the velocity of sound we should know the speed of sound. If we go by the theory of classic mechanics speed is the distance travelled by a particle divided by time whereas velocity is the displacement of particle divided by time. The speed of sound in dry air at 20 °C (68 °F) is considered to be 343.2 meters per second and it won't be wrong in saying that 342.2 meters is the velocity of sound not the speed as it's the displacement of the sound not the total distance sound wave covered. Sound travels in the form of mechanical wave, so while calculating the speed of sound the whole path of wave should be considered not just the distance traveled by sound. In this paper I would like to focus on calculating the actual speed of sound wave which can help us to extract more energy and make sound travel with faster velocity.

  9. Multilayer optical calculations

    CERN Document Server

    Byrnes, Steven J

    2016-01-01

    When light hits a multilayer planar stack, it is reflected, refracted, and absorbed in a way that can be derived from the Fresnel equations. The analysis is treated in many textbooks, and implemented in many software programs, but certain aspects of it are difficult to find explicitly and consistently worked out in the literature. Here, we derive the formulas underlying the transfer-matrix method of calculating the optical properties of these stacks, including oblique-angle incidence, absorption-vs-position profiles, and ellipsometry parameters. We discuss and explain some strange consequences of the formulas in the situation where the incident and/or final (semi-infinite) medium are absorptive, such as calculating $T>1$ in the absence of gain. We also discuss some implementation details like complex-plane branch cuts. Finally, we derive modified formulas for including one or more "incoherent" layers, i.e. very thick layers in which interference can be neglected. This document was written in conjunction with ...

  10. Pine bark as bio-adsorbent for Cd, Cu, Ni, Pb and Zn

    DEFF Research Database (Denmark)

    Cutillas-Barreiro, L.; Ansias-Manso, L.; Fernandez Calviño, David

    2014-01-01

    % for Pb2+, 83-84% for Cu2+, 78-84% for Cd2+, 77-83% for Zn2+, and 70-75% for Ni2+, and it was faster for low concentrations, with Pb suffering the highest retention, followed by Cu, Cd, Ni and Zn. The fitting to the Freundlich and Langmuir models was satisfactory. Desorption increased in parallel...

  11. Preparation and crystal structure characterization of CuNiGaSe3 ...

    Indian Academy of Sciences (India)

    G E Delgado1 A J Mora1 P Grima-Gallardo2 S Durán2 M Muñoz2 M Quintero2. Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101, Venezuela; Centro de Estudios de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los ...

  12. Magmatic Cu-Ni sulfide mineralization of the Huangshannan mafic-untramafic intrusion, Eastern Tianshan, China

    Science.gov (United States)

    Zhao, Yun; Xue, Chunji; Zhao, Xiaobo; Yang, YongQiang; Ke, Junjun

    2015-06-01

    The Huangshannan Ni-Cu (-PGE) sulfide deposit, a new discovery from geological prospecting in Eastern Tianshan, is in a belt of magmatic Ni-Cu (-PGE) sulfide deposits along the southern margin of the Central Asian Orogenic Belt. The host intrusion of the Huangshannan deposit is composed of a layered ultramafic sequence and a massive gabbro-diorite unit. The major sulfide orebodies occur mainly within websterite and lherzolite in the layered ultramafic sequence. In-situ zircon U-Pb dating analyses yielded a crystallization age of 282.5 ± 1.4 Ma, similar to the ages of the Permian Tarim mantle plume. Samples from the Huangshannan intrusion are characterized by nearly flat rare earth elements patterns, negative Zr, Ti and Nb anomalies, arc-like Th/Yb and Nb/Yb ratios, and significantly lower rare earth element and immobile trace element contents than the Tarim basalts. These characteristics suggest that the Huangshannan intrusion was not generated from the Tarim mantle plume. The primary magma for the Huangshannan intrusion and its associated sulfide mineralization were formed from different pulses of picritic magma with different degrees of crustal contamination. The first pulse underwent an initial removal of 0.016% sulfide in the deep magma chamber. The evolved magma reached sulfide saturation again in the shallow magma chamber and formed sulfide ores in lherzolite. The second pulse of magma reached a level of 0.022% sulfide segregation at staging chamber before ascending up to the shallow magma chamber. In the shallow conduit system, this sulfide-unsaturated magma mixed with the first pulse of magma and with contamination from the country rocks, leading to the formation of sulfide ores in websterite. The third magma pulse from the deep chamber formed the unmineralized massive gabbro-diorite unit of the Huangshannan intrusion.

  13. Deposition of Mn-Cu-Ni-enriched sediments during glacial period in the Central Indian Basin

    Digital Repository Service at National Institute of Oceanography (India)

    Borole, D.V.

    Two siliceous sediment cores collected from the Central Indian Basin have been analysed for organic carbon, biogenic silica, Al, Mn, Ni and Cu content. The concentrations of Mn, Cu and Ni showed one order of magnitude variation (an enrichment by a...

  14. Heavy metals (Cd, Cu, Ni and Pb) content in two fish species of ...

    African Journals Online (AJOL)

    GREGORY

    2010-09-13

    Sep 13, 2010 ... enter into water via drainage, atmosphere, soil erosion and all human activities by different ways. With increasing. HMs in the environment, these elements .... Drinking water fluoride and child dental caries in. Dashtestan, Iran. Fluoride, 41: 220-226. Dobaradaran et al. 6193. Dural M, Goksu Mzl, Ozak AA ...

  15. Low energy ion beam modification of Cu/Ni/Si (100) surface

    Indian Academy of Sciences (India)

    Author Affiliations. S K Parida1 V R Rmedicherla1 D K Mishra1 S Choudhary2 V Solanki2 Shikha Varma2. Department of Physics, Institute of Technical Education & Research, Siksha 'O' Anusandhan University, Bhubaneswar 751 030, India; Institute of Physics, Sachivalaya Marg, Bhubaneswar 751 005, India ...

  16. Corrosion Inhibition Study of Al-Cu-Ni Alloy in Simulated Sea-Water ...

    African Journals Online (AJOL)

    Akorede

    KEYWORDS: inhibition, simulated sea-water, corrosion, alloy, concentration, adsorption. [Received May 22 2014; Revised March 23 2015 & May 21 2015; Accepted June 6 2015]. I. INTRODUCTION. Corrosion and its control is a problem of great importance to the engineering industry with the rapid multiplying use of metals ...

  17. Investigation Of Intermetallic Compounds In Sn-Cu-Ni Lead-Free Solders

    Directory of Open Access Journals (Sweden)

    Nagy E.

    2015-06-01

    Full Text Available Interfacial intermetallic compounds (IMC play an important role in Sn-Cu lead-free soldering. The size and morphology of the intermetallic compounds formed between the lead-free solder and the Cu substrate have a significant effect on the mechanical strength of the solder joint.

  18. Ab initio prediction of vacancy properties in concentrated alloys : The case of fcc Cu-Ni

    NARCIS (Netherlands)

    Zhang, X.; Sluiter, M.H.F.

    2015-01-01

    Vacancy properties in concentrated alloys continue to be of great interest because nowadays ab initio supercell simulations reach a scale where even defect properties in disordered alloys appear to be within reach. We show that vacancy properties cannot generally be extracted from supercell total

  19. Forge Welding of Magnesium Alloy to Aluminum Alloy Using a Cu, Ni, or Ti Interlayer

    Science.gov (United States)

    Yamagishi, Hideki; Sumioka, Junji; Kakiuchi, Shigeki; Tomida, Shogo; Takeda, Kouichi; Shimazaki, Kouichi

    2015-08-01

    The forge-welding process was examined to develop a high-strength bonding application of magnesium (Mg) alloy to aluminum (Al) alloy under high-productivity conditions. The effect of the insert material on the tensile strength of the joints, under various preheat temperatures and pressures, was investigated by analyzing the reaction layers of the bonded interface. The tensile strengths resulting from direct bonding, using pure copper (Cu), pure nickel (Ni), and pure titanium (Ti) inserts were 56, 100, 119, and 151 MPa, respectively. The maximum joint strength reached 93 pct with respect to the Mg cast billet. During high-pressure bonding, a microscopic plastic flow occurred that contributed to an anchor effect and the generation of a newly formed surface at the interface, particularly prominent with the Ti insert in the form of an oxide layer. The bonded interfaces of the maximum-strength inserts were investigated using scanning electron microscopy-energy-dispersive spectroscopy and electron probe microanalysis. The diffusion reaction layer at the bonded interface consisted of brittle Al-Mg intermetallics having a thickness of approximately 30 μm. In contrast, for the three inserts, the thicknesses of the diffusion reaction layer were infinitely thin. For the pure Ti insert, exhibiting the maximum tensile strength value among the inserts tested, focused ion beam-transmission electron microscopy-EDS analysis revealed a 60-nm-thick Al-Ti reaction layer, which had formed at the bonded interface on the Mg alloy side. Thus, a high-strength Al-Mg bonding method in air was demonstrated, suitable for mass production.

  20. Nanocrystallization of Zr-Cu-Ni-Al-Au glassy alloys during severe plastic deformation

    Science.gov (United States)

    Yamada, Masahiro; Kamisato, Ryo; Yamasaki, Tohru; Adachi, Hiroki; Tsuchiya, Koichi; Yokoyama, Yoshihiko

    2014-08-01

    A study has been carried out into the formation of nanocrystalline grains during high-pressure torsion (HPT) deformation of Zr65Cu17Ni5Al10Au3 bulk alloys prepared using tilt casting. As a preliminary to this, X-ray diffraction (XRD) and differential scanning calorimetry (DSC) analyses were carried out on as-cast Zr65+xCu17-xNi5Al10Au3 (x=0~5 at.%) and Zr65Cu20Ni5Al10Au3 alloys, in order to determine the effect on the microstructure of the excess Zr content x and the presence of Au. From the XRD patterns, it was determined that all of the alloys had a metallic glassy nature. For Zr65Cu17Ni5Al10Au3, the DSC results indicated the presence of a wide supercooled liquid region between the glass transition temperature (Tg) of 644 K and the crystallization temperature of 763 K, where the stable body-centered tetragonal Zr2Cu phase was formed. In contrast, for the Zr65+xCu17-xNi5Al10Au3 alloys, precipitation of an icosahedral quasicrystalline phase (I-phase) was observed in the supercooled liquid region at about 715 K. HPT deformation of the Zr65Cu17Ni5Al10Au3 alloys was carried out under a high pressure of 5 GPa. Both as-cast specimens and those annealed at Tg-50 K for 90 min were used. Following a single HPT rotation (N=1), transmission electron microscopy identified the presence of face- centered cubic Zr2Ni precipitates in the as-cast alloy, with a size of about 50 nm. For the annealed alloy, a high density of I-phase precipitates with sizes of less than 10 nm was observed following HPT with N=10, indicating that the combination of severe plastic deformation and annealing is effective at producing extremely small grains.

  1. Template-grown NiFe/Cu/NiFe nanowires for spin transfer devices

    DEFF Research Database (Denmark)

    Piraux, L.; Renard, K.; Guillemet, R.

    2007-01-01

    We have developed a new reliable method combining template synthesis and nanolithography-based contacting technique to elaborate current perpendicular-to-plane giant magnetoresistance spin valve nanowires, which are very promising for the exploration of electrical spin transfer phenomena. The met......We have developed a new reliable method combining template synthesis and nanolithography-based contacting technique to elaborate current perpendicular-to-plane giant magnetoresistance spin valve nanowires, which are very promising for the exploration of electrical spin transfer phenomena....... The method allows the electrical connection of one single nanowire in a large assembly of wires embedded in anodic porous alumina supported on Si substrate with diameters and periodicities to be controllable to a large extent. Both magnetic excitations and switching phenomena driven by a spin...

  2. Die-cast heterophase composites with AlSi13Mg1CuNi matrix

    Directory of Open Access Journals (Sweden)

    M. Dyzia

    2010-01-01

    Full Text Available On the basis of the performed tests, an advantageous interaction of glassy carbon particles in a couple consisting of a heterophase composite and a spheroidal cast iron has been corroborated. It was found that, the presence of glassy carbon in the heterophase composite (SiC+C affects the stabilization of the friction coefficient value as a function of the friction distance and reduces the intensity of the wearing-in stage of the interacting surfaces. Both a decrease of the friction coefficient and the wear of the heterophase composites may be connected with the carbon particles' chipping effect and the deposition of its fragments on the surface of the interacting components of the friction couple, which forms a kind of a solid lubricating agent in the system. This should allow applying of this material to the composite piston - cylinder sleeve system in piston air-compressors. Further works will concern the selection of the matrix alloy composition with the purpose of reducing the phenomenon of particles chipping during machining. It seems that one of the possibilities is the application of a more plastic matrix and optimizing the fraction of reinforcing phases and their gradient distribution in the casting.

  3. Patterns of insect communities along a stress gradient following decommissioning of a Cu-Ni smelter

    Energy Technology Data Exchange (ETDEWEB)

    Babin-Fenske, Jennifer [Department of Biology, Laurentian University, Sudbury, Ontario, P3E 2C6 (Canada); Anand, Madhur, E-mail: manand@uoguelph.ca [School of Environmental Sciences, University of Guelph, Guelph, Ontario, N1G 2W1 (Canada)

    2011-10-15

    The diversity, estimated richness and abundance of terrestrial insect communities were examined along a stress gradient of past pollution in the region of Sudbury, Ontario, Canada. This gradient represents the natural recovery and lingering effects of a decommissioned copper-nickel smelting complex. Ant genera and sixteen higher taxonomic groups (family and order) had the highest abundance at the sites with intermediate stress. Eight families increased in abundance with distance from the decommissioned source of pollution and eleven families decreased reflecting a complex response of diversity to pollution. Carabid beetles show an increase in diversity further from the smelter; however, examination of the species composition reveals a distinct carabid community closest to the smelter, emphasizing the unique habitat created by severe pollution. Although almost forty years since decomissioning of the smelter complex, the terrestrial insect community in the vicinity remains significantly impacted suggesting slow recovery. - Highlights: > Several taxonomic groups had highest abundance at intermediate stress. > Eight families increased in abundance with distance from the source of pollution. > Eleven families decreased in abundance with distance. > Species composition reveals a distinct carabid community closest to the smelter. > Terrestrial insect community still significantly impacted suggesting slow recovery. - Our study finds both unexpected and expected responses of insect communities to a landscape gradient of past pollution suggesting the emergence of novel ecosystems.

  4. Segregation Phenomena in Size-Selected Bimetallic CuNi Nanoparticle Catalysts.

    Science.gov (United States)

    Pielsticker, Lukas; Zegkinoglou, Ioannis; Divins, Nuria J; Mistry, Hemma; Chen, Yen-Ting; Kostka, Aleksander; Boscoboinik, Jorge Anibal; Cuenya, Beatriz Roldán

    2018-01-18

    Surface segregation, restructuring, and sintering phenomena in size-selected copper-nickel nanoparticles (NPs) supported on silicon dioxide substrates were systematically investigated as a function of temperature, chemical state, and reactive gas environment. Using near-ambient pressure (NAP-XPS) and ultrahigh vacuum X-ray photoelectron spectroscopy (XPS), we showed that nickel tends to segregate to the surface of the NPs at elevated temperatures in oxygen- or hydrogen-containing atmospheres. It was found that the NP pretreatment, gaseous environment, and oxide formation free energy are the main driving forces of the restructuring and segregation trends observed, overshadowing the role of the surface free energy. The depth profile of the elemental composition of the particles was determined under operando CO 2 hydrogenation conditions by varying the energy of the X-ray beam. The temperature dependence of the chemical state of the two metals was systematically studied, revealing the high stability of nickel oxides on the NPs and the important role of high valence oxidation states in the segregation behavior. Atomic force microscopy (AFM) studies revealed a remarkable stability of the NPs against sintering at temperatures as high as 700 °C. The results provide new insights into the complex interplay of the various factors which affect alloy formation and segregation phenomena in bimetallic NP systems, often in ways different from those previously known for their bulk counterparts. This leads to new routes for tuning the surface composition of nanocatalysts, for example, through plasma and annealing pretreatments.

  5. Fractionation of Cd, Cu, Ni, Pb, and Zn in floodplain soils from Egypt, Germany and Greece

    OpenAIRE

    Shaheen S. M.; Rinklebe J.; Tsadilas C.

    2013-01-01

    Trace elements are potentially toxic to human life and the environment. Element toxicity depends on chemical associations in soils. Therefore, determining the chemical form of an element in soils is important to evaluate its mobility and bioavailability. Initial soil development in river floodplains influences soil properties, processes and therefore behavior of trace elements. In this study, three different floodplain soils sampled at three rivers (Nile/Egypt, Elbe/Germany and Penios/Greece)...

  6. Influence of emissions from Cu-Ni smelters on forest ecosystems in the Kola Peninsula

    Energy Technology Data Exchange (ETDEWEB)

    Lukina, N. [Centre for Forest Ecology and Productivity RAS, Moscow (Russian Federation)

    2007-07-01

    Between 1991 and 1995, a monitoring network was established in the surroundings of the nickel copper (Ni-Cu) smelters and in the background forest areas of the Kola Peninsula. Several components and parameters were monitored, including chemical composition of atmospheric deposition, soil, soil waters and plants as well as tree vitality and plant species composition. This paper presented the results of a study that investigated the effects of pollution originating from smelters in the Kola Peninsula on forest ecosystems. It also elaborated on the approaches to rehabilitation of forested lands. Spruce, pine and birch forests were the types of sites selected for the study. The predominant soil in these forests was podzol. Several site specific factors were considered in evaluating air pollution effects on forests, including soil forming rock, geomorphology, natural disturbances and land use history while the main accompanying factor at the monitoring plots were fires. The paper discussed the monitoring of plots and sites for the studies, precipitation composition, soil acidity, element total concentrations in the soil, and soil waters. The paper also discussed the nutritional status of soil and plants as well as approaches to rehabilitation of lands. It was concluded that the frequency of fires in the areas subjected to air pollution significantly increased because of higher amounts of combustible materials, such as dying off lichens and green mosses, dead tree branches and whole trees. 2 refs.

  7. Catalytic synthesis of alcoholic fuels for transportation from syngas

    DEFF Research Database (Denmark)

    Wu, Qiongxiao

    This work has investigated the catalytic conversion of syngas into methanol and higher alcohols. Based on input from computational catalyst screening, an experimental investigation of promising catalyst candidates for methanol synthesis from syngas has been carried out. Cu-Ni alloys of different...... composition have been identified as potential candidates for methanol synthesis. These Cu-Ni alloy catalysts have been synthesized and tested in a fixed-bed continuous-flow reactor for CO hydrogenation. The metal area based activity for a Cu-Ni/SiO2 catalyst is at the same level as a Cu/ZnO/Al2O3 model...... catalyst. The high activity and selectivity of silica supported Cu-Ni alloy catalysts agrees with the fact that the DFT calculations identified Cu-Ni alloys as highly active and selective catalysts for the hydrogenation of CO to form methanol. This work has also provided a systematic study of Cu...

  8. IPC - Isoelectric Point Calculator.

    Science.gov (United States)

    Kozlowski, Lukasz P

    2016-10-21

    Accurate estimation of the isoelectric point (pI) based on the amino acid sequence is useful for many analytical biochemistry and proteomics techniques such as 2-D polyacrylamide gel electrophoresis, or capillary isoelectric focusing used in combination with high-throughput mass spectrometry. Additionally, pI estimation can be helpful during protein crystallization trials. Here, I present the Isoelectric Point Calculator (IPC), a web service and a standalone program for the accurate estimation of protein and peptide pI using different sets of dissociation constant (pKa) values, including two new computationally optimized pKa sets. According to the presented benchmarks, the newly developed IPC pKa sets outperform previous algorithms by at least 14.9 % for proteins and 0.9 % for peptides (on average, 22.1 % and 59.6 %, respectively), which corresponds to an average error of the pI estimation equal to 0.87 and 0.25 pH units for proteins and peptides, respectively. Moreover, the prediction of pI using the IPC pKa's leads to fewer outliers, i.e., predictions affected by errors greater than a given threshold. The IPC service is freely available at http://isoelectric.ovh.org Peptide and protein datasets used in the study and the precalculated pI for the PDB and some of the most frequently used proteomes are available for large-scale analysis and future development. This article was reviewed by Frank Eisenhaber and Zoltán Gáspári.

  9. The rating reliability calculator

    Directory of Open Access Journals (Sweden)

    Solomon David J

    2004-04-01

    Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.

  10. Point Defect Calculations in Tungsten

    National Research Council Canada - National Science Library

    Danilowicz, Ronald

    1968-01-01

    .... The vacancy migration energy for tungsten was calculated. The calculated value of 1.73 electron volts, together with experimental data, suggests that vacancies migrate in stage III recovery in tungsten...

  11. Hydrogen production from formic acid decomposition at room temperature using a Ag-Pd core-shell nanocatalyst

    Science.gov (United States)

    Tedsree, Karaked; Li, Tong; Jones, Simon; Chan, Chun Wong Aaron; Yu, Kai Man Kerry; Bagot, Paul A. J.; Marquis, Emmanuelle A.; Smith, George D. W.; Tsang, Shik Chi Edman

    2011-05-01

    Formic acid (HCOOH) has great potential as an in situ source of hydrogen for fuel cells, because it offers high energy density, is non-toxic and can be safely handled in aqueous solution. So far, there has been a lack of solid catalysts that are sufficiently active and/or selective for hydrogen production from formic acid at room temperature. Here, we report that Ag nanoparticles coated with a thin layer of Pd atoms can significantly enhance the production of H2 from formic acid at ambient temperature. Atom probe tomography confirmed that the nanoparticles have a core-shell configuration, with the shell containing between 1 and 10 layers of Pd atoms. The Pd shell contains terrace sites and is electronically promoted by the Ag core, leading to significantly enhanced catalytic properties. Our nanocatalysts could be used in the development of micro polymer electrolyte membrane fuel cells for portable devices and could also be applied in the promotion of other catalytic reactions under mild conditions.

  12. Hollow Ag@Pd core-shell nanotubes as highly active catalysts for the electro-oxidation of formic acid

    DEFF Research Database (Denmark)

    Jiang, Yuanyuan; Lu, Yizhong; Han, Dongxue

    2012-01-01

    Ag nanowires are prepared as templates by a polyol reduction process. Then Ag nanotubes coated with a thin layer of Pd are synthesized through sequential reduction accompanied with the galvanic displacement reaction. The products show a hollow core-shell nanotubular structure, as demonstrated...

  13. relline: Relativistic line profiles calculation

    Science.gov (United States)

    Dauser, Thomas

    2015-05-01

    relline calculates relativistic line profiles; it is compatible with the common X-ray data analysis software XSPEC (ascl:9910.005) and ISIS (ascl:1302.002). The two basic forms are an additive line model (RELLINE) and a convolution model to calculate relativistic smearing (RELCONV).

  14. Calculated neutron intensities for SINQ

    Energy Technology Data Exchange (ETDEWEB)

    Atchison, F

    1998-03-01

    A fully detailed calculation of the performance of the SINQ neutron source, using the PSI version of the HETC code package, was made in 1996 to provide information useful for source commissioning. Relevant information about the formulation of the problem, cascade analysis and some of the results are presented. Aspects of the techniques used to verify the results are described and discussed together with a limited comparison with earlier results obtained from neutron source design calculations. A favourable comparison between the measured and calculated differential neutron flux in one of the guides gives further indirect evidence that such calculations can give answers close to reality in absolute terms. Due to the complex interaction between the many nuclear (and other) models involved, no quantitative evaluation of the accuracy of the calculational method in general terms can be given. (author) refs., 13 figs., 9 tabs.

  15. Alaska Village Electric Load Calculator

    Energy Technology Data Exchange (ETDEWEB)

    Devine, M.; Baring-Gould, E. I.

    2004-10-01

    As part of designing a village electric power system, the present and future electric loads must be defined, including both seasonal and daily usage patterns. However, in many cases, detailed electric load information is not readily available. NREL developed the Alaska Village Electric Load Calculator to help estimate the electricity requirements in a village given basic information about the types of facilities located within the community. The purpose of this report is to explain how the load calculator was developed and to provide instructions on its use so that organizations can then use this model to calculate expected electrical energy usage.

  16. Practical astronomy with your calculator

    CERN Document Server

    Duffett-Smith, Peter

    1989-01-01

    Practical Astronomy with your Calculator, first published in 1979, has enjoyed immense success. The author's clear and easy to follow routines enable you to solve a variety of practical and recreational problems in astronomy using a scientific calculator. Mathematical complexity is kept firmly in the background, leaving just the elements necessary for swiftly making calculations. The major topics are: time, coordinate systems, the Sun, the planetary system, binary stars, the Moon, and eclipses. In the third edition there are entirely new sections on generalised coordinate transformations, nutr

  17. Calculate Your Body Mass Index

    Science.gov (United States)

    ... Institutes of Health Contact Us Get Email Alerts Font Size Accessible Search Form Search the NHLBI, use ... Be Physically Active Healthy Weight Tools BMI Calculator Menu Plans Portion Distortion Key Recommendations Healthy Weight Resources ...

  18. Computer Calculation of Fire Danger

    Science.gov (United States)

    William A. Main

    1969-01-01

    This paper describes a computer program that calculates National Fire Danger Rating Indexes. fuel moisture, buildup index, and drying factor are also available. The program is written in FORTRAN and is usable on even the smallest compiler.

  19. Landfill Gas Energy Benefits Calculator

    Science.gov (United States)

    This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.

  20. Nursing students' mathematic calculation skills.

    Science.gov (United States)

    Rainboth, Lynde; DeMasi, Chris

    2006-12-01

    This mixed method study used a pre-test/post-test design to evaluate the efficacy of a teaching strategy in improving beginning nursing student learning outcomes. During a 4-week student teaching period, a convenience sample of 54 sophomore level nursing students were required to complete calculation assignments, taught one calculation method, and mandated to attend medication calculation classes. These students completed pre- and post-math tests and a major medication mathematic exam. Scores from the intervention student group were compared to those achieved by the previous sophomore class. Results demonstrated a statistically significant improvement from pre- to post-test and the students who received the intervention had statistically significantly higher scores on the major medication calculation exam than did the students in the control group. The evaluation completed by the intervention group showed that the students were satisfied with the method and outcome.

  1. Transfer Area Mechanical Handling Calculation

    Energy Technology Data Exchange (ETDEWEB)

    B. Dianda

    2004-06-23

    This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use

  2. Calculation of Rydberg interaction potentials

    Science.gov (United States)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri; Urvoy, Alban; Firstenberg, Ofer; Büchler, Hans Peter; Hofferberth, Sebastian

    2017-07-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole-dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source.

  3. A Romberg Integral Spreadsheet Calculator

    Directory of Open Access Journals (Sweden)

    Kim Gaik Tay

    2015-04-01

    Full Text Available Motivated by the work of Richardson’s extrapolation spreadsheet calculator up to level 4 to approximate definite differentiation, we have developed a Romberg integral spreadsheet calculator to approximate definite integral. The main feature of this version of spreadsheet calculator is a friendly graphical user interface developed to capture the needed information to solve the integral by Romberg method. Users simply need to enter the variable in the integral, function to be integrated, lower and upper limits of the integral, select the desired accuracy of computation, select the exact function if it exists and lastly click the Compute button which is associated with VBA programming written to compute Romberg integral table. The full solution of the Romberg integral table up to any level can be obtained quickly and easily using this method. The attached spreadsheet calculator together with this paper helps educators to prepare their marking scheme easily and assist students in checking their answers instead of reconstructing the answers from scratch. A summative evaluation of this Romberg Spreadsheet Calculator has been conducted by involving 36 students as sample. The data was collected using questionnaire. The findings showed that the majority of the students agreed that the Romberg Spreadsheet Calculator provides a structured learning environment that allows learners to be guided through a step-by-step solution.

  4. Recursive calculation of Hansen coefficients

    Science.gov (United States)

    Branham, Richard L., Jr.

    1990-06-01

    Hansen coefficients are used in expansions of the elliptic motion. Three methods for calculating the coefficients are studied: Tisserand's method, the Von Zeipel-Andoyer (VZA) method with explicit representation of the polynomials required to compute the Hansen coefficients, and the VZA method with the values of the polynomials calculated recursively. The VZA method with explicit polynomials is by far the most rapid, but the tabulation of the polynomials only extends to 12th order in powers of the eccentricity, and unless one has access to the polynomials in machine-readable form their entry is laborious and error-prone. The recursive calculation of the VZA polynomials, needed to compute the Hansen coefficients, while slower, is faster than the calculation of the Hansen coefficients by Tisserand's method, up to 10th order in the eccentricity and is still relatively efficient for higher orders. The main advantages of the recursive calculation are the simplicity of the program and one's being able to extend the expansions to any order of eccentricity with ease. Because FORTRAN does not implement recursive procedures, this paper used C for all of the calculations. The most important conclusion is recursion's genuine usefulness in scientific computing.

  5. Mordred: a molecular descriptor calculator.

    Science.gov (United States)

    Moriwaki, Hirotomo; Tian, Yu-Shi; Kawashita, Norihito; Takagi, Tatsuya

    2018-02-06

    Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.

  6. Precision Calculations in Supersymmetric Theories

    Directory of Open Access Journals (Sweden)

    L. Mihaila

    2013-01-01

    Full Text Available In this paper we report on the newest developments in precision calculations in supersymmetric theories. An important issue related to this topic is the construction of a regularization scheme preserving simultaneously gauge invariance and supersymmetry. In this context, we discuss in detail dimensional reduction in component field formalism as it is currently the preferred framework employed in the literature. Furthermore, we set special emphasis on the application of multi-loop calculations to the analysis of gauge coupling unification, the prediction of the lightest Higgs boson mass, and the computation of the hadronic Higgs production and decay rates in supersymmetric models. Such precise theoretical calculations up to the fourth order in perturbation theory are required in order to cope with the expected experimental accuracy on the one hand and to enable us to distinguish between the predictions of the Standard Model and those of supersymmetric theories on the other hand.

  7. Monte Carlo calculations for HTRs

    Energy Technology Data Exchange (ETDEWEB)

    Hogenbirk, A. [ECN Nuclear Research, Petten (Netherlands)

    1998-09-01

    From a neutronics point of view pebble-bed HTRs are completely different from standard LWRs. The most important differences are to be found in the reactor geometry, the properties of the moderator (graphite instead of water) and the self-shielding of the fuel regions. Therefore, computer packages normally used for core analyses should be validated with experimental data before they can be used for HTR analyses. This especially holds for deterministic computer codes, in which approximations are made which may not be valid in pebble-bed HTRs. Monte Carlo codes more based on first principles suffer much less from this problem. In order to study small- and medium-sized LEU-HTR systems in the late 1980s an IAEA Coordinated Research Programme (CRP) was started. This CRP was mainly directed to the effects of water ingress and neutron streaming. The PROTEUS facility at the Paul Scherrer Institute (PSI) in Villigen, Switzerland, played a central role in this CRP. Benchmark quality measurements were provided in clean, easy-to-interpret critical configurations, using pebble-type fuel. ECN in Petten, Netherlands, contributed to the CRP by performing reactor calculations using the WIMS code system with deterministic calculations. However, a need was felt for reference calculations, in which as few approximations as possible were made. These analyses were performed with the Monte Carlo code MCNP-4A. In this contribution the results are given of the main MCNP-calculations. In these analyses a detailed model of the PROTEUS experimental set-up was used, whereas in the calculations use was made of high-quality continuous-energy cross-section data. The attention was focused on the calculation of the value of k{sub eff} and of streaming effects in the pebble-bed core. 15 refs.

  8. Friction and wear calculation methods

    CERN Document Server

    Kragelsky, I V; Kombalov, V S

    1981-01-01

    Friction and Wear: Calculation Methods provides an introduction to the main theories of a new branch of mechanics known as """"contact interaction of solids in relative motion."""" This branch is closely bound up with other sciences, especially physics and chemistry. The book analyzes the nature of friction and wear, and some theoretical relationships that link the characteristics of the processes and the properties of the contacting bodies essential for practical application of the theories in calculating friction forces and wear values. The effect of the environment on friction and wear is a

  9. Algorithmes Efficaces en Calcul Formel

    OpenAIRE

    Bostan, Alin; Chyzak, Frédéric; Giusti, Marc; Lebreton, Romain; Lecerf, Grégoire; Salvy, Bruno; Schost, Eric

    2017-01-01

    Voir la page du livre à l’adresse \\url{https://hal.archives-ouvertes.fr/AECF/}; International audience; Le calcul formel traite des objets mathématiques exacts d’un point de vue informatique. Cet ouvrage « Algorithmes efficaces en calcul formel » explore deux directions : la calculabilité et la complexité. La calculabilité étudie les classes d’objets mathématiques sur lesquelles des réponses peuvent être obtenues algorithmiquement. La complexité donne ensuite des outils pour comparer des algo...

  10. Methods for Melting Temperature Calculation

    Science.gov (United States)

    Hong, Qi-Jun

    Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which

  11. Ab initio calculations of biomolecules

    Science.gov (United States)

    Leś, Andrzej; Adamowicz, Ludwik

    1995-08-01

    Ab initio quantum mechanical calculations are valuable tools for interpretation and elucidation of elemental processes in biochemical systems. With the ab initio approach one can calculate data that sometimes are difficult to obtain by experimental techniques. The most popular computational theoretical methods include the Hartree-Fock method as well as some lower-level variational and perturbational post-Hartree Fock approaches which allow to predict molecular structures and to calculate spectral properties. We have been involved in a number of joined theoretical and experimental studies in the past and some examples of these studies are given in this presentation. The systems chosen cover a wide variety of simple biomolecules, such as precursors of nucleic acids, double-proton transferring molecules, and simple systems involved in processes related to first stages of substrate-enzyme interactions. In particular, examples of some ab initio calculations used in the assignment of IR spectra of matrix isolated pyrimidine nucleic bases are shown. Some radiation-induced transformations in model chromophores are also presented. Lastly, we demonstrate how the ab-initio approach can be used to determine the initial several steps of the molecular mechanism of thymidylate synthase inhibition by dUMP analogues.

  12. Dead reckoning calculating without instruments

    CERN Document Server

    Doerfler, Ronald W

    1993-01-01

    No author has gone as far as Doerfler in covering methods of mental calculation beyond simple arithmetic. Even if you have no interest in competing with computers you'll learn a great deal about number theory and the art of efficient computer programming. -Martin Gardner

  13. CALCULATION OF PHYSISORPTION ENERGIES OF

    African Journals Online (AJOL)

    o-Fe:Os (I) SURFACE USING A CRYSTAL FIELD CLUSTER MODEL. A. Uzairu' ... is of considerable interest in industry and theoretial calculations of ... This choice of cluster naturally assumes an oxygen vacancy at the physisorption site and the adoption of at least three top Llli planes of atomic layers as the surface region.

  14. QCD calculations for jet substructure

    CERN Document Server

    Dasgupta, Mrinal; Salam, Gavin P.

    2014-01-01

    We present results on novel analytic calculations to describe invariant mass distributions of QCD jets with three substructure algorithms: trimming, pruning and the mass-drop taggers. These results not only lead to considerable insight into the behaviour of these tools, but also show how they can be improved. As an example, we discuss the remarkable properties of the modified mass-drop tagger.

  15. Affect and Graphing Calculator Use

    Science.gov (United States)

    McCulloch, Allison W.

    2011-01-01

    This article reports on a qualitative study of six high school calculus students designed to build an understanding about the affect associated with graphing calculator use in independent situations. DeBellis and Goldin's (2006) framework for affect as a representational system was used as a lens through which to understand the ways in which…

  16. Algorithm Calculates Cumulative Poisson Distribution

    Science.gov (United States)

    Bowerman, Paul N.; Nolty, Robert C.; Scheuer, Ernest M.

    1992-01-01

    Algorithm calculates accurate values of cumulative Poisson distribution under conditions where other algorithms fail because numbers are so small (underflow) or so large (overflow) that computer cannot process them. Factors inserted temporarily to prevent underflow and overflow. Implemented in CUMPOIS computer program described in "Cumulative Poisson Distribution Program" (NPO-17714).

  17. Heat transfer, insulation calculations simplified

    Energy Technology Data Exchange (ETDEWEB)

    Ganapathy, V.

    1985-08-19

    Determination of heat transfer coefficients for air, water, and steam flowing in tubes and calculation of heat loss through multilayered insulated surfaces have been simplified by two computer programs. The programs, written in BASIC, have been developed for the IBM and equivalent personal computers.

  18. Calculating the Number of Tunnels

    NARCIS (Netherlands)

    Li, Fajie; Klette, Reinhard; RuizShulcloper, J; Kropatsch, WG

    2008-01-01

    This paper considers 2-regions of grid cubes and proposes an algorithm for calculating the number of tunnels of such a. region. The graph-theoretical algorithm proceeds layer by layer; a proof of its correctness is provided, and its time complexity is also given.

  19. Monte Carlo calculations of nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Pieper, S.C. [Argonne National Lab., IL (United States). Physics Div.

    1997-10-01

    Nuclear many-body calculations have the complication of strong spin- and isospin-dependent potentials. In these lectures the author discusses the variational and Green`s function Monte Carlo techniques that have been developed to address this complication, and presents a few results.

  20. The "Intelligence" of Calendrical Calculators.

    Science.gov (United States)

    Young, R. L.; Nettelbeck, T.

    1994-01-01

    The strategies of four men with mild mental retardation when performing calendar calculations were investigated. Results suggested that subjects were aware of calendar rules and regularities, including knowledge of the 14 different calendar templates. Their strategies were rigidly applied and relied heavily on memory, with little manipulation of…

  1. Ab Initio Calculations of Oxosulfatovanadates

    DEFF Research Database (Denmark)

    Frøberg, Torben; Johansen, Helge

    1996-01-01

    Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stabl...

  2. Distorted Wave Calculations and Applications

    Science.gov (United States)

    Bhatia, A. K.; Fisher, Richard R. (Technical Monitor)

    2000-01-01

    Physical properties such as temperature and electron density of solar plasma and other astrophysical objects can be inferred from EUV and X-ray emission lines observed from space. These lines are emitted when the higher states of an ion are excited by electron impact and then decay by photon emission. Excitation cross sections are required for the spectroscopic analyses of the observations and various approximations have been used to calculate the scattering functions. One of them which has been widely used is a distorted wave approximation. This approximation, along with its applications to solar observations, is discussed. The Bowen fluorescence mechanism and optical depth effects are also discussed. It is concluded that such calculations are reliable for highly charged ions and for high electron temperatures.

  3. CONTRIBUTION FOR MINING ATMOSPHERE CALCULATION

    Directory of Open Access Journals (Sweden)

    Franica Trojanović

    1989-12-01

    Full Text Available Humid air is an unavoidable feature of mining atmosphere, which plays a significant role in defining the climate conditions as well as permitted circumstances for normal mining work. Saturated humid air prevents heat conduction from the human body by means of evaporation. Consequently, it is of primary interest in the mining practice to establish the relative air humidity either by means of direct or indirect methods. Percentage of water in the surrounding air may be determined in various procedures including tables, diagrams or particular calculations, where each technique has its specific advantages and disadvantages. Classical calculation is done according to Sprung's formula, in which case partial steam pressure should also be taken from the steam table. The new method without the use of diagram or tables, established on the functional relation of pressure and temperature on saturated line, is presented here for the first time (the paper is published in Croatian.

  4. Algorithm project weight calculation aircraft

    Directory of Open Access Journals (Sweden)

    Г. В. Абрамова

    2013-07-01

    Full Text Available The paper describes the process of a complex technical object design on the example of the aircraft, using information technology such as CAD/CAM/CAE-systems, presents the basic models of aircraft which are developed in the process of designing and reflect the different aspects of its structure and function. The idea of control parametric model at complex technical object design is entered, which is a set of initial data for the development of design stations and enables the optimal complex technical object control at all stages of design using modern computer technology. The paper discloses a process of weight design, which is associated with all stages of development aircraft and its production. Usage of a scheduling algorithm that allows to organize weight calculations are carried out at various stages of planning and weighing options to optimize the use of available database of formulas and methods of calculation

  5. MARKOV MODELS IN CALCULATING CLV

    OpenAIRE

    DECEWICZ, Anna

    2015-01-01

    The  paper  presents  a  me hod  of  calculating  customer  lifetime  value and  finding optimal remarketing  strategy  basing on Markov model  with  short-term memory of  client's activity. Furthermore, sensitivity analysis of optimal strategy is conducted for two ty pes of retention rate functional form defining transitin probabilities

  6. Parallel plasma fluid turbulence calculations

    Science.gov (United States)

    Leboeuf, J. N.; Carreras, B. A.; Charlton, L. A.; Drake, J. B.; Lynch, V. E.; Newman, D. E.; Sidikman, K. L.; Spong, D. A.

    The study of plasma turbulence and transport is a complex problem of critical importance for fusion-relevant plasmas. To this day, the fluid treatment of plasma dynamics is the best approach to realistic physics at the high resolution required for certain experimentally relevant calculations. Core and edge turbulence in a magnetic fusion device have been modeled using state-of-the-art, nonlinear, three-dimensional, initial-value fluid and gyrofluid codes. Parallel implementation of these models on diverse platforms--vector parallel (National Energy Research Supercomputer Center's CRAY Y-MP C90), massively parallel (Intel Paragon XP/S 35), and serial parallel (clusters of high-performance workstations using the Parallel Virtual Machine protocol)--offers a variety of paths to high resolution and significant improvements in real-time efficiency, each with its own advantages. The largest and most efficient calculations have been performed at the 200 Mword memory limit on the C90 in dedicated mode, where an overlap of 12 to 13 out of a maximum of 16 processors has been achieved with a gyrofluid model of core fluctuations. The richness of the physics captured by these calculations is commensurate with the increased resolution and efficiency and is limited only by the ingenuity brought to the analysis of the massive amounts of data generated.

  7. Calculation of minimum miscibility pressure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Orr, F.M. [Department of Petroleum Engineering, Stanford University, Mitchell Bldg., Room 360, 94305-2220 Stanford, CA (United States)

    2000-09-01

    A method is described and tested for calculation of minimum miscibility pressure (MMP) that makes use of an analytical theory for one-dimensional, dispersion-free flow of multicomponent mixtures. The theory shows that in a displacement of an oil by a gas with n{sub c} components, the behavior of the displacement is controlled by a sequence of n{sub c}-1 key tie lines. Besides, the tie lines that extend through the initial oil and injection gas compositions, there are n{sub c}-3 tie lines, known as crossover tie lines, that can be found from a set of conditions that require the extensions of the appropriate tie lines to intersect each other. The MMP is calculated as the pressure at which one of the key tie lines becomes a tie line of zero length that is tangent to the critical locus. The numerical approach for solving the tie line intersection equations is described; slim tube test and compositional simulation data reported in the literature are used to show that the proposed approach can be used to calculate MMP accurately for displacements with an arbitrary number of components present.

  8. Cu–Ni nanoalloy phase diagram – Prediction and experiment

    OpenAIRE

    Sopoušek Jiří; Vřešťál Jan; Pinkas Jiří; Brož Pavel; Buršík Jiří; Stýskalík Aleš; Škoda David; Zobač Ondřej; Lee Joonho

    2014-01-01

    The Cu-Ni nanoalloy phase diagram respecting the nanoparticle size as an extra variable was calculated by the CALPHAD method. The samples of the Cu-Ni nanoalloys were prepared by the solvothermal synthesis from metal precursors. The samples were characterized by means of dynamic light scattering (DLS), infrared spectroscopy (IR), inductively coupled plasma optical emission spectroscopy (ICP/OES), transmission electron microscopy (TEM, HRTEM), and differential scanning calorimetry (DSC). The n...

  9. AGING FACILITY CRITICALITY SAFETY CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    C.E. Sanders

    2004-09-10

    The purpose of this design calculation is to revise and update the previous criticality calculation for the Aging Facility (documented in BSC 2004a). This design calculation will also demonstrate and ensure that the storage and aging operations to be performed in the Aging Facility meet the criticality safety design criteria in the ''Project Design Criteria Document'' (Doraswamy 2004, Section 4.9.2.2), and the functional nuclear criticality safety requirement described in the ''SNF Aging System Description Document'' (BSC [Bechtel SAIC Company] 2004f, p. 3-12). The scope of this design calculation covers the systems and processes for aging commercial spent nuclear fuel (SNF) and staging Department of Energy (DOE) SNF/High-Level Waste (HLW) prior to its placement in the final waste package (WP) (BSC 2004f, p. 1-1). Aging commercial SNF is a thermal management strategy, while staging DOE SNF/HLW will make loading of WPs more efficient (note that aging DOE SNF/HLW is not needed since these wastes are not expected to exceed the thermal limits form emplacement) (BSC 2004f, p. 1-2). The description of the changes in this revised document is as follows: (1) Include DOE SNF/HLW in addition to commercial SNF per the current ''SNF Aging System Description Document'' (BSC 2004f). (2) Update the evaluation of Category 1 and 2 event sequences for the Aging Facility as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2004c, Section 7). (3) Further evaluate the design and criticality controls required for a storage/aging cask, referred to as MGR Site-specific Cask (MSC), to accommodate commercial fuel outside the content specification in the Certificate of Compliance for the existing NRC-certified storage casks. In addition, evaluate the design required for the MSC that will accommodate DOE SNF/HLW. This design calculation will achieve the objective of providing the

  10. Band calculation of lonsdaleite Ge

    Science.gov (United States)

    Chen, Pin-Shiang; Fan, Sheng-Ting; Lan, Huang-Siang; Liu, Chee Wee

    2017-01-01

    The band structure of Ge in the lonsdaleite phase is calculated using first principles. Lonsdaleite Ge has a direct band gap at the Γ point. For the conduction band, the Γ valley is anisotropic with the low transverse effective mass on the hexagonal plane and the large longitudinal effective mass along the c axis. For the valence band, both heavy-hole and light-hole effective masses are anisotropic at the Γ point. The in-plane electron effective mass also becomes anisotropic under uniaxial tensile strain. The strain response of the heavy-hole mass is opposite to the light hole.

  11. Yet another partial wave calculator

    Energy Technology Data Exchange (ETDEWEB)

    Greenwald, Daniel; Rauch, Johannes [TUM, Munich (Germany)

    2016-07-01

    We will present a new C++ library for partial wave analysis: YAP - yet another partial wave calculator. YAP is intended for amplitude analyses of the decays of spin-0 heavy mesons (principally B and D) to multiple (3, 4, etc.) pseudoscalar mesons but is not hard coded for such situations and is flexible enough to handle other decay scenarios. The library allows for both model dependent and model independent analysis methods. We introduce the software, and demonstrate examples for generating Monte Carlo data efficiently, and for analyzing data (both with the aid of the Bayesian Analysis Toolkit).

  12. Entanglement entropy: a perturbative calculation

    Energy Technology Data Exchange (ETDEWEB)

    Rosenhaus, Vladimir; Smolkin, Michael [Center for Theoretical Physics and Department of Physics,University of California, Berkeley, CA 94720 (United States)

    2014-12-31

    We provide a framework for a perturbative evaluation of the reduced density matrix. The method is based on a path integral in the analytically continued spacetime. It suggests an alternative to the holographic and ‘standard’ replica trick calculations of entanglement entropy. We implement this method within solvable field theory examples to evaluate leading order corrections induced by small perturbations in the geometry of the background and entangling surface. Our findings are in accord with Solodukhin’s formula for the universal term of entanglement entropy for four dimensional CFTs.

  13. The Dental Trauma Internet Calculator

    DEFF Research Database (Denmark)

    Gerds, Thomas Alexander; Lauridsen, Eva Fejerskov; Christensen, Søren Steno Ahrensburg

    2012-01-01

    Background/Aim Prediction tools are increasingly used to inform patients about the future dental health outcome. Advanced statistical methods are required to arrive at unbiased predictions based on follow-up studies. Material and Methods The Internet risk calculator at the Dental Trauma Guide...... provides prognoses for teeth with traumatic injuries based on the Copenhagen trauma database: http://www.dentaltraumaguide.org The database includes 2191 traumatized permanent teeth from 1282 patients that were treated at the dental trauma unit at the University Hospital in Copenhagen (Denmark...

  14. Calculation of confined swirling jets

    Science.gov (United States)

    Chen, C. P.

    1986-01-01

    Computations of a confined coaxial swirling jet are carried out using a standard two-equation (k-epsilon) model and two modifications of this model based on Richardson-number corrections of the length-scale (epsilon) governing equation. To avoid any uncertainty involved in the setting up of inlet boundary conditions, actual measurements are used at the inlet plane of this calculation domain. The results of the numerical investigation indicate that the k-epsilon model is inadequate for the predictions of confined swirling flows. Although marginal improvement of the flow predictions can be achieved by these two corrections, neither can be judged satisfactory.

  15. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence...... for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...

  16. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

    Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea

  17. Digital calculations of engine cycles

    CERN Document Server

    Starkman, E S; Taylor, C Fayette

    1964-01-01

    Digital Calculations of Engine Cycles is a collection of seven papers which were presented before technical meetings of the Society of Automotive Engineers during 1962 and 1963. The papers cover the spectrum of the subject of engine cycle events, ranging from an examination of composition and properties of the working fluid to simulation of the pressure-time events in the combustion chamber. The volume has been organized to present the material in a logical sequence. The first two chapters are concerned with the equilibrium states of the working fluid. These include the concentrations of var

  18. Calculational Tool for Skin Contamination Dose Assessment

    CERN Document Server

    Hill, R L

    2002-01-01

    Spreadsheet calculational tool was developed to automate the calculations preformed for dose assessment of skin contamination. This document reports on the design and testing of the spreadsheet calculational tool.

  19. Dissecting Reactor Antineutrino Flux Calculations

    Science.gov (United States)

    Sonzogni, A. A.; McCutchan, E. A.; Hayes, A. C.

    2017-09-01

    Current predictions for the antineutrino yield and spectra from a nuclear reactor rely on the experimental electron spectra from 235U, 239Pu, 241Pu and a numerical method to convert these aggregate electron spectra into their corresponding antineutrino ones. In the present work we investigate quantitatively some of the basic assumptions and approximations used in the conversion method, studying first the compatibility between two recent approaches for calculating electron and antineutrino spectra. We then explore different possibilities for the disagreement between the measured Daya Bay and the Huber-Mueller antineutrino spectra, including the 238U contribution as well as the effective charge and the allowed shape assumption used in the conversion method. We observe that including a shape correction of about +6 % MeV-1 in conversion calculations can better describe the Daya Bay spectrum. Because of a lack of experimental data, this correction cannot be ruled out, concluding that in order to confirm the existence of the reactor neutrino anomaly, or even quantify it, precisely measured electron spectra for about 50 relevant fission products are needed. With the advent of new rare ion facilities, the measurement of shape factors for these nuclides, for many of which precise beta intensity data from TAGS experiments already exist, would be highly desirable.

  20. Calculation of sound propagation in fibrous materials

    DEFF Research Database (Denmark)

    Tarnow, Viggo

    1996-01-01

    Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements.......Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements....

  1. FLAG-SGH Sedov calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fung, Jimmy [Los Alamos National Laboratory; Schofield, Sam [LLNL; Shashkov, Mikhail J. [Los Alamos National Laboratory

    2012-06-25

    We did not run with a 'cylindrically painted region'. However, we did compute two general variants of the original problem. Refinement studies where a single zone at each level of refinement contains the entire internal energy at t=0 or A 'finite' energy source which has the same physical dimensions as that for the 91 x 46 mesh, but consisting of increasing numbers of zones with refinement. Nominal mesh resolution: 91 x 46. Other mesh resolutions: 181 x 92 and 361 x 184. Note, not identical to the original specification. To maintain symmetry for the 'fixed' energy source, the mesh resolution was adjusted slightly. FLAG Lagrange or full (Eulerian) ALE was used with various options for each simulation. Observation - for either Lagrange or ALE, point or 'fixed' source, calculations converge on density and pressure with mesh resolution, but not energy, (not vorticity either).

  2. Dyscalculia and the Calculating Brain.

    Science.gov (United States)

    Rapin, Isabelle

    2016-08-01

    Dyscalculia, like dyslexia, affects some 5% of school-age children but has received much less investigative attention. In two thirds of affected children, dyscalculia is associated with another developmental disorder like dyslexia, attention-deficit disorder, anxiety disorder, visual and spatial disorder, or cultural deprivation. Infants, primates, some birds, and other animals are born with the innate ability, called subitizing, to tell at a glance whether small sets of scattered dots or other items differ by one or more item. This nonverbal approximate number system extends mostly to single digit sets as visual discrimination drops logarithmically to "many" with increasing numerosity (size effect) and crowding (distance effect). Preschoolers need several years and specific teaching to learn verbal names and visual symbols for numbers and school agers to understand their cardinality and ordinality and the invariance of their sequence (arithmetic number line) that enables calculation. This arithmetic linear line differs drastically from the nonlinear approximate number system mental number line that parallels the individual number-tuned neurons in the intraparietal sulcus in monkeys and overlying scalp distribution of discrete functional magnetic resonance imaging activations by number tasks in man. Calculation is a complex skill that activates both visual and spatial and visual and verbal networks. It is less strongly left lateralized than language, with approximate number system activation somewhat more right sided and exact number and arithmetic activation more left sided. Maturation and increasing number skill decrease associated widespread non-numerical brain activations that persist in some individuals with dyscalculia, which has no single, universal neurological cause or underlying mechanism in all affected individuals. Copyright © 2016 Elsevier Inc. All rights reserved.

  3. Influence of tin additions on the precipitation processes in a Cu-Ni-Zn alloys; Influencia de la adicion de estano en el proceso de precipitacion en una aleacion de Cu-Ni-Zn

    Energy Technology Data Exchange (ETDEWEB)

    Donoso, E. C.; Dianez, M. J.; Criado, J. M.; Espinoza, R.; Mosquera, E.

    2016-05-01

    The influence of 1.1 wt% tin additions on the precipitation hardening of Cu-11 wt% Ni-20 wt% Zn alloy was studied by Differential Scanning Calorimetry (DSC), microhardeness measurements and High Resolution Transmission Electron Microscopy (HRTEM). The calorimetric curves, in the range of temperatures analyzed, show the presence of two exothermic reactions in the ternary alloy, associated to the short-range-order development assisted by migration of excess vacancies. On the other hand, one exothermic and one endothermic reaction are observed in the quaternary alloy, associated to the formation and dissolution of Cu{sub 2}NiZn precipitates, respectively. It has been show that an addition of 1.1% tin plays an important role in the formation of Cu{sub 2}NiZn precipitates, responsible for the precipitation hardening of the ternary alloy. (Author)

  4. RTU Comparison Calculator Enhancement Plan

    Energy Technology Data Exchange (ETDEWEB)

    Miller, James D.; Wang, Weimin; Katipamula, Srinivas

    2014-03-31

    Over the past two years, Department of Energy’s Building Technologies Office (BTO) has been investigating ways to increase the operating efficiency of the packaged rooftop units (RTUs) in the field. First, by issuing a challenge to the RTU manufactures to increase the integrated energy efficiency ratio (IEER) by 60% over the existing ASHRAE 90.1-2010 standard. Second, by evaluating the performance of an advanced RTU controller that reduces the energy consumption by over 40%. BTO has previously also funded development of a RTU comparison calculator (RTUCC). RTUCC is a web-based tool that provides the user a way to compare energy and cost savings for two units with different efficiencies. However, the RTUCC currently cannot compare savings associated with either the RTU Challenge unit or the advanced RTU controls retrofit. Therefore, BTO has asked PNNL to enhance the tool so building owners can compare energy and savings associated with this new class of products. This document provides the details of the enhancements that are required to support estimating energy savings from use of RTU challenge units or advanced controls on existing RTUs.

  5. RTU Comparison Calculator Enhancement Plan

    Energy Technology Data Exchange (ETDEWEB)

    Miller, James D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Weimin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Katipamula, Srinivas [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-07-01

    Over the past two years, Department of Energy’s Building Technologies Office (BTO) has been investigating ways to increase the operating efficiency of the packaged rooftop units (RTUs) in the field. First, by issuing a challenge to the RTU manufactures to increase the integrated energy efficiency ratio (IEER) by 60% over the existing ASHRAE 90.1-2010 standard. Second, by evaluating the performance of an advanced RTU controller that reduces the energy consumption by over 40%. BTO has previously also funded development of a RTU comparison calculator (RTUCC). RTUCC is a web-based tool that provides the user a way to compare energy and cost savings for two units with different efficiencies. However, the RTUCC currently cannot compare savings associated with either the RTU Challenge unit or the advanced RTU controls retrofit. Therefore, BTO has asked PNNL to enhance the tool so building owners can compare energy and savings associated with this new class of products. This document provides the details of the enhancements that are required to support estimating energy savings from use of RTU challenge units or advanced controls on existing RTUs.

  6. Selfconsistent calculations for hyperdeformed nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Molique, H.; Dobaczewski, J.; Dudek, J.; Luo, W.D. [Universite Louis Pasteur, Strasbourg (France)

    1996-12-31

    Properties of the hyperdeformed nuclei in the A {approximately} 170 mass range are re-examined using the self-consistent Hartree-Fock method with the SOP parametrization. A comparison with the previous predictions that were based on a non-selfconsistent approach is made. The existence of the {open_quotes}hyper-deformed shell closures{close_quotes} at the proton and neutron numbers Z=70 and N=100 and their very weak dependence on the rotational frequency is suggested; the corresponding single-particle energy gaps are predicted to play a role similar to that of the Z=66 and N=86 gaps in the super-deformed nuclei of the A {approximately} 150 mass range. Selfconsistent calculations suggest also that the A {approximately} 170 hyperdeformed structures have neglegible mass asymmetry in their shapes. Very importantly for the experimental studies, both the fission barriers and the {open_quotes}inner{close_quotes} barriers (that separate the hyperdeformed structures from those with smaller deformations) are predicted to be relatively high, up to the factor of {approximately}2 higher than the corresponding ones in the {sup 152}Dy superdeformed nucleus used as a reference.

  7. McEliece PKC Calculator

    Science.gov (United States)

    Marek, Repka

    2015-01-01

    The original McEliece PKC proposal is interesting thanks to its resistance against all known attacks, even using quantum cryptanalysis, in an IND-CCA2 secure conversion. Here we present a generic implementation of the original McEliece PKC proposal, which provides test vectors (for all important intermediate results), and also in which a measurement tool for side-channel analysis is employed. To our best knowledge, this is the first such an implementation. This Calculator is valuable in implementation optimization, in further McEliece/Niederreiter like PKCs properties investigations, and also in teaching. Thanks to that, one can, for example, examine side-channel vulnerability of a certain implementation, or one can find out and test particular parameters of the cryptosystem in order to make them appropriate for an efficient hardware implementation. This implementation is available [1] in executable binary format, and as a static C++ library, as well as in form of source codes, for Linux and Windows operating systems.

  8. Glass transition, crystallization kinetics and pressure effect on crystallization of ZrNbCuNiBe bulk metallic glass

    DEFF Research Database (Denmark)

    Xing, P.F.; Zhuang, Yanxin; Wang, W.H.

    2002-01-01

    The glass transition behavior and crystallization kinetics of Zr48Nb8Cu14Ni12Be18 bulk metallic glass have been investigated by differential scanning calorimetry and x-ray powder diffraction (XRD). The activation energies of both glass transition and crystallization events have been obtained using...... the Kissinger method. Results indicate that this glass crystallizes by a three-stage reaction: (1) phase separation and primary crystallization of glass, (2) formation of intermetallic compounds, and (3) decomposition of intermetallic compounds and crystallization of residual amorphous phase. The pressure...... effect on crystallization is studied by in situ high-pressure and high-temperature XRD using synchrotron radiation. Two crystallization temperatures, observed by in-situ XRD, behave differently with varying pressure. The onset crystallization temperature increases with pressure with a slope of 9.5 K...

  9. Ion-bombardment modification of the surface of mirrors fabricated of ZrTiCuNiBe amorphous alloys

    Energy Technology Data Exchange (ETDEWEB)

    Voitsenya, V S; Konovalov, V G; Kovtun, K V; Naidenkova, D I; Ryzhkov, V I; Shtan' , A F; Solodovchenko, S I; Trembach, O V; Vasil' ev, A A [National Science Center ' KIPT' , 61108 Kharkov (Ukraine); Bardamid, A F [Taras Shevchenko National University, 01033 Kyiv (Ukraine); Belyaeva, A I; Slatin, K A, E-mail: voitseny@ipp.kharkov.u [National Technical University ' KPI' , 61002 Kharkov (Ukraine)

    2010-01-01

    When preparing mirror samples of amorphous metal alloys some inhomogeneities of the structure became to be seen on the surface. These inhomogeneities were modified during bombardment with ions of deuterium and argon plasma. Besides, a new blister-like type of inhomogeneities was found on the mirror surface in one experiment. In the paper a short description of obtained results are presented.

  10. Influence of preparation method on supported Cu-Ni alloys and their catalytic properties in high pressure CO hydrogenation

    DEFF Research Database (Denmark)

    Wu, Qiongxiao; Eriksen, Winnie L.; Duchstein, Linus Daniel Leonhard

    2014-01-01

    (50 bar CO and 50 bar H2). These alloy catalysts are highly selective (more than 99 mol%) and active for methanol synthesis; however, loss of Ni caused by nickel carbonyl formation is found to be a serious issue. The Ni carbonyl formation should be considered, if Ni-containing catalysts (even...... in alloyed form) are used under conditions with high partial pressure of CO. This journal is © The Royal Society of Chemistry....

  11. Pollution of soils (Pb, Cd, Cr, Zn, Cu, Ni) along the ring road of Wrocław (Poland)

    Science.gov (United States)

    Hołtra, Anna; Zamorska-Wojdyła, Dorota

    2017-11-01

    The concentrations of metallic pollution in soils and plants along the ring road of Wrocław, Poland, have been determined. Environmental samples were collected from the surface layer of the profile within 2-3 m from the edge of the road. The analysis of metals (Pb, Cd, Cr, Zn, Cu and Ni) has been carried out through FAAS and GFAAS methods. The mineralizates of soils and plants were prepared in HNO3, 65% supra pure, using the Microwave Digestion System. The pH and conductivity of the soil solutions were measured to evaluate their active and exchangeable acidity and the salinity of the soils. The index of the enrichment of soils in metals (Wn) and the bioaccumulation coefficient (WB) have been determined. Also, histograms of the frequency of the occurrence of metals in the environmental samples and the Pearson's correlation coefficients were presented. The results of metal concentrations in soils were compared to the geochemical background in uncontaminated soils of Poland. The assessment of the results in the soils was also made relative to the standard, according to the Polish Ministry of Environment Regulation from September 1st, 2016. During the assessment of the bioaccumulation coefficients of metals in plants a reference was made to the content of undesirable substances in feed in agreement with the Polish Ministry of Agriculture and Rural Development Regulation from January 23rd, 2007.

  12. Structural relaxation as seen by quasielastic neutron scattering on viscous Zr-Ti-Cu-Ni-Be droplets

    Energy Technology Data Exchange (ETDEWEB)

    Yang, F; Kordel, T; Holland-Moritz, D; Meyer, A [Institut fuer Materialphysik im Weltraum, Deutsches Zentrum fuer Luft- und Raumfahrt (DLR), 51170 Koeln (Germany); Unruh, T, E-mail: andreas.meyer@dlr.de [Forschungsneutronenquelle Heinz Maier-Leibnitz (FRM II), Technische Universitaet Muenchen, 85748 Garching (Germany)

    2011-06-29

    In bulk glass forming Zr{sub 46.8}Ti{sub 8.2}Cu{sub 7.5}Ni{sub 10}Be{sub 27.5} (Vit4) the mean Ni, Ti, and Cu self-diffusion coefficient at the liquidus is about 10{sup -10} m{sup 2} s{sup -1}. Compared with these values, diffusion coefficients derived from various reported viscosity data by rescaling them via the Stokes-Einstein relation exhibit different temperature dependence and absolute values are a factor of 5-10 smaller. This raises the question of whether a slow Zr subsystem exists in the melt at temperatures well above the liquidus temperature. Here, we address this question by studying microscopic dynamics employing quasielastic neutron scattering. We utilized containerless sample processing in a novel electrostatic levitation apparatus. This excludes reactions between samples and crucible materials and gives access to a wide momentum transfer range of about 0.2-2.6 A{sup -1}. We studied the dynamics governed by the Ni, Ti, and Cu diffusive motion as well as by collective Zr motion. At 1255 K, both correlation functions decay to zero on a timescale of about 20 ps. This shows that there is neither a decoupling between the atomic dynamics of the various components nor a slow Zr subsystem in the equilibrium melt.

  13. Estudio cinético de las reacciones de recocido en aleaciones de Cu-Ni-Fe

    Directory of Open Access Journals (Sweden)

    Donoso, Eduardo

    2014-09-01

    Full Text Available The thermal aging of a Cu-45Ni-4Fe, Cu-34Ni-11Fe and Cu-33Ni-22Fe alloys tempered from 1173 K have been studied from Differential Scanning Calorimetry (DSC and microhardness measurements. The analysis of DSC curves, from room temperature to 950 K, shows the presence of one exothermic reaction associated to the formation of FeNi3 phase nucleating from a modulate structure, and one endothermic peak attributed to dissolution of this phase. Kinetic parameters were obtained using the usual Avrami-Erofeev equation, modified Kissinger method and integrated kinetic functions. Microhardness measurements confirmed the formation and dissolution of the FeNi3 phase.Mediante Calorimetría Diferencial de Barrido (DSC y medidas de microdureza Vickers se ha estudiado el comportamiento durante el recocido de las aleaciones Cu-45Ni-4Fe, Cu-34Ni-11Fe y Cu-33Ni-22Fe templadas desde 1173 K. El análisis de las curvas DSC, desde temperatura ambiente hasta los 950 K, muestran la presencia de una reacción exotérmica asociada a la formación de la fase FeNi3 que nuclea a partir de una estructura modulada, y una reacción endotérmica que correspondería a la disolución de esta fase. Los parámetros cinéticos se calcularon a partir de la ecuación usual de Avrami-Erofeev, Kissinger modificado y funciones cinéticas integradas. Medidas de microdureza Vickers corroboraron la formación y disolución de fase FeNi3.

  14. Crystal field and low energy excitations measured by high resolution RIXS at the L edge of Cu, Ni and Mn

    DEFF Research Database (Denmark)

    Ghiringhelli, G.; Piazzalunga, A.; Wang, X.

    2009-01-01

    Resonant inelastic x-ray scattering in the soft x-ray regime has been profiting much from technical advances that have lowered considerably the instru- mental linewidth. At the ADRESS beam line of the Swiss Light Source the SAXES spectrometer can be used to measure RIXS spectra at the L edges...

  15. Effect of Water Vapor During Secondary Cooling on Hot Shortness in Fe-Cu-Ni-Sn-Si Alloys

    Science.gov (United States)

    Sampson, Erica; Sridhar, Seetharaman

    2014-10-01

    Residual Cu in recycled steel scrap can cause hot shortness when the iron matrix is oxidized. Hot shortness can occur directly after the solid steel is formed from continuous casting as the steel undergoes a cooling process known as secondary cooling where water is first sprayed on the surface to promote cooling. This is followed by a radiant cooling stage where the steel is cooled in air to room temperature. This investigation examines the roles of water vapor, Si content, temperature, and the presence of Sn in a Fe-0.2 wt pct Cu-0.05 wt pct Ni alloy on oxidation, separated Cu and Cu induced-hot shortness during simulations of the secondary cooling process. The secondary cooling from 1473 K (1200 °C) resulted in a slight increase in liquid quantity and grain boundary penetration as compared to the isothermal heating cycles at 1423 K (1150 °C) due to the higher temperatures experienced in the non-isothermal cycle. The addition of water vapor increased the sample oxidation as compared to samples processed in dry atmospheres due to increased scale adherence, scale plasticity, and inward transport of oxygen. The increase in weight gain of the wet atmosphere increased the liquid formation at the interface in the non-Si containing alloys. The secondary cooling cycle with water vapor and the effect of Sn lead to the formation of many small pools of Cu-rich liquid embedded within the surface of the metal due to the Sn allowing for increased grain boundary decohesion and the water vapor allowing for oxidation within liquid-penetrated grain boundaries. The presence of Si increased the amount of occlusion of Cu and Fe, significantly decreasing the quantity of liquid at the interface and the amount of grain boundary penetration.

  16. Degradational succession of forest ecosystems in the surroundings of Cu-Ni smelter in the Kola Peninsula

    Energy Technology Data Exchange (ETDEWEB)

    Lukina, N.V.; Nikonov, V.V. [Kola Science Centre, Apatity (Russian Federation). Inst. of Industrial Ecology Problems of North

    2003-07-01

    The Severonikel nickel-copper smelter at Monchegorsk, Russia has been operating for more than 60 years and is a significant source of pollution in Northern Europe. Pollutants emitted annually range from up to 182 th. tonnes of sulphur dioxide, 3.7 th. tonnes of nickel, and 2.6 th. tonnes of copper. This paper describes the degradation succession in the surrounding spruce forests that are subjected to element migration in soil and uptake. Forests with green mosses and dwarf shrubs were studied. The main soil type was podzol. Air pollution affects trees because it alters the composition and acidity of rain. Air pollution also affects soil acidity and nutrient cycles in the ecosystem. The study showed that the forest ecosystem in Northern Fennoscandia has higher acidity and higher concentrations of sulphur, nickel, copper and iron due to atmospheric deposition in the polluted areas. Observed non-linear changes in the organic horizon acidity may be due to the intensity of fulvic acid formation during different stages of forest degradation. Active acidity in illuvial horizons increases near the smelter, along with concentrations of nickel and copper. However, concentrations of calcium, magnesium, manganese and zinc were found to decrease near the smelter. 27 refs., 7 tabs., 1 fig.

  17. Bioavailability of adsorbed and coprecipitated Cu, Ni, Pb, and Cd on iron and iron/aluminum hydroxide to Phragmites australis.

    Science.gov (United States)

    Wang, He; Jia, Yongfeng

    2017-01-01

    The bioavailability of heavy metals strongly depends on their speciation in the environment. Adsorption (ADS) and coprecipitation (CPT) on amorphous metal hydroxides are important processes, controlling the fates of heavy metals in an aqueous environment. This work studied the bioavailability of Cu, Cd, Ni, and Pb adsorbed on and/or coprecipitated with amorphous iron and iron/aluminum mixed hydroxides to the wetland plant Phragmites australis. After a 13-day treatment, there was an apparent uptake of the heavy metals by the plant, and the amount of metal bioaccumulation was measurably different for different association forms (ADS vs. CPT). The bioaccumulation of Cd associated with Fe0.5Al0.5(OH)3 was greater than that with Fe(OH)3; the adsorbed metals were found to be more bioavailable than the coprecipitated forms for most of the treatments while the aging treatment significantly reduced the bioaccumulation of ADS metals. In the single metal treatment, root metal concentrations in the Fe(OH)3 ADS system followed the order Ni (68 mg kg-1) > Cu (32 mg kg-1) > Cd (28 mg kg-1) > Pb (9 mg kg-1), while the CPT system followed the order of Cu (30 mg kg-1) > Ni (22 mg kg-1) > Pb (9 mg kg-1) > Cd (7 mg kg-1). The order of metal accumulation in a combined metal treatment was similar to that for single metal treatments, but observed Ni concentration declines by 22 and 71 % and Cu and Cd concentrations increase by 30 and 50 % (for CPT and ADS treatments, respectively), while Pb concentrations increased by 30~50 % in both of them. When treated with low-molecular-weight organic acids (LMWOAs), metal desorption, indicative of metal oxide bonding strength and metal bioavailability, was consistent with metal accumulation in the plant.

  18. Bioaccumulation of metals (Cd, Cu, Ni, Pb and Zn) in suspended cultures of blue mussels exposed to different environmental conditions

    DEFF Research Database (Denmark)

    Maar, Marie; Larsen, Martin Mørk; Tørring, Ditte Bruunshøj

    2015-01-01

    corresponding to Good Ecological Status (GES) in the European Union Water Framework Directive (WFD) and in future climate change scenarios (higher metal concentrations and higher temperatures). For this purpose, GES is interpreted as good chemical status for the metals using the Environmental Quality Standards...... targets for Cd, Ni and Pb are not protective with respect to marine mussel production and probably should be reduced for marine waters. Climate changes may increase the metal contamination of mussels, but not to any critical level at the relatively unpolluted study sites. In conclusion, WFD targets should......Farming of suspended mussels is important for generating high protein food and animal feed or for removing nutrients in eutrophic systems. However, the harvested mussels must not be severely contaminated by pollutants posing a potential health risk for the consumers. The present study estimated...

  19. 76 FR 71431 - Civil Penalty Calculation Methodology

    Science.gov (United States)

    2011-11-17

    ... TRANSPORTATION Federal Motor Carrier Safety Administration Civil Penalty Calculation Methodology AGENCY: Federal... its civil penalty methodology. Part of this evaluation includes a forthcoming explanation of the... methodology for calculation of certain civil penalties. To induce compliance with federal regulations, FMCSA...

  20. Dissociated brain potentials for two calculation strategies.

    Science.gov (United States)

    Luo, Wenbo; Liu, Dianzhi; He, Weiqi; Tao, Weidong; Luo, Yuejia

    2009-03-04

    Event-related brain potentials were used to investigate the shortcut calculation strategy and nonshortcut calculation strategy in performing addition using mental arithmetic. Results showed that the shortcut calculation strategy elicited a larger P220 than the nonshortcut calculation strategy in the 180-280 ms. Dipole source analysis of the difference wave (shortcut calculation minus nonshortcut calculation) indicated that a generator was localized in the posterior cingulate cortex, which reflected the evaluation effect of number in the use of the shortcut strategy. In the 320-500 ms time window, a greater N400 was found in the nonshortcut calculation as compared with the shortcut calculation. Dipole source analysis of the difference wave indicated that a generator was localized in the anterior cingulate cortex. The N400 might reflect the greater working memory load.

  1. Pressure Vessel Calculations for VVER-440 Reactors

    Science.gov (United States)

    Hordósy, G.; Hegyi, Gy.; Keresztúri, A.; Maráczy, Cs.; Temesvári, E.; Vértes, P.; Zsolnay, É.

    2003-06-01

    Monte Carlo calculations were performed for a selected cycle of the Paks NPP Unit II to test a computational model. In the model the source term was calculated by the core design code KARATE and the neutron transport calculations were performed by the MCNP. Different forms of the source specification were examined. The calculated results were compared with measurements and in most cases fairly good agreement was found.

  2. 46 CFR 154.429 - Calculations.

    Science.gov (United States)

    2010-10-01

    ... § 154.429 Calculations. The tank design load calculations for a membrane tank must include the following... submitted to meet this paragraph. (c) The combined strains from static, dynamic, and thermal loads. ... 46 Shipping 5 2010-10-01 2010-10-01 false Calculations. 154.429 Section 154.429 Shipping COAST...

  3. 47 CFR 1.1623 - Probability calculation.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false Probability calculation. 1.1623 Section 1.1623... Mass Media Services General Procedures § 1.1623 Probability calculation. (a) All calculations shall be computed to no less than three significant digits. Probabilities will be truncated to the number of...

  4. Mathematical Creative Activity and the Graphic Calculator

    Science.gov (United States)

    Duda, Janina

    2011-01-01

    Teaching mathematics using graphic calculators has been an issue of didactic discussions for years. Finding ways in which graphic calculators can enrich the development process of creative activity in mathematically gifted students between the ages of 16-17 is the focus of this article. Research was conducted using graphic calculators with…

  5. Recursive Delay Calculation Unit for Parametric Beamformer

    DEFF Research Database (Denmark)

    Nikolov, Svetoslav; Jensen, Jørgen Arendt; Tomov, Borislav Gueorguiev

    2006-01-01

    This paper presents a recursive approach for parametric delay calculations for a beamformer. The suggested calculation procedure is capable of calculating the delays for any image line defined by an origin and arbitrary direction. It involves only add and shift operations making it suitable...

  6. How to calculate sample size and why.

    Science.gov (United States)

    Kim, Jeehyoung; Seo, Bong Soo

    2013-09-01

    Calculating the sample size is essential to reduce the cost of a study and to prove the hypothesis effectively. Referring to pilot studies and previous research studies, we can choose a proper hypothesis and simplify the studies by using a website or Microsoft Excel sheet that contains formulas for calculating sample size in the beginning stage of the study. There are numerous formulas for calculating the sample size for complicated statistics and studies, but most studies can use basic calculating methods for sample size calculation.

  7. The Band Structure of Polymers: Its Calculation and Interpretation. Part 2. Calculation.

    Science.gov (United States)

    Duke, B. J.; O'Leary, Brian

    1988-01-01

    Details ab initio crystal orbital calculations using all-trans-polyethylene as a model. Describes calculations based on various forms of translational symmetry. Compares these calculations with ab initio molecular orbital calculations discussed in a preceding article. Discusses three major approximations made in the crystal case. (CW)

  8. MATNORM: Calculating NORM using composition matrices

    Science.gov (United States)

    Pruseth, Kamal L.

    2009-09-01

    This paper discusses the implementation of an entirely new set of formulas to calculate the CIPW norm. MATNORM does not involve any sophisticated programming skill and has been developed using Microsoft Excel spreadsheet formulas. These formulas are easy to understand and a mere knowledge of the if-then-else construct in MS-Excel is sufficient to implement the whole calculation scheme outlined below. The sequence of calculation used here differs from that of the standard CIPW norm calculation, but the results are very similar. The use of MS-Excel macro programming and other high-level programming languages has been deliberately avoided for simplicity.

  9. The conundrum of calculating carbon footprints

    DEFF Research Database (Denmark)

    Strobel, Bjarne W.; Erichsen, Anders Christian; Gausset, Quentin

    2016-01-01

    A pre-condition for reducing global warming is to minimise the emission of greenhouse gasses (GHGs). A common approach to informing people about the link between behaviour and climate change rests on developing GHG calculators that quantify the ‘carbon footprint’ of a product, a sector or an actor....... There is, however, an abundance of GHG calculators that rely on very different premises and give very different estimates of carbon footprints. In this chapter, we compare and analyse the main principles of calculating carbon footprints, and discuss how calculators can inform (or misinform) people who wish...

  10. Methodology for embedded transport core calculation

    Science.gov (United States)

    Ivanov, Boyan D.

    The progress in the Nuclear Engineering field leads to developing new generations of Nuclear Power Plants (NPP) with complex rector core designs, such as cores loaded partially with mixed-oxide (MOX) fuel, high burn-up loadings, and cores with advanced designs of fuel assemblies and control rods. Such heterogeneous cores introduce challenges for the diffusion theory that has been used for several decades for calculations of the current Pressurized Water Rector (PWR) cores. To address the difficulties the diffusion approximation encounters new core calculation methodologies need to be developed by improving accuracy, while preserving efficiency of the current reactor core calculations. In this thesis, an advanced core calculation methodology is introduced, based on embedded transport calculations. Two different approaches are investigated. The first approach is based on embedded finite element (FEM), simplified P3 approximation (SP3), fuel assembly (FA) homogenization calculation within the framework of the diffusion core calculation with NEM code (Nodal Expansion Method). The second approach involves embedded FA lattice physics eigenvalue calculation based on collision probability method (CPM) again within the framework of the NEM diffusion core calculation. The second approach is superior to the first because most of the uncertainties introduced by the off-line cross-section generation are eliminated.

  11. Pile Load Capacity – Calculation Methods

    Directory of Open Access Journals (Sweden)

    Wrana Bogumił

    2015-12-01

    Full Text Available The article is a review of the current problems of the foundation pile capacity calculations. The article considers the main principles of pile capacity calculations presented in Eurocode 7 and other methods with adequate explanations. Two main methods are presented: α – method used to calculate the short-term load capacity of piles in cohesive soils and β – method used to calculate the long-term load capacity of piles in both cohesive and cohesionless soils. Moreover, methods based on cone CPTu result are presented as well as the pile capacity problem based on static tests.

  12. Calculation reliability in vehicle accident reconstruction.

    Science.gov (United States)

    Wach, Wojciech

    2016-06-01

    The reconstruction of vehicle accidents is subject to assessment in terms of the reliability of a specific system of engineering and technical operations. In the article [26] a formalized concept of the reliability of vehicle accident reconstruction, defined using Bayesian networks, was proposed. The current article is focused on the calculation reliability since that is the most objective section of this model. It is shown that calculation reliability in accident reconstruction is not another form of calculation uncertainty. The calculation reliability is made dependent on modeling reliability, adequacy of the model and relative uncertainty of calculation. All the terms are defined. An example is presented concerning the analytical determination of the collision location of two vehicles on the road in the absence of evidential traces. It has been proved that the reliability of this kind of calculations generally does not exceed 0.65, despite the fact that the calculation uncertainty itself can reach only 0.05. In this example special attention is paid to the analysis of modeling reliability and calculation uncertainty using sensitivity coefficients and weighted relative uncertainty. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  13. Calculated optical absorption of different perovskite phases

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2015-01-01

    We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The calculations show that for different classes...

  14. Impedance Calculations of Induction Machine Rotor Conductors ...

    African Journals Online (AJOL)

    The exact calculation of the impedance of induction machine rotor conductors at several operating frequencies are necessary if the dynamic behaviour of the machine is to give a good correlation between the simulated starting torque and current and the experimental results. This paper describes a method of' calculating ...

  15. 46 CFR 154.520 - Piping calculations.

    Science.gov (United States)

    2010-10-01

    ...: (a) Pipe weight loads; (b) Acceleration loads; (c) Internal pressure loads; (d) Thermal loads; and (e... 46 Shipping 5 2010-10-01 2010-10-01 false Piping calculations. 154.520 Section 154.520 Shipping... Process Piping Systems § 154.520 Piping calculations. A piping system must be designed to meet the...

  16. Calculated Atomic Volumes of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, H.; Andersen, O. K.; Johansson, B.

    1979-01-01

    The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

  17. Numerical calculations of turbulent swirling flow

    Science.gov (United States)

    Kubo, I.; Gouldin, F. C.

    1974-01-01

    Description of a numerical technique for solving axisymmetric, incompressible, turbulent swirling flow problems. Isothermal flow calculations are presented for a coaxial flow configuration of special interest. The calculation results are discussed in regard to their implications for the design of gas turbine combustors.

  18. 47 CFR 54.609 - Calculating support.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false Calculating support. 54.609 Section 54.609... SERVICE Universal Service Support for Health Care Providers § 54.609 Calculating support. (a) Except with... amount of universal service support for an eligible service provided to a public or non-profit rural...

  19. Calculation of the Poisson cumulative distribution function

    Science.gov (United States)

    Bowerman, Paul N.; Nolty, Robert G.; Scheuer, Ernest M.

    1990-01-01

    A method for calculating the Poisson cdf (cumulative distribution function) is presented. The method avoids computer underflow and overflow during the process. The computer program uses this technique to calculate the Poisson cdf for arbitrary inputs. An algorithm that determines the Poisson parameter required to yield a specified value of the cdf is presented.

  20. Data base to compare calculations and observations

    Energy Technology Data Exchange (ETDEWEB)

    Tichler, J.L.

    1985-01-01

    Meteorological and climatological data bases were compared with known tritium release points and diffusion calculations to determine if calculated concentrations could replace measure concentrations at the monitoring stations. Daily tritium concentrations were monitored at 8 stations and 16 possible receptors. Automated data retrieval strategies are listed. (PSB)

  1. Lewis Carroll's Formula for Calendar Calculating.

    Science.gov (United States)

    Spitz, Herman H.

    1993-01-01

    This paper presents Lewis Carroll's formula for mentally calculating the day of the week of a given date. The paper concludes that such formulas are too complex for individuals of low intelligence to learn by themselves, and thus "idiots savants" who perform such calendar calculations must be using other systems. (JDD)

  2. BURDEN OF DISEASE CALCULATION, COST OF ILLNESS ...

    African Journals Online (AJOL)

    CIU

    individual's relatives and the society can channel such resources and energy to other uses that would ..... European countries. Useful Steps in BoD Calculation and CoI Analysis. The first useful step in the calculation is the outcome tree. Others are perspective of evaluation ... illustrating their conditional dependency. The first ...

  3. 10 CFR 766.102 - Calculation methodology.

    Science.gov (United States)

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Calculation methodology. 766.102 Section 766.102 Energy DEPARTMENT OF ENERGY URANIUM ENRICHMENT DECONTAMINATION AND DECOMMISSIONING FUND; PROCEDURES FOR SPECIAL ASSESSMENT OF DOMESTIC UTILITIES Procedures for Special Assessment § 766.102 Calculation methodology. (a...

  4. Calculation of LDL apoB

    NARCIS (Netherlands)

    Sniderman, A.D.; Tremblay, A.J.; Graaf, J. de; Couture, P.

    2014-01-01

    OBJECTIVES: This study tests the validity of the Hattori formula to calculate LDL apoB based on plasma lipids and total apoB. METHODS: In 2178 patients in a tertiary care lipid clinic, LDL apoB calculated as suggested by Hattori et al. was compared to directly measured LDL apoB isolated by

  5. 5 CFR 1653.4 - Calculating entitlements.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Calculating entitlements. 1653.4 Section 1653.4 Administrative Personnel FEDERAL RETIREMENT THRIFT INVESTMENT BOARD COURT ORDERS AND LEGAL PROCESSES AFFECTING THRIFT SAVINGS PLAN ACCOUNTS Retirement Benefits Court Orders § 1653.4 Calculating...

  6. Calculation of Temperature Rise in Calorimetry.

    Science.gov (United States)

    Canagaratna, Sebastian G.; Witt, Jerry

    1988-01-01

    Gives a simple but fuller account of the basis for accurately calculating temperature rise in calorimetry. Points out some misconceptions regarding these calculations. Describes two basic methods, the extrapolation to zero time and the equal area method. Discusses the theoretical basis of each and their underlying assumptions. (CW)

  7. Direct calculation of wind turbine tip loss

    DEFF Research Database (Denmark)

    Wood, D.H.; Okulov, Valery; Bhattacharjee, D.

    2016-01-01

    The usual method to account for a finite number of blades in blade element calculations of wind turbine performance is through a tip loss factor. Most analyses use the tip loss approximation due to Prandtl which is easily and cheaply calculated but is known to be inaccurate at low tip speed ratio...

  8. HP-67 calculator programs for thermodynamic data and phase diagram calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brewer, L.

    1978-05-25

    This report is a supplement to a tabulation of the thermodynamic and phase data for the 100 binary systems of Mo with the elements from H to Lr. The calculations of thermodynamic data and phase equilibria were carried out from 5000/sup 0/K to low temperatures. This report presents the methods of calculation used. The thermodynamics involved is rather straightforward and the reader is referred to any advanced thermodynamic text. The calculations were largely carried out using an HP-65 programmable calculator. In this report, those programs are reformulated for use with the HP-67 calculator; great reduction in the number of programs required to carry out the calculation results.

  9. Normal mode calculations of trigonal selenium

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; McMurry, H. L.

    1980-01-01

    . With such coordinates a potential energy, calculated with only a diagonal force matrix, is equivalent to one calculated with both off diagonal and diagonal elements when conventional coordinates are used. Another advantage is that often some force constants may be determined directly from frequencies at points of high....... In this way we have eliminated the ambiguity in the choice of valence coordinates, which has been a problem in previous models which used valence type interactions. Calculated sound velocities and elastic moduli are also given. The Journal of Chemical Physics is copyrighted by The American Institute...

  10. Spreadsheet Based Scaling Calculations and Membrane Performance

    Energy Technology Data Exchange (ETDEWEB)

    Wolfe, T D; Bourcier, W L; Speth, T F

    2000-12-28

    Many membrane element manufacturers provide a computer program to aid buyers in the use of their elements. However, to date there are few examples of fully integrated public domain software available for calculating reverse osmosis and nanofiltration system performance. The Total Flux and Scaling Program (TFSP), written for Excel 97 and above, provides designers and operators new tools to predict membrane system performance, including scaling and fouling parameters, for a wide variety of membrane system configurations and feedwaters. The TFSP development was funded under EPA contract 9C-R193-NTSX. It is freely downloadable at www.reverseosmosis.com/download/TFSP.zip. TFSP includes detailed calculations of reverse osmosis and nanofiltration system performance. Of special significance, the program provides scaling calculations for mineral species not normally addressed in commercial programs, including aluminum, iron, and phosphate species. In addition, ASTM calculations for common species such as calcium sulfate (CaSO{sub 4}{times}2H{sub 2}O), BaSO{sub 4}, SrSO{sub 4}, SiO{sub 2}, and LSI are also provided. Scaling calculations in commercial membrane design programs are normally limited to the common minerals and typically follow basic ASTM methods, which are for the most part graphical approaches adapted to curves. In TFSP, the scaling calculations for the less common minerals use subsets of the USGS PHREEQE and WATEQ4F databases and use the same general calculational approach as PHREEQE and WATEQ4F. The activities of ion complexes are calculated iteratively. Complexes that are unlikely to form in significant concentration were eliminated to simplify the calculations. The calculation provides the distribution of ions and ion complexes that is used to calculate an effective ion product ''Q.'' The effective ion product is then compared to temperature adjusted solubility products (Ksp's) of solids in order to calculate a Saturation Index (SI

  11. Ti-84 Plus graphing calculator for dummies

    CERN Document Server

    McCalla

    2013-01-01

    Get up-to-speed on the functionality of your TI-84 Plus calculator Completely revised to cover the latest updates to the TI-84 Plus calculators, this bestselling guide will help you become the most savvy TI-84 Plus user in the classroom! Exploring the standard device, the updated device with USB plug and upgraded memory (the TI-84 Plus Silver Edition), and the upcoming color screen device, this book provides you with clear, understandable coverage of the TI-84's updated operating system. Details the new apps that are available for download to the calculator via the USB cabl

  12. Hamming generalized corrector for reactivity calculation

    Energy Technology Data Exchange (ETDEWEB)

    Suescun-Diaz, Daniel; Ibarguen-Gonzalez, Maria C.; Figueroa-Jimenez, Jorge H. [Pontificia Universidad Javeriana Cali, Cali (Colombia). Dept. de Ciencias Naturales y Matematicas

    2014-06-15

    This work presents the Hamming method generalized corrector for numerically resolving the differential equation of delayed neutron precursor concentration from the point kinetics equations for reactivity calculation, without using the nuclear power history or the Laplace transform. A study was carried out of several correctors with their respective modifiers with different time step calculations, to offer stability and greater precision. Better results are obtained for some correctors than with other existing methods. Reactivity can be calculated with precision of the order h{sup 5}, where h is the time step. (orig.)

  13. NASCAP/LEO calculations of current collection

    Science.gov (United States)

    Mandell, Myron J.; Katz, Ira; Davis, Victoria A.; Kuharski, Robert A.

    1990-12-01

    NASCAP/LEO is a 3-dimensional computer code for calculating the interaction of a high-voltage spacecraft with the cold dense plasma found in Low Earth Orbit. Although based on a cubic grid structure, NASCAP/LEO accepts object definition input from standard computer aided design (CAD) programs so that a model may be correctly proportioned and important features resolved. The potential around the model is calculated by solving the finite element formulation of Poisson's equation with an analytic space charge function. Five previously published NASCAP/LEO calculations for three ground test experiments and two space flight experiments are presented. The three ground test experiments are a large simulated panel, a simulated pinhole, and a 2-slit experiment with overlapping sheaths. The two space flight experiments are a solar panel biased up to 1000 volts, and a rocket-mounted sphere biased up to 46 kilovolts. In all cases, the authors find good agreement between calculation and measurement.

  14. Carbon Footprint Calculator | Climate Change | US EPA

    Science.gov (United States)

    2016-12-12

    An interactive calculator to estimate your household's carbon footprint. This tool will estimate carbon pollution emissions from your daily activities and show how to reduce your emissions and save money through simple steps.

  15. Calculated Leaf Carbon and Nitrogen, 1992 (ACCP)

    Data.gov (United States)

    National Aeronautics and Space Administration — Study plot canopy chemistry values were calculated from leaf chemistry and litterfall weight values. Average leaf concentrations of nitrogen and carbon were used to...

  16. Calculating Employee Compensation Using An Economic Principle

    National Research Council Canada - National Science Library

    Puneet Jaiprakash

    2015-01-01

    .... This paper develops an intuitive method for calculating the minimum amount by which an employee's compensation must be adjusted taking into account changes in economic conditions since the start of employment...

  17. Teaching Graphing Concepts with Graphing Calculators.

    Science.gov (United States)

    Mercer, Joseph

    1995-01-01

    Presents five lessons to demonstrate how graphing calculators can be used to teach the slope-intercept concept of linear equations and to establish more general principles about two-dimensional graphs. Contains a reproducible student quiz. (MKR)

  18. Numerical calculations in quantum field theories

    Energy Technology Data Exchange (ETDEWEB)

    Rebbi, C.

    1984-01-01

    Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references. (WHK)

  19. 108 NUMERICAL CALCULATIONS IN THE GENERAL DYNAMICAL ...

    African Journals Online (AJOL)

    DR. AMINU

    Correspondence Author ... of Moving Bodies”, the following postulates were introduced:- .... 110. Table1: calculated values of the ratio of coordinate time to proper time for both general relativity and dynamical theory of gravitation. Body. Mass (M) Kg.

  20. Fair and Reasonable Rate Calculation Data -

    Data.gov (United States)

    Department of Transportation — This dataset provides guidelines for calculating the fair and reasonable rates for U.S. flag vessels carrying preference cargoes subject to regulations contained at...

  1. Temperature calculation in fire safety engineering

    CERN Document Server

    Wickström, Ulf

    2016-01-01

    This book provides a consistent scientific background to engineering calculation methods applicable to analyses of materials reaction-to-fire, as well as fire resistance of structures. Several new and unique formulas and diagrams which facilitate calculations are presented. It focuses on problems involving high temperature conditions and, in particular, defines boundary conditions in a suitable way for calculations. A large portion of the book is devoted to boundary conditions and measurements of thermal exposure by radiation and convection. The concepts and theories of adiabatic surface temperature and measurements of temperature with plate thermometers are thoroughly explained. Also presented is a renewed method for modeling compartment fires, with the resulting simple and accurate prediction tools for both pre- and post-flashover fires. The final chapters deal with temperature calculations in steel, concrete and timber structures exposed to standard time-temperature fire curves. Useful temperature calculat...

  2. IOL Power Calculation after Corneal Refractive Surgery

    OpenAIRE

    Maddalena De Bernardo; Luigi Capasso; Luisa Caliendo; Francesco Paolercio; Nicola Rosa

    2014-01-01

    Purpose. To describe the different formulas that try to overcome the problem of calculating the intraocular lens (IOL) power in patients that underwent corneal refractive surgery (CRS). Methods. A Pubmed literature search review of all published articles, on keyword associated with IOL power calculation and corneal refractive surgery, as well as the reference lists of retrieved articles, was performed. Results. A total of 33 peer reviewed articles dealing with methods that try to overcome the...

  3. PROSPECTS OF MANAGEMENT ACCOUNTING AND COST CALCULATION

    Directory of Open Access Journals (Sweden)

    Marian ŢAICU

    2014-11-01

    Full Text Available Progress in improving production technology requires appropriate measures to achieve an efficient management of costs. This raises the need for continuous improvement of management accounting and cost calculation. Accounting information in general, and management accounting information in particular, have gained importance in the current economic conditions, which are characterized by risk and uncertainty. The future development of management accounting and cost calculation is essential to meet the information needs of management.

  4. Flow calculation of a bulb turbine

    Energy Technology Data Exchange (ETDEWEB)

    Goede, E.; Pestalozzi, J.

    1987-01-01

    In recent years remarkable progress has been made in the field of theoretical flow calculation. Studying the relevant literature one might receive the impression that most problems have been solved. But probing more deeply into details one becomes aware that by no means all questions are answered. The report tries to point out what may be expected of the quasi-three-dimensional flow calculation method employed and - much more important - what it must not be expected to accomplish. (orig.)

  5. Providing driving rain data for hygrothermal calculations

    DEFF Research Database (Denmark)

    Kragh, Mikkel Kristian

    1996-01-01

    Due to a wish for driving rain data as input for hygrothermal calculations, this report deals with utilizing commonly applied empirical relations and standard meteorological data, in an attempt to provide realistic estimates rather than exact correlations.......Due to a wish for driving rain data as input for hygrothermal calculations, this report deals with utilizing commonly applied empirical relations and standard meteorological data, in an attempt to provide realistic estimates rather than exact correlations....

  6. DOWNSCALE APPLICATION OF BOILER THERMAL CALCULATION APPROACH

    OpenAIRE

    Zelený, Zbynĕk; Hrdlička, Jan

    2016-01-01

    Commonly used thermal calculation methods are intended primarily for large scale boilers. Hot water small scale boilers, which are commonly used for home heating have many specifics, that distinguish them from large scale boilers especially steam boilers. This paper is focused on application of thermal calculation procedure that is designed for large scale boilers, on a small scale boiler for biomass combustion of load capacity 25 kW. Special issue solved here is influence of formation of dep...

  7. A revised calculational model for fission

    Energy Technology Data Exchange (ETDEWEB)

    Atchison, F.

    1998-09-01

    A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)

  8. Efficient Finite Element Calculation of Nγ

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars; Krabbenhøft, K.

    2007-01-01

    This paper deals with the computational aspects of the Mohr-Coulomb material model, in particular the calculation of the bearing capacity factor Nγfor a strip and a circular footing.......This paper deals with the computational aspects of the Mohr-Coulomb material model, in particular the calculation of the bearing capacity factor Nγfor a strip and a circular footing....

  9. Internal Mechanism of a Schoonschip Calculation

    CERN Document Server

    Strubbe, H

    1973-01-01

    Schoonschip is a general purpose "Algebraic Manipulation" program. It is designed to do long - but in principle straightforward - analytic calculations. It can be used interactively. It is very fast in execution and very economical in storage (25K). This is achieved by writing the program almost entirely in (CDC 6000) machine code. Therefore, the representation of the algebraic formulae (list structure) and the calculation mechanism can be set up very efficiently. Input, Output and a few numerical tasks are done in Fortran.

  10. Effect of copper concentration on the physical properties of copper doped NiO thin films deposited by spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Mani Menaka, S., E-mail: manimenaka.phy@gmail.com [PG and Research Department of Physics, Government Arts College, Coimbatore, 641018, Tamilnadu (India); Umadevi, G. [PG and Research Department of Physics, Government Arts College, Coimbatore, 641018, Tamilnadu (India); Manickam, M. [SRMV College of Arts and Science, Coimbatore, 641020, Tamilnadu (India)

    2017-04-15

    The spray pyrolysis (SP) technique is an important and powerful method for the preparation of nickel oxide (NiO) and copper-doped nickel oxide thin films. The best films were obtained when the substrate temperature, T{sub s} = 450 °C on glass substrates. Copper (Cu) concentrations in the films were varied from 0 to 8%. The effect of Cu concentration on the structural, morphological, spectral, optical, and electrical properties of the thin films were studied by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Fourier transformed infrared spectroscopy (FTIR), UV–vis–NIR spectrophotometer, Hot probe and Hall system. The X-ray diffraction result shows the polycrystalline cubic structure of sprayed films with (200) preferred orientation. The variations of the structural parameters such as lattice parameters and grain sizes were investigated. The SEM image displays the surface morphology of the NiO and Cu:NiO thin films. The FTIR of the as-deposited films were associated with chemical identification. The optical transmittance and absorbance spectra of the films were measured by UV–vis–NIR spectrophotometer. The absorption coefficient and band gaps of the films were calculated using the optical method. All the NiO and Cu:NiO films were p-type. The resistivity of the above films decreases with the increase in copper concentration and so the conductivity of the films depend on the precursor concentration. - Highlights: • Pure and Cu:NiO films were deposited by Spray pyrolysis technique. • The XRD result shows the polycrystalline nature of pure and Cu:NiO films. • The formation of pure and Cu:NiO were confirmed by FTIR analysis. • Band gap values of pure and Cu:NiO decreases. • All the pure and Cu:NiO films were p-type.

  11. Environmental flow allocation and statistics calculator

    Science.gov (United States)

    Konrad, Christopher P.

    2011-01-01

    The Environmental Flow Allocation and Statistics Calculator (EFASC) is a computer program that calculates hydrologic statistics based on a time series of daily streamflow values. EFASC will calculate statistics for daily streamflow in an input file or will generate synthetic daily flow series from an input file based on rules for allocating and protecting streamflow and then calculate statistics for the synthetic time series. The program reads dates and daily streamflow values from input files. The program writes statistics out to a series of worksheets and text files. Multiple sites can be processed in series as one run. EFASC is written in MicrosoftRegistered Visual BasicCopyright for Applications and implemented as a macro in MicrosoftOffice Excel 2007Registered. EFASC is intended as a research tool for users familiar with computer programming. The code for EFASC is provided so that it can be modified for specific applications. All users should review how output statistics are calculated and recognize that the algorithms may not comply with conventions used to calculate streamflow statistics published by the U.S. Geological Survey.

  12. Biases for current FFTF calculational methods

    Energy Technology Data Exchange (ETDEWEB)

    Ombrellaro, P.A.; Bennett, R.A.; Daughtry, J.W.; Dobbin, K.D.; Harris, R.A.; Nelson, J.V.; Peterson, R.E.; Rothrock, R.B.

    1978-01-01

    Uncertainties in nuclear data and approximate calculational methods used in safety design, and operational support of a reactor yield biased as well as uncertain results. Experimentally based biases for use in Fast Flux Test Facility (FFTF) core calculations have been evaluated and are presented together with a description of calculational methods. Experimental data for these evaluations were obtained from an Engineering Mockup Critical (EMC) of the FFTF core built at the Argonne National Laboratory (ANL). The experiments were conceived and planned by the Hanford Engineering Development Laboratory (HEDL) in cooperation with the Westinghouse Advanced Reactors Division (WARD) and ANL personnel, and carried out by the ANL staff. All experiments were designed specifically to provide data for evaluation of current FFTF core calculational methods. These comprehensive experiments were designed to allow simultaneous evaluations of biases and uncertainties in calculated reactivities, fuel sub-assembly and material reactivity worths, small sample worths, absorber rod worths, spatial fission rate distributions, power tilting effects and spatial neutron spectra. Modified source multiplication and reactivity anomaly methods have also been evaluated. Uncertainties in the biases have been established and are sufficiently small to attain a high degree of confidence in the design, safety and operational aspects of the FFTF core.

  13. Good Practices in Free-energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

    2013-01-01

    As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

  14. Paramedics’ Ability to Perform Drug Calculations

    Directory of Open Access Journals (Sweden)

    Eastwood, Kathyrn J

    2009-11-01

    Full Text Available Background: The ability to perform drug calculations accurately is imperative to patient safety. Research into paramedics’ drug calculation abilities was first published in 2000 and for nurses’ abilities the research dates back to the late 1930s. Yet, there have been no studies investigating an undergraduate paramedic student’s ability to perform drug or basic mathematical calculations. The objective of this study was to review the literature and determine the ability of undergraduate and qualified paramedics to perform drug calculations.Methods: A search of the prehospital-related electronic databases was undertaken using the Ovid and EMBASE systems available through the Monash University Library. Databases searched included the Cochrane Central Register of Controlled Trials (CENTRAL, MEDLINE, CINAHL, JSTOR, EMBASE and Google Scholar, from their beginning until the end of August 2009. We reviewed references from articles retrieved.Results: The electronic database search located 1,154 articles for review. Six additional articles were identified from reference lists of retrieved articles. Of these, 59 were considered relevant. After reviewing the 59 articles only three met the inclusion criteria. All articles noted some level of mathematical deficiencies amongst their subjects.Conclusions: This study identified only three articles. Results from these limited studies indicate a significant lack of mathematical proficiency amongst the paramedics sampled. A need exists to identify if undergraduate paramedic students are capable of performing the required drug calculations in a non-clinical setting.[WestJEM. 2009;10:240-243.

  15. Paramedics’ Ability to Perform Drug Calculations

    Science.gov (United States)

    Eastwood, Kathryn J; Boyle, Malcolm J; Williams, Brett

    2009-01-01

    Background: The ability to perform drug calculations accurately is imperative to patient safety. Research into paramedics’ drug calculation abilities was first published in 2000 and for nurses’ abilities the research dates back to the late 1930s. Yet, there have been no studies investigating an undergraduate paramedic student’s ability to perform drug or basic mathematical calculations. The objective of this study was to review the literature and determine the ability of undergraduate and qualified paramedics to perform drug calculations. Methods: A search of the prehospital-related electronic databases was undertaken using the Ovid and EMBASE systems available through the Monash University Library. Databases searched included the Cochrane Central Register of Controlled Trials (CENTRAL), MEDLINE, CINAHL, JSTOR, EMBASE and Google Scholar, from their beginning until the end of August 2009. We reviewed references from articles retrieved. Results: The electronic database search located 1,154 articles for review. Six additional articles were identified from reference lists of retrieved articles. Of these, 59 were considered relevant. After reviewing the 59 articles only three met the inclusion criteria. All articles noted some level of mathematical deficiencies amongst their subjects. Conclusions: This study identified only three articles. Results from these limited studies indicate a significant lack of mathematical proficiency amongst the paramedics sampled. A need exists to identify if undergraduate paramedic students are capable of performing the required drug calculations in a non-clinical setting. PMID:20046240

  16. Paramedics' ability to perform drug calculations.

    Science.gov (United States)

    Eastwood, Kathryn J; Boyle, Malcolm J; Williams, Brett

    2009-11-01

    The ability to perform drug calculations accurately is imperative to patient safety. Research into paramedics' drug calculation abilities was first published in 2000 and for nurses' abilities the research dates back to the late 1930s. Yet, there have been no studies investigating an undergraduate paramedic student's ability to perform drug or basic mathematical calculations. The objective of this study was to review the literature and determine the ability of undergraduate and qualified paramedics to perform drug calculations. A search of the prehospital-related electronic databases was undertaken using the Ovid and EMBASE systems available through the Monash University Library. Databases searched included the Cochrane Central Register of Controlled Trials (CENTRAL), MEDLINE, CINAHL, JSTOR, EMBASE and Google Scholar, from their beginning until the end of August 2009. We reviewed references from articles retrieved. The electronic database search located 1,154 articles for review. Six additional articles were identified from reference lists of retrieved articles. Of these, 59 were considered relevant. After reviewing the 59 articles only three met the inclusion criteria. All articles noted some level of mathematical deficiencies amongst their subjects. This study identified only three articles. Results from these limited studies indicate a significant lack of mathematical proficiency amongst the paramedics sampled. A need exists to identify if undergraduate paramedic students are capable of performing the required drug calculations in a non-clinical setting.

  17. Automated one-loop calculations with GOSAM

    Energy Technology Data Exchange (ETDEWEB)

    Cullen, Gavin [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Greiner, Nicolas [Illinois Univ., Urbana-Champaign, IL (United States). Dept. of Physics; Max-Planck-Institut fuer Physik, Muenchen (Germany); Heinrich, Gudrun; Reiter, Thomas [Max-Planck-Institut fuer Physik, Muenchen (Germany); Luisoni, Gionata [Durham Univ. (United Kingdom). Inst. for Particle Physics Phenomenology; Mastrolia, Pierpaolo [Max-Planck-Institut fuer Physik, Muenchen (Germany); Padua Univ. (Italy). Dipt. di Fisica; Ossola, Giovanni [New York City Univ., NY (United States). New York City College of Technology; New York City Univ., NY (United States). The Graduate School and University Center; Tramontano, Francesco [European Organization for Nuclear Research (CERN), Geneva (Switzerland)

    2011-11-15

    We present the program package GoSam which is designed for the automated calculation of one-loop amplitudes for multi-particle processes in renormalisable quantum field theories. The amplitudes, which are generated in terms of Feynman diagrams, can be reduced using either D-dimensional integrand-level decomposition or tensor reduction. GoSam can be used to calculate one-loop QCD and/or electroweak corrections to Standard Model processes and offers the flexibility to link model files for theories Beyond the Standard Model. A standard interface to programs calculating real radiation is also implemented. We demonstrate the flexibility of the program by presenting examples of processes with up to six external legs attached to the loop. (orig.)

  18. Resolving resonances in R-matrix calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ramirez, J.M.; Bautista, Manuel A. [Centro de Fisica, Instituto Venezolano de Investigaciones Cientificas (IVIC), Caracas (Venezuela)

    2002-10-28

    We present a technique to obtain detailed resonance structures from R-matrix calculations of atomic cross sections for both collisional and radiative processes. The resolving resonances (RR) method relies on the QB method of Quigley-Berrington (Quigley L, Berrington K A and Pelan J 1998 Comput. Phys. Commun. 114 225) to find the position and width of resonances directly from the reactance matrix. Then one determines the symmetry parameters of these features and generates an energy mesh whereby fully resolved cross sections are calculated with minimum computational cost. The RR method is illustrated with the calculation of the photoionization cross sections and the unified recombination rate coefficients of Fe XXIV, O VI, and Fe XVII. The RR method reduces numerical errors arising from unresolved R-matrix cross sections in the computation of synthetic bound-free opacities, thermally averaged collision strengths and recombination rate coefficients. (author)

  19. Green's function calculation from equipartition theorem.

    Science.gov (United States)

    Perton, Mathieu; Sánchez-Sesma, Francisco José

    2016-08-01

    A method is presented to calculate the elastodynamic Green's functions by using the equipartition principle. The imaginary parts are calculated as the average cross correlations of the displacement fields generated by the incidence of body and surface waves with amplitudes weighted by partition factors. The real part is retrieved using the Hilbert transform. The calculation of the partition factors is discussed for several geometrical configurations in two dimensional space: the full-space, a basin in a half-space and for layered media. For the last case, it results in a fast computation of the full Green's functions. Additionally, if the contribution of only selected states is desired, as for instance the surface wave part, the computation is even faster. Its use for full waveform inversion may then be advantageous.

  20. Daylight calculations using constant luminance curves

    Energy Technology Data Exchange (ETDEWEB)

    Betman, E. [CRICYT, Mendoza (Argentina). Laboratorio de Ambiente Humano y Vivienda

    2005-02-01

    This paper presents a simple method to manually estimate daylight availability and to make daylight calculations using constant luminance curves calculated with local illuminance and irradiance data and the all-weather model for sky luminance distribution developed in the Atmospheric Science Research Center of the University of New York (ARSC) by Richard Perez et al. Work with constant luminance curves has the advantage that daylight calculations include the problem's directionality and preserve the information of the luminous climate of the place. This permits accurate knowledge of the resource and a strong basis to establish conclusions concerning topics related to the energy efficiency and comfort in buildings. The characteristics of the proposed method are compared with the method that uses the daylight factor. (author)

  1. Using inverted indices for accelerating LINGO calculations.

    Science.gov (United States)

    Kristensen, Thomas G; Nielsen, Jesper; Pedersen, Christian N S

    2011-03-28

    The ever growing size of chemical databases calls for the development of novel methods for representing and comparing molecules. One such method called LINGO is based on fragmenting the SMILES string representation of molecules. Comparison of molecules can then be performed by calculating the Tanimoto coefficient, which is called LINGOsim when used on LINGO multisets. This paper introduces a verbose representation for storing LINGO multisets, which makes it possible to transform them into sparse fingerprints such that fingerprint data structures and algorithms can be used to accelerate queries. The previous best method for rapidly calculating the LINGOsim similarity matrix required specialized hardware to yield a significant speedup over existing methods. By representing LINGO multisets in the verbose representation and using inverted indices, it is possible to calculate LINGOsim similarity matrices roughly 2.6 times faster than existing methods without relying on specialized hardware.

  2. Note about socio-economic calculations

    DEFF Research Database (Denmark)

    Landex, Alex; Andersen, Jonas Lohmann Elkjær; Salling, Kim Bang

    2006-01-01

    This note gives a short introduction of how to make socio-economic evaluations in connection with the teaching at the Centre for Traffic and Transport (CTT). It is not a manual for making socio-economic calculations in transport infrastructure projects – in this context we refer to the guidelines...... for socio-economic calculations within the transportation area (Ministry of Traffic, 2003). The note also explains the theory of socio-economic calculations – reference is here made to ”Road Infrastructure Planning – a Decision-oriented approach” (Leleur, 2000). Socio-economic evaluations of infrastructure...... projects are common and can be made at different levels of detail depending on the type of project and the decision making phase. A common feature of the different levels of detail of the socio-economic analysis is that the planned project(s) is compared with a basic; the basic alternative or a null...

  3. eQuilibrator—the biochemical thermodynamics calculator

    Science.gov (United States)

    Flamholz, Avi; Noor, Elad; Bar-Even, Arren; Milo, Ron

    2012-01-01

    The laws of thermodynamics constrain the action of biochemical systems. However, thermodynamic data on biochemical compounds can be difficult to find and is cumbersome to perform calculations with manually. Even simple thermodynamic questions like ‘how much Gibbs energy is released by ATP hydrolysis at pH 5?’ are complicated excessively by the search for accurate data. To address this problem, eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface. The web interface to eQuilibrator (http://equilibrator.weizmann.ac.il) enables easy calculation of Gibbs energies of compounds and reactions given arbitrary pH, ionic strength and metabolite concentrations. The eQuilibrator code is open-source and all thermodynamic source data are freely downloadable in standard formats. Here we describe the database characteristics and implementation and demonstrate its use. PMID:22064852

  4. Undergraduate paramedic students cannot do drug calculations

    Science.gov (United States)

    Eastwood, Kathryn; Boyle, Malcolm J; Williams, Brett

    2012-01-01

    BACKGROUND: Previous investigation of drug calculation skills of qualified paramedics has highlighted poor mathematical ability with no published studies having been undertaken on undergraduate paramedics. There are three major error classifications. Conceptual errors involve an inability to formulate an equation from information given, arithmetical errors involve an inability to operate a given equation, and finally computation errors are simple errors of addition, subtraction, division and multiplication. The objective of this study was to determine if undergraduate paramedics at a large Australia university could accurately perform common drug calculations and basic mathematical equations normally required in the workplace. METHODS: A cross-sectional study methodology using a paper-based questionnaire was administered to undergraduate paramedic students to collect demographical data, student attitudes regarding their drug calculation performance, and answers to a series of basic mathematical and drug calculation questions. Ethics approval was granted. RESULTS: The mean score of correct answers was 39.5% with one student scoring 100%, 3.3% of students (n=3) scoring greater than 90%, and 63% (n=58) scoring 50% or less, despite 62% (n=57) of the students stating they ‘did not have any drug calculations issues’. On average those who completed a minimum of year 12 Specialist Maths achieved scores over 50%. Conceptual errors made up 48.5%, arithmetical 31.1% and computational 17.4%. CONCLUSIONS: This study suggests undergraduate paramedics have deficiencies in performing accurate calculations, with conceptual errors indicating a fundamental lack of mathematical understanding. The results suggest an unacceptable level of mathematical competence to practice safely in the unpredictable prehospital environment. PMID:25215067

  5. Calculation of water activation for the LHC

    Science.gov (United States)

    Vollaire, Joachim; Brugger, Markus; Forkel-Wirth, Doris; Roesler, Stefan; Vojtyla, Pavol

    2006-06-01

    The management of activated water in the Large Hadron Collider (LHC) at CERN is a key concern for radiation protection. For this reason, the induced radioactivity of the different water circuits is calculated using the Monte-Carlo (MC) code FLUKA. The results lead to the definition of procedures to be taken into account during the repair and maintenance of the machine, as well as to measures being necessary for a release of water into the environment. In order to assess the validity of the applied methods, a benchmark experiment was carried out at the CERN-EU High Energy Reference Field (CERF) facility, where a hadron beam (120 GeV) is impinging on a copper target. Four samples of water, as used at the LHC, and different in their chemical compositions, were irradiated near the copper target. In addition to the tritium activity measured with a liquid scintillation counter, the samples were also analyzed using gamma spectroscopy in order to determine the activity of the gamma emitting isotopes such as Be7 and Na24. While for the latter an excellent agreement between simulation and measurement was found, for the calculation of tritium a correction factor is derived to be applied for future LHC calculations in which the activity is calculated by direct scoring of produced nuclei. A simplified geometry representing the LHC Arc sections is then used to evaluate the different calculation methods with FLUKA. By comparing these methods and by taking into account the benchmark results, a strategy for the environmental calculations can be defined.

  6. First principles calculations for litiated manganese oxides

    Energy Technology Data Exchange (ETDEWEB)

    Benedek, R; Prasad, R; Thackeray, M; Wills, J M; Yang, L H

    1998-12-22

    First principles calculations using the local-spin-density-functional theory are presented of densities of electronic states for MnO, LiMnO{sub 2} in the monoclinic and orthorhombic structures, cubic LiMn{sub 2}O{sub 4} spinel, and {lambda}-MnO{sub 2} (delithiated spinel), all in antiferromagnetic spin configurations. The changes in energy spectra as the Mn oxidation state varies between 2+ and 4+ are illustrated. Preliminary calculations for Co-doped LiMnO{sub 2} are presented, and the destabilization of a monoclinic relative to a rhombohedral structure is discussed.

  7. Transmission pipeline calculations and simulations manual

    CERN Document Server

    Menon, E Shashi

    2014-01-01

    Transmission Pipeline Calculations and Simulations Manual is a valuable time- and money-saving tool to quickly pinpoint the essential formulae, equations, and calculations needed for transmission pipeline routing and construction decisions. The manual's three-part treatment starts with gas and petroleum data tables, followed by self-contained chapters concerning applications. Case studies at the end of each chapter provide practical experience for problem solving. Topics in this book include pressure and temperature profile of natural gas pipelines, how to size pipelines for specified f

  8. Calculation of a Shock Response Spectra

    Directory of Open Access Journals (Sweden)

    Jiri Tuma

    2011-11-01

    Full Text Available As it is stated in the ISO 18431-4 Standard, a Shock Response Spectrum is defined as the response to a given accelerationacting at a set of mass-damper-spring oscillators, which are adjusted to the different resonance frequencies while their resonancegains (Q-factor are equal to the same value. The maximum of the absolute value of the calculated responses as a function of theresonance frequencies compose the shock response spectrum (SRS. The paper will deal with employing Signal Analyzer, the softwarefor signal processing, for calculation of the SRS. The theory is illustrated by examples.

  9. Histidine in Continuum Electrostatics Protonation State Calculations

    Science.gov (United States)

    Couch, Vernon; Stuchebruckhov, Alexei

    2014-01-01

    A modification to the standard continuum electrostatics approach to calculate protein pKas which allows for the decoupling of histidine tautomers within a two state model is presented. Histidine with four intrinsically coupled protonation states cannot be easily incorporated into a two state formalism because the interaction between the two protonatable sites of the imidazole ring is not purely electrostatic. The presented treatment, based on a single approximation of the interrelation between histidine’s charge states, allows for a natural separation of the two protonatable sites associated with the imidazole ring as well as the inclusion of all protonation states within the calculation. PMID:22072521

  10. The new pooled cohort equations risk calculator

    DEFF Research Database (Denmark)

    Preiss, David; Kristensen, Søren L

    2015-01-01

    total cardiovascular risk score. During development of joint guidelines released in 2013 by the American College of Cardiology (ACC) and American Heart Association (AHA), the decision was taken to develop a new risk score. This resulted in the ACC/AHA Pooled Cohort Equations Risk Calculator. This risk...... disease and any measure of social deprivation. An early criticism of the Pooled Cohort Equations Risk Calculator has been its alleged overestimation of ASCVD risk which, if confirmed in the general population, is likely to result in statin therapy being prescribed to many individuals at lower risk than...

  11. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  12. BASIC program calculates flue gas energy balance

    Energy Technology Data Exchange (ETDEWEB)

    Ganapathy, V. (ABCO Industries, Inc., Abilene, TX (United States))

    1993-10-01

    Engineers always seek cost-cutting, energy-efficient ways to operate boilers and waste-heat recovery systems. The starting point in the design or performance evaluation of any heat transfer equipment is an energy balance calculation. This easy-to-use BASIC program tackles this problem. Using the gas stream analysis as percent weight or volume, the program calculates inlet and exit temperatures, heat duty, the gas stream's molecular weight, etc. This program is a definite must for the plant engineering notebook.

  13. Criticality calculation of non-ordinary systems

    Energy Technology Data Exchange (ETDEWEB)

    Kalugin, A. V., E-mail: Kalugin-AV@nrcki.ru; Tebin, V. V. [National Research Centre Kurchatov Institute (Russian Federation)

    2016-12-15

    The specific features of calculation of the effective multiplication factor using the Monte Carlo method for weakly coupled and non-asymptotic multiplying systems are discussed. Particular examples are considered and practical recommendations on detection and Monte Carlo calculation of systems typical in numerical substantiation of nuclear safety for VVER fuel management problems are given. In particular, the problems of the choice of parameters for the batch mode and the method for normalization of the neutron batch, as well as finding and interpretation of the eigenvalue spectrum for the integral fission matrix, are discussed.

  14. Engineering calculations in radiative heat transfer

    CERN Document Server

    Gray, W A; Hopkins, D W

    1974-01-01

    Engineering Calculations in Radiative Heat Transfer is a six-chapter book that first explains the basic principles of thermal radiation and direct radiative transfer. Total exchange of radiation within an enclosure containing an absorbing or non-absorbing medium is then described. Subsequent chapters detail the radiative heat transfer applications and measurement of radiation and temperature.

  15. Calculators and the SAT: A Status Report.

    Science.gov (United States)

    Rigol, Gretchen W.

    1991-01-01

    The College Entrance Examination Board has not permitted calculator use on the Scholastic Aptitude Test because of unresolved concerns about equity, implications for test content, and logistical and security issues. Those issues no longer seem insurmountable, and significant changes are being introduced on many tests. (MSE)

  16. Cubic scaling GW: Towards fast quasiparticle calculations

    Czech Academy of Sciences Publication Activity Database

    Liu, P.; Kaltak, M.; Klimeš, Jiří; Kresse, G.

    2016-01-01

    Roč. 94, č. 16 (2016), s. 165109 ISSN 2469-9950 Institutional support: RVO:61388955 Keywords : MEAN-FIELD THEORY * ELECTRONIC-STRUCTURE CALCULATIONS * AUGMENTED-WAVE METHOD Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.836, year: 2016

  17. IOL Power Calculation after Corneal Refractive Surgery

    Directory of Open Access Journals (Sweden)

    Maddalena De Bernardo

    2014-01-01

    Full Text Available Purpose. To describe the different formulas that try to overcome the problem of calculating the intraocular lens (IOL power in patients that underwent corneal refractive surgery (CRS. Methods. A Pubmed literature search review of all published articles, on keyword associated with IOL power calculation and corneal refractive surgery, as well as the reference lists of retrieved articles, was performed. Results. A total of 33 peer reviewed articles dealing with methods that try to overcome the problem of calculating the IOL power in patients that underwent CRS were found. According to the information needed to try to overcome this problem, the methods were divided in two main categories: 18 methods were based on the knowledge of the patient clinical history and 15 methods that do not require such knowledge. The first group was further divided into five subgroups based on the parameters needed to make such calculation. Conclusion. In the light of our findings, to avoid postoperative nasty surprises, we suggest using only those methods that have shown good results in a large number of patients, possibly by averaging the results obtained with these methods.

  18. IOL power calculation after corneal refractive surgery.

    Science.gov (United States)

    De Bernardo, Maddalena; Capasso, Luigi; Caliendo, Luisa; Paolercio, Francesco; Rosa, Nicola

    2014-01-01

    To describe the different formulas that try to overcome the problem of calculating the intraocular lens (IOL) power in patients that underwent corneal refractive surgery (CRS). A Pubmed literature search review of all published articles, on keyword associated with IOL power calculation and corneal refractive surgery, as well as the reference lists of retrieved articles, was performed. A total of 33 peer reviewed articles dealing with methods that try to overcome the problem of calculating the IOL power in patients that underwent CRS were found. According to the information needed to try to overcome this problem, the methods were divided in two main categories: 18 methods were based on the knowledge of the patient clinical history and 15 methods that do not require such knowledge. The first group was further divided into five subgroups based on the parameters needed to make such calculation. In the light of our findings, to avoid postoperative nasty surprises, we suggest using only those methods that have shown good results in a large number of patients, possibly by averaging the results obtained with these methods.

  19. {ital Ab} {ital initio} calculations of biomolecules

    Energy Technology Data Exchange (ETDEWEB)

    Les, A. [Department of Chemistry, University of Warsaw, 02-093 Warsaw (Poland)]|[Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States); Adamowicz, L. [Department of Theoretical Chemistry, University of Lund, Lund, S-22100 (Sweden)]|[Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)

    1995-08-01

    {ital Ab} {ital initio} quantum mechanical calculations are valuable tools for interpretation and elucidation of elemental processes in biochemical systems. With the {ital ab} {ital initio} approach one can calculate data that sometimes are difficult to obtain by experimental techniques. The most popular computational theoretical methods include the Hartree-Fock method as well as some lower-level variational and perturbational post-Hartree Fock approaches which allow to predict molecular structures and to calculate spectral properties. We have been involved in a number of joined theoretical and experimental studies in the past and some examples of these studies are given in this presentation. The systems chosen cover a wide variety of simple biomolecules, such as precursors of nucleic acids, double-proton transferring molecules, and simple systems involved in processes related to first stages of substrate-enzyme interactions. In particular, examples of some {ital ab} {ital initio} calculations used in the assignment of IR spectra of matrix isolated pyrimidine nucleic bases are shown. Some radiation-induced transformations in model chromophores are also presented. Lastly, we demonstrate how the {ital ab}-{ital initio} approach can be used to determine the initial several steps of the molecular mechanism of thymidylate synthase inhibition by dUMP analogues.

  20. 24 CFR 3280.811 - Calculations.

    Science.gov (United States)

    2010-04-01

    ... neutral load determined by Article 220.61 of the National Electrical Code, NFPA No. 70-2005. The loads... DEVELOPMENT MANUFACTURED HOME CONSTRUCTION AND SAFETY STANDARDS Electrical Systems § 3280.811 Calculations. (a... motors and heater loads (exhaust fans, air conditioners, electric, gas, or oil heating). Omit smaller of...

  1. COMPARISON OF CALCULATED AND DIRECT LOW DENSITY ...

    African Journals Online (AJOL)

    hi-tech

    2004-03-03

    Mar 3, 2004 ... linear regression analyses using SPSS (VER 10.0). To assess the degree of agreement ... Summary of Cholesterol, TG's, HDL-C and LDL-C; and correlation between calculated and direct. LDC-C among the groups(a) .... associated with hyperlipidaemia, including diabetes mellitus, nephrotic syndrome and ...

  2. Work Function Calculation For Hafnium- Barium System

    Directory of Open Access Journals (Sweden)

    K.A. Tursunmetov

    2015-08-01

    Full Text Available The adsorption process of barium atoms on hafnium is considered. A structural model of the system is presented and on the basis of calculation of interaction between ions dipole system the dependence of the work function on the coating.

  3. molecular dynamics simulations and quantum chemical calculations ...

    African Journals Online (AJOL)

    KEYWORDS: Molecular dynamic simulation; iron surface; adsorption; imidazoline derivatives; quantum chemical calculations ..... break any bond. This means that the closer the nuclei of the bonding atoms are a greater supply of energy is needed to separate the atoms due to large force of attraction between the atoms.

  4. Simple Calculation Programs for Biology Other Methods

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Simple Calculation Programs for Biology Other Methods. Hemolytic potency of drugs. Raghava et al., (1994) Biotechniques 17: 1148. FPMAP: methods for classification and identification of microorganisms 16SrRNA. graphical display of restriction and fragment map of ...

  5. Molecular transport calculations with Wannier Functions

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2005-01-01

    We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane-wave...

  6. Unified approach to alpha decay calculations

    Indian Academy of Sciences (India)

    2014-05-02

    May 2, 2014 ... a small error in E can cause a much bigger error in τ. Due to this reason, in many analyses of α decay one uses experimentally measured E rather than the theoretically calculated one, even though a more satisfactory theoretical approach should generate both E and τ within a unified framework. Further ...

  7. A New Iterative Method to Calculate [pi

    Science.gov (United States)

    Dion, Peter; Ho, Anthony

    2012-01-01

    For at least 2000 years people have been trying to calculate the value of [pi], the ratio of the circumference to the diameter of a circle. People know that [pi] is an irrational number; its decimal representation goes on forever. Early methods were geometric, involving the use of inscribed and circumscribed polygons of a circle. However, real…

  8. Auger yield calculations for medical radioisotopes

    Directory of Open Access Journals (Sweden)

    Lee Boon Q.

    2015-01-01

    Full Text Available Auger yields from the decays of 71Ge, 99mTc, 111In and 123–125I have been calculated using a Monte Carlo model of the Auger cascade that has been developed at the ANU. In addition, progress to improve the input data of the model has been made with the Multiconfiguration Dirac-Hartree-Fock method.

  9. Attitudes towards Graphing Calculators in Developmental Mathematics

    Science.gov (United States)

    Rajan, Shaun Thomas

    2013-01-01

    The purpose of this exploratory study was to examine instructor and student attitudes towards the use of the graphing calculator in the developmental mathematics classroom. A focus of the study was to see if instructors or students believed there were changes in the conceptual understanding of mathematics as a result of graphing calculator…

  10. Calculation of the CIPW norm: New formulas

    Indian Academy of Sciences (India)

    A completely new set of formulas,based on matrix algebra,has been suggested for the calculation of the CIPW norm for igneous rocks to achieve highly consistent and accurate norms.The suggested sequence of derivation of the normative minerals greatly deviates from the sequence followed in the classical scheme.

  11. 7 CFR 1416.704 - Payment calculation.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Payment calculation. 1416.704 Section 1416.704 Agriculture Regulations of the Department of Agriculture (Continued) COMMODITY CREDIT CORPORATION, DEPARTMENT... necessary to ensure successful plant survival; (3) Chemicals and nutrients necessary for successful...

  12. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

    2003-01-01

    . The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  13. Simple Calculation Programs for Biology Immunological Methods

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Simple Calculation Programs for Biology Immunological Methods. Computation of Ab/Ag Concentration from EISA data. Graphical Method; Raghava et al., 1992, J. Immuno. Methods 153: 263. Determination of affinity of Monoclonal Antibody. Using non-competitive ...

  14. Gaseous Nitrogen Orifice Mass Flow Calculator

    Science.gov (United States)

    Ritrivi, Charles

    2013-01-01

    The Gaseous Nitrogen (GN2) Orifice Mass Flow Calculator was used to determine Space Shuttle Orbiter Water Spray Boiler (WSB) GN2 high-pressure tank source depletion rates for various leak scenarios, and the ability of the GN2 consumables to support cooling of Auxiliary Power Unit (APU) lubrication during entry. The data was used to support flight rationale concerning loss of an orbiter APU/hydraulic system and mission work-arounds. The GN2 mass flow-rate calculator standardizes a method for rapid assessment of GN2 mass flow through various orifice sizes for various discharge coefficients, delta pressures, and temperatures. The calculator utilizes a 0.9-lb (0.4 kg) GN2 source regulated to 40 psia (.276 kPa). These parameters correspond to the Space Shuttle WSB GN2 Source and Water Tank Bellows, but can be changed in the spreadsheet to accommodate any system parameters. The calculator can be used to analyze a leak source, leak rate, gas consumables depletion time, and puncture diameter that simulates the measured GN2 system pressure drop.

  15. Bullet Design of MEMS Cantilever - Hand Calculation

    Directory of Open Access Journals (Sweden)

    Abhijeet V. KSHIRSAGAR

    2008-04-01

    Full Text Available The present article describes the basic hand calculations for design of MEMS cantilever for beginners. The MATLAB software code was written to analysis the all formulae. Further the article gives insight of important parameters, its dependence and consideration for a good design.

  16. Model calculations in correlated finite nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Guardiola, R.; Ros, J. (Granada Univ. (Spain). Dept. de Fisica Nuclear); Polls, A. (Tuebingen Univ. (Germany, F.R.). Inst. fuer Theoretische Physik)

    1980-10-21

    In order to study the convergence condition of the FAHT cluster expansion several model calculations are described and numerically tested. It is concluded that this cluster expansion deals properly with the central part of the two-body distribution function, but presents some difficulties for the exchange part.

  17. Total energy calculations and bonding at interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Louie, S.G.

    1984-08-01

    Some of the concepts and theoretical techniques employed in recent ab initio studies of the electronic and structural properties of surfaces and interfaces are discussed. Results of total energy calculations for the 2 x 1 reconstructed diamond (111) surface and for stacking faults in Si are reviewed. 30 refs., 8 figs.

  18. Calculating Free Energies Using Average Force

    Science.gov (United States)

    Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

  19. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...

  20. Deconstructing Calculation Methods, Part 3: Multiplication

    Science.gov (United States)

    Thompson, Ian

    2008-01-01

    In this third of a series of four articles, the author deconstructs the primary national strategy's approach to written multiplication. The approach to multiplication, as set out on pages 12 to 15 of the primary national strategy's "Guidance paper" "Calculation" (DfES, 2007), is divided into six stages: (1) mental…

  1. Calculated Bulk Properties of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

    1978-01-01

    Self-consistent relativistic calculations of the electronic properties for seven actinides (Ac-Am) have been performed using the linear muffin-tin orbitals method within the atomic-sphere approximation. Exchange and correlation were included in the local spin-density scheme. The theory explains t...

  2. Unified approach to alpha decay calculations

    Indian Academy of Sciences (India)

    2014-05-02

    May 2, 2014 ... We describe the analytic -matrix (SM) method which gives a procedure for the calculation of decay energy and mean life in an integrated way by evaluating the resonance pole of the -matrix in the complex momentum or energy plane. We make an illustrative comparative study of WKB and -matrix ...

  3. CALCULATION OF THE PROCESS OF BURDEN HEATING

    Directory of Open Access Journals (Sweden)

    S. L. Rovin

    2009-01-01

    Full Text Available The original method of calculation of duration of burden heating till predetermined temperature is stated. The results of numerical modeling of nonstationary heating of fixed bed are given. Experimental check of the received results is carried out at full-scale plants.

  4. 5 CFR 1653.14 - Calculating entitlements.

    Science.gov (United States)

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Calculating entitlements. 1653.14 Section 1653.14 Administrative Personnel FEDERAL RETIREMENT THRIFT INVESTMENT BOARD COURT ORDERS AND LEGAL PROCESSES AFFECTING THRIFT SAVINGS PLAN ACCOUNTS Legal Process for the Enforcement of a Participant's Legal...

  5. 30 CFR 5.30 - Fee calculation.

    Science.gov (United States)

    2010-07-01

    ... MINING PRODUCTS FEES FOR TESTING, EVALUATION, AND APPROVAL OF MINING PRODUCTS § 5.30 Fee calculation. (a) MSHA bases fees under this subchapter on the direct and indirect costs of the services provided, except... product. (d) If the actual cost of processing the application is less than MSHA's maximum fee estimate...

  6. Calculating track thrust with track functions

    Science.gov (United States)

    Chang, Hsi-Ming; Procura, Massimiliano; Thaler, Jesse; Waalewijn, Wouter J.

    2013-08-01

    In e+e- event shapes studies at LEP, two different measurements were sometimes performed: a “calorimetric” measurement using both charged and neutral particles and a “track-based” measurement using just charged particles. Whereas calorimetric measurements are infrared and collinear safe, and therefore calculable in perturbative QCD, track-based measurements necessarily depend on nonperturbative hadronization effects. On the other hand, track-based measurements typically have smaller experimental uncertainties. In this paper, we present the first calculation of the event shape “track thrust” and compare to measurements performed at ALEPH and DELPHI. This calculation is made possible through the recently developed formalism of track functions, which are nonperturbative objects describing how energetic partons fragment into charged hadrons. By incorporating track functions into soft-collinear effective theory, we calculate the distribution for track thrust with next-to-leading logarithmic resummation. Due to a partial cancellation between nonperturbative parameters, the distributions for calorimeter thrust and track thrust are remarkably similar, a feature also seen in LEP data.

  7. Relativistic calculations of coalescing binary neutron stars

    Indian Academy of Sciences (India)

    We have designed and tested a new relativistic Lagrangian hydrodynamics code, which treats gravity in the conformally flat approximation to general relativity. We have tested the resulting code extensively, finding that it performs well for calculations of equilibrium single-star models, collapsing relativistic dust clouds, and ...

  8. Relativistic calculations of coalescing binary neutron stars

    Indian Academy of Sciences (India)

    Relativistic calculations of coalescing binary neutron stars. JOSHUA FABER, PHILIPPE GRANDCLÉMENT and FREDERIC RASIO. Department of Physics and Astronomy, Northwestern University, Evanston,. IL 60208-0834, USA. E-mail: rasio@mac.com. Abstract. We have designed and tested a new relativistic Lagrangian ...

  9. Fast calculation of best focus position

    NARCIS (Netherlands)

    Bezzubik, V.; Belashenkov, N.; Vdovin, G.V.

    2015-01-01

    New computational technique based on linear-scale differential analysis (LSDA) of digital image is proposed to find the best focus position in digital microscopy by means of defocus estimation in two near-focal positions only. The method is based on the calculation of local gradients of the image on

  10. Synthesis, characterization, ab initio calculations, thermal behaviour ...

    Indian Academy of Sciences (India)

    Administrator

    through titration of the ligands with the metal ions at constant ionic strength (0⋅1 M NaClO4) and at 25°C. According to the thermodynamic studies, as the steric character of the ligand increases, the complexation tendency to VO(IV) center decreases. Also, the ab initio calculations were carried out to determine the structural ...

  11. A Tabular Approach to Titration Calculations

    Science.gov (United States)

    Lim, Kieran F.

    2012-01-01

    Titrations are common laboratory exercises in high school and university chemistry courses, because they are easy, relatively inexpensive, and they illustrate a number of fundamental chemical principles. While students have little difficulty with calculations involving a single titration step, there is a significant leap in conceptual difficulty…

  12. Ammonia synthesis from first principles calculations

    DEFF Research Database (Denmark)

    Honkala, Johanna Karoliina; Hellman, Anders; Remediakis, Ioannis

    2005-01-01

    The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinet...

  13. Why Do Calculators Have Rubber Feet?

    Science.gov (United States)

    Heavers, Richard M.

    2007-01-01

    Our students like using the covers of their TI graphing calculators in an inquiry-based extension of a traditional exercise that challenges their preconceived ideas about friction. Biology major Fiona McGraw (Fig. 1) is obviously excited about the large coefficient of static friction ([mu][subscript s] = 1.3) for the four little rubber feet on her…

  14. Calculation of U-value for Concrete Element

    DEFF Research Database (Denmark)

    Rose, Jørgen

    1997-01-01

    This report is a U-value calculation of a typical concrete element used in industrial buildings.The calculations are performed using a 2-dimensional finite difference calculation programme.......This report is a U-value calculation of a typical concrete element used in industrial buildings.The calculations are performed using a 2-dimensional finite difference calculation programme....

  15. Procedures for Calculating Residential Dehumidification Loads

    Energy Technology Data Exchange (ETDEWEB)

    Winkler, Jon [National Renewable Energy Lab. (NREL), Golden, CO (United States); Booten, Chuck [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-06-01

    Residential building codes and voluntary labeling programs are continually increasing the energy efficiency requirements of residential buildings. Improving a building's thermal enclosure and installing energy-efficient appliances and lighting can result in significant reductions in sensible cooling loads leading to smaller air conditioners and shorter cooling seasons. However due to fresh air ventilation requirements and internal gains, latent cooling loads are not reduced by the same proportion. Thus, it's becoming more challenging for conventional cooling equipment to control indoor humidity at part-load cooling conditions and using conventional cooling equipment in a non-conventional building poses the potential risk of high indoor humidity. The objective of this project was to investigate the impact the chosen design condition has on the calculated part-load cooling moisture load, and compare calculated moisture loads and the required dehumidification capacity to whole-building simulations. Procedures for sizing whole-house supplemental dehumidification equipment have yet to be formalized; however minor modifications to current Air-Conditioner Contractors of America (ACCA) Manual J load calculation procedures are appropriate for calculating residential part-load cooling moisture loads. Though ASHRAE 1% DP design conditions are commonly used to determine the dehumidification requirements for commercial buildings, an appropriate DP design condition for residential buildings has not been investigated. Two methods for sizing supplemental dehumidification equipment were developed and tested. The first method closely followed Manual J cooling load calculations; whereas the second method made more conservative assumptions impacting both sensible and latent loads.

  16. Radionuclide release calculations for SAR-08

    Energy Technology Data Exchange (ETDEWEB)

    Thomson, Gavin; Miller, Alex; Smith, Graham; Jackson, Duncan (Enviros Consulting Ltd, Wolverhampton (United Kingdom))

    2008-04-15

    Following a review by the Swedish regulatory authorities of the post-closure safety assessment of the SFR 1 disposal facility for low and intermediate waste (L/ILW), SAFE, the SKB has prepared an updated assessment called SAR-08. This report describes the radionuclide release calculations that have been undertaken as part of SAR-08. The information, assumptions and data used in the calculations are reported and the results are presented. The calculations address issues raised in the regulatory review, but also take account of new information including revised inventory data. The scenarios considered include the main case of expected behaviour of the system, with variants; low probability releases, and so-called residual scenarios. Apart from these scenario uncertainties, data uncertainties have been examined using a probabilistic approach. Calculations have been made using the AMBER software. This allows all the component features of the assessment model to be included in one place. AMBER has been previously used to reproduce results the corresponding calculations in the SAFE assessment. It is also used in demonstration of the IAEA's near surface disposal assessment methodology ISAM and has been subject to very substantial verification tests and has been used in verifying other assessment codes. Results are presented as a function of time for the release of radionuclides from the near field, and then from the far field into the biosphere. Radiological impacts of the releases are reported elsewhere. Consideration is given to each radionuclide and to each component part of the repository. The releases from the entire repository are also presented. The peak releases rates are, for most scenarios, due to organic C-14. Other radionuclides which contribute to peak release rates include inorganic C-14, Ni-59 and Ni-63. (author)

  17. Coupled-cluster calculations of nucleonic matter

    Science.gov (United States)

    Hagen, G.; Papenbrock, T.; Ekström, A.; Wendt, K. A.; Baardsen, G.; Gandolfi, S.; Hjorth-Jensen, M.; Horowitz, C. J.

    2014-01-01

    Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Because nuclear matter exhibits a finely tuned saturation point, its EoS also constrains nuclear interactions. Purpose: This work presents coupled-cluster calculations of infinite nucleonic matter using modern interactions from chiral effective field theory (EFT). It assesses the role of correlations beyond particle-particle and hole-hole ladders, and the role of three-nucleon forces (3NFs) in nuclear matter calculations with chiral interactions. Methods: This work employs the optimized nucleon-nucleon (NN) potential NNLOopt at next-to-next-to leading order, and presents coupled-cluster computations of the EoS for symmetric nuclear matter and neutron matter. The coupled-cluster method employs up to selected triples clusters and the single-particle space consists of a momentum-space lattice. We compare our results with benchmark calculations and control finite-size effects and shell oscillations via twist-averaged boundary conditions. Results: We provide several benchmarks to validate the formalism and show that our results exhibit a good convergence toward the thermodynamic limit. Our calculations agree well with recent coupled-cluster results based on a partial wave expansion and particle-particle and hole-hole ladders. For neutron matter at low densities, and for simple potential models, our calculations agree with results from quantum Monte Carlo computations. While neutron matter with interactions from chiral EFT is perturbative, symmetric nuclear matter requires nonperturbative approaches. Correlations beyond the standard particle-particle ladder approximation yield non-negligible contributions. The saturation point of symmetric nuclear matter is sensitive to the employed 3NFs and the employed regularization scheme. 3NFs with nonlocal cutoffs exhibit a

  18. Black hole entropy calculations based on symmetries

    CERN Document Server

    Dreyer, O; Wísniewski, J A; Dreyer, Olaf; Ghosh, Amit; Wisniewski, Jacek

    2001-01-01

    Symmetry based approaches to the black hole entropy problem have a number of attractive features; in particular they are very general and do not depend on the details of the quantization method. However we point out that, of the two available approaches, one faces conceptual problems (also emphasized by others), while the second contains certain technical flaws. We correct these errors and, within the new, improved scheme, calculate the entropy of 3-dimensional black holes. We find that, while the new symmetry vector fields are well-defined on the ``stretched horizon,'' and lead to well-defined Hamiltonians satisfying the expected Lie algebra, they fail to admit a well-defined limit to the horizon. This suggests that, although the formal calculation can be carried out at the classical level, its real, conceptual origin probably lies in the quantum theory.

  19. On the Origins of Calculation Abilities

    Directory of Open Access Journals (Sweden)

    A. Ardila

    1993-01-01

    Full Text Available A historical review of calculation abilities is presented. Counting, starting with finger sequencing, has been observed in different ancient and contemporary cultures, whereas number representation and arithmetic abilities are found only during the last 5000–6000 years. The rationale for selecting a base of ten in most numerical systems and the clinical association between acalculia and finger agnosia are analyzed. Finger agnosia (as a restricted form of autotopagnosia, right–left discrimination disturbances, semantic aphasia, and acalculia are proposed to comprise a single neuropsychological syndrome associated with left angular gyrus damage. A classification of calculation disturbances resulting from brain damage is presented. It is emphasized that using historical/anthropological analysis, it becomes evident that acalculia, finger agnosia, and disorders in right–left discrimination (as in general, in the use of spatial concepts must constitute a single clinical syndrome, resulting from the disruption of some common brain activity and the impairment of common cognitive mechanisms.

  20. Labview virtual instruments for calcium buffer calculations.

    Science.gov (United States)

    Reitz, Frederick B; Pollack, Gerald H

    2003-01-01

    Labview VIs based upon the calculator programs of Fabiato and Fabiato (J. Physiol. Paris 75 (1979) 463) are presented. The VIs comprise the necessary computations for the accurate preparation of multiple-metal buffers, for the back-calculation of buffer composition given known free metal concentrations and stability constants used, for the determination of free concentrations from a given buffer composition, and for the determination of apparent stability constants from absolute constants. As implemented, the VIs can concurrently account for up to three divalent metals, two monovalent metals and four ligands thereof, and the modular design of the VIs facilitates further extension of their capacity. As Labview VIs are inherently graphical, these VIs may serve as useful templates for those wishing to adapt this software to other platforms.

  1. A priori calculations for the rotational stabilisation

    Directory of Open Access Journals (Sweden)

    Iwata Yoritaka

    2013-12-01

    Full Text Available The synthesis of chemical elements are mostly realised by low-energy heavy-ion reactions. Synthesis of exotic and heavy nuclei as well as that of superheavy nuclei is essential not only to find out the origin and the limit of the chemical elements but also to clarify the historical/chemical evolution of our universe. Despite the life time of exotic nuclei is not so long, those indispensable roles in chemical evolution has been pointed out. Here we are interested in examining the rotational stabilisation. In this paper a priori calculation (before microscopic density functional calculations is carried out for the rotational stabilisation effect in which the balance between the nuclear force, the Coulomb force and the centrifugal force is taken into account.

  2. A corrector for spacecraft calculated electron moments

    Directory of Open Access Journals (Sweden)

    J. Geach

    2005-03-01

    Full Text Available We present the application of a numerical method to correct electron moments calculated on-board spacecraft from the effects of potential broadening and energy range truncation. Assuming a shape for the natural distribution of the ambient plasma and employing the scalar approximation, the on-board moments can be represented as non-linear integral functions of the underlying distribution. We have implemented an algorithm which inverts this system successfully over a wide range of parameters for an assumed underlying drifting Maxwellian distribution. The outputs of the solver are the corrected electron plasma temperature Te, density Ne and velocity vector Ve. We also make an estimation of the temperature anisotropy A of the distribution. We present corrected moment data from Cluster's PEACE experiment for a range of plasma environments and make comparisons with electron and ion data from other Cluster instruments, as well as the equivalent ground-based calculations using full 3-D distribution PEACE telemetry.

  3. CALCULATION ALGORITHM TRUSS UNDER CRANE BEAMS

    Directory of Open Access Journals (Sweden)

    N. K. Akaev1

    2016-01-01

    Full Text Available Aim.The task of reducing the deflection and increase the rigidity of single-span beams are made. In the article the calculation algorithm for truss crane girders is determined.Methods. To identify the internal effort required for the selection of cross section elements the design uses the Green's function.Results. It was found that the simplest truss system reduces deflection and increases the strength of design. The upper crossbar is subjected not only to bending and shear and compression work due to tightening tension. Preliminary determination of the geometrical characteristics of the crane farms elements are offered to make a comparison with previous similar configuration of his farms, using a simple approximate calculation methods.Conclusion.The method of sequential movements (incrementally the two bridge cranes along the length of the upper crossbar truss beams is suggested. We give the corresponding formulas and conditions of safety.

  4. Fastlim: a fast LHC limit calculator

    CERN Document Server

    Papucci, Michele; Weiler, Andreas; Zeune, Lisa

    2014-01-01

    Fastlim is a tool to calculate conservative limits on extensions of the Standard Model from direct LHC searches without performing any Monte Carlo event generation. The program reconstructs the visible cross sections from pre-calculated efficiency tables and cross section tables for simplified event topologies. As a proof of concept of the approach, we have implemented searches relevant for supersymmetric models with R-parity conservation. Fastlim takes the spectrum and coupling information of a given model point and provides, for each signal region of the implemented analyses, the visible cross sections normalised to the corresponding upper limit, reported by the experiments, as well as the exclusion $p$-value. To demonstrate the utility of the program we study the sensitivity of the recent ATLAS missing energy searches to the parameter space of natural SUSY models. The program structure allows the straight-forward inclusion of external efficiency tables and can be generalised to R-parity violating scenarios...

  5. Calculation of coherent synchrotron radiation using mesh

    Directory of Open Access Journals (Sweden)

    T. Agoh

    2004-05-01

    Full Text Available We develop a new method to simulate coherent synchrotron radiation numerically. It is based on the mesh calculation of the electromagnetic field in the frequency domain. We make an approximation in the Maxwell equation which allows a mesh size much larger than the relevant wavelength so that the computing time is tolerable. Using the equation, we can perform a mesh calculation of coherent synchrotron radiation in transient states with shielding effects by the vacuum chamber. The simulation results obtained by this method are compared with analytic solutions. Though, for the comparison with theories, we adopt simplifications such as longitudinal Gaussian distribution, zero-width transverse distribution, horizontal uniform bend, and a vacuum chamber with rectangular cross section, the method is applicable to general cases.

  6. Comparative Study of Daylighting Calculation Methods

    Directory of Open Access Journals (Sweden)

    Mandala Ariani

    2018-01-01

    Full Text Available The aim of this study is to assess five daylighting calculation method commonly used in architectural study. The methods used include hand calculation methods (SNI/DPMB method and BRE Daylighting Protractors, scale models studied in an artificial sky simulator and computer programs using Dialux and Velux lighting software. The test room is conditioned by the uniform sky conditions, simple room geometry with variations of the room reflectance (black, grey, and white color. The analyses compared the result (including daylight factor, illumination, and coefficient of uniformity value and examines the similarity and contrast the result different. The color variations trial is used to analyses the internally reflection factor contribution to the result.

  7. Low-energy calculations for nuclear photodisintegration

    Directory of Open Access Journals (Sweden)

    Deflorian S.

    2016-01-01

    Full Text Available In the Standard Solar Model a central role in the nucleosynthesis is played by reactions of the kind XZ1A11+XZ2A22→YZ1+Z2A1+A2+γ${}_{{Z_1}}^{{A_1}}{X_1} + {}_{{Z_2}}^{{A_2}}{X_2} \\to {}_{{Z_1} + {Z_2}}^{{A_1} + {A_2}}Y + \\gamma $, which enter the proton-proton chains. These reactions can also be studied through the inverse photodisintegration reaction. One option is to use the Lorentz Integral Transform approach, which transforms the continuum problem into a bound state-like one. A way to check the reliability of such methods is a direct calculation, for example using the Kohn Variational Principle to obtain the scattering wave function and then directly calculate the response function of the reaction.

  8. Integral dependent spin couplings in CI calculations

    Science.gov (United States)

    Iberle, K.; Davidson, E. R.

    1982-01-01

    Although the number of ways to combine Slater determinants to form spin eigenfunctions increases rapidly with the number of open shells, most of these spin couplings will make only a small contribution to a given state, provided the spin coupling is chosen judiciously. The technique of limiting calculations to the interacting subspace pioneered by Bunge (1970) was employed by Munch and Davidson (1975) to the vanadium atom. The use of an interacting space looses its advantage in more complex cases. However, the problem can always be reduced to only one interacting spin coupling by making the coefficients integral dependent. The present investigation is concerned with the performance of integral dependent interacting couplings, taking into account the results of three test calculations.

  9. A Methodology for Calculating Radiation Signatures

    Energy Technology Data Exchange (ETDEWEB)

    Klasky, Marc Louis [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Wilcox, Trevor [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bathke, Charles G. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); James, Michael R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-05-01

    A rigorous formalism is presented for calculating radiation signatures from both Special Nuclear Material (SNM) as well as radiological sources. The use of MCNP6 in conjunction with CINDER/ORIGEN is described to allow for the determination of both neutron and photon leakages from objects of interest. In addition, a description of the use of MCNP6 to properly model the background neutron and photon sources is also presented. Examinations of the physics issues encountered in the modeling are investigated so as to allow for guidance in the user discerning the relevant physics to incorporate into general radiation signature calculations. Furthermore, examples are provided to assist in delineating the pertinent physics that must be accounted for. Finally, examples of detector modeling utilizing MCNP are provided along with a discussion on the generation of Receiver Operating Curves, which are the suggested means by which to determine detectability radiation signatures emanating from objects.

  10. Reading and Calculating Billing Through Mobile Devices

    Directory of Open Access Journals (Sweden)

    Pilar Alexandra Moreno

    2013-06-01

    Full Text Available This article broadly describes the analysis, design and development of the system utilitarian, called “Reading and billing calculation site through mobile devices.” The application is oriented Public Services Companies, first water services, to perform part of the billing process “in place” through phones or any mobile devices compatible with Android. Will enable you to take readings of service consumption, recording new gauging, online update and control the information for users and turnover. This technology is considered as such one site billing method as through Internet is connected with the database of the company, sending and receiving date information, which makes the calculation of the billing for the reading period, bringing benefits to the client and the service generating company.

  11. Improving the calculation of interdiffusion coefficients

    Science.gov (United States)

    Kapoor, Rakesh R.; Eagar, Thomas W.

    1990-12-01

    Least-squares spline interpolation techniques are reviewed and presented as a mathematical tool for noise reduction and interpolation of diffusion profiles. Numerically simulated diffusion profiles were interpolated using a sixth-order spline. The spline fit data were successfully used in conjunction with the Boltzmann-Matano treatment to compute the interdiffusion coefficient, demonstrating the usefulness of splines as a numerical tool for such calculations. Simulations conducted on noisy data indicate that the technique can extract the correct diffusivity data given compositional data that contain only three digits of information and are contaminated with a noise level of 0.001. Splines offer a reproducible and reliable alternative to graphical evaluation of the slope of a diffusion profile, which is used in the Boltzmann-Matano treatment. Hence, use of splines reduces the numerical errors associated with calculation of interdiffusion coefficients from raw diffusion profile data.

  12. Tearing mode stability calculations with pressure flattening

    CERN Document Server

    Ham, C J; Cowley, S C; Hastie, R J; Hender, T C; Liu, Y Q

    2013-01-01

    Calculations of tearing mode stability in tokamaks split conveniently into an external region, where marginally stable ideal MHD is applicable, and a resonant layer around the rational surface where sophisticated kinetic physics is needed. These two regions are coupled by the stability parameter. Pressure and current perturbations localized around the rational surface alter the stability of tearing modes. Equations governing the changes in the external solution and - are derived for arbitrary perturbations in axisymmetric toroidal geometry. The relationship of - with and without pressure flattening is obtained analytically for four pressure flattening functions. Resistive MHD codes do not contain the appropriate layer physics and therefore cannot predict stability directly. They can, however, be used to calculate -. Existing methods (Ham et al. 2012 Plasma Phys. Control. Fusion 54 025009) for extracting - from resistive codes are unsatisfactory when there is a finite pressure gradient at the rational surface ...

  13. Through-Flow Calculations in Axial Turbomachinery

    Science.gov (United States)

    1976-10-01

    Glassman , Lewis Research Center, NASA SP-290, 1973. 3. Dzung, L.S.: Schaufelgitter mit dicker Hinterkante, Technical Note BBC, (unpublished) 4...of peak efficiency was taken from - Warner L.S. : ASME Paper 61-WA-37 - Glassman A.J. : NASA TN-D-6702 The method for computing incidence losses is...devise more intelligent ý , flow models whicn will enable us to do semi-empirical simpler calculations. One of the things that I have in mind and has not

  14. Continuum RPA calculation of escape widths

    Energy Technology Data Exchange (ETDEWEB)

    Vertse, T. (Inst. of Nuclear Research, Hungarian Academy of Sciences, Debrecen (Hungary)); Curutchet, P.; Liotta, R.J. (Manne Siegbahn Inst. of Physics, Stockholm (Sweden)); Bang, J. (Niels Bohr Inst., Copenhagen (Denmark)); Giai, N. van (Inst. de Physique Nucleaire, 91 - Orsay (France))

    1991-07-25

    Particle-hole partial decay widths are calculated within the continuum RPA exactly, i.e. without any further approximation, in a square well plus Coulomb potential and using a separable residual interaction. The results are compared with the ones obtained by making pole expansions of the single-particle Green functions (Berggren and Mittag-Leffler). It is found that the Berggren and Mittag-Leffler expansions give results in good agreement with the 'exact' ones. (orig.).

  15. Temperature Calculations in the Coastal Modeling System

    Science.gov (United States)

    2017-04-01

    System by Honghai Li and Mitchell E. Brown PURPOSE: This Coastal and Hydraulics Engineering Technical Note (CHETN) describes procedures to calculate...strong tidal signals and sufficient wind energy to provide the vertical mixing. Also, the assumption of sufficient energy to mix over the water...of the Corrotoman River is predominated by tidal process with occasional passages of meteorological events. Tide and wind provide sufficient energy

  16. Toward a nitrogen footprint calculator for Tanzania

    Science.gov (United States)

    Hutton, Mary Olivia; Leach, Allison M.; Leip, Adrian; Galloway, James N.; Bekunda, Mateete; Sullivan, Clare; Lesschen, Jan Peter

    2017-03-01

    We present the first nitrogen footprint model for a developing country: Tanzania. Nitrogen (N) is a crucial element for agriculture and human nutrition, but in excess it can cause serious environmental damage. The Sub-Saharan African nation of Tanzania faces a two-sided nitrogen problem: while there is not enough soil nitrogen to produce adequate food, excess nitrogen that escapes into the environment causes a cascade of ecological and human health problems. To identify, quantify, and contribute to solving these problems, this paper presents a nitrogen footprint tool for Tanzania. This nitrogen footprint tool is a concept originally designed for the United States of America (USA) and other developed countries. It uses personal resource consumption data to calculate a per-capita nitrogen footprint. The Tanzania N footprint tool is a version adapted to reflect the low-input, integrated agricultural system of Tanzania. This is reflected by calculating two sets of virtual N factors to describe N losses during food production: one for fertilized farms and one for unfertilized farms. Soil mining factors are also calculated for the first time to address the amount of N removed from the soil to produce food. The average per-capita nitrogen footprint of Tanzania is 10 kg N yr-1. 88% of this footprint is due to food consumption and production, while only 12% of the footprint is due to energy use. Although 91% of farms in Tanzania are unfertilized, the large contribution of fertilized farms to N losses causes unfertilized farms to make up just 83% of the food production N footprint. In a developing country like Tanzania, the main audiences for the N footprint tool are community leaders, planners, and developers who can impact decision-making and use the calculator to plan positive changes for nitrogen sustainability in the developing world.

  17. On the Origins of Calculation Abilities

    OpenAIRE

    Ardila, A.

    1993-01-01

    A historical review of calculation abilities is presented. Counting, starting with finger sequencing, has been observed in different ancient and contemporary cultures, whereas number representation and arithmetic abilities are found only during the last 5000–6000 years. The rationale for selecting a base of ten in most numerical systems and the clinical association between acalculia and finger agnosia are analyzed. Finger agnosia (as a restricted form of autotopagnosia), right–left discrimina...

  18. Thermal Load Calculations of Multilayered Walls

    OpenAIRE

    Bashir M. Suleiman

    2012-01-01

    Thermal load calculations have been performed for multi-layered walls that are composed of three different parts; a common (sand and cement) plaster, and two types of locally produced soft and hard bricks. The masonry construction of these layered walls was based on concrete-backed stone masonry made of limestone bricks joined by mortar. These multilayered walls are forming the outer walls of the building envelope of a typical Libyan house. Based on the periodic seasonal ...

  19. Flow calculation in a bulb turbine

    Energy Technology Data Exchange (ETDEWEB)

    Goede, E.; Pestalozzi, J.

    1987-02-01

    In recent years remarkable progress has been made in the field of computational fluid dynamics. Sometimes the impression may arise when reading the relevant literature that most of the problems in this field have already been solved. Upon studying the matter more deeply, however, it is apparent that some questions still remain unanswered. The use of the quasi-3D (Q3D) computational method for calculating the flow in a fuel hydraulic turbine is described.

  20. Calculation methods of the nuclear characteristics

    OpenAIRE

    Dubovichenko, S. B.

    2010-01-01

    In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only central, but also tensor component, are presented. Are given the descriptions of the mathematical numerical calculation methods and computer programs in the algorithmic language "BASIC" for "Turbo Basic" of firm "Borland" for the computers of the type IBM PC AT...

  1. Calculation Of Residual Volume By Spirometric Data

    Directory of Open Access Journals (Sweden)

    R. Hashemi

    2005-05-01

    Full Text Available Background: The current practice to measure RV is either by BPG or helium dilution methods which may not be available in all clinics due to their cost. Methods: This paper outlines a method for both direct and indirect calculation of RV via PFT with acceptable sensitivity (81 %, 60% , specificity (71 %, 94% and validity (76%, 78% for obstructive and restrictive lung disease respectively at a much lower cost.

  2. Calculation of Weighted Geometric Dilution of Precision

    Directory of Open Access Journals (Sweden)

    Chien-Sheng Chen

    2013-01-01

    Full Text Available To achieve high accuracy in wireless positioning systems, both accurate measurements and good geometric relationship between the mobile device and the measurement units are required. Geometric dilution of precision (GDOP is widely used as a criterion for selecting measurement units, since it represents the geometric effect on the relationship between measurement error and positioning determination error. In the calculation of GDOP value, the maximum volume method does not necessarily guarantee the selection of the optimal four measurement units with minimum GDOP. The conventional matrix inversion method for GDOP calculation demands a large amount of operation and causes high power consumption. To select the subset of the most appropriate location measurement units which give the minimum positioning error, we need to consider not only the GDOP effect but also the error statistics property. In this paper, we employ the weighted GDOP (WGDOP, instead of GDOP, to select measurement units so as to improve the accuracy of location. The handheld global positioning system (GPS devices and mobile phones with GPS chips can merely provide limited calculation ability and power capacity. Therefore, it is very imperative to obtain WGDOP accurately and efficiently. This paper proposed two formations of WGDOP with less computation when four measurements are available for location purposes. The proposed formulae can reduce the computational complexity required for computing the matrix inversion. The simpler WGDOP formulae for both the 2D and the 3D location estimation, without inverting a matrix, can be applied not only to GPS but also to wireless sensor networks (WSN and cellular communication systems. Furthermore, the proposed formulae are able to provide precise solution of WGDOP calculation without incurring any approximation error.

  3. 40 CFR 91.1307 - Credit calculation.

    Science.gov (United States)

    2010-07-01

    ...) are to be calculated according to the following equation and rounded, in accordance with ASTM E29-93a, to the nearest gram. ASTM E29-93a has been incorporated by reference. See § 91.6. Consistent units... family in grams per kilowatt hour. CL = compliance level of the in-use testing in g/kW-hr. μuse = mean...

  4. Theoretical Calculations of Atomic Data for Spectroscopy

    Science.gov (United States)

    Bautista, Manuel A.

    2000-01-01

    Several different approximations and techniques have been developed for the calculation of atomic structure, ionization, and excitation of atoms and ions. These techniques have been used to compute large amounts of spectroscopic data of various levels of accuracy. This paper presents a review of these theoretical methods to help non-experts in atomic physics to better understand the qualities and limitations of various data sources and assess how reliable are spectral models based on those data.

  5. Bias in Dynamic Monte Carlo Alpha Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sweezy, Jeremy Ed [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Nolen, Steven Douglas [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Adams, Terry R. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Trahan, Travis John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-02-06

    A 1/N bias in the estimate of the neutron time-constant (commonly denoted as α) has been seen in dynamic neutronic calculations performed with MCATK. In this paper we show that the bias is most likely caused by taking the logarithm of a stochastic quantity. We also investigate the known bias due to the particle population control method used in MCATK. We conclude that this bias due to the particle population control method is negligible compared to other sources of bias.

  6. Characteristic features of calculations of hydrogen generators

    Science.gov (United States)

    Troshen'kin, V. B.

    2010-03-01

    Among the methods of hydrogen generation that are economically sound for autonomous customers is the silikol method. The technique of calculation of the cylinder gas generator circuit is given. The restrictions imposed on the flow velocity in a three-phase reacting system are considered. It is established that the reaction rate in the circuit as a dissipative structure is in direct correlation with the change in the Gibbs energy.

  7. Calculation of reactor antineutrino spectra in TEXONO

    CERN Document Server

    Chen Dong Liang; Mao Ze Pu; Wong, T H

    2002-01-01

    In the low energy reactor antineutrino physics experiments, either for the researches of antineutrino oscillation and antineutrino reactions, or for the measurement of abnormal magnetic moment of antineutrino, the flux and the spectra of reactor antineutrino must be described accurately. The method of calculation of reactor antineutrino spectra was discussed in detail. Furthermore, based on the actual circumstances of NP2 reactors and the arrangement of detectors, the flux and the spectra of reactor antineutrino in TEXONO were worked out

  8. Activation Product Inverse Calculations with NDI

    Energy Technology Data Exchange (ETDEWEB)

    Gray, Mark Girard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-09-27

    NDI based forward calculations of activation product concentrations can be systematically used to infer structural element concentrations from measured activation product concentrations with an iterative algorithm. The algorithm converges exactly for the basic production-depletion chain with explicit activation product production and approximately, in the least-squares sense, for the full production-depletion chain with explicit activation product production and nosub production-depletion chain. The algorithm is suitable for automation.

  9. TINTE. Nuclear calculation theory description report

    Energy Technology Data Exchange (ETDEWEB)

    Gerwin, H.; Scherer, W.; Lauer, A. [Forschungszentrum Juelich GmbH (DE). Institut fuer Energieforschung (IEF), Sicherheitsforschung und Reaktortechnik (IEF-6); Clifford, I. [Pebble Bed Modular Reactor (Pty) Ltd. (South Africa)

    2010-01-15

    The Time Dependent Neutronics and Temperatures (TINTE) code system deals with the nuclear and the thermal transient behaviour of the primary circuit of the High-temperature Gas-cooled Reactor (HTGR), taking into consideration the mutual feedback effects in twodimensional axisymmetric geometry. This document contains a complete description of the theoretical basis of the TINTE nuclear calculation, including the equations solved, solution methods and the nuclear data used in the solution. (orig.)

  10. In situ magnetotail magnetic flux calculation

    Directory of Open Access Journals (Sweden)

    M. A. Shukhtina

    2015-06-01

    Full Text Available We explore two new modifications of the magnetotail magnetic flux (F calculation algorithm based on the Petrinec and Russell (1996 (PR96 approach of the tail radius determination. Unlike in the PR96 model, the tail radius value is calculated at each time step based on simultaneous magnetotail and solar wind observations. Our former algorithm, described in Shukhtina et al. (2009, required that the "tail approximation" requirement were fulfilled, i.e., it could be applied only tailward x ∼ −15 RE. The new modifications take into account the approximate uniformity of the magnetic field of external sources in the near and middle tail. Tests, based on magnetohydrodynamics (MHD simulations, show that this approach may be applied at smaller distances, up to x ∼ −3 RE. The tests also show that the algorithm fails during long periods of strong positive interplanetary magnetic field (IMF Bz. A new empirical formula has also been obtained for the tail radius at the terminator (at x = 0 which improves the calculations.

  11. Accurate Calculation of Electric Fields Inside Enzymes.

    Science.gov (United States)

    Wang, X; He, X; Zhang, J Z H

    2016-01-01

    The specific electric field generated by a protease at its active site is considered as an important source of the catalytic power. Accurate calculation of electric field at the active site of an enzyme has both fundamental and practical importance. Measuring site-specific changes of electric field at internal sites of proteins due to, eg, mutation, has been realized by using molecular probes with CO or CN groups in the context of vibrational Stark effect. However, theoretical prediction of change in electric field inside a protein based on a conventional force field, such as AMBER or OPLS, is often inadequate. For such calculation, quantum chemical approach or quantum-based polarizable or polarized force field is highly preferable. Compared with the result from conventional force field, significant improvement is found in predicting experimentally measured mutation-induced electric field change using quantum-based methods, indicating that quantum effect such as polarization plays an important role in accurate description of electric field inside proteins. In comparison, the best theoretical prediction comes from fully quantum mechanical calculation in which both polarization and inter-residue charge transfer effects are included for accurate prediction of electrostatics in proteins. © 2016 Elsevier Inc. All rights reserved.

  12. Excited state electron affinity calculations for aluminum

    Science.gov (United States)

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  13. Agriculture-related radiation dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Furr, J.M.; Mayberry, J.J.; Waite, D.A.

    1987-10-01

    Estimates of radiation dose to the public must be made at each stage in the identification and qualification process leading to siting a high-level nuclear waste repository. Specifically considering the ingestion pathway, this paper examines questions of reliability and adequacy of dose calculations in relation to five stages of data availability (geologic province, region, area, location, and mass balance) and three methods of calculation (population, population/food production, and food production driven). Calculations were done using the model PABLM with data for the Permian and Palo Duro Basins and the Deaf Smith County area. Extra effort expended in gathering agricultural data at succeeding environmental characterization levels does not appear justified, since dose estimates do not differ greatly; that effort would be better spent determining usage of food types that contribute most to the total dose; and that consumption rate and the air dispersion factor are critical to assessment of radiation dose via the ingestion pathway. 17 refs., 9 figs., 32 tabs.

  14. Sample size calculations for skewed distributions.

    Science.gov (United States)

    Cundill, Bonnie; Alexander, Neal D E

    2015-04-02

    Sample size calculations should correspond to the intended method of analysis. Nevertheless, for non-normal distributions, they are often done on the basis of normal approximations, even when the data are to be analysed using generalized linear models (GLMs). For the case of comparison of two means, we use GLM theory to derive sample size formulae, with particular cases being the negative binomial, Poisson, binomial, and gamma families. By simulation we estimate the performance of normal approximations, which, via the identity link, are special cases of our approach, and for common link functions such as the log. The negative binomial and gamma scenarios are motivated by examples in hookworm vaccine trials and insecticide-treated materials, respectively. Calculations on the link function (log) scale work well for the negative binomial and gamma scenarios examined and are often superior to the normal approximations. However, they have little advantage for the Poisson and binomial distributions. The proposed method is suitable for sample size calculations for comparisons of means of highly skewed outcome variables.

  15. TEA: A CODE CALCULATING THERMOCHEMICAL EQUILIBRIUM ABUNDANCES

    Energy Technology Data Exchange (ETDEWEB)

    Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver, E-mail: jasmina@physics.ucf.edu [Planetary Sciences Group, Department of Physics, University of Central Florida, Orlando, FL 32816-2385 (United States)

    2016-07-01

    We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature–pressure pairs. We tested the code against the method of Burrows and Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows and Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

  16. SEECAL: Program to calculate age-dependent

    Energy Technology Data Exchange (ETDEWEB)

    Cristy, M.; Eckerman, K.F.

    1993-12-01

    This report describes the computer program SEECAL, which calculates specific effective energies (SEE) to specified target regions for ages newborn, 1 y, 5 y, 10 y, 15 y, a 70-kg adult male, and a 58-kg adult female. The dosimetric methodology is that of the International Commission on Radiological Protection (ICRP) and is generally consistent with the schema of the Medical Internal Radiation Dose committee of the US Society of Nuclear Medicine. Computation of SEEs is necessary in the computation of equivalent dose rate in a target region, for occupational or public exposure to radionuclides taken into the body. Program SEECAL replaces the program SEE that was previously used by the Dosimetry Research Group at Oak Ridge National Laboratory. The program SEE was used in the dosimetric calculations for occupational exposures for ICRP Publication 30 and is limited to adults. SEECAL was used to generate age-dependent SEEs for ICRP Publication 56, Part 1. SEECAL is also incorporated into DCAL, a radiation dose and risk calculational system being developed for the Environmental Protection Agency. Electronic copies of the program and data files and this report are available from the Radiation Shielding Information Center at Oak Ridge National Laboratory.

  17. Cost Calculation Model for Logistics Service Providers

    Directory of Open Access Journals (Sweden)

    Zoltán Bokor

    2012-11-01

    Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly

  18. Neural correlates of arithmetic calculation strategies.

    Science.gov (United States)

    Rosenberg-Lee, Miriam; Lovett, Marsha C; Anderson, John R

    2009-09-01

    Recent research into math cognition has identified areas of the brain that are involved in number processing (Dehaene, Piazza, Pinel, & Cohen, 2003) and complex problem solving (Anderson, 2007). Much of this research assumes that participants use a single strategy; yet, behavioral research finds that people use a variety of strategies (LeFevre et al., 1996; Siegler, 1987; Siegler & Lemaire, 1997). In the present study, we examined cortical activation as a function of two different calculation strategies for mentally solving multidigit multiplication problems. The school strategy, equivalent to long multiplication, involves working from right to left. The expert strategy, used by "lightning" mental calculators (Staszewski, 1988), proceeds from left to right. The two strategies require essentially the same calculations, but have different working memory demands (the school strategy incurs greater demands). The school strategy produced significantly greater early activity in areas involved in attentional aspects of number processing (posterior superior parietal lobule, PSPL) and mental representation (posterior parietal cortex, PPC), but not in a numerical magnitude area (horizontal intraparietal sulcus, HIPS) or a semantic memory retrieval area (lateral inferior prefrontal cortex, LIPFC). An ACT-R model of the task successfully predicted BOLD responses in PPC and LIPFC, as well as in PSPL and HIPS.

  19. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs, the strangeness and charmness, the meson mass

  20. Numerical precision calculations for LHC physics

    Energy Technology Data Exchange (ETDEWEB)

    Reuschle, Christian Andreas

    2013-02-05

    In this thesis I present aspects of QCD calculations, which are related to the fully numerical evaluation of next-to-leading order (NLO) QCD amplitudes, especially of the one-loop contributions, and the efficient computation of associated collider observables. Two interrelated topics have thereby been of concern to the thesis at hand, which give rise to two major parts. One large part is focused on the general group-theoretical behavior of one-loop QCD amplitudes, with respect to the underlying SU(N{sub c}) theory, in order to correctly and efficiently handle the color degrees of freedom in QCD one-loop amplitudes. To this end a new method is introduced that can be used in order to express color-ordered partial one-loop amplitudes with multiple quark-antiquark pairs as shuffle sums over cyclically ordered primitive one-loop amplitudes. The other large part is focused on the local subtraction of divergences off the one-loop integrands of primitive one-loop amplitudes. A method for local UV renormalization has thereby been developed, which uses local UV counterterms and efficient recursive routines. Together with suitable virtual soft and collinear subtraction terms, the subtraction method is extended to the virtual contributions in the calculations of NLO observables, which enables the fully numerical evaluation of the one-loop integrals in the virtual contributions. The method has been successfully applied to the calculation of jet rates in electron-positron annihilation to NLO accuracy in the large-N{sub c} limit.

  1. Rooftop Unit Comparison Calculator User Manual

    Energy Technology Data Exchange (ETDEWEB)

    Miller, James D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-04-30

    This document serves as a user manual for the Packaged rooftop air conditioners and heat pump units comparison calculator (RTUCC) and is an aggregation of the calculator’s website documentation. Content ranges from new-user guide material like the “Quick Start” to the more technical/algorithmic descriptions of the “Methods Pages.” There is also a section listing all the context-help topics that support the features on the “Controls” page. The appendix has a discussion of the EnergyPlus runs that supported the development of the building-response models.

  2. Calculating the cost of a healthcare project.

    Science.gov (United States)

    Stichler, Jaynelle F

    2008-02-01

    Nearly $200 billion of healthcare construction is expected by the year 2015, and nurse leaders must expand their knowledge and capabilities in healthcare design. This bimonthly department prepares nurse leaders to use the evidence-based design process to ensure that new, expanded, and renovated hospitals facilitate optimal patient outcomes, enhance the work environment for healthcare providers, and improve organizational performance. In this article, the author introduces important project budget terms and a method of calculating an estimation of probable cost for a building project.

  3. Calculations in bridge aeroelasticity via CFD

    Energy Technology Data Exchange (ETDEWEB)

    Brar, P.S.; Raul, R.; Scanlan, R.H. [Johns Hopkins Univ., Baltimore, MD (United States)

    1996-12-31

    The central focus of the present study is the numerical calculation of flutter derivatives. These aeroelastic coefficients play an important role in determining the stability or instability of long, flexible structures under ambient wind loading. A class of Civil Engineering structures most susceptible to such an instability are long-span bridges of the cable-stayed or suspended-span variety. The disastrous collapse of the Tacoma Narrows suspension bridge in the recent past, due to a flutter instability, has been a big impetus in motivating studies in flutter of bridge decks.

  4. Exact and approximate calculation of giant resonances

    Energy Technology Data Exchange (ETDEWEB)

    Vertse, T. [Magyar Tudomanyos Akademia, Debrecen (Hungary). Atommag Kutato Intezete; Liotta, R.J. [Royal Inst. of Tech., Stockholm (Sweden); Maglione, E. [Padua Univ. (Italy). Ist. di Fisica

    1995-02-13

    Energies, sum rules and partial decay widths of giant resonances in {sup 208}Pb are calculated solving exactly the continuum RPA equations corresponding to a central Woods-Saxon potential. For comparison an approximate treatment of those quantities in terms of pole expansions of the Green function (Berggren and Mittag-Leffler) is also performed. It is found that the approximated results agree well with the exact ones. Comparison with experimental data is made and a search for physically meaningful resonances is carried out. ((orig.))

  5. Calculation of persistent currents in superconducting magnets

    Directory of Open Access Journals (Sweden)

    C. Völlinger

    2000-12-01

    Full Text Available This paper describes a semianalytical hysteresis model for hard superconductors. The model is based on the critical state model considering the dependency of the critical current density on the varying local field in the superconducting filaments. By combining this hysteresis model with numerical field computation methods, it is possible to calculate the persistent current multipole errors in the magnet taking local saturation effects in the magnetic iron parts into consideration. As an application of the method, the use of soft magnetic iron sheets (coil protection sheets mounted between the coils and the collars for partial compensation of the multipole errors during the ramping of the magnets is investigated.

  6. Electrical Conductivity Calculations from the Purgatorio Code

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, S B; Isaacs, W A; Sterne, P A; Wilson, B G; Sonnad, V; Young, D A

    2006-01-09

    The Purgatorio code [Wilson et al., JQSRT 99, 658-679 (2006)] is a new implementation of the Inferno model describing a spherically symmetric average atom embedded in a uniform plasma. Bound and continuum electrons are treated using a fully relativistic quantum mechanical description, giving the electron-thermal contribution to the equation of state (EOS). The free-electron density of states can also be used to calculate scattering cross sections for electron transport. Using the extended Ziman formulation, electrical conductivities are then obtained by convolving these transport cross sections with externally-imposed ion-ion structure factors.

  7. ICBM vulnerability: Calculations, predictions, and error bars

    Science.gov (United States)

    Hobson, Art

    1988-09-01

    The theory of intercontinental ballistic missile (ICBM) silo vulnerability is reviewed, and the present and probable future (mid-1990s) vulnerability of US silos is analyzed. The analysis emphasizes methodology, sources of information, and uncertainties. US ICBMs might still be survivable today but they will certainly be vulnerable to ICBM attack, and perhaps even to submarine-launched ballistic missile attack, by the mid-1990s. These calculations are presented not only for their immediate importance but also to introduce other physicists to some of the quantitative methods that can be used to analyze international security topics.

  8. Drift Mode Calculations in Nonaxisymmetric Geometry

    Energy Technology Data Exchange (ETDEWEB)

    G. Rewoldt; L.-P. Ku; W.A. Cooper; W.M. Tang

    1999-07-01

    A fully kinetic assessment of the stability properties of toroidal drift modes has been obtained for nonaxisymmetric (stellarator) geometry, in the electrostatic limit. This calculation is a comprehensive solution of the linearized gyrokinetic equation, using the lowest-order ''ballooning representation'' for high toroidal mode number instabilities, with a model collision operator. Results for toroidal drift waves destabilized by temperature gradients and/or trapped particle dynamics are presented, using three-dimensional magnetohydrodynamic equilibria generated as part of a design effort for a quasiaxisymmetric stellarator. Comparisons of these results with those obtained for typical tokamak cases indicate that the basic trends are similar.

  9. Calculations in fundamental physics mechanics and heat

    CERN Document Server

    Heddle, T

    2013-01-01

    Calculations in Fundamental Physics, Volume I: Mechanics and Heat focuses on the mechanisms of heat. The manuscript first discusses motion, including parabolic, angular, and rectilinear motions, relative velocity, acceleration of gravity, and non-uniform acceleration. The book then discusses combinations of forces, such as polygons and resolution, friction, center of gravity, shearing force, and bending moment. The text looks at force and acceleration, energy and power, and machines. Considerations include momentum, horizontal or vertical motion, work and energy, pulley systems, gears and chai

  10. Speed mathematics secrets skills for quick calculation

    CERN Document Server

    Handley, Bill

    2011-01-01

    Using this book will improve your understanding of math and haveyou performing like a genius!People who excel at mathematics use better strategies than the restof us; they are not necessarily more intelligent.Speed Mathematics teaches simple methods that will enable you tomake lightning calculations in your head-including multiplication,division, addition, and subtraction, as well as working withfractions, squaring numbers, and extracting square and cube roots.Here's just one example of this revolutionary approach to basicmathematics:96 x 97 =Subtract each number from 100.96 x 97 =4 3Subtract

  11. PyTransport: Calculate inflationary correlation functions

    Science.gov (United States)

    Mulryne, David J.; Ronayne, John W.

    2017-10-01

    PyTransport calculates the 2-point and 3-point function of inflationary perturbations produced during multi-field inflation. The core of PyTransport is C++ code which is automatically edited and compiled into a Python module once an inflationary potential is specified. This module can then be called to solve the background inflationary cosmology as well as the evolution of correlations of inflationary perturbations. PyTransport includes two additional modules written in Python, one to perform the editing and compilation, and one containing a suite of functions for common tasks such as looping over the core module to construct spectra and bispectra.

  12. Enthalpy Calculation for Pressurized Oxy- coal Combustion

    OpenAIRE

    Weihong Wu; Jingli Huang

    2012-01-01

    Oxy-fuel combustion is recognizing one of the most promising available technologies that zero emission accomplishment may be in the offing. With coal burned under the pressure of 6MPa and oxygen-enriched conditions, the high temperature and high pressure gaseous combustion product is composed of 95% CO2 and water-vapor, with the rest of O2, N2 and so on. However, once lauded as classic approach of resolving fuel gas enthalpy calculation pertaining to ideal gas at atmospheric pressure was rest...

  13. Representation and calculation of economic uncertainties

    DEFF Research Database (Denmark)

    Schjær-Jacobsen, Hans

    2002-01-01

    the economic uncertainties involved, different procedures have been suggested. This paper discusses the representation of economic uncertainties by intervals,fuzzy numbers and probabilities, including double, triple and quadruple estimates and the problems of applying the four basic arithmetical operations...... additional uncertainties not present in the original economic problem. The paper will finally discuss the applicability and limitations of a few computational procedures based on available computer programs used for practical economic calculations with uncertain values. (C) 2002 Elsevier Science B.V. All...

  14. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern...... electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...

  15. Calculate the moisture content of steam

    Energy Technology Data Exchange (ETDEWEB)

    Ganapathy, V. (ABCO Industries, Inc., Abilene, TX (United States))

    1993-08-01

    Water droplets in steam can create serious problems. For example, if the steam is being used to drive turbines, droplets can damage the turbine blades. It is important, therefore, for an engineer to know if steam contains moisture, especially if the steam is generated in low-pressure boilers (under 500 psia). Unlike larger boilers, these units don't have internal separation devices such as cyclones. Calculating the steam's moisture content, or quality, can be complicated procedure. Now, a simple chart can be used to get the data from one temperature reading. The paper explains the procedure.

  16. Motor Torque Calculations For Electric Vehicle

    Directory of Open Access Journals (Sweden)

    Saurabh Chauhan

    2015-08-01

    Full Text Available Abstract It is estimated that 25 of the total cars across the world will run on electricity by 2025. An important component that is an integral part of all electric vehicles is the motor. The amount of torque that the driving motor delivers is what plays a decisive role in determining the speed acceleration and performance of an electric vehicle. The following work aims at simplifying the calculations required to decide the capacity of the motor that should be used to drive a vehicle of particular specifications.

  17. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  18. Calcul mathématique avec Sage

    OpenAIRE

    Casamayou, Alexandre; Cohen, Nathann; Connan, Guillaume; Dumont, Thierry; Fousse, Laurent; Maltey, Francois; Meulien, Matthias; Mezzarobba, Marc; Pernet, Clément; Thiéry, Nicolas M.; Zimmermann, Paul

    2013-01-01

    electronic version available under Creative Commons license; Sage est un logiciel libre de calcul mathématique s'appuyant sur le langage de programmation Python. Ses auteurs, une communauté internationale de centaines d'enseignants et de chercheurs, se sont donné pour mission de fournir une alternative viable aux logiciels Magma, Maple, Mathematica et Matlab. Sage fait appel pour cela à de multiples logiciels libres existants, comme GAP, Maxima, PARI et diverses bibliothèques scientifiques po...

  19. Using reciprocity in Boundary Element Calculations

    DEFF Research Database (Denmark)

    Juhl, Peter Møller; Cutanda Henriquez, Vicente

    2010-01-01

    as the reciprocal radiation problem. The present paper concerns the situation of having a point source (which is reciprocal to a point receiver) at or near a discretized boundary element surface. The accuracy of the original and the reciprocal problem is compared in a test case for which an analytical solution......The concept of reciprocity is widely used in both theoretical and experimental work. In Boundary Element calculations reciprocity is sometimes employed in the solution of computationally expensive scattering problems, which sometimes can be more efficiently dealt with when formulated...

  20. Chinese books on Western calendrical calculations and Japanese calendrical calculators in Edo era

    Science.gov (United States)

    Kobayashi, Tatsuhiko

    2005-06-01

    From the end of Ming to the beginning of Qing China many Western scientific books were translated into Chinese by Jesuit missionaries with cooperation of Chinese intellectuals. The Tokugawa government began to permit the importation of them as an exception to the Shogunate's seclusion policy in 1720. In this paper the author discussed the acceptances of them, especially Chinese books on Western calendrical calculations by Japanese calendrical calculators in 18th-19th centuries.

  1. The calculation of information and organismal complexity

    Directory of Open Access Journals (Sweden)

    Xu Cunshuan

    2010-10-01

    Full Text Available Abstract Background It is difficult to measure precisely the phenotypic complexity of living organisms. Here we propose a method to calculate the minimal amount of genomic information needed to construct organism (effective information as a measure of organismal complexity, by using permutation and combination formulas and Shannon's information concept. Results The results demonstrate that the calculated information correlates quite well with the intuitive organismal phenotypic complexity defined by traditional taxonomy and evolutionary theory. From viruses to human beings, the effective information gradually increases, from thousands of bits to hundreds of millions of bits. The simpler the organism is, the less the information; the more complex the organism, the more the information. About 13% of human genome is estimated as effective information or functional sequence. Conclusions The effective information can be used as a quantitative measure of phenotypic complexity of living organisms and also as an estimate of functional fraction of genome. Reviewers This article was reviewed by Dr. Lavanya Kannan (nominated by Dr. Arcady Mushegian, Dr. Chao Chen, and Dr. ED Rietman (nominated by Dr. Marc Vidal.

  2. ARTc: Anisotropic reflectivity and transmissivity calculator

    Science.gov (United States)

    Malehmir, Reza; Schmitt, Douglas R.

    2016-08-01

    While seismic anisotropy is known to exist within the Earth's crust and even deeper, isotropic or even highly symmetric elastic anisotropic assumptions for seismic imaging is an over-simplification which may create artifacts in the image, target mis-positioning and hence flawed interpretation. In this paper, we have developed the ARTc algorithm to solve reflectivity, transmissivity as well as velocity and particle polarization in the most general case of elastic anisotropy. This algorithm is able to provide reflectivity solution from the boundary between two anisotropic slabs with arbitrary symmetry and orientation up to triclinic. To achieve this, the algorithm solves full elastic wave equation to find polarization, slowness and amplitude of all six wave-modes generated from the incident plane-wave and welded interface. In the first step to calculate the reflectivity, the algorithm solves properties of the incident wave such as particle polarization and slowness. After calculation of the direction of generated waves, the algorithm solves their respective slowness and particle polarization. With this information, the algorithm then solves a system of equations incorporating the imposed boundary conditions to arrive at the scattered wave amplitudes, and thus reflectivity and transmissivity. Reflectivity results as well as slowness and polarization are then tested in complex computational anisotropic models to ensure their accuracy and reliability. ARTc is coded in MATLAB ® and bundled with an interactive GUI and bash script to run on single or multi-processor computers.

  3. Calculating scattering matrices by wave function matching

    Energy Technology Data Exchange (ETDEWEB)

    Zwierzycki, M. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznan (Poland); Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J. [Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Xia, K. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Turek, I. [Institute of Physics of Materials, Academy of Sciences of the Czech Republic, 616 62 Brno (Czech Republic); Bauer, G.E.W. [Kavli Institute of NanoScience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands)

    2008-04-15

    The conductance of nanoscale structures can be conveniently related to their scattering properties expressed in terms of transmission and reflection coefficients. Wave function matching (WFM) is a transparent technique for calculating transmission and reflection matrices for any Hamiltonian that can be represented in tight-binding form. A first-principles Kohn-Sham Hamiltonian represented on a localized orbital basis or on a real space grid has such a form. WFM is based upon direct matching of the scattering-region wave function to the Bloch modes of ideal leads used to probe the scattering region. The purpose of this paper is to give a pedagogical introduction to WFM and present some illustrative examples of its use in practice. We briefly discuss WFM for calculating the conductance of atomic wires, using a real space grid implementation. A tight-binding muffin-tin orbital implementation very suitable for studying spin-dependent transport in layered magnetic materials is illustrated by looking at spin-dependent transmission through ideal and disordered interfaces. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Group Contribution Methods for Phase Equilibrium Calculations.

    Science.gov (United States)

    Gmehling, Jürgen; Constantinescu, Dana; Schmid, Bastian

    2015-01-01

    The development and design of chemical processes are carried out by solving the balance equations of a mathematical model for sections of or the whole chemical plant with the help of process simulators. For process simulation, besides kinetic data for the chemical reaction, various pure component and mixture properties are required. Because of the great importance of separation processes for a chemical plant in particular, a reliable knowledge of the phase equilibrium behavior is required. The phase equilibrium behavior can be calculated with the help of modern equations of state or g(E)-models using only binary parameters. But unfortunately, only a very small part of the experimental data for fitting the required binary model parameters is available, so very often these models cannot be applied directly. To solve this problem, powerful predictive thermodynamic models have been developed. Group contribution methods allow the prediction of the required phase equilibrium data using only a limited number of group interaction parameters. A prerequisite for fitting the required group interaction parameters is a comprehensive database. That is why for the development of powerful group contribution methods almost all published pure component properties, phase equilibrium data, excess properties, etc., were stored in computerized form in the Dortmund Data Bank. In this review, the present status, weaknesses, advantages and disadvantages, possible applications, and typical results of the different group contribution methods for the calculation of phase equilibria are presented.

  5. Calculation of aberration coefficients by ray tracing.

    Science.gov (United States)

    Oral, M; Lencová, B

    2009-10-01

    In this paper we present an approach for the calculation of aberration coefficients using accurate ray tracing. For a given optical system, intersections of a large number of trajectories with a given plane are computed. In the Gaussian image plane the imaging with the selected optical system can be described by paraxial and aberration coefficients (geometric and chromatic) that can be calculated by least-squares fitting of the analytical model on the computed trajectory positions. An advantage of such a way of computing the aberration coefficients is that, in comparison with the aberration integrals and the differential algebra method, it is relatively easy to use and its complexity stays almost constant with the growing complexity of the optical system. This paper shows a tested procedure for choosing proper initial conditions and computing the coefficients of the fifth-order geometrical and third-order, first-degree chromatic aberrations by ray tracing on an example of a weak electrostatic lens. The results are compared with the values for the same lens from a paper Liu [Ultramicroscopy 106 (2006) 220-232].

  6. Radioprotection calculations for the TRADE experiment

    CERN Document Server

    Zanini, L; Herrera-Martínez, A; Kadi, Y; Rubbia, Carlo; Burgio, N; Carta, M; Santagata, A; Cinotti, L

    2002-01-01

    The TRADE project is based on the coupling of, in a sub-critical configuration, of a 115 MeV, 2 mA proton cyclotron with a TRIGA research reactor at the ENEA Casaccia centre (Rome). Detailed radioprotection calculations using the FLUKA and EA-MC Monte Carlo codes were performed during the feasibility study. The study concentrated on dose rates due to beam losses in normal operating conditions and in the calculation of activation in the most sensitive components of the experiment. Results show that a shielding of 1.4 m of barytes concrete around the beam line will be sufficient to maintain the effective doses below the level of 10 Mu Sv/h, provided that the beam losses are at the level of 10 nA/m. The activation level around the beam line and in the water will be negligible, while the spallation target will reach an activation level comparable to the one of a fuel element at maximum burnup.

  7. Criticality Calculations with MCNP6 - Practical Lectures

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3); Rising, Michael Evan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3); Alwin, Jennifer Louise [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Monte Carlo Methods, Codes, and Applications (XCP-3)

    2016-11-29

    These slides are used to teach MCNP (Monte Carlo N-Particle) usage to nuclear criticality safety analysts. The following are the lecture topics: course information, introduction, MCNP basics, criticality calculations, advanced geometry, tallies, adjoint-weighted tallies and sensitivities, physics and nuclear data, parameter studies, NCS validation I, NCS validation II, NCS validation III, case study 1 - solution tanks, case study 2 - fuel vault, case study 3 - B&W core, case study 4 - simple TRIGA, case study 5 - fissile mat. vault, criticality accident alarm systems. After completion of this course, you should be able to: Develop an input model for MCNP; Describe how cross section data impact Monte Carlo and deterministic codes; Describe the importance of validation of computer codes and how it is accomplished; Describe the methodology supporting Monte Carlo codes and deterministic codes; Describe pitfalls of Monte Carlo calculations; Discuss the strengths and weaknesses of Monte Carlo and Discrete Ordinants codes; The diffusion theory model is not strictly valid for treating fissile systems in which neutron absorption, voids, and/or material boundaries are present. In the context of these limitations, identify a fissile system for which a diffusion theory solution would be adequate.

  8. A new calculation of LAMOST optical vignetting

    Science.gov (United States)

    Li, Shuang; Luo, Ali; Chen, Jianjun; Liu, Genrong; Comte, Georges

    2012-09-01

    A new method to calculate the optical vignetting of LAMOST (Large Sky Area Muti-Object Fiber Spectroscopic Telescope) is presented. With the pilot survey of LAMOST, it is necessary to have thorough and quantitative estimation and analysis on the observing efficiency which is affected by various factors: the optical system of the telescope and the spectrograph that is vignetting, the focal instrument, and the site condition. The wide field and large pupil of LAMOST fed by a Schmidt reflecting mirror, with a fixed optical axis coinciding with the local polar axis, lead to significant telescope vignetting, caused by the effective light-collecting area of the corrector, the light obstruction of the focal-plate, and the size of the primary mirror. A calculation of the vignetting has been presented by Xue et al. (2007), which considered 4 meter circle limitation and based on ray-tracking. In fact, there is no effect of the 4 meter circle limitation, so that we compute the vignetting again by means of obtaining the ratio of effective projected area of the corrector. All the results are derived by AUTOCAD. Moreover, the vignetting functions and vignetting variations with declination at which the telescope is pointed and the position considered in the focal surface are presented and analysed. Finally, compared with the ray-tracing method to obtain the vignetting before, the validity and availability of the proposed method are illustrated.

  9. Electronic Structure Calculations and the Ising Hamiltonian.

    Science.gov (United States)

    Xia, Rongxin; Bian, Teng; Kais, Sabre

    2017-11-20

    Obtaining exact solutions to the Schrödinger equation for atoms, molecules, and extended systems continues to be a "Holy Grail" problem which the fields of theoretical chemistry and physics have been striving to solve since inception. Recent breakthroughs have been made in the development of hardware-efficient quantum optimizers and coherent Ising machines capable of simulating hundreds of interacting spins with an Ising-type Hamiltonian. One of the most vital questions pertaining to these new devices is, "Can these machines be used to perform electronic structure calculations?" Within this work, we review the general procedure used by these devices and prove that there is an exact mapping between the electronic structure Hamiltonian and the Ising Hamiltonian. Additionally, we provide simulation results of the transformed Ising Hamiltonian for H2 , He2 , HeH+, and LiH molecules, which match the exact numerical calculations. This demonstrates that one can map the molecular Hamiltonian to an Ising-type Hamiltonian which could easily be implemented on currently available quantum hardware. This is an early step in developing generalized methods on such devices for chemical physics.

  10. Cognitive Reflection Versus Calculation in Decision Making

    Directory of Open Access Journals (Sweden)

    Aleksandr eSinayev

    2015-05-01

    Full Text Available Scores on the three-item Cognitive Reflection Test (CRT have been linked with dual-system theory and normative decision making (Frederick, 2005. In particular, the CRT is thought to measure monitoring of System 1 intuitions such that, if cognitive reflection is high enough, intuitive errors will be detected and the problem will be solved. However, CRT items also require numeric ability to be answered correctly and it is unclear how much numeric ability vs. cognitive reflection contributes to better decision making. In two studies, CRT responses were used to calculate Cognitive Reflection and numeric ability; a numeracy scale was also administered. Numeric ability, measured on the CRT or the numeracy scale, accounted for the CRT’s ability to predict more normative decisions (a subscale of decision-making competence, incentivized measures of impatient and risk-averse choice, and self-reported financial outcomes; Cognitive Reflection contributed no independent predictive power. Results were similar whether the two abilities were modeled (Study 1 or calculated using proportions (Studies 1 and 2. These findings demonstrate numeric ability as a robust predictor of superior decision making across multiple tasks and outcomes. They also indicate that correlations of decision performance with the CRT are insufficient evidence to implicate overriding intuitions in the decision-making biases and outcomes we examined. Numeric ability appears to be the key mechanism instead.

  11. Fastlim: a fast LHC limit calculator.

    Science.gov (United States)

    Papucci, Michele; Sakurai, Kazuki; Weiler, Andreas; Zeune, Lisa

    Fastlim is a tool to calculate conservative limits on extensions of the Standard Model from direct LHC searches without performing any Monte Carlo event generation. The program reconstructs the visible cross sections (cross sections after event selection cuts) from pre-calculated efficiency tables and cross section tables for simplified event topologies. As a proof of concept of the approach, we have implemented searches relevant for supersymmetric models with R-parity conservation. Fastlim takes the spectrum and coupling information of a given model point and provides, for each signal region of the implemented analyses, the visible cross sections normalised to the corresponding upper limit, reported by the experiments, as well as the [Formula: see text] value. To demonstrate the utility of the program we study the sensitivity of the recent ATLAS missing energy searches to the parameter space of natural SUSY models. The program structure allows the straightforward inclusion of external efficiency tables and can be generalised to R-parity violating scenarios and non-SUSY models. This paper serves as a self-contained user guide and indicates the conventions and approximations used.

  12. Direct search algorithms for optimization calculations

    Science.gov (United States)

    Powell, M. J. D.

    Many different procedures have been proposed for optimization calculations when first derivatives are not available. Further, several researchers have contributed to the subject, including some who wish to prove convergence theorems, and some who wish to make any reduction in the least calculated value of the objective function. There is not even a key idea that can be used as a foundation of a review, except for the problem itself, which is the adjustment of variables so that a function becomes least, where each value of the function is returned by a subroutine for each trial vector of variables. Therefore the paper is a collection of essays on particular strategies and algorithms, in order to consider the advantages, limitations and theory of several techniques. The subjects addressed are line search methods, the restriction of vectors of variables to discrete grids, the use of geometric simplices, conjugate direction procedures, trust region algorithms that form linear or quadratic approximations to the objective function, and simulated annealing. We study the main features of the methods themselves, instead of providing a catalogue of references to published work, because an understanding of these features may be very helpful to future research.

  13. Electron mobility calculation for graphene on substrates

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Hideki; Ogawa, Matsuto [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Tsuchiya, Hideaki, E-mail: tsuchiya@eedept.kobe-u.ac.jp [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Kamakura, Yoshinari; Mori, Nobuya [Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Division of Electrical, Electronic and Information Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 (Japan)

    2014-08-28

    By a semiclassical Monte Carlo method, the electron mobility in graphene is calculated for three different substrates: SiO{sub 2}, HfO{sub 2}, and hexagonal boron nitride (h-BN). The calculations account for polar and non-polar surface optical phonon (OP) scatterings induced by the substrates and charged impurity (CI) scattering, in addition to intrinsic phonon scattering in pristine graphene. It is found that HfO{sub 2} is unsuitable as a substrate, because the surface OP scattering of the substrate significantly degrades the electron mobility. The mobility on the SiO{sub 2} and h-BN substrates decreases due to CI scattering. However, the mobility on the h-BN substrate exhibits a high electron mobility of 170 000 cm{sup 2}/(V·s) for electron densities less than 10{sup 12 }cm{sup −2}. Therefore, h-BN should be an appealing substrate for graphene devices, as confirmed experimentally.

  14. Calculation of fractional electron capture probabilities

    CERN Document Server

    Schoenfeld, E

    1998-01-01

    A 'Table of Radionuclides' is being prepared which will supersede the 'Table de Radionucleides' formerly issued by the LMRI/LPRI (France). In this effort it is desirable to have a uniform basis for calculating theoretical values of fractional electron capture probabilities. A table has been compiled which allows one to calculate conveniently and quickly the fractional probabilities P sub K , P sub L , P sub M , P sub N and P sub O , their ratios and the assigned uncertainties for allowed and non-unique first forbidden electron capture transitions of known transition energy for radionuclides with atomic numbers from Z=3 to 102. These results have been applied to a total of 28 transitions of 14 radionuclides ( sup 7 Be, sup 2 sup 2 Na, sup 5 sup 1 Cr, sup 5 sup 4 Mn, sup 5 sup 5 Fe, sup 6 sup 8 Ge , sup 6 sup 8 Ga, sup 7 sup 5 Se, sup 1 sup 0 sup 9 Cd, sup 1 sup 2 sup 5 I, sup 1 sup 3 sup 9 Ce, sup 1 sup 6 sup 9 Yb, sup 1 sup 9 sup 7 Hg, sup 2 sup 0 sup 2 Tl). The values are in reasonable agreement with measure...

  15. Calculations of neoclassical impurity transport in stellarators

    Science.gov (United States)

    Mollén, Albert; Smith, Håkan M.; Langenberg, Andreas; Turkin, Yuriy; Beidler, Craig D.; Helander, Per; Landreman, Matt; Newton, Sarah L.; García-Regaña, José M.; Nunami, Masanori

    2017-10-01

    The new stellarator Wendelstein 7-X has finished the first operational campaign and is restarting operation in the summer 2017. To demonstrate that the stellarator concept is a viable candidate for a fusion reactor and to allow for long pulse lengths of 30 min, i.e. ``quasi-stationary'' operation, it will be important to avoid central impurity accumulation typically governed by the radial neoclassical transport. The SFINCS code has been developed to calculate neoclassical quantities such as the radial collisional transport and the ambipolar radial electric field in 3D magnetic configurations. SFINCS is a cutting-edge numerical tool which combines several important features: the ability to model an arbitrary number of kinetic plasma species, the full linearized Fokker-Planck collision operator for all species, and the ability to calculate and account for the variation of the electrostatic potential on flux surfaces. In the present work we use SFINCS to study neoclassical impurity transport in stellarators. We explore how flux-surface potential variations affect the radial particle transport, and how the radial electric field is modified by non-trace impurities and flux-surface potential variations.

  16. Free-Energy Calculations. A Mathematical Perspective

    Science.gov (United States)

    Pohorille, Andrzej

    2015-01-01

    Ion channels are pore-forming assemblies of transmembrane proteins that mediate and regulate ion transport through cell walls. They are ubiquitous to all life forms. In humans and other higher organisms they play the central role in conducting nerve impulses. They are also essential to cardiac processes, muscle contraction and epithelial transport. Ion channels from lower organisms can act as toxins or antimicrobial agents, and in a number of cases are involved in infectious diseases. Because of their important and diverse biological functions they are frequent targets of drug action. Also, simple natural or synthetic channels find numerous applications in biotechnology. For these reasons, studies of ion channels are at the forefront of biophysics, structural biology and cellular biology. In the last decade, the increased availability of X-ray structures has greatly advanced our understanding of ion channels. However, their mechanism of action remains elusive. This is because, in order to assist controlled ion transport, ion channels are dynamic by nature, but X-ray crystallography captures the channel in a single, sometimes non-native state. To explain how ion channels work, X-ray structures have to be supplemented with dynamic information. In principle, molecular dynamics (MD) simulations can aid in providing this information, as this is precisely what MD has been designed to do. However, MD simulations suffer from their own problems, such as inability to access sufficiently long time scales or limited accuracy of force fields. To assess the reliability of MD simulations it is only natural to turn to the main function of channels - conducting ions - and compare calculated ionic conductance with electrophysiological data, mainly single channel recordings, obtained under similar conditions. If this comparison is satisfactory it would greatly increase our confidence that both the structures and our computational methodologies are sufficiently accurate. Channel

  17. Development of thermodynamic databases for geochemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, R.C. [Monitor Scientific, L.L.C., Denver, Colorado (United States); Sasamoto, Hiroshi; Shibata, Masahiro; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Neyama, Atsushi [Computer Software Development Corp., Tokyo (Japan)

    1999-09-01

    Two thermodynamic databases for geochemical calculations supporting research and development on geological disposal concepts for high level radioactive waste are described in this report. One, SPRONS.JNC, is compatible with thermodynamic relations comprising the SUPCRT model and software, which permits calculation of the standard molal and partial molal thermodynamic properties of minerals, gases, aqueous species and reactions from 1 to 5000 bars and 0 to 1000degC. This database includes standard molal Gibbs free energies and enthalpies of formation, standard molal entropies and volumes, and Maier-Kelly heat capacity coefficients at the reference pressure (1 bar) and temperature (25degC) for 195 minerals and 16 gases. It also includes standard partial molal Gibbs free energies and enthalpies of formation, standard partial molal entropies, and Helgeson, Kirkham and Flowers (HKF) equation-of-state coefficients at the reference pressure and temperature for 1147 inorganic and organic aqueous ions and complexes. SPRONS.JNC extends similar databases described elsewhere by incorporating new and revised data published in the peer-reviewed literature since 1991. The other database, PHREEQE.JNC, is compatible with the PHREEQE series of geochemical modeling codes. It includes equilibrium constants at 25degC and l bar for mineral-dissolution, gas-solubility, aqueous-association and oxidation-reduction reactions. Reaction enthalpies, or coefficients in an empirical log K(T) function, are also included in this database, which permits calculation of equilibrium constants between 0 and 100degC at 1 bar. All equilibrium constants, reaction enthalpies, and log K(T) coefficients in PHREEQE.JNC are calculated using SUPCRT and SPRONS.JNC, which ensures that these two databases are mutually consistent. They are also internally consistent insofar as all the data are compatible with basic thermodynamic definitions and functional relations in the SUPCRT model, and because primary

  18. Corrugated Membrane Nonlinear Deformation Process Calculation

    Directory of Open Access Journals (Sweden)

    A. S. Nikolaeva

    2015-01-01

    Full Text Available Elastic elements are widely used in instrumentation. They are used to create a particular interference between the parts, for accumulating mechanical energy, as the motion transmission elements, elastic supports, and sensing elements of measuring devices. Device reliability and quality depend on the calculation accuracy of the elastic elements. A corrugated membrane is rather common embodiment of the elastic element.The corrugated membrane properties depend largely on its profile i.e. a generatrix of the meridian surface.Unlike other types of pressure elastic members (bellows, tube spring, the elastic characteristics of which are close to linear, an elastic characteristic of the corrugated membrane (typical movement versus external load is nonlinear. Therefore, the corrugated membranes can be used to measure quantities, nonlinearly related to the pressure (e.g., aircraft air speed, its altitude, pipeline fluid or gas flow rate. Another feature of the corrugated membrane is that significant movements are possible within the elastic material state. However, a significant non-linearity of membrane characteristics leads to severe complicated calculation.This article is aimed at calculating the corrugated membrane to obtain the elastic characteristics and the deformed shape of the membrane meridian, as well as at investigating the processes of buckling. As the calculation model, a thin-walled axisymmetric shell rotation is assumed. The material properties are linearly elastic. We consider a corrugated membrane of sinusoidal profile. The membrane load is a uniform pressure.The algorithm for calculating the mathematical model of an axisymmetric corrugated membrane of constant thickness, based on the Reissner’s theory of elastic thin shells, was realized as the author's program in C language. To solve the nonlinear problem were used a method of changing the subspace of control parameters, developed by S.S., Gavriushin, and a parameter marching method

  19. Clinical calculators in hospital medicine: Availability, classification, and needs.

    Science.gov (United States)

    Dziadzko, Mikhail A; Gajic, Ognjen; Pickering, Brian W; Herasevich, Vitaly

    2016-09-01

    Clinical calculators are widely used in modern clinical practice, but are not generally applied to electronic health record (EHR) systems. Important barriers to the application of these clinical calculators into existing EHR systems include the need for real-time calculation, human-calculator interaction, and data source requirements. The objective of this study was to identify, classify, and evaluate the use of available clinical calculators for clinicians in the hospital setting. Dedicated online resources with medical calculators and providers of aggregated medical information were queried for readily available clinical calculators. Calculators were mapped by clinical categories, mechanism of calculation, and the goal of calculation. Online statistics from selected Internet resources and clinician opinion were used to assess the use of clinical calculators. One hundred seventy-six readily available calculators in 4 categories, 6 primary specialties, and 40 subspecialties were identified. The goals of calculation included prediction, severity, risk estimation, diagnostic, and decision-making aid. A combination of summation logic with cutoffs or rules was the most frequent mechanism of computation. Combined results, online resources, statistics, and clinician opinion identified 13 most utilized calculators. Although not an exhaustive list, a total of 176 validated calculators were identified, classified, and evaluated for usefulness. Most of these calculators are used for adult patients in the critical care or internal medicine settings. Thirteen of 176 clinical calculators were determined to be useful in our institution. All of these calculators have an interface for manual input. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  20. Void growth in metals: Atomistic calculations

    Energy Technology Data Exchange (ETDEWEB)

    Traiviratana, Sirirat [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); Bringa, Eduardo M. [Materials Science Department, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Benson, David J. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); Meyers, Marc A. [Department of Mechanical and Aerospace Engineering, University of California, San Diego, La Jolla, CA 92093 (United States); NanoEngineering, University of California, San Diego, La Jolla, CA 92093 (United States)], E-mail: mameyers@ucsd.edu

    2008-09-15

    Molecular dynamics simulations in monocrystalline and bicrystalline copper were carried out with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to reveal void growth mechanisms. The specimens were subjected to tensile uniaxial strains; the results confirm that the emission of (shear) loops is the primary mechanism of void growth. It is observed that many of these shear loops develop along two slip planes (and not one, as previously thought), in a heretofore unidentified mechanism of cooperative growth. The emission of dislocations from voids is the first stage, and their reaction and interaction is the second stage. These loops, forming initially on different {l_brace}1 1 1{r_brace} planes, join at the intersection, if the Burgers vector of the dislocations is parallel to the intersection of two {l_brace}1 1 1{r_brace} planes: a <1 1 0> direction. Thus, the two dislocations cancel at the intersection and a biplanar shear loop is formed. The expansion of the loops and their cross slip leads to the severely work-hardened region surrounding a growing void. Calculations were carried out on voids with different sizes, and a size dependence of the stress threshold to emit dislocations was obtained by MD, in disagreement with the Gurson model which is scale independent. This disagreement is most marked for the nanometer sized voids. The scale dependence of the stress required to grow voids is interpreted in terms of the decreasing availability of optimally oriented shear planes and increased stress required to nucleate shear loops as the void size is reduced. The growth of voids simulated by MD is compared with the Cocks-Ashby constitutive model and significant agreement is found. The density of geometrically necessary dislocations as a function of void size is calculated based on the emission of shear loops and their outward propagation. Calculations are also carried out for a void at the interface between two grains to simulate polycrystalline

  1. Parameterization Impacts on Linear Uncertainty Calculation

    Science.gov (United States)

    Fienen, M. N.; Doherty, J.; Reeves, H. W.; Hunt, R. J.

    2009-12-01

    Efficient linear calculation of model prediction uncertainty can be an insightful diagnostic metric for decision-making. Specifically, the contributions of parameter uncertainty or the location and type of data to prediction uncertainty can be used to evaluate which types of information are most valuable. Information that most significantly reduces prediction uncertainty can be considered to have greater worth. Prediction uncertainty is commonly calculated including or excluding specific information and compared to a base scenario. The quantitative difference in uncertainty with or without the information is indicative of that information's worth in the decision-making process. These results can be calculated at many hypothetical locations to guide network design (i.e., where to install new wells/stream gages/etc.) or used to indicate which parameters are the most important to understand thus likely candidates for future characterization work. We examine a hypothetical case in which an inset model is created from a large regional model in order to better represent a surface stream network and make predictions of head near and flux in a stream due to installation and pumping of a large well near a stream headwater. Parameterization and edge boundary conditions are inherited from the regional model, the simple act of refining discretization and stream geometry shows improvement in the representation of the streams. Even visual inspection of the simulated head field highlights the need to recalibrate and potentially re-parametrize the inset model. A network of potential head observations is evaluated and contoured in the shallowest two layers of the six-layer model to assess their worth in both predicting flux at a specific gage, and head at a specific location near the stream. Three hydraulic conductivity parameterization scenarios are evaluated: using a single multiplier on hydraulic conductivity acting on the inherited hydraulic conductivity zonation using; the

  2. Relativistic Few-Body Hadronic Physics Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Polyzou, Wayne [Univ. of Iowa, Iowa City, IA (United States)

    2016-06-20

    The goal of this research proposal was to use ``few-body'' methods to understand the structure and reactions of systems of interacting hadrons (neutrons, protons, mesons, quarks) over a broad range of energy scales. Realistic mathematical models of few-hadron systems have the advantage that they are sufficiently simple that they can be solved with mathematically controlled errors. These systems are also simple enough that it is possible to perform complete accurate experimental measurements on these systems. Comparison between theory and experiment puts strong constraints on the structure of the models. Even though these systems are ``simple'', both the experiments and computations push the limits of technology. The important property of ``few-body'' systems is that the ``cluster property'' implies that the interactions that appear in few-body systems are identical to the interactions that appear in complicated many-body systems. Of particular interest are models that correctly describe physics at distance scales that are sensitive to the internal structure of the individual nucleons. The Heisenberg uncertainty principle implies that in order to be sensitive to physics on distance scales that are a fraction of the proton or neutron radius, a relativistic treatment of quantum mechanics is necessary. The research supported by this grant involved 30 years of effort devoted to studying all aspects of interacting two and three-body systems. Realistic interactions were used to compute bound states of two- and three-nucleon, and two- and three-quark systems. Scattering observables for these systems were computed for a broad range of energies - from zero energy scattering to few GeV scattering, where experimental evidence of sub-nucleon degrees of freedom is beginning to appear. Benchmark calculations were produced, which when compared with calculations of other groups provided an essential check on these complicated calculations. In

  3. Using Angle calculations to demonstrate vowel shifts

    DEFF Research Database (Denmark)

    Fabricius, Anne

    2008-01-01

    This paper gives an overview of the long-term trends of diachronic changes evident within the short vowel system of RP during the 20th century. more specifically, it focusses on changing juxtapositions of the TRAP, STRUT and LOT, FOOT vowel centroid positions. The paper uses geometric calculations...... to give precise and replicable representations of the vowel system and the generational changes apparent in the data. While FOOT-fronting is well known in British English (Torgersen 1997), less is known about the historical trajectory of the STRUT vowel in response to the encroachment of the TRAP vowel...... whose lowering and backing are also well-documented (Wells 1982). The discussion draws out differences between 'phonetic' and 'sociolinguistic' stances on the interpretation of acoustic vowel data in formant plots...

  4. Distributed Function Calculation over Noisy Networks

    Directory of Open Access Journals (Sweden)

    Zhidun Zeng

    2016-01-01

    Full Text Available Considering any connected network with unknown initial states for all nodes, the nearest-neighbor rule is utilized for each node to update its own state at every discrete-time step. Distributed function calculation problem is defined for one node to compute some function of the initial values of all the nodes based on its own observations. In this paper, taking into account uncertainties in the network and observations, an algorithm is proposed to compute and explicitly characterize the value of the function in question when the number of successive observations is large enough. While the number of successive observations is not large enough, we provide an approach to obtain the tightest possible bounds on such function by using linear programing optimization techniques. Simulations are provided to demonstrate the theoretical results.

  5. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  6. Improving calorimeter resolution using temperature compensation calculations

    Science.gov (United States)

    Smiga, Joseph; Purschke, Martin

    2017-01-01

    The sPHENIX experiment is an upgrade of the existing PHENIX apparatus at the Relativistic Heavy-Ion Collider (RHIC). The new detector improves upon measurements of various physical processes, such as jets of particles created during heavy-ion collisions. Prototypes of various calorimeter components were tested at the Fermilab Test Beam Facility (FTBF). This analysis tries to compensate the effects of temperature drifts in the silicon photomultipliers (SiPMs). Temperature data were used to calculate an appropriate compensation factor. This analysis will improve the achievable resolution and will also determine how accurately the temperature must be controlled in the final experiment. This will improve the performance of the calorimeters in the sPHENIX experiment. This project was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships Program (SULI).

  7. Thermal calculations of underground oil pipelines

    Directory of Open Access Journals (Sweden)

    Moiseev Boris

    2017-01-01

    Full Text Available Operation of oil pipelines in the frozen soil causes heat exchange between the pipeline and the soil and formation of a melt zone which leads to deformation of pipelines. Terms of construction and operation of oil pipelines are greatly related to their temperature conditions. In this regard it is necessary to know the laws of formation of thawing halos around oil pipelines. Thus, elucidation of laws of formation of thawing halos around oil pipelines and determination of optimal conditions for their installation during construction in areas of permafrost in the north of Tyumen region is a very urgent task. The authors developed an algorithm and a computer program for construction of the temperature field of the frozen soil. Some problems have been solved basing on the obtained dependences and graphs of the dependence were constructed. Research and calculations made on the underground oil pipeline construction allowed the authors to give recommendations aimed at increasing the reliability of oil pipelines.

  8. Angular size-redshift: Experiment and calculation

    Science.gov (United States)

    Amirkhanyan, V. R.

    2014-10-01

    In this paper the next attempt is made to clarify the nature of the Euclidean behavior of the boundary in the angular size-redshift cosmological test. It is shown experimentally that this can be explained by the selection determined by anisotropic morphology and anisotropic radiation of extended radio sources. A catalogue of extended radio sources with minimal flux densities of about 0.01 Jy at 1.4 GHz was compiled for conducting the test. Without the assumption of their size evolution, the agreement between the experiment and calculation was obtained both in the ΛCDM model (Ω m = 0.27, Ω v = 0.73) and the Friedman model (Ω = 0.1).

  9. Modulated structure calculated for superconducting hydrogen sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Majumdar, Arnab; Tse, John S.; Yao, Yansun [Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK (Canada)

    2017-09-11

    Compression of hydrogen sulfide using first principles metadynamics and molecular dynamics calculations revealed a modulated structure with high proton mobility which exhibits a diffraction pattern matching well with experiment. The structure consists of a sublattice of rectangular meandering SH{sup -} chains and molecular-like H{sub 3}S{sup +} stacked alternately in tetragonal and cubic slabs forming a long-period modulation. The novel structure offers a new perspective on the possible origin of the superconductivity at very high temperatures in which the conducting electrons in the SH chains are perturbed by the fluxional motions of the H{sub 3}S resulting in strong electron-phonon coupling. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Spontaneous Radiation Background Calculation for LCLS

    CERN Document Server

    Reiche, Sven

    2004-01-01

    The intensity of undulator radiation, not amplified by the FEL interaction, can be larger than the maximum FEL signal in the case of an X-ray FEL. In the commissioning of a SASE FEL it is essential to extract an amplified signal early to diagnose eventual misalignment of undulator modules or errors in the undulator field strength. We developed a numerical code to calculate the radiation pattern at any position behind a multi-segmented undulator with arbitrary spacing and field profiles. The output can be run through numerical spatial and frequency filters to model the radiation beam transport and diagnostic. In this presentation we estimate the expected background signal for the FEL diagnostic and at what point along the undulator the FEL signal can be separated from the background. We also discusses how much information on the undulator field and alignment can be obtained from the incoherent radiation signal itself.

  11. COSTS CALCULATION OF TARGET COSTING METHOD

    Directory of Open Access Journals (Sweden)

    Sebastian UNGUREANU

    2014-06-01

    Full Text Available Cost information system plays an important role in every organization in the decision making process. An important task of management is ensuring control of the operations, processes, sectors, and not ultimately on costs. Although in achieving the objectives of an organization compete more control systems (production control, quality control, etc., the cost information system is important because monitors results of the other. Detailed analysis of costs, production cost calculation, quantification of losses, estimate the work efficiency provides a solid basis for financial control. Knowledge of the costs is a decisive factor in taking decisions and planning future activities. Managers are concerned about the costs that will appear in the future, their level underpinning the supply and production decisions as well as price policy. An important factor is the efficiency of cost information system in such a way that the information provided by it may be useful for decisions and planning of the work.

  12. Parallelizing Gaussian Process Calculations in R

    Directory of Open Access Journals (Sweden)

    Christopher J. Paciorek

    2015-02-01

    Full Text Available We consider parallel computation for Gaussian process calculations to overcome computational and memory constraints on the size of datasets that can be analyzed. Using a hybrid parallelization approach that uses both threading (shared memory and message-passing (distributed memory, we implement the core linear algebra operations used in spatial statistics and Gaussian process regression in an R package called bigGP that relies on C and MPI. The approach divides the covariance matrix into blocks such that the computational load is balanced across processes while communication between processes is limited. The package provides an API enabling R programmers to implement Gaussian process-based methods by using the distributed linear algebra operations without any C or MPI coding. We illustrate the approach and software by analyzing an astrophysics dataset with n = 67, 275 observations.

  13. Shell model calculations for exotic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Brown, B.A. (Michigan State Univ., East Lansing, MI (USA)); Warburton, E.K. (Brookhaven National Lab., Upton, NY (USA)); Wildenthal, B.H. (New Mexico Univ., Albuquerque, NM (USA). Dept. of Physics and Astronomy)

    1990-02-01

    In this paper we review the progress of the shell-model approach to understanding the properties of light exotic nuclei (A < 40). By shell-model'' we mean the consistent and large-scale application of the classic methods discussed, for example, in the book of de-Shalit and Talmi. Modern calculations incorporate as many of the important configurations as possible and make use of realistic effective interactions for the valence nucleons. Properties such as the nuclear densities depend on the mean-field potential, which is usually separately from the valence interaction. We will discuss results for radii which are based on a standard Hartree-Fock approach with Skyrme-type interactions.

  14. Calculating Outsourcing Strategies and Trials of Strength

    DEFF Research Database (Denmark)

    Christensen, Mark; Skærbæk, Peter; Tryggestad, Kjell

    . The alternative option was an immediate outsourcing strategy with facility services being the object of large cross-functional contracts for all Danish military establishments. By succeeding in presenting ‘internal optimization’ as an outsourcing option (as opposed to the usual ‘make’ option) this case...... demonstrates the power of projects and their use of accounting calculation. We study how the two options emerged and were valued differently by the supra-national outsourcing program and the local Defense projects over 22 years and how that valuation process involved accounting. Drawing on Actor-Network Theory...... outsourcing strategies during a series of trials of strength, 2. develops the concept of ‘trial of strength’ for accounting and organization research by showing how ‘the rules of the game’ for the trials of strength can become challenged and controversial, 3. shows that, in addition to the pervasive role...

  15. Marginal Loss Calculations for the DCOPF

    Energy Technology Data Exchange (ETDEWEB)

    Eldridge, Brent [Federal Energy Regulatory Commission, Washington, DC (United States); Johns Hopkins Univ., Baltimore, MD (United States); O' Neill, Richard P. [Federal Energy Regulatory Commission, Washington, DC (United States); Castillo, Andrea R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-12-05

    The purpose of this paper is to explain some aspects of including a marginal line loss approximation in the DCOPF. The DCOPF optimizes electric generator dispatch using simplified power flow physics. Since the standard assumptions in the DCOPF include a lossless network, a number of modifications have to be added to the model. Calculating marginal losses allows the DCOPF to optimize the location of power generation, so that generators that are closer to demand centers are relatively cheaper than remote generation. The problem formulations discussed in this paper will simplify many aspects of practical electric dispatch implementations in use today, but will include sufficient detail to demonstrate a few points with regard to the handling of losses.

  16. Improving the accuracy of dynamic mass calculation

    Directory of Open Access Journals (Sweden)

    Oleksandr F. Dashchenko

    2015-06-01

    Full Text Available With the acceleration of goods transporting, cargo accounting plays an important role in today's global and complex environment. Weight is the most reliable indicator of the materials control. Unlike many other variables that can be measured indirectly, the weight can be measured directly and accurately. Using strain-gauge transducers, weight value can be obtained within a few milliseconds; such values correspond to the momentary load, which acts on the sensor. Determination of the weight of moving transport is only possible by appropriate processing of the sensor signal. The aim of the research is to develop a methodology for weighing freight rolling stock, which increases the accuracy of the measurement of dynamic mass, in particular wagon that moves. Apart from time-series methods, preliminary filtration for improving the accuracy of calculation is used. The results of the simulation are presented.

  17. Massively parallel self-consistent-field calculations

    Energy Technology Data Exchange (ETDEWEB)

    Tilson, J.L.

    1994-10-29

    The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author`s work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium.

  18. Calculations of superconducting parametric amplifiers performances

    Science.gov (United States)

    Goto, T.; Takeda, M.; Saito, S.; Shimakage, H.

    2017-07-01

    A superconducting parametric amplifier is an electromagnetic wave amplifier with high-quality characteristics such as a wide bandwidth, an extremely low noise, and a high dynamic range. In this paper, we report on the estimations of a YBCO superconducting parametric amplifier characteristic. The YBCO thin films were deposited on an MgO substrate by a pulsed laser deposition method. Based on the measured YBCO thin film parameters, theoretical calculations were implemented for evaluations of kinetic inductance nonlinearities and parametric gains. The nonlinearity of the YBCO thin film was estimated to be stronger than a single crystal NbTiN thin film. It is indicated that the YBCO parametric amplifier has a potential to be realized the amplifier with the high parametric gain. It is also expected that it could be operated in the range of the high frequency band, at the high temperature, and low applied current.

  19. Zero energy scattering calculation in Euclidean space

    Energy Technology Data Exchange (ETDEWEB)

    Carbonell, J. [Institut de Physique Nucléaire, Université Paris-Sud, IN2P3-CNRS, 91406 Orsay Cedex (France); Karmanov, V.A., E-mail: karmanov@sci.lebedev.ru [Lebedev Physical Institute, Leninsky Prospekt 53, 119991 Moscow (Russian Federation)

    2016-03-10

    We show that the Bethe–Salpeter equation for the scattering amplitude in the limit of zero incident energy can be transformed into a purely Euclidean form, as it is the case for the bound states. The decoupling between Euclidean and Minkowski amplitudes is only possible for zero energy scattering observables and allows determining the scattering length from the Euclidean Bethe–Salpeter amplitude. Such a possibility strongly simplifies the numerical solution of the Bethe–Salpeter equation and suggests an alternative way to compute the scattering length in Lattice Euclidean calculations without using the Luscher formalism. The derivations contained in this work were performed for scalar particles and one-boson exchange kernel. They can be generalized to the fermion case and more involved interactions.

  20. Improved algorithm for calculating the Chandrasekhar function

    Science.gov (United States)

    Jablonski, A.

    2013-02-01

    Theoretical models of electron transport in condensed matter require an effective source of the Chandrasekhar H(x,omega) function. A code providing the H(x,omega) function has to be both accurate and very fast. The current revision of the code published earlier [A. Jablonski, Comput. Phys. Commun. 183 (2012) 1773] decreased the running time, averaged over different pairs of arguments x and omega, by a factor of more than 20. The decrease of the running time in the range of small values of the argument x, less than 0.05, is even more pronounced, reaching a factor of 30. The accuracy of the current code is not affected, and is typically better than 12 decimal places. New version program summaryProgram title: CHANDRAS_v2 Catalogue identifier: AEMC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 976 No. of bytes in distributed program, including test data, etc.: 11416 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any computer with a Fortran 90 compiler Operating system: Windows 7, Windows XP, Unix/Linux RAM: 0.7 MB Classification: 2.4, 7.2 Catalogue identifier of previous version: AEMC_v1_0 Journal reference of previous version: Comput. Phys. Commun. 183 (2012) 1773 Does the new version supersede the old program: Yes Nature of problem: An attempt has been made to develop a subroutine that calculates the Chandrasekhar function with high accuracy, of at least 10 decimal places. Simultaneously, this subroutine should be very fast. Both requirements stem from the theory of electron transport in condensed matter. Solution method: Two algorithms were developed, each based on a different integral representation of the Chandrasekhar function. The final algorithm is edited by mixing these two