WorldWideScience

Sample records for surface calculations cu-ni

  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

    energies and work functions for three fcc-based alloys (Cu-Ni, Ag-Pd, and Au-Pt) over the complete concentration range. The calculated mixing enthalpies for the Ag-Pd and Au-Pt systems agrees with experimental values, and the calculated concentration dependence of the lattice parameters agrees...

  2. 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.

  3. 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,.

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

    Indian Academy of Sciences (India)

    Abstract. Cu/Ni bilayer has been prepared by thermal evaporation of pure Cu and Ni metals onto Si(100) sur- face in high vacuum; it was sputtered using argon ion beam in ultra-high vacuum. The ion beam-induced surface and interface modification was investigated using X-ray photoelectron spectroscopy and atomic force ...

  5. 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

    -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......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...

  6. 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.

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

    Science.gov (United States)

    Gravina, Marco Abdo; Canavarro, Cristiane; Elias, Carlos Nelson; das Graças Afonso Miranda Chaves, Maria; Brunharo, Ione Helena Vieira Portella; Quintão, Cátia Cardoso Abdo

    2014-01-01

    This research aimed at comparing the qualitative chemical compositions and the surface morphology of fracture regions of eight types of Nickel/Titanium (NiTi) 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. The analyses were performed in a scanning electronic microscope (JEOL, model JSM-5800 LV) with EDS system of microanalysis (energy dispersive spectroscopy). 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 by Ormco, due to the presence of microcavity formed as a result of pulling out some particles, possibly of NiTi4. 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. CuNiTi 35ºC wires did not present better morphologic characteristics in comparison to the other wires with regard to surfaces and fracture region.

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

    Science.gov (United States)

    Gravina, Marco Abdo; Canavarro, Cristiane; Elias, Carlos Nelson; Chaves, Maria das Graças Afonso Miranda; Brunharo, Ione Helena Vieira Portella; Quintão, Cátia Cardoso Abdo

    2014-01-01

    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. PMID:24713562

  9. Surface monitoring for pitting evolution into uniform corrosion on Cu-Ni-Zn ternary alloy in alkaline chloride solution: ex-situ LCM and in-situ SECM

    Science.gov (United States)

    Kong, Decheng; Dong, Chaofang; Zheng, Zhaoran; Mao, Feixiong; Xu, Aoni; Ni, Xiaoqing; Man, Cheng; Yao, Jizheng; Xiao, Kui; Li, Xiaogang

    2018-05-01

    The evolution of the corrosion process on Cu-Ni-Zn alloy in alkaline chloride solution was investigated by in-situ scanning electrochemical microscopy, X-ray photoelectron spectroscopy, and ex-situ laser confocal microscopy, and the effects of ambient temperature and polarization time were also discussed. The results demonstrated a higher pitting nucleation rate and lower pit growth rate at low temperature. The ratio of pit depth to mouth diameter decreased with increasing pit volume and temperature, indicating that pits preferentially propagate in the horizontal direction rather than the vertical direction owing to the presence of corrosion products and deposited copper. The surface current was uniform and stabilized at approximately 2.2 nA during the passive stage, whereas the current increased after the pits were formed with the maximum approaching 3 nA. Increasing the temperature led to an increase in porous corrosion products (CuO, Zn(OH)2, and Ni(OH)2) and significantly increased the rate of transition from pitting to uniform corrosion. Dezincification corrosion was detected by energy dispersive spectrometry, and a mechanism for pitting transition into uniform corrosion induced by dezincification at the grain boundaries is proposed.

  10. 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.

  11. 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.

  12. Synthesis of CuNi/C and CuNi/γ-Al2O3 Catalysts for the Reverse Water Gas Shift Reaction

    Directory of Open Access Journals (Sweden)

    Maxime Lortie

    2015-01-01

    Full Text Available A new polyol synthesis method is described in which CuNi nanoparticles of different Cu/Ni atomic ratios were supported on both carbon and gamma-alumina and compared with Pt catalysts using the reverse water gas shift, RWGS, reaction. All catalysts were highly selective for CO formation. The concentration of CH4 was less than the detection limit. Cu was the most abundant metal on the CuNi alloy surfaces, as determined by X-ray photoelectron spectroscopy, XPS, measurements. Only one CuNi alloy catalyst, Cu50Ni50/C, appeared to be as thermally stable as the Pt/C catalysts. After three temperature cycles, from 400 to 700°C, the CO yield at 700°C obtained using the Cu50Ni50/C catalyst was comparable to that obtained using a Pt/C catalyst.

  13. Low temperature interdiffusion in Cu/Ni thin films

    International Nuclear Information System (INIS)

    Lefakis, H.; Cain, J.F.; Ho, P.S.

    1983-01-01

    Interdiffusion in Cu/Ni thin films was studied by means of Auger electron spectroscopy in conjunction with Ar + ion sputter profiling. The experimental conditions used aimed at simulating those of typical chip-packaging fabrication processes. The Cu/Ni couple (from 10 μm to 60 nm thick) was produced by sequential vapor deposition on fused-silica substrates at 360, 280 and 25 0 C in 10 - 6 Torr vacuum. Diffusion anneals were performed between 280 and 405 0 C for times up to 20 min. Such conditions define grain boundary diffusion in the regimes of B- and C-type kinetics. The data were analyzed according to the Whipple-Suzuoka model. Some deviations from the assumptions of this model, as occurred in the present study, are discussed but cannot fully account for the typical data scatter. The grain boundary diffusion coefficients were determined allowing calculation of respective permeation distances. (Auth.)

  14. CO2 activation on bimetallic CuNi nanoparticles

    Directory of Open Access Journals (Sweden)

    Natalie Austin

    2016-10-01

    Full Text Available Density functional theory calculations have been performed to investigate the structural, electronic, and CO2 adsorption properties of 55-atom bimetallic CuNi nanoparticles (NPs in core-shell and decorated architectures, as well as of their monometallic counterparts. Our results revealed that with respect to the monometallic Cu55 and Ni55 parents, the formation of decorated Cu12Ni43 and core-shell Cu42Ni13 are energetically favorable. We found that CO2 chemisorbs on monometallic Ni55, core-shell Cu13Ni42, and decorated Cu12Ni43 and Cu43Ni12, whereas, it physisorbs on monometallic Cu55 and core-shell Cu42Ni13. The presence of surface Ni on the NPs is key in strongly adsorbing and activating the CO2 molecule (linear to bent transition and elongation of C˭O bonds. This activation occurs through a charge transfer from the NPs to the CO2 molecule, where the local metal d-orbital density localization on surface Ni plays a pivotal role. This work identifies insightful structure-property relationships for CO2 activation and highlights the importance of keeping a balance between NP stability and CO2 adsorption behavior in designing catalytic bimetallic NPs that activate CO2.

  15. Effect of Heat Treatment Temperature on the Spectral Properties of Cu-Ni Coating.

    Science.gov (United States)

    Liu, Xiao-zhen; Shen, Qin-weii; Liu, Xiao-zhou; Chen, Jie; Zhu, Liang-wei; Qi, Jie

    2015-04-01

    Cu-Ni coatings were prepared on the surface of nickel by electrodeposition method, and Cu-Ni coatings were heat-treated in 25-900 °C. Heat-treated Cu-Ni coatings were characterized with scanning electron microscopy (SEM), energy dispersive x-ray analysis (EDAX) and X-ray diffraction (XRD) techniques, respectively. Effects of heat treatment temperature on the spectral properties of Cu-Ni coatings were studied. The surface of Cu-Ni coating is composed of the nodules. The nodules of Cu-Ni coating surface become smaller with the increase in heat treatment temperature in 25-600 °C. The nodules of Cu-Ni coating surface become smaller and the dividing line between the nodules becomes more blurred with the increase in heat treatment temperature in 600-900 °C. The contents of copper in Cu-Ni coating decrease from 82.52 at % to 78.30 at % with the increase in heat treatment temperature in the range of 25-900 °C; the contents of nickel in Cu-Ni coating increase from 17.48 at % to 21.70 at % with the increase in heat treatment temperature in the range of 25-900 °C. The crystal structure of Cu-Ni coating is Cu0:8lNi0.19 cubic crystal structure. The crystal structure of the CuO0.81Ni0.19 becomes more complete with the increase in heat treatment temperature in 25- 300 °C. Part of crystal structure of the Cu0.81AlNi0.19 can turn Cu0.8lNi0.19 cubic crystal structure into Cu3.8Ni cubic crystal structure, and is advantageous to Cu3.8Ni (311) and Cu0.81Ni0.19 (311) growth with the increase in heat treatment temperature in 600-900 °C.

  16. 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

    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...... of the absolute magnitude of the metal area. This work provides practical synthesis guidelines towards preparation of Cu-Ni alloy nanomaterials with different Cu/Ni ratios, and insight into the application of different in situ techniques for characterization of the alloy formation. Copyright © 2014 WILEY...

  17. Phase equilibria study and characterization of the alloys in the BiCu0.5Ni0.5 section of the Bi-Cu-Ni system

    Directory of Open Access Journals (Sweden)

    Marković Branislav

    2017-01-01

    Full Text Available The Bi-Cu-Ni system is a very significant, because its alloys belong to the group of potential Cu-Ni-based advanced lead-free solder materials for high temperature application. The results of phase equilibria investigation and characterization of the alloys selected in the Bi-Cu0.5Ni0.5 section from bismuth corner with molar ratio Cu:Ni = 1:1, are presented in this paper. The investigations were performed using different experimental methods - DTA, DSC, SEM-EDS, hardness and electrical conductivity measurements, while thermodynamic calculation was done according to the CALPHAD method using PANDAT software.

  18. Monodisperse and 1D Cross-Linked Multi-branched Cu @ Ni Core-Shell Particles Synthesized by Chemical Reduction

    Science.gov (United States)

    Hu, Hailong; Zhang, Dian; Yu, Weiming; Sugawara, Katsuyasu; Guo, Tailiang

    2014-07-01

    We report on a two-step wet chemical route for producing Cu@Ni core-shell particles with multiple needle-like branches on the surface. Using the usual synthesis process, urchin-like Ni shells were formed on the surface of spherical Cu cores and monodisperse particles were obtained. Under the direction of a static magnetic field, one-dimensional, well-aligned Cu@Ni particles were assembled through cross-linking the branched Ni shells. The monodisperse Cu@Ni particles show stable and uniform field electron emission, having a low turn-on field of 3.3 V/ μm and a large current density of 1 mA/cm2 under an applied field of about 5.33 V/ μm.

  19. Electrical conductivity and microstructure by Rietveld refinement of doped Cu-Ni powder alloys

    Energy Technology Data Exchange (ETDEWEB)

    Fambrini, A.S.; Monteiro, W.A.; Orrego, R.M.M.; Marques, I.M.; Carrio, Juan A.G., E-mail: jgcarrio@mackenzie.br, E-mail: iara_m_@hotmail.com [Universidade Presbiteriana Mackenzie (UPM/CCH), Sao Paulo, SP (Brazil). Centro de Ciencias e Humanidades. Dept. de Fisica

    2009-07-01

    This work presents a comparative study of microstructural and electrical properties of polycrystalline material from two different Cu-Ni alloys: Cu-Ni-Pt and Cu-Ni-Al. The first one of them was produced in electric furnace with voltaic arc and the other was produced by powder metallurgy. The microstructure of the samples was studied by optical microscopy, Vickers micro hardness and x rays powder diffraction. Their electrical conductivity was measured with a milliohmmeter Agilent (HP) 4338B. Refinements of the crystalline structure of the samples were performed by the Rietveld method, using the refinement program GSAS. The refinement results and Fourier differences calculations indicate that the copper matrix structure presents not significant distortions by the used amounts of the other metal atoms. In both cases a sequence of thermo mechanical treatments was developed with the intention of increasing the hardness maintaining the electrical conductivity of the alloys. The refinements also allowed a study of the dependence of the micro-structure and the thermo mechanical treatments of the samples. (author)

  20. Mechanical properties of highly textured Cu/Ni multilayers

    International Nuclear Information System (INIS)

    Liu, Y.; Bufford, D.; Wang, H.; Sun, C.; Zhang, X.

    2011-01-01

    We report on the synthesis of highly (1 1 1) and (1 0 0) textured Cu/Ni multilayers with individual layer thicknesses, h, varying from 1 to 200 nm. When, h, decreases to 5 nm or less, X-ray diffraction spectra show epitaxial growth of Cu/Ni multilayers. High resolution transmission electron microscopy studies show the coexistence of nanotwins and coherent layer interfaces in highly (1 1 1) textured Cu/Ni multilayers with smaller h. Hardnesses of multilayer films increase with decreasing h, approach a maximum at h of a few nanometers, and show softening thereafter at smaller h. The influence of layer interfaces as well as twin interfaces on strengthening mechanisms of multilayers and the formation of twins in Ni in multilayers are discussed.

  1. 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

  2. Effect of heat treatment on the physical properties of bimetallic doped catalyst, Cu-Ni/TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Bashiri, Robabeh, E-mail: noranimuti-mohamed@petronas.com.my; Sufian, Suriati [Chemical Engineering Dept. Universiti Teknologi PETRONAS, 31750 Tronoh, Perak (Malaysia); Mohamed, Norani Muti, E-mail: noranimuti-mohamed@petronas.com.my; Kait, Chong Fai, E-mail: chongfaikait@petronas.com.my [Fundamental and Applied Sciences Dept., Universiti Teknologi PETRONAS, 31750 Tronoh, Perak (Malaysia)

    2015-07-22

    Post heat treatment is critical for the doped semiconductor oxide in order to improve its photocatalytic performance. Thus work had been carried out to understand the effect of different calcination temperature (400, 450 and 500°C) on the physical properties of nanosized Cu-Ni/TiO{sub 2}Cu-Ni doped TiO{sub 2} nanoparticles prepared using a combined method of sol-gel and hydrothermal. The treated samples were characterized using Raman spectroscopy, Brunauer–Emmett–teller (BET) measurement, high resolution transmission electron microscopy (HRTEM), field-emission scanning electron microscopy (FESEM), and diffuse reflectance UV-Vis spectroscopy (DR-UV-Vis). Raman analysis showed that all samples displayed anatase (101) phase of TiO{sub 2}, which is in good agreement with the TEM results. BET data showed that all prepared Cu-Ni/TiO{sub 2} with different calcination temperature are mesoporous. SEM images displayed spherical particles with typical size of about 15 to 20 nm. UV-Vis spectra illustrated that the absorbance edge of all prepared Cu-Ni/TiO{sub 2} have extended to the visible region with bandgap energies (2-2.1 eV) less than the pure anatase TiO{sub 2} (3.2 eV). Calcination temperature of 450°C is considered to be the optimum as it converts the synthesized Cu-Ni/TiO{sub 2} sample to have smaller average particle size with higher surface area that lead to more absorbance in the visible region and lower bandgap energy.

  3. Effect of heat treatment on the physical properties of bimetallic doped catalyst, Cu-Ni/TiO2

    Science.gov (United States)

    Bashiri, Robabeh; Mohamed, Norani Muti; Kait, Chong Fai; Sufian, Suriati

    2015-07-01

    Post heat treatment is critical for the doped semiconductor oxide in order to improve its photocatalytic performance. Thus work had been carried out to understand the effect of different calcination temperature (400, 450 and 500°C) on the physical properties of nanosized Cu-Ni/TiO2Cu-Ni doped TiO2 nanoparticles prepared using a combined method of sol-gel and hydrothermal. The treated samples were characterized using Raman spectroscopy, Brunauer-Emmett-teller (BET) measurement, high resolution transmission electron microscopy (HRTEM), field-emission scanning electron microscopy (FESEM), and diffuse reflectance UV-Vis spectroscopy (DR-UV-Vis). Raman analysis showed that all samples displayed anatase (101) phase of TiO2, which is in good agreement with the TEM results. BET data showed that all prepared Cu-Ni/TiO2 with different calcination temperature are mesoporous. SEM images displayed spherical particles with typical size of about 15 to 20 nm. UV-Vis spectra illustrated that the absorbance edge of all prepared Cu-Ni/TiO2 have extended to the visible region with bandgap energies (2-2.1 eV) less than the pure anatase TiO2 (3.2 eV). Calcination temperature of 450°C is considered to be the optimum as it converts the synthesized Cu-Ni/TiO2 sample to have smaller average particle size with higher surface area that lead to more absorbance in the visible region and lower bandgap energy.

  4. Anomalous fast diffusion in Cu-NiFe nanolaminates.

    Energy Technology Data Exchange (ETDEWEB)

    Jankowski, Alan F. [Sandia National Laboratories (SNL-CA), Livermore, CA (United States). Energy Nanomaterials Dept.

    2017-09-01

    For this work, the decomposition of the one-dimensional composition wave in Cu-NiFe nanolaminate structures is examined using x-ray diffraction to assess the kinetics of phase decomposition. The anomalously high diffusivity value found for long-term aging at room temperature is attributed to the inherent nanostructure that features paths for short-circuit diffusion in nanolaminates as attributed to interlayer grain boundaries.

  5. Hydrographic parameters and distribution of dissolved Cu, Ni, Zn and nutrients near Jeddah desalination plant

    Directory of Open Access Journals (Sweden)

    Fallatah Mohammad M.

    2018-04-01

    Full Text Available The development of safe desalination plants with low environmental impact is as important an issue as the supply of drinking water. The desalination plant in Jeddah (Saudi Arabia, Red Sea coast produces freshwater from seawater by multi-stage flash distillation (MSFD and reverse osmosis (RO. The process produces brine as by-product, which is dumped into the sea. The aim of this study was to assess the impact of Jeddah desalination plant on the coastal water in the nearby of the plant. Total concentrations of dissolved Cu, Ni, Zn and nutrients in several locations around the plant were analyzed by cathodic stripping voltammetry. The average levels of dissolved Cu, Ni, and Zn on surface in the sampling locations were 15.02, 11.02, and 68.03 nM respectively, whereas the levels at the seafloor near the discharging point were much higher. Distribution of temperature, salinity, nutrients and dissolved oxygen were quite normal both on surface and in depth.

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

    Science.gov (United States)

    Bustam, Mohamad Azmi; Chong, Fai Kait; Man, Zakaria B.; Khan, Muhammad Saqib; Shariff, Azmi M.

    2014-01-01

    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. PMID:25105158

  7. 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.

  8. Hierarchical Structured Cu/Ni/TiO2Nanocomposites as Electrodes for Lithium-Ion Batteries.

    Science.gov (United States)

    Yue, Yuan; Juarez-Robles, Daniel; Chen, Yan; Ma, Lian; Kuo, Winson C H; Mukherjee, Partha; Liang, Hong

    2017-08-30

    The electrochemical performance of anodes made of transition metal oxides (TMOs) in lithium-ion batteries (LIBs) often suffers from their chemical and mechanical instability. In this research, a novel electrode with a hierarchical current collector for TMO active materials is successfully fabricated. It consists of porous nickel as current collector on a copper substrate. The copper has vertically aligned microchannels. Anatase titanium dioxide (TiO 2 ) nanoparticles of ∼100 nm are directly synthesized and cast on the porous Ni using a one-step process. Characterization indicates that this electrode exhibits excellent performance in terms of capacity, reliable rate, and long cyclic stability. The maximum insertion coefficient for the reaction product of Li x TiO 2 is ∼0.85, a desirable value as an anode of LIBs. Cross-sectional SEM and EDS analysis confirmed the uniform and stable distribution of nanosized TiO 2 nanoparticles inside the Ni microchannels during cycling. This is due to the synergistic effect of nano-TiO 2 and the hierarchical Cu/Ni current collector. The advantages of the Cu/Ni/TiO 2 anode include enhanced activity of electrochemical reactions, shortened lithium ion diffusion pathways, ultrahigh specific surface area, effective accommodation of volume changes of TiO 2 nanoparticles, and optimized routes for electrons transport.

  9. 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.

  10. 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 ...

  11. Assessment of Pb, Zn, Cu, Ni and Cr in vegetables grown around Zanjan

    Directory of Open Access Journals (Sweden)

    A. Afshari

    2017-05-01

    Full Text Available This study was conducted aimed to assess the potential risk of heavy metals on human health resulting from consumption of vegetables. To this end, the vegetables grown around town and industrial center of Zanjan were sampled randomly. Plant samples were digested using hydrochloric acid (HCL 2 M and concentration of elements (Pb, Zn, Cu, Ni and Cr were recorded by atomic absorption. Obtained means of heavy metals in all vegetables (N= 32 for Zn, Pb, Cu, Ni and Cr is 98.8, 31.9, 19.3, 4.4 and 2.3 mg/kg, respectively. The highest amount of metal pollution index (MPI in the basil and the lowest was observed in the garden cress (respectively 16.46 and 4.88. Daily intake (EDI for zinc, copper and chromium in all age groups was lower than the provisional tolerable daily intake (PTDI. This amount for nickel was 2, 1.6 and 1.3 %, and for Pb 28.1, 22 and 19 % higher than PTDI in children, adults and seniors, respectively. The potential risk (THQ was calculated in all age groups as Pb>>Cu>Zn>Ni>Cr. The potential risks (THQ of chromium, nickel and zinc were calculated lower than 1, for copper a bit more of 1 and for lead much higher than 1. Health index (HI for children, adults and the elderly was estimated 31.331, 24.58 and 21.14, respectively, with the largest contribution of the lead (89.7%.

  12. Bimetallic Cu-Ni nanoparticles supported on activated carbon for catalytic oxidation of benzyl alcohol

    Science.gov (United States)

    Kimi, Melody; Jaidie, Mohd Muazmil Hadi; Pang, Suh Cem

    2018-01-01

    A series of bimetallic copper-nickel (CuNix, x = 0.1, 0.2, 0.5 and 1) nanoparticles supported on activated carbon (AC) were prepared by deposition-precipitation method for the oxidation of benzyl alcohol to benzaldehyde using hydrogen peroxide as oxidising agent. Analyses by means of X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) confirmed that Cu and Ni was successfully added on the surface of activated carbon. CuNi1/AC showed the best catalytic activity for the oxidation of benzyl alcohols to the corresponding aldehyde within a short reaction period at 80 °C. The catalytic performance is significantly enhanced by the addition of equal amount of Ni as compared to the monometallic counterpart. This result indicates the synergistic effect between Ni and Cu particles in the catalytic oxidation reaction.

  13. Composition pathway in Fe-Cu-Ni alloy during coarsening

    Science.gov (United States)

    Mukherjee, Rajdip; Choudhury, Abhik; Nestler, Britta

    2013-10-01

    In this work the microstructure evolution for a two phase Fe-Cu-Ni ternary alloy is studied in order to understand the kinetic composition paths during coarsening of precipitates. We have employed a quantitative phase-field model utilizing the CALPHAD database to simulate the temporal evolution of a multi-particle system in a two-dimensional domain. The paths for the far-field matrix and for precipitate average compositions obtained from simulation are found to be rectilinear. The trends are compared with the corresponding sharp interface theory, in the context of an additional degree of freedom for determining the interface compositions due to the Gibbs-Thomson effect in a ternary alloy.

  14. Acute Toxicity of Ternary Cd-Cu-Ni and Cd-Ni-Zn Mixtures to Daphnia magna: Dominant Metal Pairs Change along a Concentration Gradient.

    Science.gov (United States)

    Traudt, Elizabeth M; Ranville, James F; Meyer, Joseph S

    2017-04-18

    Multiple metals are usually present in surface waters, sometimes leading to toxicity that currently is difficult to predict due to potentially non-additive mixture toxicity. Previous toxicity tests with Daphnia magna exposed to binary mixtures of Ni combined with Cd, Cu, or Zn demonstrated that Ni and Zn strongly protect against Cd toxicity, but Cu-Ni toxicity is more than additive, and Ni-Zn toxicity is slightly less than additive. To consider multiple metal-metal interactions, we exposed D. magna neonates to Cd, Cu, Ni, or Zn alone and in ternary Cd-Cu-Ni and Cd-Ni-Zn combinations in standard 48 h lethality tests. In these ternary mixtures, two metals were held constant, while the third metal was varied through a series that ranged from nonlethal to lethal concentrations. In Cd-Cu-Ni mixtures, the toxicity was less than additive, additive, or more than additive, depending on the concentration (or ion activity) of the varied metal and the additivity model (concentration-addition or independent-action) used to predict toxicity. In Cd-Ni-Zn mixtures, the toxicity was less than additive or approximately additive, depending on the concentration (or ion activity) of the varied metal but independent of the additivity model. These results demonstrate that complex interactions of potentially competing toxicity-controlling mechanisms can occur in ternary-metal mixtures but might be predicted by mechanistic bioavailability-based toxicity models.

  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. Enthalpy of mixing of liquid Ni-Zr and Cu-Ni-Zr alloys

    International Nuclear Information System (INIS)

    Witusiewicz, V.T.; Sommer, F.

    2000-01-01

    Since the Al-Cu-Ni-Zr system is a basis for the production of bulk amorphous materials by rapid solidification techniques from the liquid state, it is of great scientific interest to determine the partial and the integral thermodynamic functions of liquid and undercooled liquid alloys. Such data, as was pointed out previously, are important in order to understand their extremely good glass-forming ability in multicomponent metallic systems as well as for processing improvements. In order to measure the thermodynamic properties of the Al-Cu-Ni-Zr quaternary, it is necessary to have reliable thermochemical data for its constituent canaries and ternaries first. In a series of articles, the authors have reported in detail the thermodynamic properties of liquid Al-Cu, Al-Ni, Cu-Ni, Cu-Zr, Al-Zr, Al-Cu-Ni, and Al-Cu-Zr alloys. This article deals with the direct calorimetric measurements of the partial and the integral enthalpies of mixing of liquid Ni-Zr and Cu-Ni-Zr alloys and the heat capacity of liquid Ni 26 Zr 74 . In a subsequent article, the authors will present similar data for the liquid ternary Al-Ni-Zr and for the liquid quaternary Al-Cu-Ni-Zr alloys

  17. Effect of chemical etching on the Cu/Ni metallization of poly (ether ether ketone)/carbon fiber composites

    International Nuclear Information System (INIS)

    Di Lizhi; Liu Bin; Song Jianjing; Shan Dan; Yang Dean

    2011-01-01

    Poly(ether ether ketone)/carbon fiber composites (PEEK/Cf) were chemical etched by Cr 2 O 3 /H 2 SO 4 solution, electroless plated with copper and then electroplated with nickel. The effects of chemical etching time and temperature on the adhesive strength between PEEK/Cf and Cu/Ni layers were studied by thermal shock method. The electrical resistance of some samples was measured. X-ray photoelectron spectroscopy (XPS) was used to analyze the surface composition and functional groups. Scanning electron microscopy (SEM) was performed to observe the surface morphology of the composite, the chemical etched sample, the plated sample and the peeled metal layer. The results indicated that C=O bond increased after chemical etching. With the increasing of etching temperature and time, more and more cracks and partially exposed carbon fibers appeared at the surface of PEEK/Cf composites, and the adhesive strength increased consequently. When the composites were etched at 60 deg. C for 25 min and at 70-80 deg. C for more than 15 min, the Cu/Ni metallization layer could withstand four thermal shock cycles without bubbling, and the electrical resistivity of the metal layer of these samples increased with the increasing of etching temperature and time.

  18. Effect of chemical etching on the Cu/Ni metallization of poly (ether ether ketone)/carbon fiber composites

    Energy Technology Data Exchange (ETDEWEB)

    Di Lizhi; Liu Bin [Tianjin Medical College, Tianjin 300222 (China); Song Jianjing; Shan Dan [School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Yang Dean, E-mail: dayang@tju.edu.cn [School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China)

    2011-02-15

    Poly(ether ether ketone)/carbon fiber composites (PEEK/Cf) were chemical etched by Cr{sub 2}O{sub 3}/H{sub 2}SO{sub 4} solution, electroless plated with copper and then electroplated with nickel. The effects of chemical etching time and temperature on the adhesive strength between PEEK/Cf and Cu/Ni layers were studied by thermal shock method. The electrical resistance of some samples was measured. X-ray photoelectron spectroscopy (XPS) was used to analyze the surface composition and functional groups. Scanning electron microscopy (SEM) was performed to observe the surface morphology of the composite, the chemical etched sample, the plated sample and the peeled metal layer. The results indicated that C=O bond increased after chemical etching. With the increasing of etching temperature and time, more and more cracks and partially exposed carbon fibers appeared at the surface of PEEK/Cf composites, and the adhesive strength increased consequently. When the composites were etched at 60 deg. C for 25 min and at 70-80 deg. C for more than 15 min, the Cu/Ni metallization layer could withstand four thermal shock cycles without bubbling, and the electrical resistivity of the metal layer of these samples increased with the increasing of etching temperature and time.

  19. Formation of Ti--Zr--Cu--Ni bulk metallic glasses

    International Nuclear Information System (INIS)

    Lin, X.H.; Johnson, W.L.

    1995-01-01

    Formation of bulk metallic glass in quaternary Ti--Zr--Cu--Ni alloys by relatively slow cooling from the melt is reported. Thick strips of metallic glass were obtained by the method of metal mold casting. The glass forming ability of the quaternary alloys exceeds that of binary or ternary alloys containing the same elements due to the complexity of the system. The best glass forming alloys such as Ti 34 Zr 11 Cu 47 Ni 8 can be cast to at least 4-mm-thick amorphous strips. The critical cooling rate for glass formation is of the order of 250 K/s or less, at least two orders of magnitude lower than that of the best ternary alloys. The glass transition, crystallization, and melting behavior of the alloys were studied by differential scanning calorimetry. The amorphous alloys exhibit a significant undercooled liquid region between the glass transition and first crystallization event. The glass forming ability of these alloys, as determined by the critical cooling rate, exceeds what is expected based on the reduced glass transition temperature. It is also found that the glass forming ability for alloys of similar reduced glass transition temperature can differ by two orders of magnitude as defined by critical cooling rates. The origins of the difference in glass forming ability of the alloys are discussed. It is found that when large composition redistribution accompanies crystallization, glass formation is enhanced. The excellent glass forming ability of alloys such as Ti 34 Zr 11 Cu 47 Ni 8 is a result of simultaneously minimizing the nucleation rate of the competing crystalline phases. The ternary/quaternary Laves phase (MgZn 2 type) shows the greatest ease of nucleation and plays a key role in determining the optimum compositions for glass formation. copyright 1995 American Institute of Physics

  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. 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.

  2. Mixtures of Cu, Ni, and Zn act mostly noninteractively on Pseudokirchneriella subcapitata growth in natural waters.

    Science.gov (United States)

    Van Regenmortel, Tina; De Schamphelaere, Karel A C

    2018-02-01

    Freshwater biota are usually exposed to mixtures of different metals in the environment, which raises concern because risk-assessment procedures for metals are still mainly based on single-metal toxicity. Because microalgae are primary producers and therefore at the base of the food web, it is of utmost importance to understand the effects of metal mixtures on these organisms. Most studies that have investigated the combined interactive effects of mixtures on microalgae performed tests in only one specific water. The objective of the present study was to test if combined effects of mixtures to Pseudokirchneriella subcapitata were the same or different across natural waters showing diverse water-chemistry characteristics. This was done by performing experiments with ternary Cu-Ni-Zn mixtures in 3 natural waters and with binary Cu-Ni mixtures in 5 natural waters. We showed that the ternary mixture acted noninteractively on algal growth, except in one water in which the mixture acted antagonistically. We suggest that a low-cationic competition situation in the latter water could be the reason for the antagonistic interaction between the metals. On the other hand, the binary mixture acted noninteractively on algal growth in all tested waters. We showed that both the concentration addition and independent action models can serve as accurate models for toxicity of ternary Cu-Ni-Zn and binary Cu-Ni mixtures to P. subcapitata in most cases and as protective models in all cases. In addition, we developed a metal mixture bioavailability model, by combining the independent action model and the single-metal bioavailability models, that can be used to predict Cu-Ni-Zn and Cu-Ni toxicity to P. subcapitata as a function of metal concentration and water characteristics. Environ Toxicol Chem 2018;37:587-598. © 2017 SETAC. © 2017 SETAC.

  3. Polycrystalline oxides formation during transient oxidation of (001) Cu-Ni binary alloys studied by in situ TEM and XRD

    International Nuclear Information System (INIS)

    Yang, J.C.; Li, Z.Q.; Sun, L.; Zhou, G.W.; Eastman, J.A.; Fong, D.D.; Fuoss, P.H.; Baldo, P.M.; Rehn, L.E.; Thompson, L.J.

    2009-01-01

    The nucleation and growth of Cu 2 O and NiO islands due to oxidation of Cu x Ni 1-x (001) films were monitored, at various temperatures, by in situ ultra-high vacuum (UHV) transmission electron microscopy (TEM) and in situ synchrotron X-ray diffraction (XRD). In remarkable contrast to our previous observations of Cu and Cu-Au oxidation, irregular-shaped polycrystalline oxide islands formed with respect to the Cu-Ni alloy film, and an unusual second oxide nucleation stage was noted. In situ XRD experiments revealed that NiO formed first epitaxially, then other orientations appeared, and finally polycrystalline Cu 2 O developed as the oxidation pressure was increased. The segregation of Ni and Cu towards or away, respectively, from the alloy surface during oxidation could disrupt the surface and cause polycrystalline oxide formation.

  4. Deformation-induced nanoscale mixing reactions in Cu/Ni and Ag/Pd multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z.; Perepezko, J. H., E-mail: perepezk@engr.wisc.edu [Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509 University Avenue, Madison, Wisconsin 53706 (United States)

    2013-11-04

    During the repeated cold rolling of Cu/Ni and Ag/Pd multilayers, a solid solution forms at the interfaces as nanoscale layer structure with a composition that replicates the overall multilayer composition. The interfacial mixing behavior was investigated by means of X-ray diffraction and scanning transmission electron microscopy. During deformation induced reaction, the intermixing behavior of the Cu/Ni and Ag/Pd multilayers is in contrast to thermally activated diffusion behavior. This distinct behavior can provide new kinetic pathways and offer opportunities for microstructure control that cannot be achieved by thermal processing.

  5. 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)

  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. 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.

  8. Program for the surface muon spectra calculation

    International Nuclear Information System (INIS)

    Arkatov, Yu.M.; Voloshchuk, V.I.; Zolenko, V.A.; Prokhorets, I.M.; Soldatov, S.A.

    1987-01-01

    Program for the ''surface'' muon spectrum calculation is described. The algorithm is based on simulation of coordinates of π-meson birth point and direction of its escape from meson-forming target (MFT) according to angular distribution with the use of Monte Carlo method. Ionization losses of π-(μ)-mesons in the target are taken into account in the program. Calculation of ''surface'' muon spectrum is performed in the range of electron energies from 150 MeV up to 1000 MeV. Spectra of π-mesons are calculated with account of ionization losses in the target and without it. Distributions over lengths of π-meson paths in MFT and contribution of separate sections of the target to pion flux at the outlet of meson channel are calculated as well. Meson-forming target for calculation can be made of any material. The program provides for the use of the MFT itself in the form of photon converter or photon converter is located in front of the target. The program is composed of 13 subprograms; 2 of them represent generators of pseudorandom numbers, distributed uniformly in the range from 0 up to 1, and numbers with Gauss distribution. Example of calculation for copper target of 3 cm length, electron beam current-1 μA, energy-300 MeV is presented

  9. 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.

  10. Studies of the development and characterization of the Cu-Ni-Pt and Cu-Ni-Sn alloys for electro-electronic uses

    International Nuclear Information System (INIS)

    Silva, Luis Carlos Elias da

    2006-01-01

    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)

  11. 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.

  12. Influence of Ni Solute segregation on the intrinsic growth stresses in Cu(Ni) thin films

    International Nuclear Information System (INIS)

    Kaub, T.M.; Felfer, P.; Cairney, J.M.; Thompson, G.B.

    2016-01-01

    Using intrinsic solute segregation in alloys, the compressive stress in a series of Cu(Ni) thin films has been studied. The highest compressive stress was noted in the 5 at.% Ni alloy, with increasing Ni concentration resulting in a subsequent reduction of stress. Atom probe tomography quantified Ni's Gibbsian interfacial excess in the grain boundaries and confirmed that once grain boundary saturation is achieved, the compressive stress was reduced. This letter provides experimental support in elucidating how interfacial segregation of excess adatoms contributes to the post-coalescence compressive stress generation mechanism in thin films. - Graphical abstract: Cu(Ni) film stress relationship with Ni additions. Atom probe characterization confirms solute enrichment in the boundaries, which was linked to stress response.

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

    International Nuclear Information System (INIS)

    Yang, Mujin; Wang, Cuiping; Yang, Shuiyuan; Shi, Zhan; Han, Jiajia; Liu, Xingjun

    2017-01-01

    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 7 Ni 10 , ZrNi, ZrNi 5 , Zr 14 Cu 51 , and Zr 2 Cu 9 , show a remarkable ternary solubility. A new ternary compound named τ 3 (Zr 31.1-30.7 . Cu 28.5-40.3 Ni 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.

  14. 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...... 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....... fluctuations and the harsh chloride environment cause fatigue and corrosion problems, respectively. A failure of the tubes will trigger an instantaneous shutdown of the engine. Thus, the paper will focus on a model for fatigue life estimation of the CuNi10 material. In the current case of a ship engine...

  15. Autoradiographical Detection of Tritium in Cu-Ni Alloy by Scanning Electron Microscopy

    OpenAIRE

    高安, 紀; 中野, 美樹; 竹内, 豊三郎

    1981-01-01

    The autoradiograph of tritium dispersed in Cu-Ni alloy sheet by 6Li(n,α)3H reaction was obtained by a scanning electron microscope. Prior to the irradiation of neutrons 6Li was deposited on the sheet by evaporation. The liquid emulsion, Fuji-ER, was used in this study. The distribution of tritium was detected by the dispersion of silver grains remaining in the emulsion after the development was carried out.

  16. 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 traffic 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.

  17. 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)

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

    International Nuclear Information System (INIS)

    Owsianiak, Mikołaj; Holm, Peter E.; Fantke, Peter; Christiansen, Karen S.; Borggaard, Ole K.; Hauschild, Michael Z.

    2015-01-01

    Metal exposure to terrestrial organisms is influenced by the reactivity of the solid-phase metal pool. This reactivity is thought to depend on the type of emission source, on aging mechanisms that are active in the soil, and on ambient conditions. Our work shows, that when controlling for soil pH 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 the influence of aging time on the reactivity of metals from anthropogenic sources in soils. Thus, for calculating comparative toxicity potentials of man-made metal contaminations in soils, we recommend using time-horizon independent accessibility factors derived from source-specific reactive fractions. - Highlights: • We found an effect of source on reactivity of anthropogenic metals in soils. • The influence of aging on reactivity of anthropogenic metals was not consistent. • We recommend including source and disregarding aging in calculation of CTPs values. - Improving current life cycle inventory (LCI) and life cycle impact assessment (LCIA) practice in terrestrial ecotoxicity assessment of metals.

  19. Simulation of the microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys by atomic kinetic monte Carlo model based on ab initio data

    International Nuclear Information System (INIS)

    Vincent, E.; Domain, C.; Vincent, E.; Becquart, C.S.

    2008-01-01

    Full text of publication follows. The embrittlement and the hardening of pressure vessel steels under radiation has been correlated with the presence solutes such as Cu, Ni, Mn and Si. Indeed it has been observed that under irradiation, these solutes tend to gather to form more or less dilute clusters. The interactions of these solutes with radiation induced point defects thus need to be characterised properly in order to understand the elementary mechanisms behind the formation of these clusters. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects (vacancies as well as interstitials) with solute atoms in dilute FeX alloys (X Cu, Mn, Ni or Si) in order to build a database used to parameterize an atomic kinetic Monte Carlo model. The model has been applied to simulate thermal ageing as well as irradiation conditions in dilute Fe-CuNiMnSi alloys. Results obtained with this model will be presented. (authors)

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

    OpenAIRE

    Guerrero, Miguel; Zhang, Jin; Altube, Ainhoa; Garc?a-Lecina, Eva; Roldan, M?nica; Bar?, Maria Dolors; Pellicer, Eva; Sort, Jordi

    2016-01-01

    Abstract 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 ...

  1. Use of CuNi/YSZ and CuNi/SDC Catalysts for the Reverse Water Gas Shift Reaction

    Directory of Open Access Journals (Sweden)

    Maxime Lortie

    2015-01-01

    Full Text Available Cu50Ni50 nanoparticles were synthesized using a modified polyol method and deposited on samarium-doped ceria, SDC, and yttria-stabilized zirconia, YSZ, supports to form reverse water-gas shift, RWGS, catalysts. The best CO yields, obtained with the Cu50Ni50/SDC catalyst, were about 90% of the equilibrium CO yields. In contrast CO yields using Pt/SDC catalysts were equal to equilibrium CO yields at 700°C. Catalyst selectivity to CO was 100% at hydrogen partial pressures equal to CO2 partial pressures, 1 kPa, and decreased as methane was formed when the hydrogen partial pressure was 2 kPa or greater. The reaction results were explained using a combination of Eley-Rideal and Langmuir-Hinshelwood mechanisms that involved adsorption on the metal surface and the concentration of oxygen vacancies in the support. Finally the Cu50Ni50/SDC catalyst was found to be thermally stable for 48 hours at 600/700°C.

  2. Screening of various types of lignin products for biosorption of heavy metals (Cu, Ni, Zn)

    Energy Technology Data Exchange (ETDEWEB)

    Gouda, H. [Nile Research Inst., National Water Research Center, El Qanater (Egypt)

    2000-07-01

    This paper discussed the need to develop new technologies and approaches to meet strict environmental legislation and standards regarding the discharge of heavy metals to the environment by industry. A study was conducted to determine the feasibility of using different lignin materials for heavy metal removal using the BioElecDetox process. This process uses an unique combination of existing water and wastewater equipment and technology. The heavy metal removal efficiencies of grape stalks, pine bark, larch bark, pine sawdust, broccoli stems, and paper pulp were tested for their biosorption capacity, sedimentation, desorption and recycling for single solutions of copper, nickel and zinc (Cu, Ni and Zn respectively). Results showed that the grape stalk was the best biosorbent among the biomasses examined for Cu, Ni and Zn ions from single solution. The biomass biosorption capacity was determined using the Langmuir equation. Pine bark also gave good results and was considered to be the second best biosorbent. The biosorption for single metal solution was high for all metals. Biomass recycling had no impact on the efficiency of biosorption. It was recommended that future experiments should be conducted for industrial effluent using different biomasses at laboratory scale for the BioElecDetox process. 5 refs., 1 tab., 2 figs.

  3. Magnetic susceptibility, specific heat and magnetic structure of CuNi2(PO4)2

    International Nuclear Information System (INIS)

    Escobal, Jaione; Pizarro, Jose L.; Mesa, Jose L.; Larranaga, Aitor; Fernandez, Jesus Rodriguez; Arriortua, Maria I.; Rojo, Teofilo

    2006-01-01

    The CuNi 2 (PO 4 ) 2 phosphate has been synthesized by the ceramic method at 800 deg. C in air. The crystal structure consists of a three-dimensional skeleton constructed from MO 4 (M II =Cu and Ni) planar squares and M 2 O 8 dimers with square pyramidal geometry, which are interconnected by (PO 4 ) 3- oxoanions with tetrahedral geometry. The magnetic behavior has been studied on powdered sample by using susceptibility, specific heat and neutron diffraction data. The bimetallic copper(II)-nickel(II) orthophosphate exhibits a three-dimensional magnetic ordering at, approximately, 29.8 K. However, its complex crystal structure hampers any parametrization of the J-exchange parameter. The specific heat measurements exhibit a three-dimensional magnetic ordering (λ-type) peak at 29.5 K. The magnetic structure of this phosphate shows ferromagnetic interactions inside the Ni 2 O 8 dimers, whereas the sublattice of Cu(II) ions presents antiferromagnetic couplings along the y-axis. The change of the sign in the magnetic unit-cell, due to the [1/2, 0, 1/2] propagation vector determines a purely antiferromagnetic structure. - Graphical abstract: Magnetic structure of CuNi2(PO4)2

  4. Zr-Cu-Ni-Al bulk metallic glasses with superhigh glass-forming ability

    International Nuclear Information System (INIS)

    Sun, Y.J.; Qu, D.D.; Huang, Y.J.; Liss, K.-D.; Wei, X.S.; Xing, D.W.; Shen, J.

    2009-01-01

    Zr-Cu-Ni-Al quaternary amorphous alloy compositions with varying glass-forming ability are developed by an efficient method of proportional mixing of binary eutectics. The critical diameter of the glassy sample is improved from 6 mm for Zr 53 Cu 18.7 Ni 12 Al 16.3 to 14 mm for Zr 50.7 Cu 28 Ni 9 Al 12.3 by straightforwardly adjusting the eutectic unit's coefficients. The drastic improvement in GFA is attributed to balancing the chemical affinities of the Zr, Cu, Ni and Al components in the melt prior to solidification which makes the precipitation of competing crystalline phases more difficult. As the glass-forming ability increases, the concentration of Cu in the alloys exhibits a same trend. Based on synchrotron radiation high-energy X-ray diffraction analysis and Miracle's structural model, it is envisioned that the substitution of additional Cu atoms for Zr atoms in the investigated alloys stabilizes the efficient cluster packing structure of the amorphous alloys, leading to the pronounced increase in their glass-forming ability

  5. 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.

  6. The isothermal section (500 C) of the Gd-Cu-Ni ternary phase diagram

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Huaiying [Guangxi Univ., Nanning (China). Mater. Sci. Inst.; Zhuang Yinghong [Guangxi Univ., Nanning (China). Mater. Sci. Inst.; Gu Zhengfei [Guilin Electrical Equipment Scientific Research Institute, Guilin (China)

    1995-04-15

    The isothermal section (500 C) of the Gd-Cu-Ni ([Gd]{<=}33.3 at.%) ternary phase diagram was determined using differential thermal analysis, optical microscopy, X-ray diffraction and electron microprobe techniques. This partial isothermal section consists of 12 single-phase regions, 24 two-phase regions and 12 three-phase regions. The 12 single-phase regions include one ternary compound (Gd(Cu{sub 1-x}Ni{sub x}){sub 3}, x=0.2-0.46), four Gd-Cu compounds (GdCu{sub 2}, Gd{sub 2}Cu{sub 9}, GdCu{sub 5}, GdCu{sub 6}), six Gd-Ni compounds (GdNi{sub 2}, GdNi{sub 3}, Gd{sub 2}Ni{sub 7}, GdNi{sub 4}, GdNi{sub 5}, Gd{sub 2}Ni{sub 17}) and the {alpha}-(Cu,Ni) solid solution. ((orig.))

  7. 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)

  8. 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.

  9. The influence of the marine aerobic Pseudomonas strain on the corrosion of 70/30 Cu-Ni alloy

    International Nuclear Information System (INIS)

    Yuan, S.J.; Choong, Amy M.F.; Pehkonen, S.O.

    2007-01-01

    A comparative study of the corrosion behavior of the 70/30 Cu-Ni alloy in a nutrient-rich simulated seawater-based nutrient-rich medium in the presence and the absence of a marine aerobic Pseudomonas bacterium was carried out by electrochemical experiments, microscopic methods and X-ray photoelectron spectroscopy (XPS). The results of Tafel plot measurements showed the noticeable increase in the corrosion rate of the alloy in the presence of the Pseudomonas bacteria as compared to the corresponding control samples. The E1S data demonstrated that the charge transfer resistance, R ct , and the resistance of oxide film, R f , gradually increased with time in the abiotic medium; whereas, both of them dramatically decreased with time in the biotic medium inoculated with the Pseudomonas, indicative of the acceleration of corrosion rates of the alloy. The bacterial cells preferentially attached themselves to the alloy surface to form patchy or blotchy biofilms, as observed by fluorescent microscopy (FM). Scanning electron microscopy (SEM) images revealed the occurrence of micro-pitting corrosion underneath the biofilms on the alloy surface after the biofilm removal. XPS studies presented the evolution of the passive film on the alloy surface with time in the presence and the absence of the Pseudomonas bacteria under experimental conditions, and further revealed that the presence of the Pseudomonas cells and its extra-cellular polymers (EPS) on the alloy surface retarded the formation process or impaired the protective nature of the oxide film. Furthermore, XPS results verified the difference in the chelating functional groups between the conditioning layers and the bacterial cells and the EPS in the biofilms, which was believed to connect with the loss of the passivity of the protective oxide film

  10. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2007-01-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented

  11. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe CuNiMnSi alloys

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2007-02-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented.

  12. 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...

  13. 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...

  14. Cu--Ni--Fe anode for use in aluminum producing electrolytic cell

    Energy Technology Data Exchange (ETDEWEB)

    Bergsma, S. Craig; Brown, Craig W.; Bradford, Donald R; Barnett, Robert J.; Mezner, Michael B.

    2006-07-18

    A method of producing aluminum in an electrolytic cell containing alumina dissolved in an electrolyte, the method comprising the steps of providing a molten salt electrolyte at a temperature of less than 900.degree. C. having alumina dissolved therein in an electrolytic cell having a liner for containing the electrolyte, the liner having a bottom and walls extending upwardly from said bottom. A plurality of non-consumable Cu--Ni--Fe anodes and cathodes are disposed in a vertical direction in the electrolyte, the cathodes having a plate configuration and the anodes having a flat configuration to compliment the cathodes. The anodes contain apertures therethrough to permit flow of electrolyte through the apertures to provide alumina-enriched electrolyte between the anodes and the cathodes. Electrical current is passed through the anodes and through the electrolyte to the cathodes, depositing aluminum at the cathodes and producing gas at the anodes.

  15. 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.

  16. Incorporation of trace elements in Portland cement clinker: Thresholds limits for Cu, Ni, Sn or Zn

    International Nuclear Information System (INIS)

    Gineys, N.; Aouad, G.; Sorrentino, F.; Damidot, D.

    2011-01-01

    This paper aims at defining precisely, the threshold limits for several trace elements (Cu, Ni, Sn or Zn) which correspond to the maximum amount that could be incorporated into a standard clinker whilst reaching the limit of solid solution of its four major phases (C 3 S, C 2 S, C 3 A and C 4 AF). These threshold limits were investigated through laboratory synthesised clinkers that were mainly studied by X-ray Diffraction and Scanning Electron Microscopy. The reference clinker was close to a typical Portland clinker (65% C 3 S, 18% C 2 S, 8% C 3 A and 8% C 4 AF). The threshold limits for Cu, Ni, Zn and Sn are quite high with respect to the current contents in clinker and were respectively equal to 0.35, 0.5, 0.7 and 1 wt.%. It appeared that beyond the defined threshold limits, trace elements had different behaviours. Ni was associated with Mg as a magnesium nickel oxide (MgNiO 2 ) and Sn reacted with lime to form a calcium stannate (Ca 2 SnO 4 ). Cu changed the crystallisation process and affected therefore the formation of C 3 S. Indeed a high content of Cu in clinker led to the decomposition of C 3 S into C 2 S and of free lime. Zn, in turn, affected the formation of C 3 A. Ca 6 Zn 3 Al 4 O 15 was formed whilst a tremendous reduction of C 3 A content was identified. The reactivity of cements made with the clinkers at the threshold limits was followed by calorimetry and compressive strength measurements on cement paste. The results revealed that the doped cements were at least as reactive as the reference cement.

  17. Molecular dynamics calculation of the surface tension of aluminum nanodrops

    International Nuclear Information System (INIS)

    Gubin, A.S.; Botyachkova, A.I.; Dubrovskij, A.V.

    2012-01-01

    A method has been proposed for calculating the surface tension coefficient of liquid drops. The density and normal and tangential components of the stress tensor have been calculated as functions of the distance to the center of a nanodrop [ru

  18. 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...... 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 investigatedthe physical and mechanical properties of the Hycon 3HPTM alloy both before and after neutron...

  19. Giant magnetoimpedance effect in sputtered single layered NiFe film and meander NiFe/Cu/NiFe film

    International Nuclear Information System (INIS)

    Chen, L.; Zhou, Y.; Lei, C.; Zhou, Z.M.; Ding, W.

    2010-01-01

    Giant magnetoimpedance (GMI) effect on NiFe thin film is very promising due to its application in developing the magnetic field sensors with highly sensitivity and low cost. In this paper, the single layered NiFe thin film and NiFe/Cu/NiFe thin film with a meander structure are prepared by the MEMS technology. The influences of sputtering parameters, film structure and conductor layer width on GMI effect in NiFe single layer and meander NiFe/Cu/NiFe film are investigated. Maximum of the GMI ratio in single layer and sandwich film is 5% and 64%, respectively. The results obtained are useful for developing the high-performance magnetic sensors based on NiFe thin film.

  20. Selection of the Composition with High Glass Forming Ability in Zr-Cu-Ni-Al Bulk Metallic Glasses

    Directory of Open Access Journals (Sweden)

    Yajuan Sun

    2014-01-01

    Full Text Available Three new Zr-Cu-Ni-Al bulk metallic glasses were developed through appropriate mixing of three binary eutectics Zr38.2Cu61.8, Zr51Al49, and Zr64Ni36. By suppressing solidification of competing crystalline phases, a new glass forming alloy Zr51Cu24.22Ni14.06Al10.72 with the critical diameter of up to 10 mm is obtained.

  1. Microstructure and mechanical properties of CuNiMo austempered ductile iron

    Directory of Open Access Journals (Sweden)

    Erić Olivera

    2004-01-01

    Full Text Available Microstructure and mechanical properties of Cu, Ni and Mo alloyed cast ductile iron have been investigated after austempering. Samples were austenitised at 860oC for 1h and then austempered at 320oC and 400oC in the interval from 0,5 to 5h. The X-ray diffraction technique and the light microscopy were utilized to investigate the bainitic transformation, while tensile and impact tests were performed for characterization of mechanical properties. By austempering at 320oC in the range between 2 and 5h, a microstructure typical for austempered ductile iron was produced, i.e. a mixture of free bainitic ferrite and highly carbon enriched retained austenite. The characteristic of the whole range of austempering at 400oC is the appearance of martensitic structure. The maximum impact energy (133 J coincides with the maximum value of volume fraction of retained austenite that was obtained after 2,5h of austempering at 320oC. The appearance of martensite during austempering at 400oC is the main cause for much lower tensile properties than at 320oC.

  2. Microstructural and electrical investigation of Cu-Ni-Cr alloys obtained by powder metallurgy method

    Energy Technology Data Exchange (ETDEWEB)

    Carrio, Juan A.G.; Carvalhal, M.A.; Ayabe, L.M.; Monteiro, W.A., E-mail: jgcarrio@mackenzie.br [Universidade Presbiteriana Mackenzie (UPM/CCH), Sao Paulo, SP (Brazil). Centro de Ciencias e Humanidades. Dept. de Fisica; Silva, L.C.E. da; Silva Junior, R.V., E-mail: fisica.cch@mackenzie.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2009-07-01

    The aim of this work, using the powder metallurgy process, is to synthesize metallic alloys with high mechanical strength and high electric conductivity, after melting optimizing and thermal treatments. The Cu-Ni-Cr (wt%) alloys are characterized in their mechanical and electrical properties as well as the obtained microstructure. Through the process of powder metallurgy, contacts and structural parts can be obtained. The alloys elements are added to copper with the intention to improve their strength, ductility and thermal stability, without causing considerable damages in their form, electrical and thermal conductivity, and corrosion resistance. The metallic powders were mixed for a suitable time and then they were pressed in a cold uniaxial pressing (1000 kPa). Afterwards, the specimens were sintered in temperatures varying from 700 up to 800 deg C under vacuum. At last, the samples were homogenized at 550 deg C under vacuum, for special times. The comparative analysis is based on the sintered density, densification parameter, hardness, macrostructures and microstructures of the samples. The alloys were characterized by optical microscopy, X-rays powder diffraction, electrical conductivity and Vickers hardness. (author)

  3. Microstructure and Tensile/Corrosion Properties Relationships of Directionally Solidified Al-Cu-Ni Alloys

    Science.gov (United States)

    Rodrigues, Adilson V.; Lima, Thiago S.; Vida, Talita A.; Brito, Crystopher; Garcia, Amauri; Cheung, Noé

    2018-03-01

    Al-Cu-Ni alloys are of scientific and technological interest due to high strength/high temperature applications, based on the reinforcement originated from the interaction between the Al-rich phase and intermetallic composites. The nature, morphology, size, volume fraction and dispersion of IMCs particles throughout the Al-rich matrix are important factors determining the resulting mechanical and chemical properties. The present work aims to evaluate the effect of the addition of 1wt%Ni into Al-5wt%Cu and Al-15wt%Cu alloys on the solidification rate, macrosegregation, microstructure features and the interrelations of such characteristics on tensile and corrosion properties. A directional solidification technique is used permitting a wide range of microstructural scales to be examined. Experimental growth laws relating the primary and secondary dendritic spacings to growth rate and solidification cooling rate are proposed, and Hall-Petch type equations are derived relating the ultimate tensile strength and elongation to the primary dendritic spacing. Considering a compromise between ultimate tensile strength and corrosion resistance of the examined alloys samples from both alloys castings it is shown that the samples having more refined microstructures are associated with the highest values of such properties.

  4. Ostwald ripening of decomposed phases in Cu-Ni-Cr alloys

    International Nuclear Information System (INIS)

    Hernandez-Santiago, Felipe; Lopez-Hirata, Victor; Dorantes-Rosales, Hector J.; Saucedo-Munoz, Maribel L.; Gonzalez-Velazquez, Jorge L.; Paniagua-Mercado, Ana Ma.

    2008-01-01

    A study of the coarsening process of the decomposed phases was carried out in the Cu-34 wt.% Ni-4 wt.% Cr and Cu-45 wt.% Ni-10 wt.% Cr alloys using transmission electron microscopy. As aging progressed, the morphology of the coherent decomposed Ni-rich phase changed from cuboids to platelets aligned in the Cu-rich matrix directions. Prolonged aging caused the loss of coherency between the decomposed phases and the morphology of the Ni-rich phase changed to ellipsoidal. The variation of mean radius of the coherent decomposed phases with aging time followed the modified LSW theory for thermally activated growth in ternary alloy systems. The linear variation of the density number of precipitates and matrix supersaturation with aging time, also confirmed that the coarsening process followed the modified LSW theory in both alloys. The coarsening rate was faster in the symmetrical Cu-45 wt.% Ni-10 wt.% Cr alloy due to its higher volume fraction of precipitates. The activation energy for thermally activated growth was determined to be about 182 and 102 kJ mol -1 in the Cu-34 wt.% Ni-4 wt.% Cr and Cu-45 wt.% Ni-10 wt.% Cr alloys, respectively. The lower energy for the former alloy seems to be related to an increase in the atomic diffusion process as the chromium content increases. The size distributions of precipitates in the Cu-Ni-Cr alloys were broader and more symmetric than that predicted by the modified LSW theory for ternary alloys

  5. 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.

  6. 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)

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

    International Nuclear Information System (INIS)

    Fuentes, David; Disante, Karen B.; Valdecantos, Alejandro; Cortina, Jordi; Ramon 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. - Biosolid-borne Cu, Ni and Zn did not show negative effects on Pinus halepensis seedlings performance after application on three Mediterranean forest soils

  8. Microstructural evolution under high flux irradiation of dilute Fe-CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2008-01-01

    Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented

  9. Microstructural evolution under high flux irradiation of dilute Fe CuNiMnSi alloys studied by an atomic kinetic Monte Carlo model accounting for both vacancies and self interstitials

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2008-12-01

    Under neutron irradiation, a large amount of point defects (vacancies and interstitials) are created. In the irradiated pressure vessel steels, weakly alloyed, these point defects are responsible for the diffusion of the solute atoms, leading to the formation of solute rich precipitates within the matrix. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si). For Mn, the results of these calculations lead to think that solute transport in α-Fe can very likely take place through an interstitial mechanism as well as via vacancies while the other solutes (Cu, Ni and Si) which establish strong bonds with vacancies diffuse more likely via vacancies only. The database thus created has been used to parameterize an atomic kinetic Monte Carlo model taking into account both vacancies and interstitials. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model will be presented.

  10. Fabrication of novel nanoporous copper powder catalyst by dealloying of ZrCuNiAl amorphous powders for the application of wastewater treatments.

    Science.gov (United States)

    Wang, Shushen; Liu, Lin

    2017-10-15

    The nanoporous copper (Cu) powders (NPCPs) co-existing with Cu 2 O was fabricated by dealloying of atomized Zr-Cu-Ni-Al amorphous powders. The as-fabricated NPCPs, with an inner core and outer shell, showed a large specific surface area of 7.52m 2 g -1 and exhibited significantly superior degradation ability in the presence of hydrogen peroxide (H 2 O 2 ) for the complete elimination of methyl orange (MO) under both acidic and neutral environments. The enhanced catalytic decomposition properties of H 2 O 2 by NPCPs were mainly attributed to the large specific surface area and three-dimensional continuous nanoporous structure with unique atomic steps on the ligament surfaces. The mechanistic investigations revealed that Cu 2 O/H 2 O 2 reactions in acidic environment and Cu 0 /H 2 O 2 reactions in neutral environment, respectively, were responsible for the high degradability of azo dyes, indicating that NPCPs/H 2 O 2 could be a good Fenton-like reagent in application of wastewater treatments. Copyright © 2017 Elsevier B.V. All rights reserved.

  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. 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.

  13. Ostwald ripening of decomposed phases in Cu-Ni-Cr alloys

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez-Santiago, Felipe [Instituto Politecnico Nacional, Metallurgy, Apartado Postal 188-55, Mexico, D.F. 07051 (Mexico); Lopez-Hirata, Victor [Instituto Politecnico Nacional, Metallurgy, Apartado Postal 188-55, Mexico, D.F. 07051 (Mexico)], E-mail: vlopezhi@prodigy.net.mx; Dorantes-Rosales, Hector J.; Saucedo-Munoz, Maribel L.; Gonzalez-Velazquez, Jorge L.; Paniagua-Mercado, Ana Ma. [Instituto Politecnico Nacional, Metallurgy, Apartado Postal 188-55, Mexico, D.F. 07051 (Mexico)

    2008-06-12

    A study of the coarsening process of the decomposed phases was carried out in the Cu-34 wt.% Ni-4 wt.% Cr and Cu-45 wt.% Ni-10 wt.% Cr alloys using transmission electron microscopy. As aging progressed, the morphology of the coherent decomposed Ni-rich phase changed from cuboids to platelets aligned in the <1 0 0> Cu-rich matrix directions. Prolonged aging caused the loss of coherency between the decomposed phases and the morphology of the Ni-rich phase changed to ellipsoidal. The variation of mean radius of the coherent decomposed phases with aging time followed the modified LSW theory for thermally activated growth in ternary alloy systems. The linear variation of the density number of precipitates and matrix supersaturation with aging time, also confirmed that the coarsening process followed the modified LSW theory in both alloys. The coarsening rate was faster in the symmetrical Cu-45 wt.% Ni-10 wt.% Cr alloy due to its higher volume fraction of precipitates. The activation energy for thermally activated growth was determined to be about 182 and 102 kJ mol{sup -1} in the Cu-34 wt.% Ni-4 wt.% Cr and Cu-45 wt.% Ni-10 wt.% Cr alloys, respectively. The lower energy for the former alloy seems to be related to an increase in the atomic diffusion process as the chromium content increases. The size distributions of precipitates in the Cu-Ni-Cr alloys were broader and more symmetric than that predicted by the modified LSW theory for ternary alloys.

  14. 3D electric field calculation with surface charge method

    International Nuclear Information System (INIS)

    Yamada, S.

    1992-01-01

    This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)

  15. Electroless plating of Cu-Ni-P alloy on PET fabrics and effect of plating parameters on the properties of conductive fabrics

    International Nuclear Information System (INIS)

    Gan Xueping; Wu Yating; Liu Lei; Shen Bin; Hu Wenbin

    2008-01-01

    Electroless plating of Cu-Ni-P alloy on polyethylene terephthalate (PET) fabrics and effect of plating parameters on the properties of alloy-coated fabrics were investigated. The deposition rate increased with the increase of temperature, pH and nickel ion concentration. The addition of K 4 Fe(CN) 6 to the solution could reduce the deposition rate and make the deposits become more compact. The color of the deposits also had a corresponding improvement, changing from dark-brown to copper-bright with the addition of K 4 Fe(CN) 6 to the plating solution. The deposits have an intensified copper (1 1 1) plane orientation with the addition of K 4 Fe(CN) 6 to the plating bath. The surface electrical resistance of alloy-coated fabrics increased with increase of nickel ions concentration in the solution. The addition of K 4 Fe(CN) 6 to the solution reduced significantly the surface resistance of alloy-coated fabrics. The conductive fabrics with high shielding effectiveness could be prepared at the optimum condition with 0.0038 M nickel ions and 2 ppm K 4 Fe(CN) 6 . As the deposit weight on the fabric was 40 g/m 2 , the shielding effectiveness of alloy-coated fabrics was more than 85 dB at frequency ranging from 100 MHz to 20 GHz

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. Spatial and Temporal Distribution of Trace Metals (Cd, Cu, Ni, Pb, and Zn in Coastal Waters off the West Coast of Taiwan

    Directory of Open Access Journals (Sweden)

    Kuo-Tung Jiann

    2014-01-01

    Full Text Available Surface water samples were collected along the west coast of Taiwan during two expedition cruises which represent periods of different regional climatic patterns. Information on hydrochemical parameters such as salinity, nutrients, suspended particulate matter (SPM, and Chlorophyll a concentrations were obtained, and dissolved and particulate trace metal (Cd, Cu, Ni, Pb, and Zn concentrations were determined. Spatial variations were observed and the differences were attributed to (1 influence of varying extents of terrestrial inputs from the mountainous rivers of Taiwan to the coast, and (2 urbanization and industrialization in different parts of the island. Geochemical processes such as desorption (Cd and adsorption to sinking particles (Pb also contributed to the variability of trace metal distributions in coastal waters. Results showed temporal variations in chemical characteristics in coastal waters as a consequence of prevailing monsoons. During the wet season when river discharges were higher, the transport of particulate metals was elevated due to increased sediment loads. During the dry season, lower river discharges resulted in a lesser extent of estuarine dilution effect for chemicals of anthropogenic sources, indicated by higher dissolved concentrations present in coastal waters associated with slightly higher salinity.

  2. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  3. DESIGN AND CALCULATION OF AERODROMECOAING WITH HEATED SURFACE LAYERS

    Directory of Open Access Journals (Sweden)

    Vadim G. Piskunov

    2009-04-01

    Full Text Available  The developed constructions with heated by surface layers for aerodromes and auto roads when developed composition of electroconductive concrete reinforced with chemical electrical conductive fibres being used was researched. The experimentally obtained characteristics of ended conductive concrete reinforced with fibers were presented. Calculation by developed heated construction of shell was made.

  4. 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.

  5. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  6. 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

    International Nuclear Information System (INIS)

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

    2017-01-01

    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

  7. 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

  8. Solar radiation calculation methodology for building exterior surfaces

    Energy Technology Data Exchange (ETDEWEB)

    De la Flor, Francisco Jose Sanchez; Ortiz Cebolla, Rafael; Luis Molina Felix, Jose; Alvarez Dominguez, Servando [E S. Ingenieros. Grupo de Termotecnia, Avda. de los descubrimientos, s/n 41092 Sevilla (Spain)

    2005-11-01

    The present article shows a new methodology of calculation of the direct, diffuse and reflected incident solar radiation, in all type of surfaces, either in open urban environments or inside buildings. This methodology is applicable in problems related to solar access (space heating in buildings, shadowing of open spaces), solar gains (space cooling in buildings), and daylighting. Solar radiation is the most important contribution to the surface and volumetric energy balance during the daytime. Particularly, solar radiation is the main contributor to heat gains in buildings, especially in residential buildings, where internal gains are very low. Utilization of daylight in buildings may result in significant savings in electricity consumption for lighting while creating a higher quality indoor environment. Additional energy savings may also be realized during cooling season, when reduction of internal heat gains due to electric lighting results in a corresponding reduction of cooling energy consumption. The analysis of the existing calculation methods and proposed in the scientific bibliography for the calculation of the solar radiation in problems of solar access in winter, solar gains in summer, and daylighting, takes us to the necessity of outlining a new and complete methodology. This new methodology is applicable to all these problems with a great accuracy and calculation speed. (author)

  9. Calculation of surface acoustic waves in a multilayered piezoelectric structure

    International Nuclear Information System (INIS)

    Zhang Zuwei; Wen Zhiyu; Hu Jing

    2013-01-01

    The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)

  10. Determination of Cu, Ni, Zn and Pb contents in taraxacum officinale near the highway D-61 Bratislava-Trnava (SR) by radionuclide X-ray fluorescence analysis

    International Nuclear Information System (INIS)

    Toelgyessy, J.; Harangozo, M.; Dillinger, P.

    1993-01-01

    Radionuclide X-ray fluorescence method with Si/Li semiconductor detector and 238 Pu exciting source was used for the determination of Cu, Ni, Zn and Pb in plant samples (Taraxacum officinale) from various localities near the highway D-61 Bratislava-Trnava (SR). (author) 2 refs.; 1 fig.; 1 tab

  11. 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

  12. Microprobe measurements to determine phase boundaries and diffusion paths in ternary phase diagrams taking a Cu-Ni-Al system as an example

    International Nuclear Information System (INIS)

    Rudolph, G.

    1983-01-01

    With the aid of quantitative microprobe tests, diffusion phenomena and phase formation in the ternary CuNiAl system at 600 - 900 0 C were investigated taking as an example the diffusion couple CuNi5Al5-nickel. The diffusion paths in the ternary system are dependent on temperature and assume an S-form in the copper corner of the phase diagram. In the copper corner, the curves swing away from the more rapid component aluminium towards the copper. Due to this non-linear course of the curves, the intermetallic theta-phase of the type (Ni,Cu) 3 Al can be observed as a layer at all temperatures in the boundary zone. At 800 0 C and to a lesser extend at 900 0 C the solubility of α-CuNi40 for aluminium, at around 5 mass-%, is higher than the value given by W.O. Alexander (1938). As far as it is possible with the diffusion couple under analysis, the microprobe measurements taken otherwise conform at 700 and 600 0 C the position of the phase boundary α-(Cu,Ni)/(α+theta)-miscibility gap indicated in W.O. Alexander (1938). (Author)

  13. Mechanical properties and bending strain effect on Cu-Ni sheathed MgB2 superconducting tape

    International Nuclear Information System (INIS)

    Fu, Minyi; Chen, Jiangxing; Jiao, Zhengkuan; Kumakura, H.; Togano, K.; Ding, Liren; Zhang, Yong; Chen, Zhiyou; Han, Hanmin; Chen, Jinglin

    2004-01-01

    The Young's modulus (E) of Cu-Ni sheathed MgB 2 monofilament tape was measured using electric method. It is about 8.05 x 10 10 Pa, the same order of Cu and its alloys. We found that the lower E value of the MgB 2 component seemed to relate to the lower filament density. The benefits of pre-compression in filaments were discussed in terms of improving stress distribution in the wires and tapes during winding and operation of superconducting magnets. The magnetic field dependence of J c was investigated on the sample subjected to various strain levels through bending with different radii at 4.2 K

  14. 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.

  15. Mechanical Stabilization of Martensite in Cu-Ni-Al Single Crystal and Unconventional Way to Detect It

    Science.gov (United States)

    Heczko, O.; Vronka, M.; Veřtát, P.; Rameš, M.; Onderková, K.; Kopecký, V.; Krátká, P.; Ge, Y.

    2018-03-01

    The microstructures and transformation behaviour of self-accommodated and mechanically stabilized martensite of Cu69.4Ni3.4Al27.2 (at.%) single crystal were investigated by optical microscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD) and magnetometry. XRD and TEM analyses showed the presence of both 2H and 18R phases in self-accommodated martensite. The mechanical compression of martensite (≈ 100 MPa) increased markedly the transformation temperature to austenite, i.e. resulting in significant mechanical stabilization of martensite. The 18R phase disappeared after the compression. This reveals the important role of 18R phase in transformation behaviour of Cu-Ni-Al alloy. Furthermore, we demonstrate that thermo-magnetic measurement is suitable method to analyse the martensitic transformation even for diamagnetic material.

  16. 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.

  17. Trace metals (Cd, Cu, Ni, and Zn) and nutrients in coastal waters adjacent to San Francisco Bay, California

    Science.gov (United States)

    VanGeen, A.; Luoma, S.N.

    1993-01-01

    Samples collected in December 1990 and July 1991 show that dissolved Cd, Cu, Ni, and Zn distributions in the Gulf of the Farallones are dominated by mixing of two end-members: (1) metal-enriched San Francisco Bay water and (2) offshore California Current water. The range of dissolved metal concentrations observed is 0.2-0.9 nmol kg-1 for Cd, 1-20 nmol kg-1 for Cu, 4-16 nmol kg-1 for Ni, and 0.2-20 nmol kg-1 for Zn. Effective concentrations in fresh water discharged into San Francisco Bay during 1990-1991 (estimated by extrapolation to zero salinity) are 740-860 ??mol kg-1 for silicate, 21-44 ??mol kg-1 for phosphate, 10-15 nmol kg-1 for Cd, 210-450 nmol kg-1 for Cu, 210-270 nmol kg-1 for Ni, and 190-390 nmol kg-1 for Zn. Comparison with effective trace metal and nutrient concentrations for freshwater discharge reported by Flegal et al. (1991) shows that input of these constituents to the northern reaches of San Francisco Bay accounts for only a fraction of the input to Gulf of the Farallones from the estuary system as a whole. The nutrient and trace metal composition of shelf water outside a 30-km radius from the mouth of the estuary closely resembles that of California Current water further offshore. In contrast to coastal waters elsewhere, there is little evidence of Cd, Cu, Ni, and Zn input by sediment diagenesis in continental shelf waters of California. ?? 1993 Estuarine Research Federation.

  18. 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)

  19. 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.

  20. Characteristics of Friction Welding Between Solid Bar of 6061 Al Alloy and Pipe of Al-Si12CuNi Al Cast Alloy

    Science.gov (United States)

    Kimura, M.; Sakaguchi, H.; Kusaka, M.; Kaizu, K.; Takahashi, T.

    2015-11-01

    This paper describes the characteristics of friction welding between a solid bar of 6061 Al alloy and a pipe of Al-Si12CuNi (AC8A) Al cast alloy. When the joint was made by a continuous drive friction welding machine (conventional method), the AC8A portion of the joint showed heavy deformation and the AA6061 showed minimal deformation. In particular, the joint could not be successfully made with following conditions, because AC8A pipe side crushed due to insufficient friction heat or high pressure: a short friction time such as 0.3 s, high friction pressure such as 100 MPa, or high forge pressure such as 150 MPa. The heavy deformation of AC8A side was caused by increasing friction torque during braking. To prevent braking deformation until rotation stops, a joint was made by a continuous drive friction welding machine that has an electromagnetic clutch. When the clutch was released, the relative speed between both specimens simultaneously decreased to zero. When the joint was made with friction pressure of 25 MPa, friction time of 0.3 s, and forge pressure of 125 MPa, the joining could be successfully achieved and that had approximately 16% efficiency. In addition, when the joint was made with friction pressure of 25 MPa, friction time of 0.7 s, and forge pressure of 125 MPa, it had approximately 54% efficiency. However, all joints showed the fracture between the traveled weld interface and the AC8A side, because the weld interface traveled in the longitudinal direction of AC8A side from the first contacted position of both weld faying surfaces. Hence, it was clarified that the friction welding between a solid bar of AA6061 and a cast pipe of AC8A was not desirable since the traveling phenomena of the weld interface were caused by the combination of the shapes of the friction welding specimens.

  1. CO dimer: new potential energy surface and rovibrational calculations.

    Science.gov (United States)

    Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker

    2013-08-15

    The spectrum of CO dimer was investigated by solving the rovibrational Schrödinger equation on a new potential energy surface constructed from coupled-cluster ab initio points. The Schrödinger equation was solved with a Lanczos algorithm. Several 4D (rigid monomer) global ab initio potential energy surfaces (PESs) were made using a previously reported interpolating moving least-squares (IMLS) fitting procedure specialized to describe the interaction of two linear fragments. The potential has two nonpolar minima giving rise to a complicated set of energy level stacks, which are very sensitive to the shapes and relative depths of the two wells. Although the CO dimer has defied previous attempts at an accurate purely ab initio description our best surface yields results in good agreement with experiment. Root-mean-square (rms) fitting errors of less than 0.1 cm(-1) were obtained for each of the fits using 2226 ab initio data at different levels. This allowed direct assessment of the quality of various levels of ab initio theory for prediction of spectra. Our tests indicate that standard CCSD(T) is slow to converge the interaction energy even when sextuple zeta bases as large as ACV6Z are used. The explicitly correlated CCSD(T)-F12b method was found to recover significantly more correlation energy (from singles and doubles) at the CBS limit. Correlation of the core-electrons was found to be important for this system. The best PES was obtained by extrapolation of calculations at the CCSD(T)(AE)-F12b/CVnZ-F12 (n = 3,4) levels. The calculated energy levels were compared to 105 J ≤ 10 levels from experiment. The rms error for 68 levels with J ≤ 6 is only 0.29 cm(-1). The calculated energy levels were assigned stack labels using several tools. New stacks were found. One of them, stack y1, has an energy lower than many previously known stacks and may be observable.

  2. Calculation of Operations Efficiency Factors for Mars Surface Missions

    Science.gov (United States)

    Layback, Sharon L.

    2014-01-01

    enough time to capture variations in relay asset interactions, Earth/Mars time phasing, and seasonal variations in holidays). This model is used to estimate the ops efficiency factor for each operations configuration. The second model in a separate Excel spreadsheet is a scenario model, which uses the sol types to rack up the total number of "scenario sols" for that scenario (in other words, the ideal number of sols it would take to perform the scenario objectives). Then, the number of sols requiring ground in the loop is calculated based on the soil types contained in the given scenario. Next, the scenario contains a description of what sequence of operations configurations is used, for how many days each, and this is used with the corresponding ops efficiency factors for each configuration to calculate the "ops duration" corresponding to that scenario. Finally, a margin is applied to determine the minimum surface lifetime required for that scenario. Typically, this level of analysis has not been performed until much later in the mission, and has not been able to influence mission design. Further, the notion of moving to sustainable operations during Prime Mission - and the effect that that move would have on surface mission productivity and mission objective choices - has not been encountered until the most recent rover missions (MSL and Mars 2018).

  3. 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.

  4. Mechanical properties of NiTi and CuNiTi shape-memory wires used in orthodontic treatment. Part 1: stress-strain tests

    Directory of Open Access Journals (Sweden)

    Marco Abdo Gravina

    2013-08-01

    Full Text Available OBJECTIVE: This research aimed to compare, through traction tests, eight types of superelastic and heat-activated NiTi archwires, by six trade companies (GAC, TP, Ormco, Masel, Morelli and Unitek to those with addition of copper (CuNiTi 27ºC and 35ºC, Ormco. METHODS: The tests were performed in an EMIC mechanical testing machine, model DL10000, capacity of 10 tons, at the Military Institute of Engineering (IME. RESULTS: The results showed that, generally, heat-activated NiTi archwires presented slighter deactivation loadings in relation to superelastic. Among the archwires that presented deactivation loadings biologically more adequate are the heat-activated by GAC and by Unitek. Among the superelastic NiTi, the CuNiTi 27ºC by Ormco were the ones that presented slighter deactivation loadings, being statistically (ANOVA similar, to the ones presented by the heat-activated NiTi archwires by Unitek. When compared the CuNiTi 27ºC and 35ºC archwires, it was observed that the 27ºC presented deactivation forces of, nearly, ⅓ of the presented by the 35ºC. CONCLUSION: It was concluded that the CuNiTi 35ºC archwires presented deactivation loadings biologically less favorable in relation to the other heat-activated NiTi archwires, associated to lower percentage of deformation, on the constant baselines of deactivation, showing less adequate mechanical behavior, under traction, in relation to the other archwires.

  5. Microstructure and magnetic properties of FePt film with combined MoC/(Mg–X)O (X=Cu, Ni, Co) intermediate layers

    International Nuclear Information System (INIS)

    Tsai, Jai-Lin; Tzeng, Jie-Lin; Hu, Keng-Chun; Li, Hsu-Kang; Pan, Zu-Yu; Chang, Yuan-Shuo; Liao, Chang-Chun

    2017-01-01

    The magnetic properties and microstructure of FePt films grown on MoC layer and MoC/(Mg–X)O (X=Cu, Ni, Co) combined intermediate layers were studied. The (Mg–X)O (X=Cu, Ni, Co) layer with thickness of 5 nm was deposited on CrRu seed layer at 395 °C. The CrRu (200) texture was enhanced which may due to well grains growth in specific orientation and small lattice mismatch with (Mg–X)O (X=Cu, Ni, Co). Finally, the FePt/MoC layers were deposited on (Mg–X)O layer at 425 °C. Using MoC/MgCuO combined intermediate layers, the rocking width of FePt (001) and CrRu (200) diffraction peak were changed from 7.1° to 6.1°, and 5.7° to 3.8°, respectively. For MoC/MgCoO dual intermediate layers, the rocking width of FePt (001) and CrRu (200) diffraction peak were 6.7° and 4.1°. The FePt/MoC/MgCoO film illustrates perpendicular magnetic anisotropy with out-of plane coercivity of 9.3 kOe which is higher than FePt film deposited on MoC layer (8.5 kOe) and the in-plane loops is linear. From microstructure, the FePt grains were more separated on MoC/(Mg–X)O (X=Cu, Ni, Co) combined intermediate layers. - Highlights: • The MgCoO intermediate layer was resisted the Cr diffusion. • The MgCoO capped layer promote the CrRu(200) texture. • The FePt film shows high perpendicular magnetization on MoC/MgCoO layer.

  6. Mechanical properties of NiTi and CuNiTi shape-memory wires used in orthodontic treatment. Part 1: stress-strain tests.

    Science.gov (United States)

    Gravina, Marco Abdo; Brunharo, Ione Helena Vieira Portella; Canavarro, Cristiane; Elias, Carlos Nelson; Quintão, Cátia Cardoso Abdo

    2013-01-01

    This research aimed to compare, through traction tests, eight types of superelastic and heat-activated NiTi archwires, by six trade companies (GAC, TP, Ormco, Masel, Morelli and Unitek) to those with addition of copper (CuNiTi 27°C and 35°C, Ormco). The tests were performed in an EMIC mechanical testing machine, model DL10000, capacity of 10 tons, at the Military Institute of Engineering (IME). The results showed that, generally, heat-activated NiTi archwires presented slighter deactivation loadings in relation to the superelastic ones. Among the archwires that presented deactivation loadings biologically more adequate are the heat-activated by GAC and by Unitek. Among the superelastic NiTi, the CuNiTi 27°C by Ormco were the ones that presented slighter deactivation loadings, being statistically (ANOVA) similar to the ones presented by the heat-activated NiTi archwires from Unitek. When compared the CuNiTi 27°C and 35°C archwires, it was observed that the 27°C presented deactivation forces of, nearly, ⅓ of the presented by the 35°C. It was concluded that the CuNiTi 35°C archwires presented deactivation loadings biologically less favorable in relation to the other heat-activated NiTi archwires, associated to lower percentage of deformation, on the constant baselines of deactivation, showing less adequate mechanical behavior under traction, in relation to the other archwires.

  7. Effects of cement or lime on Cd, Co, Cu, Ni, Pb, Sb and Zn mobility in field-contaminated and aged soils.

    Science.gov (United States)

    Hale, Beverley; Evans, L; Lambert, R

    2012-01-15

    Cement or lime can be used to treat trace element contaminated soils, reducing their mobility due to increased soil pH which enhances precipitation and adsorption, and also due to pozzolanic reactions and cementation. In the present work, an alkaline and an acidic soil both containing Cd, Co, Cu, Ni, Pb, Sb and Zn from either geogenic or geogenic and anthropogenic origin were treated with cement or calcium hydroxide. Soils were then extracted with dilute HNO(3) or NaOH solution of different concentrations to obtain extracts of different pH (pH 4-12). In untreated soils, Co, Cu, Ni and Pb in solutions were detected at alkaline pH. The addition of cement or Ca(OH)(2) reduced the mobility of every trace element at high pH, but enhanced the mobility of Cd, Co, Cu, Ni, Pb and Zn at low pH. Metal mobilisation at high pH was observed for Cu in the acidic soil due to the liberation of dissolved organic matter. Below pH 6, Sb mobility was lower in the cement-treated soil compared to the untreated soil, but the same in the Ca(OH)(2) treated soil as in the control soil. Comparison with theoretical trace element precipitates suggested that the mobility of trace elements is likely reduced at high pH by encapsulation and immobilisation within the cement matrix rather then precipitation. Copyright © 2011 Elsevier B.V. All rights reserved.

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

    African Journals Online (AJOL)

    Akorede

    inhibitor in the environment resulted in the formation a protective layer on the metal surface thereby reducing the corrosion rate. This finding is in conformity with that reported by Ihebrodike et al (2010) and Nnanna et al, (2010). B. Effect of Inhibitor Concentration on Inhibition Efficiency. The inhibitor efficiency increases with ...

  9. The Dovyren Intrusive Complex (Southern Siberia, Russia): Insights into dynamics of an open magma chamber with implications for parental magma origin, composition, and Cu-Ni-PGE fertility

    Science.gov (United States)

    Ariskin, Alexey; Danyushevsky, Leonid; Nikolaev, Georgy; Kislov, Evgeny; Fiorentini, Marco; McNeill, Andrew; Kostitsyn, Yuri; Goemann, Karsten; Feig, Sandrin T.; Malyshev, Alexey

    2018-03-01

    The Dovyren Intrusive Complex (DIC, Northern Baikal region, 728 Ma) includes the layered dunite-troctolite-gabbronorite Yoko-Dovyren massif (YDM), associated mafic-ultramafic sills, and dykes of olivine-rich to olivine-free gabbronorite. Major rock types of the DIC are presented, including a diversity of olivine orthocumulates to olivine-plagioclase and gabbroic adcumulates, carbonate-contaminated ultramafics and Cu-Ni-PGE mineralisation. Detailed comparisons of complete cross-sections of the YDM in its centre and at the NE and SW margins demonstrate differences in the cumulate succession, mineral chemistry, and geochemical structure that likely reflect variations in parental magma compositions. Combining petrochemical reconstructions for most primitive rocks and calculations using the COMAGMAT-5 model, it is shown that the central and peripheral parts of the intrusion formed by olivine-laden parental magmas ranged in their temperatures by 100 °C, approximately from 1290 °C ( 11 wt% MgO, olivine Fo88) to 1190 °C ( 8 wt% MgO, olivine Fo86). Thermodynamic modelling suggests that the most primitive high-Mg magma was S-undersaturated, whereas its derivatives became S-saturated at T temperatures, producing Cu-rich sulphide precursors, which gave rise to the 'platinum group mineral' (PGM-containing) troctolite and low-mineralised PGE-rich anorthosite in the Main Reef. The geochemical structure of the YDM demonstrates C-shaped distributions of TiO2, K2O, P2O5, and incompatible trace elements, which are 3-5 fold depleted in the cumulate rocks from the inner horizons of the intrusion with respect to the relatively thin lower and upper contact zones. In addition, a marked misbalance between estimates of the average composition of the YDM and that of the proposed olivine-laden parental magmas is established. This misbalance reflects a significant deficit of the YDM in incompatible elements, which argues that 60-70% of basaltic melts had to have been expelled from the

  10. Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

    Science.gov (United States)

    Castin, N.; Malerba, L.; Bonny, G.; Pascuet, M. I.; Hou, M.

    2009-09-01

    We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

  11. Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

    International Nuclear Information System (INIS)

    Castin, N.; Malerba, L.; Bonny, G.; Pascuet, M.I.; Hou, M.

    2009-01-01

    We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

  12. Modelling radiation-induced phase changes in binary FeCu and ternary FeCuNi alloys using an artificial intelligence-based atomistic kinetic Monte Carlo approach

    Energy Technology Data Exchange (ETDEWEB)

    Castin, N. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); Physique des Solides Irradies et des Nanostructures (PSIN), Universite Libre de Bruxelles (ULB), Boulevard du Triomphe CP234, 1050 Brussels (Belgium); Malerba, L. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium)], E-mail: lmalerba@sckcen.be; Bonny, G. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); Laboratory of Theoretical Physics, Universiteit Gent, Proeftuinstraat 86, B-9000 Gent (Belgium); Pascuet, M.I. [Structural Materials Group, Nuclear Materials Science Institute, Kernenergie Centre d' Etude de l' Energie Nucleaire (SCK CEN), Studiecentrum voor, Boeretang 200, 2400 Mol (Belgium); CAC-CNEA, Departamento de Materiales, Avda. Gral. Paz 1499, 1650 San Martin, Pcia. Buenos Aires (Argentina); CONICET, Avda. Rivadavia 1917, 1033 Buenos Aires (Argentina); Hou, M. [Physique des Solides Irradies et des Nanostructures (PSIN), Universite Libre de Bruxelles (ULB), Boulevard du Triomphe CP234, 1050 Brussels (Belgium)

    2009-09-15

    We apply a novel atomistic kinetic Monte Carlo model, which includes local chemistry and relaxation effects when assessing the migration energy barriers of point defects, to the study of the microchemical evolution driven by vacancy diffusion in FeCu and FeCuNi alloys. These alloys are of importance for nuclear applications because Cu precipitation, enhanced by the presence of Ni, is one of the main causes of hardening and embrittlement in reactor pressure vessel steels used in existing nuclear power plants. Local chemistry and relaxation effects are introduced using artificial intelligence techniques, namely a conveniently trained artificial neural network, to calculate the migration energy barriers of vacancies as functions of the local atomic configuration. We prove, through a number of results, that the use of the neural network is fully equivalent to calculating the migration energy barriers on-the-fly, using computationally expensive methods such as nudged elastic bands with an interatomic potential. The use of the neural network makes the computational cost affordable, so that simulations of the same type as those hitherto carried out using heuristic formulas for the assessment of the energy barriers can now be performed, at the same computational cost, using more rigorously calculated barriers. This method opens the way to properly treating more complex problems, such as the case of self-interstitial cluster formation, in an atomistic kinetic Monte Carlo framework.

  13. 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.

  14. 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.

  15. Entrance surface dose according to dose calculation: Head and wrist

    Energy Technology Data Exchange (ETDEWEB)

    Sung, Ho Jin [Dept. Radiology, Chonnam National University Hospital, Gwangju (Korea, Republic of); Han, Jae Bok; Song, Jong Nam; Choi, Nam Gil [Dept. of Radiological Science, Dongshin University, Naju (Korea, Republic of)

    2016-09-15

    This study were compared with the direct measurement and indirect dose methods through various dose calculation in head and wrist. And, the modified equation was proposed considering equipment type, setting conditions, tube voltage, inherent filter, added filter and its accompanied back scatter factor. As a result, it decreased the error of the direct measurement than the existing dose calculation. Accordingly, diagnostic radiography patient dose comparison would become easier and radiographic exposure control and evaluation will become more efficient. The study findings are expected to be useful in patients' effective dose rate evaluation and dose reduction.

  16. Synthesis, characterization, structure and properties of heterobimetallic complexes [CuNi(μ-OAc) (μ-OH) (μ-OH2) (bpy)2] (BF4)2 and [CuNi(bz)3(bpy)2] ClO4 from 2,2‧ bipyridine

    Science.gov (United States)

    Kurbah, Sunshine D.; Kumar, A.; Syiemlieh, I.; Dey, A. K.; Lal, R. A.

    2018-02-01

    Heterobimetallic complexes of the composition [CuNi(bpy)2 (μ-OAc) (μ-OH) (μ-OH2)](BF4)2 (1) and [CuNi(bz)3 (bpy)2]ClO4 (2) were synthesized in moderate yield through solid state reaction and have been characterized by elemental analyses, molar conductance, mass spectra, magnetic moment, EPR, UV-Vis, IR spectroscopies and cyclic voltammetry. The ground state in complex (1) is doublet while that in complex (2), the ground state is a mixture of doublet and quartet, respectively. The structure of the complexes has been established by X-ray crystallography. The electron transfer reactions of the complexes have been investigated by cyclic voltammetry.

  17. Simultaneous removal of As, Cd, Cr, Cu, Ni and Zn from stormwater using high-efficiency industrial sorbents: Effect of pH, contact time and humic acid

    DEFF Research Database (Denmark)

    Genc-Fuhrman, Hülya; Mikkelsen, Peter Steen; Ledin, Anna

    2016-01-01

    The effect of contact time, solution pH, and the presence of humic acid (HA) on the combined removal of As, Cd, Cr, Cu, Ni and Zn is investigated in batch tests using alumina, granulated activated carbon (GAC), and bauxsol coated sand (BCS) as sorbents. It is found that the equilibrium time for Cd...... their removal. The presence of both 20 and 100 mg/L HA suppressed the heavy metal removal except for Cr, and the suppression was higher at the higher HA concentration. Geochemical simulations suggest that this is due to the formation of dissolved HA-metal complexes preventing effective metal sorption...

  18. 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)

  19. Surface regulated arsenenes as Dirac materials: From density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail: niannianyu@whut.edu.cn; Wang, Jiafu, E-mail: jasper@whut.edu.cn

    2017-02-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  20. DFT calculations of vibrational spectra of oxidized (111) diamond surface

    Czech Academy of Sciences Publication Activity Database

    Jirásek, Vít; Kozak, Halyna; Remeš, Zdeněk

    2015-01-01

    Roč. 7, č. 4 (2015), s. 275-278 ISSN 2164-6627 R&D Projects: GA ČR GPP205/12/P331; GA MŠk LH12186 Institutional support: RVO:68378271 Keywords : density functional theory * vibrational spectra * FTIR * diamond nanoparticles * functionalized diamond surface Subject RIV: JJ - Other Materials

  1. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be

  2. Theoretical calculations of the surface tension of Ag(1-x)-Cu(x) liquid alloys

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2011-01-01

    Highlights: → A thermodynamic model for calculating the surface tension, and its temperature and composition dependences, of liquid binary alloys is described. → The model does not require the prior knowledge of the surface concentration and Gibbs energy. → The surface tension of the liquid Ag-Cu binary alloys has been calculated as a function of temperature and concentration. → The calculated values agree well with existing experimental data. - Abstract: The surface tension of silver-copper binary liquid alloys is calculated, in the frame work of Eyring theory. The calculations were made for different compositions (mole fraction, x Cu = 0, 0.2, 0.4, 0.6, 0.8 and 1), in the temperature range 1100-1800 K. The surface tension decreases with temperature increase, at a fixed copper fraction x Cu , and increases with increasing copper content. The calculated results are appropriately compared with existing literature data.

  3. 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.

  4. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  5. Surface impedance of superconductors in wide frequency ranges for wake field calculations

    International Nuclear Information System (INIS)

    Davidovskii, V.G.

    2006-01-01

    The problem of the surface impedance of superconductors in wide frequency ranges for calculations of wake fields, generated by bunches of charged particles moving axially inside a metallic vacuum chambers, is solved. The case of specular electron reflection at the superconductor surface is considered. The expression for the surface impedance of superconductors suitable for numerical computation is derived [ru

  6. An evaluation of calculation parameters in the EGSnrc/BEAMnrc Monte Carlo codes and their effect on surface dose calculation

    International Nuclear Information System (INIS)

    Kim, Jung-Ha; Hill, Robin; Kuncic, Zdenka

    2012-01-01

    The Monte Carlo (MC) method has proven invaluable for radiation transport simulations to accurately determine radiation doses and is widely considered a reliable computational measure that can substitute a physical experiment where direct measurements are not possible or feasible. In the EGSnrc/BEAMnrc MC codes, there are several user-specified parameters and customized transport algorithms, which may affect the calculation results. In order to fully utilize the MC methods available in these codes, it is essential to understand all these options and to use them appropriately. In this study, the effects of the electron transport algorithms in EGSnrc/BEAMnrc, which are often a trade-off between calculation accuracy and efficiency, were investigated in the buildup region of a homogeneous water phantom and also in a heterogeneous phantom using the DOSRZnrc user code. The algorithms and parameters investigated include: boundary crossing algorithm (BCA), skin depth, electron step algorithm (ESA), global electron cutoff energy (ECUT) and electron production cutoff energy (AE). The variations in calculated buildup doses were found to be larger than 10% for different user-specified transport parameters. We found that using BCA = EXACT gave the best results in terms of accuracy and efficiency in calculating buildup doses using DOSRZnrc. In addition, using the ESA = PRESTA-I option was found to be the best way of reducing the total calculation time without losing accuracy in the results at high energies (few keV ∼ MeV). We also found that although choosing a higher ECUT/AE value in the beam modelling can dramatically improve computation efficiency, there is a significant trade-off in surface dose uncertainty. Our study demonstrates that a careful choice of user-specified transport parameters is required when conducting similar MC calculations. (note)

  7. An analysis of heavy metals (Cr, Cu, Ni, Pb) in leachate and water samples taken from San Mateo landfill and Payatas dumpsite

    International Nuclear Information System (INIS)

    Almario, Christine D.; Benedicto, Ma. Victoria S.

    2003-01-01

    This study was conducted to determine the concentration of heavy metals specifically Cr, Cu, Ni, Pb in leachate and water samples taken from the open dumpsite of Payatas and San Mateo landfill. The leachate samples were collected from the maturation pond of San Mateo landfill and from Payatas open dumpsite. The water samples were obtained from Pintong Bocaue and Sapinit deep wells from San Mateo landfill while for Payatas dumpsite deep well waters from the immediate vicinities were used. The sample obtained was then subjected to atomic absorption spectrophotometry for quantitative determination of the heavy metals. The results of the analysis of concentration of trace metals were expressed in mg/L or ppm. (Authors)

  8. Étude de la variation du paramètre de réseau de solutions solides Cu-Ni par diffraction des rayons X

    Science.gov (United States)

    Allili, B.; Raho, A.; Kadi-Hanifi, M.

    2004-11-01

    Des solutions solides Cu-Ni avec différentes concentrations de Ni sont élaborées puis analysées aux rayons X pour déterminer leur paramètre de réseau. On utilise la chambre Debye-Scherrer et la méthode d'extrapolation de Nelson et Riley. Les résultats montrent que la variation de ce paramètre en fonction de la concentration de Ni n'obéit pas à la loi de Végard et met en évidence l'existence d'une transition de phase pour une concentration massique de 69% Ni.

  9. 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.

  10. On the Surface Free Energy of PVC/EVA Polymer Blends: Comparison of Different Calculation Methods.

    Science.gov (United States)

    Michalski; Hardy; Saramago

    1998-12-01

    The surface free energy of polymeric films of polyvinylchloride (PVC) + poly(ethylene-co-vinylacetate) (EVA) blends was calculated using the van Oss treatment (Lifshitz and electron donor-electron acceptor components of surface free energy) and the Owens-Wendt treatment (dispersive and nondispersive components of surface free energy). Surface free energy results were found to be greatly dependent on the calculation method and on the number of standard liquids used for contact angle measurements. The nondispersive/donor-acceptor surface free energy component and the total surface free energy of polymeric films were always higher when the van Oss treatment was used compared to the Owens-Wendt treatment. Conversely, both methods led to similar apolar/Lifshitz components. All the calculation methods were in good agreement for the surface free energy of PVC; however, a discrepancy between the methods arose as EVA content in the blends increased. It seems that there is not yet a definite solution for the calculation of solid surface free energy. Further developments of existing models are needed in order to gain consistency when calculating this important physicochemical quantity. Copyright 1998 Academic Press.

  11. Adsorption configuration of magnesium on wurtzite gallium nitride surface using first-principles calculations

    International Nuclear Information System (INIS)

    Yan Han; Gan Zhiyin; Song Xiaohui; Chen Zhaohui; Xu Jingping; Liu Sheng

    2009-01-01

    First-principles calculations of magnesium adsorption at the Ga-terminated and N-terminated {0 0 0 1} basal plane wurtzite gallium nitride surfaces have been carried out to explain the atomic-scale insight into the initial adsorption processes of magnesium doping in gallium nitride. The results reveal that magnesium adsorption on N-terminated surfaces is preferred than that on Ga-terminated surfaces. Furthermore, the surface diffusivity of magnesium atom on the N-terminated surface is much lower than that on the Ga-terminated surface, which is due to both the larger average adsorption energies and the lower adsorption distance on N-terminated surface than that on Ga-terminated surface. The results indicate that the p-type doping on the Ga-terminated surface will be better distributed than that on the N-terminated surface.

  12. 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.

  13. Size and constraint effects on mechanical and fracture behavior of micro-scale Ni/Sn3.0Ag0.5Cu/Ni solder joints

    Energy Technology Data Exchange (ETDEWEB)

    Qin, H.B. [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); Zhang, X.P., E-mail: mexzhang@scut.edu.cn [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); Zhou, M.B.; Zeng, J.B. [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); Mai, Y.-W. [Centre for Advanced Materials Technology (CAMT), School of Aerospace, Mechanical and Mechatronic Engineering J07, The University of Sydney, NSW 2006 (Australia)

    2014-11-03

    Solder joints are generally regarded as the weakest part in packaging systems and electronic assemblies in modern electronic products and devices. In this study, both experimental and finite element methods were used to characterize the mechanical behavior of micro-scale Ni/Sn3.0Ag0.5Cu/Ni sandwich-structured joints with different thickness-to-diameter ratios (R varying from 1/3 to 1/12) under quasi-static tension loading using a dynamic mechanical analyzer (DMA). Experimental results show that crack initiation and propagation in the solder matrix occur in a typical ductile manner. Compared with Cu/Sn3.0Ag0.5Cu/Cu sandwich-structured solder joints, Ni/Sn3.0Ag0.5Cu/Ni solder joints have much higher tensile strengths due to the dispersion strengthening effect through the fine Ag{sub 3}Sn particles. With decreasing R, both stiffness and tensile strength of solder joints increase obviously with decreasing coefficient of stress state and damage equivalent stress. Moreover, results of quantitative fractographic analysis by SEM and EDS display three fracture modes with decreasing R. Joints with R≥1/4 all fail by ductile fracture, those with R=1/6 fail by either ductile fracture or mixed ductile and brittle fractures, and for joints with R=1/12, brittle fracture is dominant. Furthermore, results obtained have also shown that the crack growth driving forces, K{sub I} and K{sub II}, as well as the strain energy release rate, G{sub I}, in the Ni{sub 3}Sn{sub 4} layer and at the Ni{sub 3}Sn{sub 4}/Ni interface, increase significantly with decreasing R. Hence, under tensile loading the fracture mode of solder joints changes from ductile to brittle as R is decreased.

  14. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  15. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

    Science.gov (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt

    2017-11-01

    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  16. Calculation of surface potentials at the silica-water interface using molecular dynamics: Challenges and opportunities

    Science.gov (United States)

    Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

    2018-04-01

    Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica-water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

  17. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...

  18. Calculating the sensitivity of wind turbine loads to wind inputs using response surfaces

    DEFF Research Database (Denmark)

    Rinker, Jennifer M.

    2016-01-01

    at a low computational cost. Sobol sensitivity indices (SIs) can then be calculated with relative ease using the calibrated response surface. The proposed methodology is demonstrated by calculating the total sensitivity of the maximum blade root bending moment of the WindPACT 5 MW reference model to four......This paper presents a methodology to calculate wind turbine load sensitivities to turbulence parameters through the use of response surfaces. A response surface is a high-dimensional polynomial surface that can be calibrated to any set of input/output data and then used to generate synthetic data...... turbulence input parameters: a reference mean wind speed, a reference turbulence intensity, the Kaimal length scale, and a novel parameter reflecting the nonstationarity present in the inflow turbulence. The input/output data used to calibrate the response surface were generated for a previous project...

  19. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by mea...

  20. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Shu-Cui [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China); Wang, Zhi-Gang [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhang, Ji-Lin, E-mail: zjl@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Sun, De-Hui [Changchun Institute Technology, Changchun 130012 (China); Liu, Gui-Xia, E-mail: liuguixia22@163.com [Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China)

    2015-02-01

    Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K{sub 1}, log K{sub 2} and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m{sup 2}/g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K{sub 1}, log K{sub 2}) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

  1. Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2007-01-01

    A simple procedure is introduced to use periodic Density Functional Theory calculations to estimate trends in the thermodynamics of surface alloy dissolution in acidic media. With this approach, the dissolution potentials for solute metal atoms embedded in the surface layer of various host metals...

  2. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  3. Coalbed Methane Production System Simulation and Deliverability Forecasting: Coupled Surface Network/Wellbore/Reservoir Calculation

    Directory of Open Access Journals (Sweden)

    Jun Zhou

    2017-01-01

    Full Text Available As an unconventional energy, coalbed methane (CBM mainly exists in coal bed with adsorption, whose productivity is different from conventional gas reservoir. This paper explains the wellbore pressure drop, surface pipeline network simulation, and reservoir calculation model of CBM. A coupled surface/wellbore/reservoir calculation architecture was presented, to coordinate the gas production in each calculation period until the balance of surface/wellbore/reservoir. This coupled calculation method was applied to a CBM field for predicting production. The daily gas production increased year by year at the first time and then decreased gradually after several years, while the daily water production was reduced all the time with the successive decline of the formation pressure. The production of gas and water in each well is almost the same when the structure is a star. When system structure is a dendritic surface system, the daily gas production ranked highest at the well which is the nearest to the surface system collection point and lowest at the well which is the farthest to the surface system collection point. This coupled calculation method could be used to predict the water production, gas production, and formation pressure of a CBM field during a period of time.

  4. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    Science.gov (United States)

    Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-02-01

    The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation-deprotonation behavior was determined by continuous acid-base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m2/g and large numbers of surface hydroxyl functional groups (i.e. tbnd Si-OH, tbnd Fe-OH, and tbnd Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K1, log K2) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation-deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

  5. Automated calculation of surface energy fluxes with high-frequency lake buoy data

    Science.gov (United States)

    Woolway, R. Iestyn; Jones, Ian D; Hamilton, David P.; Maberly, Stephen C; Muroaka, Kohji; Read, Jordan S.; Smyth, Robyn L; Winslow, Luke A.

    2015-01-01

    Lake Heat Flux Analyzer is a program used for calculating the surface energy fluxes in lakes according to established literature methodologies. The program was developed in MATLAB for the rapid analysis of high-frequency data from instrumented lake buoys in support of the emerging field of aquatic sensor network science. To calculate the surface energy fluxes, the program requires a number of input variables, such as air and water temperature, relative humidity, wind speed, and short-wave radiation. Available outputs for Lake Heat Flux Analyzer include the surface fluxes of momentum, sensible heat and latent heat and their corresponding transfer coefficients, incoming and outgoing long-wave radiation. Lake Heat Flux Analyzer is open source and can be used to process data from multiple lakes rapidly. It provides a means of calculating the surface fluxes using a consistent method, thereby facilitating global comparisons of high-frequency data from lake buoys.

  6. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on various...... transition-metal surfaces and show that classical nuclear dynamics does not suffice for propagation in the excited state. We present a simple Hamiltonian describing the system with parameters obtained from the excited-state potential energy surface and show that this model can describe desorption dynamics...... in both the DIET and DIMET regimes and reproduce the power-law behavior observed experimentally. We observe that the internal stretch degree of freedom in the molecules is crucial for the energy transfer between the hot electrons and the molecule when the coupling to the surface is strong....

  7. Microscopic calculation of the sticking force for nanodrops on an inclined surface

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2008-09-01

    A two-dimensional nanodrop on a vertical rough solid surface is examined using a nonlocal density functional theory in the presence of gravity. The roughness is modeled either as a chemical inhomogeneity of the solid or as a result of the decoration with pillars of a smooth homogeneous surface. From the obtained fluid density distribution, the sticking force, which opposes the drop motion along an inclined surface, and the contact angles on the lower and upper leading edges of the drop are calculated. On the basis of these results, it is shown that the macroscopically derived equation for a drop in equilibrium on an inclined surface is also applicable to nanodrops. The liquid-vapor surface tension involved in this equation was calculated for various specific cases, and the values obtained are of the same order of magnitude as those obtained in macroscopic experiments.

  8. A DFT based method for calculating the surface energies of asymmetric MoP facets

    Science.gov (United States)

    Tian, Xinxin; Wang, Tao; Fan, Lifang; Wang, Yuekui; Lu, Haigang; Mu, Yuewen

    2018-01-01

    MoP is a promising catalyst in heterogeneous catalysis. Understanding its surface stability and morphology is the first and essential step in exploring its catalytic properties. However, traditional surface energy calculation method does not work for the asymmetric termination of MoP. In this work, we reported a useful DFT based method to get the surface energies of asymmetric MoP facets. Under ideal condition, the (101) surface with mixed Mo/P termination is most stable, followed by the (100) surface, while the (001) surface is least stable. Wulff construction reveals the exposure of six surfaces on the MoP nanoparticle, where the (101) has the largest contribution. Atomistic thermodynamics results reveal the changes in surface stability orders with experimental conditions, and the (001)-P termination becomes more and more stable with increasing P chemical potential, which indicates its exposure is possible at defined conditions. Our results agree well with the previous experimental XRD and TEM data. We believe the reported method for surface energy calculation could be extended to other similar systems with asymmetric surface terminations.

  9. ASYMPTOTICAL CALCULATION OF ELECTROMAGNETIC WAVES SCATTERED FROM A DIELECTRIC COATED CYLINDRICAL SURFACE WITH PHYSICAL OPTICS APPROACH

    Directory of Open Access Journals (Sweden)

    Uğur YALÇIN

    2004-02-01

    Full Text Available In this study, quasi-optical scattering of finite source electromagnetic waves from a dielectric coated cylindrical surface is analysed with Physical Optics (PO approach. A linear electrical current source is chosen as the finite source. Reflection coefficient of the cylindrical surface is derived by using Geometrical Theory of Diffraction (GTD. Then, with the help of this coefficient, fields scattered from the surface are obtained. These field expressions are used in PO approach and surface scattering integral is determined. Evaluating this integral asymptotically, fields reflected from the surface and surface divergence coefficient are calculated. Finally, results obtained in this study are evaluated numerically and effects of the surface impedance to scattered fields are analysed. The time factor is taken as j te? in this study.

  10. Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

    Science.gov (United States)

    Slassi, A.; Hammi, M.; El Rhazouani, O.

    2017-07-01

    The surface relaxations, surface energies and electronic structures of BaO- and SnO2-terminated BaSnO3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO3 (001) is slightly less than that of the SnO2-terminated BaSnO3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO2 termination.

  11. Periodic density functional theory calculations of bulk and the (010 surface of goethite

    Directory of Open Access Journals (Sweden)

    Sparks Donald L

    2008-05-01

    Full Text Available Abstract Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT calculations were performed on the mineral goethite and its (010 surface, using the Vienna Ab Initio Simulation Package (VASP. Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer and solvated (three H2O layers (010 surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (FeO-H bond lengths are reported that may be useful in surface complexation models (SCM of the goethite (010 surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface, indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces.

  12. Ammonia synthesis over a Ru(0001) surface studied by density functional calculations

    DEFF Research Database (Denmark)

    Logadottir, Ashildur; Nørskov, Jens Kehlet

    2003-01-01

    In this paper we present DFT studies of all the elementary steps in the synthesis of ammonia from gaseous hydrogen and nitrogen over a ruthenium crystal. The stability and configurations of intermediates in the ammonia synthesis over a Ru(0001) surface have been investigated, both over a flat...... surface and over a stepped surface. The calculations show that the step sites on the surface are much more reactive than the terrace sites. The DFT results are then used to study the mechanism of promotion by alkalies over the Ru(0001) and to determine the rate-determining step in the synthesis of ammonia...

  13. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.

    Science.gov (United States)

    Horiuchi, H; Nikolov, A; Wasan, D T

    2012-11-01

    The silica/silicon wafer is widely used in the semiconductor industry in the manufacture of electronic devices, so it is essential to understand its physical chemistry and determine the surface potential at the silica wafer/water interface. However, it is difficult to measure the surface potential of a silica/silicon wafer directly due to its high electric resistance. In the present study, the three-phase contact angle (TPCA) on silica is measured as a function of the pH. The surface potential and surface charge density at the silica/water surface are calculated by a model based on the Young-Lippmann equation in conjunction with the Gouy-Chapman model for the electric double layer. In measurements of the TPCA on silica, two distinct regions were identified with a boundary at pH 9.5-showing a dominance of the surface ionization of silanol groups below pH 9.5 and a dominance of the dissolution of silica into the aqueous solution above pH 9.5. Since the surface chemistry changes above pH 9.5, the model is applied to solutions below pH 9.5 (ionization dominant) for the calculation of the surface potential and surface charge density at the silica/aqueous interface. In order to evaluate the model, a galvanic mica cell was made of a mica sheet and the surface potential was measured directly at the mica/water interface. The model results are also validated by experimental data from the literature, as well as the results obtained by the potentiometric titration method and the electro-kinetic measurements. Copyright © 2012 Elsevier Inc. All rights reserved.

  14. Calculating the SnS(010) surface electronic structure using the green function method

    Science.gov (United States)

    Jahangirli, Z. A.

    2011-08-01

    The electronic structure of the (010) surface in a layered SnS semiconductor terminating with Sn and S atomic planes is calculated by the Green function method. The electronic structure of a perfect crystal is calculated according to the linear combination of atomic orbitals (LCAO) using Slater s-, p-, and d-orbitals. Defect-induced changes in the density of states and the origin and orbital composition of electronic states in the band gap are discussed.

  15. A numerical method for calculation of electrostatic charge distribution induced on conducting surfaces

    OpenAIRE

    Saeed Hatamzadeh-Varmazyar; Zahra Masouri

    2014-01-01

    The focus of this article is on calculation of electrostatic charge distribution induced on conducting surfaces. For this purpose, the integral equation concept is used for mathematical modeling of the problem. A special set of exponential basis functions is introduced and defined to be used in formulation of a numerical method for solving the integral equation to obtain the charge distribution. The method is numerically evaluated via calculation of charge density for some structures by which...

  16. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations

    Science.gov (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi

    2017-07-01

    The density functional theory (DFT) calculations were carried out to evaluate the adhesion energy of the oxide layer to the metal-doped surface of hydrogen storage material, aluminum hydride (alane, AlH3). The total energy calculations using slab model revealed that the surface doping of some metals to aluminum hydride weakens the adhesion strength of the oxide layer. The influence of titanium, iron, cobalt, and zirconium doping on adhesion strength were evaluated. Except for iron doping, the adhesion strength becomes weak by the doping.

  17. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

    International Nuclear Information System (INIS)

    Levesque, M.

    2010-11-01

    Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

  18. Calculations of Trapping and Desorption in Heavy Atom Collisions with Surfaces

    OpenAIRE

    Fan, Guoqing; Manson, J. R.

    2008-01-01

    Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate desorption. Comparisons are made with recent experimental data for xenon scattering from molten gallium and indium, systems for which the rare gas is heavier than the surface atoms. The good agreement with the data obtained for both time-of-flight energy-resolved spe...

  19. Numerical Calculation of the Correlation Moments of the Sound Field Scattered by a Rough Surface

    Science.gov (United States)

    Baranov, V. F.; Gulin, É. P.

    2000-05-01

    Numerically calculated two-dimensional correlation moments of the surface-scattered sound field are presented in the form of correlation surfaces and analyzed. The models of three-dimensional anisotropic and two-dimensional quasi-harmonic surface waves are considered. Data are presented on the angular dependence of the space-time correlation domains of the scattered sound field for receivers spaced across the propagation path in both horizontal and vertical directions, as well as on the shapes of the time-frequency and space-frequency correlation domains.

  20. The FLUFF code for calculating finned surface heat transfer -description and user's guide

    International Nuclear Information System (INIS)

    Fry, C.J.

    1985-08-01

    FLUFF is a computer code for calculating heat transfer from finned surfaces by convection and radiation. It can also represent heat transfer by radiation to a partially emitting and absorbing medium within the fin cavity. The FLUFF code is useful not only for studying the behaviour of finned surfaces but also for deriving heat fluxes which can be applied as boundary conditions to other heat transfer codes. In this way models of bodies with finned surfaces may be greatly simplified since the fins need not be explicitly represented. (author)

  1. A method for calculating the time-dependent surface temperature of a cylinder containing radioactive waste

    International Nuclear Information System (INIS)

    Fynbo, P.B.

    1981-02-01

    A method is described by which the surface temperature of a steel cylinder containing radioactive waste can be calculated. The method assumes a time-dependent continuous line source in cylindrical symmetry and it applies Laplace transformation. The resultant laplace transform is approximated and then inverted (by convolution). The method is computationally fast and future generalisations to similar problems are suggested. (author)

  2. The Effect of Images on Surface Potential and Resistance Calculation of Grounding Systems

    Directory of Open Access Journals (Sweden)

    MARTINS, A.

    2015-05-01

    Full Text Available In the grounding systems with a two layers soil, the calculation of the surface potential using the image method is sometimes impossible due to singularities, avoiding researchers to use the method for electrodes in the bottom layer. In the literature this problem solution is refereed as unreliable or solved with other more complex methods. This paper presents a new approach to calculate the surface potentials in a two. layer soil, for electrodes in the bottom layer, when images are at surface. The singularities in computing surface voltage, when the first image upwards lies at surface, are analysed and it's shown that a small change in top layer thickness allows an approximate solution. Surface potentials due to grid conductor are also considered and the values of resistance are compared with those from other methodologies. Singularities for a ground rod that crosses the two layers are also treated. The obtained values of resistance are not satisfactory, due to lower segments images that overlap the upper segments. This paper also proposes shifting the surface of the upper part of the ground rod, in the upper layer, or taking the modulus of the mutual resistance, to overcome this difficulty.

  3. Methodology for calculating the volume of condensate droplets on topographically modified, microgrooved surfaces.

    Science.gov (United States)

    Sommers, A D

    2011-05-03

    Liquid droplets on micropatterned surfaces consisting of parallel grooves tens of micrometers in width and depth are considered, and a method for calculating the droplet volume on these surfaces is presented. This model, which utilizes the elongated and parallel-sided nature of droplets condensed on these microgrooved surfaces, requires inputs from two droplet images at ϕ = 0° and ϕ = 90°--namely, the droplet major axis, minor axis, height, and two contact angles. In this method, a circular cross-sectional area is extruded the length of the droplet where the chord of the extruded circle is fixed by the width of the droplet. The maximum apparent contact angle is assumed to occur along the side of the droplet because of the surface energy barrier to wetting imposed by the grooves--a behavior that was observed experimentally. When applied to water droplets condensed onto a microgrooved aluminum surface, this method was shown to calculate the actual droplet volume to within 10% for 88% of the droplets analyzed. This method is useful for estimating the volume of retained droplets on topographically modified, anisotropic surfaces where both heat and mass transfer occur and the surface microchannels are aligned parallel to gravity to assist in condensate drainage.

  4. A model expansion criterion for treating surface topography in ray path calculations using the eikonal equation

    International Nuclear Information System (INIS)

    Ma, Ting; Zhang, Zhongjie

    2014-01-01

    Irregular surface topography has revolutionized how seismic traveltime is calculated and the data are processed. There are two main schemes for dealing with an irregular surface in the seismic first-arrival traveltime calculation: (1) expanding the model and (2) flattening the surface irregularities. In the first scheme, a notional infill medium is added above the surface to expand the physical space into a regular space, as required by the eikonal equation solver. Here, we evaluate the chosen propagation velocity in the infill medium through ray path tracking with the eikonal equation-solved traveltime field, and observe that the ray paths will be physically unrealistic for some values of this propagation velocity. The choice of a suitable propagation velocity in the infill medium is crucial for seismic processing of irregular topography. Our model expansion criterion for dealing with surface topography in the calculation of traveltime and ray paths using the eikonal equation highlights the importance of both the propagation velocity of the infill physical medium and the topography gradient. (paper)

  5. Simulation calculations of physical sputtering and reflection coefficient of plasma-irradiated carbon surface

    International Nuclear Information System (INIS)

    Kawamura, T.; Ono, T.; Yamamura, Y.

    1994-08-01

    Physical sputtering yields from the carbon surface irradiated by the boundary plasma are obtained with the use of a Monte Carlo simulation code ACAT. The yields are calculated for many random initial energy and angle values of incident protons or deuterons with a Maxwellian velocity distribution, and then averaged. Here the temperature of the boundary plasma, the sheath potential and the angle δ between the magnetic field line and the surface normal are taken into account. A new fitting formula for an arrangement of the numerical data of sputtering yield is introduced, in which six fitting parameters are determined from the numerical results and listed. These results provide a way to estimate the erosion of carbon materials irradiated by boundary plasma. The particle reflection coefficients for deuterons and their neutrals from a carbon surface are also calculated by the same code and presented together with, for comparison, that for the case of monoenergetic normal incidence. (author)

  6. Effects of heat treatment on toughness of austempered ductile cast iron with Cu and Ni; Cu-Ni tenka osutenpa chutetsu no jinsei ni oyobosu netsushori no eikyo

    Energy Technology Data Exchange (ETDEWEB)

    Aoyama, M.; Takatsu, M.; Takagi, H

    1998-08-25

    The alloying of ductile cast iron with Cu and Ni is effective for the structural control in austemper heat treatment. Use of this type of cast iron is provided to produce cast iron materials with extremely high toughness and strength. In this study, the effects of austempering conditions and the addition of Cu and Ni on toughness of ductile cast iron are investigated. In austemper heat treatment, impact absorbed energy is increased by raising the austempering temperature. However, at high austempering temperatures exceeding 3.6 ks at 673K, the formation of fine pearlite proceeded, resulting in a marked decrease in the impact absorbed energy. Addition of Cu-Ni in the cast iron resulted in greater impact absorbed energy and tensile strength at any temperature during the austempering treatment. It depends on the suppression of precipitation beginning of fine pearlite and the stabilization of retained austenite. Furthermore, this cast iron alloy reduced the change in impact absorbed energy and tensile strength, induced during the austempering time. 15 refs., 12 figs., 1 tab.

  7. 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.

  8. 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.

  9. 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.

  10. Anthropogenic impacts in North Poland over the last 1300 years - A record of Pb, Zn, Cu, Ni and S in an ombrotrophic peat bog

    International Nuclear Information System (INIS)

    De Vleeschouwer, Francois; Fagel, Nathalie; Cheburkin, Andriy; Pazdur, Anna; Sikorski, Jaroslaw; Mattielli, Nadine; Renson, Virginie; Fialkiewicz, Barbara; Piotrowska, Natalia; Le Roux, Gael

    2009-01-01

    Lead pollution history over Northern Poland was reconstructed for the last ca. 1300 years using the elemental and Pb isotope geochemistry of a dated Polish peat bog. The data show that Polish Pb-Zn ores and coal were the main sources of Pb, other heavy metals and S over Northern Poland up until the industrial revolution. After review of the potential mobility of each element, most of the historical interpretation was based on Pb and Pb isotopes, the other chemical elements (Zn, Cu, Ni, S) being considered secondary indicators of pollution. During the last century, leaded gasoline also contributed to anthropogenic Pb pollution over Poland. Coal and Pb-Zn ores, however, remained important sources of pollution in Eastern European countries during the last 50 years, as demonstrated by a high 206 Pb/ 207 Pb ratio (1.153) relative to that of Western Europe (ca. 1.10). The Pb data for the last century were also in good agreement with modelled Pb inventories over Poland and the Baltic region.

  11. Speciation of heavy metals Cu, Ni and Zn by modified BCR sequential extraction procedure in sediments from Banten Bay, Banten Province, Indonesia

    Science.gov (United States)

    Lestari; Budiyanto, F.; Hindarti, D.

    2018-02-01

    Banten Bay is categorized as a marine area that is busy with marine tourism activities, settlements and also industries. One potential impact of the condition is the occurrence of pollution from both industrial and domestic sources, erosion and sedimentation in the coastal environment. Samples were collected from 25 representative stations in April 2016. Chemical speciation of three heavy metals (Cu, Ni, and Zn) was studied using a modified sequential extraction procedure proposed by the European Standard, Measurements and Testing (SM&T) program, formerly the Community Bureau of Reference (BCR). The aims of this study are to determine geochemical speciation of 4 bounds of metal: acid-soluble, reducible, oxidizable and residual, and to assess their impacts in the sediments of Banten Bay, Indonesia. The result shows that the percentage of Copper (45.90-83.75%), Nickel (18.28-65.66%), and Zinc (30.45-79.51%) were mostly accumulated in residual fraction of the total concentrations. The Risk Assessment Code (RAC) reveals that about 0-7.07% of Copper and 1.11-24.35 % of Zinc at sites exist in exchangeable fraction and therefore, they are in low risk category. While 7.34-34.90 of Ni at sites exists in exchangeable fraction and therefore, it is in medium risk category to aquatic environment.

  12. 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%.

  13. 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.

  14. Interaction of C2H with molecular hydrogen: Ab initio potential energy surface and scattering calculations

    Science.gov (United States)

    Dagdigian, Paul J.

    2018-01-01

    The potential energy surface (PES) describing the interaction of the ethynyl (C2H) radical in its ground X˜ 2Σ+ electronic state with molecular hydrogen has been computed through restricted coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(T)], with the assumption of fixed molecular geometries. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate constants. A representative set of energy dependent state-to-state cross sections is presented and discussed. The PES and cross sections for collisions of H2(j = 0) are compared with a previous study [F. Najar et al., Chem. Phys. Lett. 614, 251 (2014)] of collisions of C2H with H2 treated as a spherical collision partner. Good agreement is found between the two sets of calculations when the H2 molecule in the present calculation is spherically averaged.

  15. FreeSASA: An open source C library for solvent accessible surface area calculations.

    Science.gov (United States)

    Mitternacht, Simon

    2016-01-01

    Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards' and Shrake and Rupley's approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  16. Calculated dose factors for the radiosensitive tissues in bone irradiated by surface-deposited radionuclides

    International Nuclear Information System (INIS)

    Spiers, F.W.; Whitwell, J.R.; Beddoe, A.H.

    1978-01-01

    The method of calculating dose factors for the haemopoietic marrow and endosteal tissues in human trabecular bone, used by Whitwell and Spiers for volume-seeking radionuclides, has been developed for the case of radionuclides which are deposited as very thin layers on bone surfaces. The Monte Carlo method is again used, but modifications to the computer program are made to allow for a surface rather than a volume source of particle emission. The principal change is the introduction of a surface-orientation factor which is shown to have a value of approximately 2, varying slightly with bone structure. Results are given for β-emitting radionuclides ranging from 171 Tm(anti Esub(β) = 0.025 MeV) to 90 Y(anti Esub(β) = 0.93 MeV), and also for the α-emitter 239 Pu. It is shown that where the particle ranges are short compared with the dimensions of the bone structures the dose factors for the surface seekers are much greater than those for the volume seekers. For long range particles the dose factors for surface- and volume-seeking radionuclides converge. Comparisons are given relating the dose factors calculated in this paper on the basis of measured bone structures to those of other workers based on single plane geometry. (author)

  17. SLOWNESS SURFACE CALCULATION FOR DIFFERENT MEDIA USING THE SYMBOLIC MATHEMATICS LANGUAGE MAPLE®

    Directory of Open Access Journals (Sweden)

    Piedrahita Carlos

    2004-06-01

    Full Text Available Starting from the equation in different media, we obtain the different type of waves that can exists in such media. The evaluation of the eigenvalues and eigenvectors let us construct the slowness surfaces. In general complex calculations case have to be made. In this work, routines were implemented in the symbolic language MAPLE® and the slowness surfaces were plotted. This work is relevant for the modelling of equivalent media that simulates natural fractured reservoirs, like those common in the Colombian foothills. It is important to understand the seismic response of this reservoirs for exploration of this areas.

  18. CASSCF/CI calculations of electronic states and potential energy surfaces of PtH2

    International Nuclear Information System (INIS)

    Balasubramanian, K.

    1987-01-01

    Complete active space MCSCF followed by MRSDCI (multireference singles and doubles configuration interaction) calculations are carried out on the electronic states of PtH 2 . Spin--orbit interaction is introduced using a relativistic configuration interaction scheme on PtH + whose d orbital Mulliken population is close to that of the d population of PtH 2 and thus enables calculation of spin--orbit splittings for the electronic states of PtH 2 . The bending potential energy surfaces of the 1 A 1 and 3 A 1 states are obtained. The 1 A 1 surface has a bent minimum and dissociates almost without a barrier into Pt( 1 S 0 ) and H 2 , while the 3 A 1 state has a large (--55 kcal/mol) barrier to dissociation into Pt( 3 D 3 )+H 2 . The ground state of PtH 2 is a bent 1 A 1 state (θ = 85 0 )

  19. Extrapolated renormalization group calculation of the surface tension in square-lattice Ising model

    International Nuclear Information System (INIS)

    Curado, E.M.F.; Tsallis, C.; Levy, S.V.F.; Oliveira, M.J. de

    1980-06-01

    By using self-dual clusters (whose sizes are characterized by the numbers b=2, 3, 4, 5) within a real space renormalization group framework, the longitudinal surface tension of the square-lattice first-neighbour 1/2-spin ferromagnetic Ising model is calculated. The exact critical temperature T sub(c) is recovered for any value of b; the exact assymptotic behaviour of the surface tension in the limit of low temperatures is analytically recovered; the approximate correlation length critical exponents monotonically tend towards the exact value ν=1 (which, at two dimensions, coincides with the surface tension critical exponent μ) for increasingly large cells; the same behaviour is remarked in what concerns the approximate values for the surface tension amplitude in the limit T→T sub(c). Four different numerical procedures are developed for extrapolating to b→infinite the renormalization group results for the surface tension, and quite satisfactory agreement is obtained with Onsager's exact expression (error varying from zero to a few percent on the whole temperature domain). Furthermore the set of RG surface tensions is compared with a set of biased surface tensions (associated to appropriate misfit seams), and find only fortuitous coincidence among them. (Author) [pt

  20. Calculation of acoustic field based on laser-measured vibration velocities on ultrasonic transducer surface

    Science.gov (United States)

    Hu, Liang; Zhao, Nannan; Gao, Zhijian; Mao, Kai; Chen, Wenyu; Fu, Xin

    2018-05-01

    Determination of the distribution of a generated acoustic field is valuable for studying ultrasonic transducers, including providing the guidance for transducer design and the basis for analyzing their performance, etc. A method calculating the acoustic field based on laser-measured vibration velocities on the ultrasonic transducer surface is proposed in this paper. Without knowing the inner structure of the transducer, the acoustic field outside it can be calculated by solving the governing partial differential equation (PDE) of the field based on the specified boundary conditions (BCs). In our study, the BC on the transducer surface, i.e. the distribution of the vibration velocity on the surface, is accurately determined by laser scanning measurement of discrete points and follows a data fitting computation. In addition, to ensure the calculation accuracy for the whole field even in an inhomogeneous medium, a finite element method is used to solve the governing PDE based on the mixed BCs, including the discretely measured velocity data and other specified BCs. The method is firstly validated on numerical piezoelectric transducer models. The acoustic pressure distributions generated by a transducer operating in an homogeneous and inhomogeneous medium, respectively, are both calculated by the proposed method and compared with the results from other existing methods. Then, the method is further experimentally validated with two actual ultrasonic transducers used for flow measurement in our lab. The amplitude change of the output voltage signal from the receiver transducer due to changing the relative position of the two transducers is calculated by the proposed method and compared with the experimental data. This method can also provide the basis for complex multi-physical coupling computations where the effect of the acoustic field should be taken into account.

  1. A finite-density calculation of the surface tension of isotropic-nematic interfaces

    International Nuclear Information System (INIS)

    Moore, B.G.; McMullen, W.E.

    1992-01-01

    The surface tension of the isotropic-nematic interface in a fluid of intermediate-sized hard particles is studied and calculated. The transition from isotropic to nematic is fixed to occur in a continuous fashion by varying the biaxiality of the model particles. A reversal in the preferred orientation of the bulk nematic relative to the isotropic-nematic interface suggests an oblique orientation of the bulk nematic. 32 refs., 8 figs

  2. 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.

  3. 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.)

  4. Response surfaces and sensitivity analyses for an environmental model of dose calculations

    International Nuclear Information System (INIS)

    Iooss, Bertrand; Van Dorpe, Francois; Devictor, Nicolas

    2006-01-01

    A parametric sensitivity analysis is carried out on GASCON, a radiological impact software describing the radionuclides transfer to the man following a chronic gas release of a nuclear facility. An effective dose received by age group can thus be calculated according to a specific radionuclide and to the duration of the release. In this study, we are concerned by 18 output variables, each depending of approximately 50 uncertain input parameters. First, the generation of 1000 Monte-Carlo simulations allows us to calculate correlation coefficients between input parameters and output variables, which give a first overview of important factors. Response surfaces are then constructed in polynomial form, and used to predict system responses at reduced computation time cost; this response surface will be very useful for global sensitivity analysis where thousands of runs are required. Using the response surfaces, we calculate the total sensitivity indices of Sobol by the Monte-Carlo method. We demonstrate the application of this method to one site of study and to one reference group near the nuclear research Center of Cadarache (France), for two radionuclides: iodine 129 and uranium 238. It is thus shown that the most influential parameters are all related to the food chain of the goat's milk, in decreasing order of importance: dose coefficient 'effective ingestion', goat's milk ration of the individuals of the reference group, grass ration of the goat, dry deposition velocity and transfer factor to the goat's milk

  5. High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: first principles calculations.

    Science.gov (United States)

    Patterson, C H

    2012-09-07

    Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.

  6. On the calculation of principle curvatures of the left-ventricular surfaces.

    Science.gov (United States)

    Claus, Piet; Choi, Hon Fai; D'hooge, Jan; Rademakers, Frank E

    2008-01-01

    A local description of the shape of the left ventricle is relevant in assessing the process of adverse ventricular remodeling, associated with most cardiac pathologies, and in monitoring reverse remodeling by therapy. To quantify local shape of the left ventricle, one can calculate the curvature of its epicardial or endocardial surface. The 3D geometry of the heart and especially the ventricles, can typically be described using finite element meshes. From a mathematical point of view these meshes provide a local parametrization of the surface in the 3-dimensional space. We discuss the analytic derivation of the principle curvatures of the left-ventricular surfaces given their smooth finite-element meshes and apply this derivation to assess the regional shape of the normal porcine left ventricle.

  7. The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

    Science.gov (United States)

    Ma, Xia-Xia; Li, Ze-Sheng

    2018-01-01

    Oxygen molecule has a negative effect on perovskite solar cells, which has been investigated experimentally. However, detailed theoretical research is still rare. This study presents a microscopic view to reveal the interaction mechanism between O2 and perovskite based on the first-principles calculation. The results show that O2 is adsorbed on the (100) surface of MAPbI3 perovskite mainly by Van der Waals force. O2 adsorption makes the MAPbI3 surface generate a small number of positive charges, which leads to the increase of the work function of the MAPbI3 surface. This is in agreement with the experimental measurement. And increased work function of MAPbI3 surface is not beneficial to electron transfer from perovskite to electronic extraction layer (such as TiO2). Comparison of the density of states (DOS) of the clean (100) surface and the adsorbed system shows that an in-gap state belonging to O2 appears, which can explain the phenomenon observed from experiments that electron transfers from the surface of perovskite to O2 to form superoxide. The theoretical power conversion efficiency of the system with and without O2 adsorption is evaluated, and it turns out that the power conversion efficiency of the system with O2 adsorption is slightly lower than that of the system without O2 adsorption. This result indicates that avoiding the introduction of O2 molecules between perovskite and electronic extraction layer is beneficial to the perovskite solar cell.

  8. X-ray tube output based calculation of patient entrance surface dose: validation of the method

    Energy Technology Data Exchange (ETDEWEB)

    Harju, O.; Toivonen, M.; Tapiovaara, M.; Parviainen, T. [Radiation and Nuclear Safety Authority, Helsinki (Finland)

    2003-06-01

    X-ray departments need methods to monitor the doses delivered to the patients in order to be able to compare their dose level to established reference levels. For this purpose, patient dose per radiograph is described in terms of the entrance surface dose (ESD) or dose-area product (DAP). The actual measurement is often made by using a DAP-meter or thermoluminescent dosimeters (TLD). The third possibility, the calculation of ESD from the examination technique factors, is likely to be a common method for x-ray departments that do not have the other methods at their disposal or for examinations where the dose may be too low to be measured by the other means (e.g. chest radiography). We have developed a program for the determination of ESD by the calculation method and analysed the accuracy that can be achieved by this indirect method. The program calculates the ESD from the current time product, x-ray tube voltage, beam filtration and focus- to-skin distance (FSD). Additionally, for calibrating the dose calculation method and thereby improving the accuracy of the calculation, the x-ray tube output should be measured for at least one x-ray tube voltage value in each x-ray unit. The aim of the present work is to point out the restrictions of the method and details of its practical application. The first experiences from the use of the method will be summarised. (orig.)

  9. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    Science.gov (United States)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  10. 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.

  11. Electron propagator and surface Green's function calculations in transport molecular junctions

    Science.gov (United States)

    Kletsov, Aleksey

    A new theoretical approach to the calculation of electrical current through a molecular wire, based on ab initio electron propagator methodology, is proposed. The analytical expression for electric current is derived for an arbitrary number of terminal transport orbitals, which is given in terms of Dyson poles, Dyson pole strengths, overlap matrix elements, and expansion coefficients of atomic wavefunctions. The proposed approach is applied to calculations of the current-voltage characteristics of the transport molecular junction with a 1,4-benzene dithiol (BDT) molecule as a bridge. The obtained current-voltage characteristics exhibit negative differential resistance, that can be used in practical electronic devices. From the analysis of the output data, the origin of negative differential resistance in BDT molecular wire is explained. The observation of negative differential resistance in transport molecular devices based on a BDT molecule is predicted for certain Fermi energies. To discover the predicted effect, experimentalists should search for the appropriate Fermi energy by varying metal electrodes, coated by a gold monolayer. In addition, a novel computational method for non-recursive calculations of the surface Green's function matrices, using an infinite number of principal layers, is proposed. This method is employed to calculate the spectral function of the gold and aluminum surfaces. It is shown that the surface spectral function of the metal electrode dependence on applied voltage and this dependence can significantly change the electric current through a molecular wire. The new ab initio methods and computational results presented in this work allow for the prediction of novel devices with unusual properties that can be used in nanotechnology applications.

  12. Gold and silver in PGE-Cu-Ni and PGE ores of the Noril'sk deposits, Russia

    Science.gov (United States)

    Sluzhenikin, Sergey F.; Mokhov, Andrey V.

    2015-04-01

    Gold and silver contents in Noril'sk ore are controlled by the amount of sulphides and bulk Cu grade. Relative concentrations, re-calculated to 100 % sulphide, depend on type of ore: they are higher for disseminated ore than for massive ore and are the highest for low-sulphide platinum ore. Gold occurs mainly as high-fineness Au-Ag alloy in pyrrhotite-rich ore, whereas silver enters chalcopyrite mainly as solid solution. Increase in Cu grade correlates with an increase in the concentration of silver in chalcopyrite. Gold and silver form discrete minerals such as Au-Cu alloys, Au-Ag alloys, tellurides, sulphides, selenides, sulphobismuthides, Ag and Ag-Pd chlorides in Cu-rich ores; they also enter the structures of complex platinum-group minerals. The Au-Ag mineralisation is related to the post-magmatic hydrothermal stage under temperature conditions of 350-50 °C. Silver entered crystallizing chalcopyrite in solid solution in the late-magmatic stage, while all of the gold and the remainder of the silver and some platinum-group elements were transported predominantly as chloride and hydrosulphide complexes in hydrothermal fluids.

  13. 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.

  14. Calculation of Long-Term Averages of Surface Air Temperature Based on Insolation Data

    Science.gov (United States)

    Fedorov, V. M.; Grebennikov, P. B.

    2017-12-01

    The solar radiation coming to the Earth's ellipsoid is considered without taking into account the atmosphere on the basis of the astronomical ephemerides for the time interval from 3000 BC to 3000 AD. Using the regression equations between the Earth's insolation and near-surface air temperature, the insolation annual and semiannual climatic norms of near-surface air temperature for the Earth as a whole and the hemispheres are calculated in intervals of 30 years for the period from 2930 BC to 2930 AD with 100 and 900- to 1000-year time steps. The analysis shows that the annual insolation rates of the near-surface air temperature of the Earth and the hemispheres decrease at all intervals. The semiannual insolation rates of the near-surface air temperature increase in winter and decrease in summer. This means that the seasonal difference decreases. The annual and semiannual rates of insolation near-surface air temperature of the Earth increase in the equatorial and decrease in the polar regions; the latitudinal contrast increases. The interlatitudinal gradient is higher in the Southern Hemisphere. It practically does not change in winter and increases in summer, most strongly in the Southern Hemisphere.

  15. J-Integral Calculation by Finite Element Processing of Measured Full-Field Surface Displacements

    OpenAIRE

    Barhli, S. M.; Mostafavi, Mahmoud; Cinar, Ahmet; Hollis, David; Marrow, James

    2017-01-01

    © 2017 The Author(s)A novel method has been developed based on the conjoint use of digital image correlation to measure full field displacements and finite element simulations to extract the strain energy release rate of surface cracks. In this approach, a finite element model with imported full-field displacements measured by DIC is solved and the J-integral is calculated, without knowledge of the specimen geometry and applied loads. This can be done even in a specimen that develops crack ti...

  16. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  17. Acetone gas sensing mechanism on zinc oxide surfaces: A first principles calculation

    Science.gov (United States)

    Sadeghian Lemraski, M.; Nadimi, E.

    2017-03-01

    Semiconducting metal oxide gas sensors have attracted growing interest as a result of their outstanding performance in the bio and industrial applications. Nevertheless, the sensing mechanism is yet not totally understood. In this study, we extensively investigate the adsorption mechanism of acetone molecule on ZnO-based thin film sensors by performing ab initio density functional theory calculations and employing quantum molecular dynamic simulations. Since the sensitivity of a metal oxide sensor is exceedingly depends on molecular oxygen exposure and operating temperature, we explore the competitive adsorption of acetone and oxygen molecule on the most stable orientation of ZnO surface (10 1 ̅ 0) at different temperatures. Results indicate that at elevated temperatures acetone gains required thermal energy to remove preadsorbed oxygen molecule from the surface in a competitive process. We will show that this competition is responsible for the resistive switching behavior in the ZnO-based gas sensors.

  18. Calculated Fermi surface properties of LaSn3 and YSn3 under pressure

    International Nuclear Information System (INIS)

    Kanchana, V.

    2012-01-01

    The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn 3 and YSn 3 intermetallic compounds are studied under pressure within the frame work of density functional theory including spin-orbit coupling. The LaSn 3 Fermi surface consists of two sheets, of which the second is very complex. Under pressure a third sheet appears around compression V/V 0 =0.94, while a small topology changes in the second sheet is seen at compression V/V 0 =0.90. This may be in accordance with the anomalous behavior in the superconducting transition temperature observed in LaSn 3 , which has been suggested to reflect a Fermi surface topological transition, along with a non-monotonic pressure dependence of the density of states at the Fermi level. The similar behavior is not observed in YSn 3 for which the Fermi surface includes three sheets already at ambient conditions, and the topology remains unchanged under pressure. The reason for the difference in behavior between LaSn 3 and YSn 3 is the role of spin-orbit coupling and the hybridization of La-4f state with the Sn-p state in the vicinity of the Fermi level, which is well explained using the band structure calculation. The elastic constants and related mechanical properties are calculated at ambient as well as at elevated pressures. The elastic constants increase with pressure for both compounds and satisfy the conditions for mechanical stability under pressure. (author)

  19. Calculation of three-dimensional fluid flow with multiple free surfaces

    International Nuclear Information System (INIS)

    Vander Vorst, M.J.; Chan, R.K.C.

    1978-01-01

    This paper presents a method for computing incompressible fluid flows with multiple free surfaces which are not restricted in their orientation. The method is presented in the context of the three-dimensional flow in a Mark I reactor pressure suppression system immediately following a postulated loss of coolant accident. The assumption of potential flow is made. The numerical method is a mixed Eulerian-Lagrangian formulation with the interior treated as Eulerian and the free surfaces as Lagrangian. The accuracy of solution hinges on the careful treatment of two important aspects. First, the Laplace equation for the potential is solved at interior points of the Eulerian finite difference mesh using a three-dimensional ''irregular star'' so that boundary conditions can be imposed at the exact position of the free surface. Second, the Lagrangian free surfaces are composed of triangular elements, upon each vertex of which is applied the fully nonlinear Bernoulli equation. One result of these calculations is the transient load on the suppression vessel during the vent clearing and bubble formation events of a loss of coolant accident

  20. Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations.

    Science.gov (United States)

    Wang, Xinye; Huang, Yaji; Pan, Zhigang; Wang, Yongxing; Liu, Changqi

    2015-09-15

    Kaolinite can be used as the in-furnace sorbent/additive to adsorb lead (Pb) vapor at high temperature. In this paper, the adsorptions of Pb atom, PbO molecule and PbCl2 molecule on kaolinie surfaces were investigated by density functional theory (DFT) calculation. Si surface is inert to Pb vapor adsorption while Al surfaces with dehydroxylation are active for the unsaturated Al atoms and the O atoms losing H atoms. The adsorption energy of PbO is much higher than that of Pb atom and PbCl2. Considering the energy barriers, it is easy for PbO and PbCl2 to adsorb on Al surfaces but difficult to escape. The high energy barriers of de-HCl process cause the difficulties of PbCl2 to form PbO·Al2O3·2SiO2 with kaolinite. Considering the inertia of Si atoms and the activity of Al atoms after dehydroxylation, calcination, acid/alkali treatment and some other treatment aiming at amorphous silica producing and Al activity enhancement can be used as the modification measures to improve the performance of kaolinite as the in-furnace metal capture sorbent. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Methods for the calculation of derived working limits for surface contamination by low-toxicity radionuclides

    International Nuclear Information System (INIS)

    Gibson, J.A.B.; Wrixon, A.D.

    1979-01-01

    Surface contamination is often measured as an indication of the general spread of radioactive contamination in a particular place. Derived working limits, (DWLs) for surface contamination provide figures against which to assess the significance of measurements. Derived working limits for surface contamination were first established for use in the nuclear energy industry. They were designed to cope with a wide range of unspecified radionuclides and were therefore based on the assumption that the contamination was due to the presence of the most hazardous radionuclides, e.g. 90 Sr, 210 Pb, 226 Ra and 239 Pu. While this assumption may still be appropriate when the radionuclide mixture is unknown, there are now many specialized uses of particular low-toxicity radionuclides in universities, hospitals and general industry. If it is known that only a particular radionuclide is present, the general DWL can be replaced by a more specific value. The methods for calculating DWLs for some of the more commonly employed low-toxicity radionuclides are described. The exposure pathways considered are (a) external radiation of the skin and inhalation of airborne material from contaminated surfaces in active areas; (b) external irradiation of the skin and ingestion from contaminated skin. Some consideration is given to the effect of the revised dose equivalent limits in the most recent recommendations of ICRP. (author)

  2. First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

    Science.gov (United States)

    Aspera, Susan Meñez; Arevalo, Ryan Lacdao; Shimizu, Koji; Kishida, Ryo; Kojima, Kazuki; Linh, Nguyen Hoang; Nakanishi, Hiroshi; Kasai, Hideaki

    2017-06-01

    The phase stability and surface effects on binary transition metal nano-alloy systems were investigated using density functional theory-based first principles calculations. In this study, we evaluated the cohesive and alloying energies of six binary metal alloy bulk systems that sample each type of alloys according to miscibility, i.e., Au-Ag and Pd-Ag for the solid solution-type alloys (SS), Pd-Ir and Pd-Rh for the high-temperature solid solution-type alloys (HTSS), and Au-Ir and Ag-Rh for the phase-separation (PS)-type alloys. Our results and analysis show consistency with experimental observations on the type of materials in the bulk phase. Varying the lattice parameter was also shown to have an effect on the stability of the bulk mixed alloy system. It was observed, particularly for the PS- and HTSS-type materials, that mixing gains energy from the increasing lattice constant. We furthermore evaluated the surface effects, which is an important factor to consider for nanoparticle-sized alloys, through analysis of the (001) and (111) surface facets. We found that the stability of the surface depends on the optimization of atomic positions and segregation of atoms near/at the surface, particularly for the HTSS and the PS types of metal alloys. Furthermore, the increase in energy for mixing atoms at the interface of the atomic boundaries of PS- and HTSS-type materials is low enough to overcome by the gain in energy through entropy. These, therefore, are the main proponents for the possibility of mixing alloys near the surface.

  3. High-accuracy water potential energy surface for the calculation of infrared spectra

    Science.gov (United States)

    Mizus, Irina I.; Kyuberis, Aleksandra A.; Zobov, Nikolai F.; Makhnev, Vladimir Yu.; Polyansky, Oleg L.; Tennyson, Jonathan

    2018-03-01

    Transition intensities for small molecules such as water and CO2 can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H216O) is produced starting from an ab initio PES which is then refined to empirical rovibrational energy levels. Variational nuclear motion calculations using this PES reproduce the fitted energy levels with a standard deviation of 0.011 cm-1, approximately three times their stated uncertainty. The use of wave functions computed with this refined PES is found to improve the predicted transition intensities for selected (problematic) transitions. A new room temperature line list for H216O is presented. It is suggested that the associated set of line intensities is the most accurate available to date for this species. This article is part of the theme issue `Modern theoretical chemistry'.

  4. High-accuracy water potential energy surface for the calculation of infrared spectra.

    Science.gov (United States)

    Mizus, Irina I; Kyuberis, Aleksandra A; Zobov, Nikolai F; Makhnev, Vladimir Yu; Polyansky, Oleg L; Tennyson, Jonathan

    2018-03-13

    Transition intensities for small molecules such as water and CO 2 can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H 2 16 O) is produced starting from an ab initio PES which is then refined to empirical rovibrational energy levels. Variational nuclear motion calculations using this PES reproduce the fitted energy levels with a standard deviation of 0.011 cm -1 , approximately three times their stated uncertainty. The use of wave functions computed with this refined PES is found to improve the predicted transition intensities for selected (problematic) transitions. A new room temperature line list for H 2 16 O is presented. It is suggested that the associated set of line intensities is the most accurate available to date for this species.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  5. Calculation of electrical potentials on the surface of a realistic head model by finite differences

    International Nuclear Information System (INIS)

    Lemieux, L.; McBride, A.; Hand, J.W.

    1996-01-01

    We present a method for the calculation of electrical potentials at the surface of realistic head models from a point dipole generator based on a 3D finite-difference algorithm. The model was validated by comparing calculated values with those obtained algebraically for a three-shell spherical model. For a 1.25 mm cubic grid size, the mean error was 4.9% for a superficial dipole (3.75 mm from the inner surface of the skull) pointing in the radial direction. The effect of generator discretization and node spacing on the accuracy of the model was studied. Three values of the node spacing were considered: 1, 1.25 and 1.5 mm. The mean relative errors were 4.2, 6.3 and 9.3%, respectively. The quality of the approximation of a point dipole by an array of nodes in a spherical neighbourhood did not depend significantly on the number of nodes used. The application of the method to a conduction model derived from MRI data is demonstrated. (author)

  6. Evolution du Pb, Zn, Cu, Ni et As dans le Bassin d'Arcachon (France). Impact de la biomasse végétale sur la géochimie d'un environment lagunaire

    Science.gov (United States)

    Lapaquellerie, Yvon; Latouche, Claude; Maillet, Noèle; Dumon, Jean-Claude; Carruesco, Christian

    1992-03-01

    The concentration of metals as Pb, Cu, Ni and As in suspended matters and sediments during 14 years shows for suspended matters and sediments that: Zn and Cu are increasing, Pb and As decreasing and Ni is stabilised. The evolution of the suspended matter can be explained by the quantitative evolution of algae and phanerogams during these last 14 years. The biomass evolution, which resulted in environmental nutrient contribution, intensifies the exchange factors of Pb and As in the lagoon. These remarks, beyond their local interests, provide notions of sedimentary environment model opposed to a polluting environment constituted by nautic tourism and a large area of monoculture (corn).

  7. Automated preconcentration of Fe, Zn, Cu, Ni, Cd, Pb, Co, and Mn in seawater with analysis using high-resolution sector field inductively-coupled plasma mass spectrometry.

    Science.gov (United States)

    Rapp, Insa; Schlosser, Christian; Rusiecka, Dagmara; Gledhill, Martha; Achterberg, Eric P

    2017-07-11

    A rapid, automated, high-throughput analytical method capable of simultaneous analysis of multiple elements at trace and ultratrace levels is required to investigate the biogeochemical cycle of trace metals in the ocean. Here we present an analytical approach which uses a commercially available automated preconcentration device (SeaFAST) with accurate volume loading and in-line pH buffering of the sample prior to loading onto a chelating resin (WAKO) and subsequent simultaneous analysis of iron (Fe), zinc (Zn), copper (Cu), nickel (Ni), cadmium (Cd), lead (Pb), cobalt (Co) and manganese (Mn) by high-resolution inductively-coupled plasma mass spectrometry (HR-ICP-MS). Quantification of sample concentration was undertaken using isotope dilution for Fe, Zn, Cu, Ni, Cd and Pb, and standard addition for Co and Mn. The chelating resin is shown to have a high affinity for all analyzed elements, with recoveries between 83 and 100% for all elements, except Mn (60%) and Ni (48%), and showed higher recoveries for Ni, Cd, Pb, Co and Mn in direct comparison to an alternative resin (NOBIAS Chelate-PA1). The reduced recoveries for Ni and Mn using the WAKO resin did not affect the quantification accuracy. A relatively constant retention efficiency on the resin over a broad pH range (pH 5-8) was observed for the trace metals, except for Mn. Mn quantification using standard addition required accurate sample pH adjustment with optimal recoveries at pH 7.5 ± 0.3. UV digestion was necessary to increase recovery of Co and Cu in seawater by 15.6% and 11.4%, respectively, and achieved full break-down of spiked Co-containing vitamin B 12 complexes. Low blank levels and detection limits could be achieved (e.g., 0.029 nmol L -1 for Fe and 0.028 nmol L -1 for Zn) with the use of high purity reagents. Precision and accuracy were assessed using SAFe S, D1, and D2 reference seawaters, and results were in good agreement with available consensus values. The presented method is ideal for

  8. Three-phase short circuit calculation method based on pre-computed surface for doubly fed induction generator

    Science.gov (United States)

    Ma, J.; Liu, Q.

    2018-02-01

    This paper presents an improved short circuit calculation method, based on pre-computed surface to determine the short circuit current of a distribution system with multiple doubly fed induction generators (DFIGs). The short circuit current, injected into power grid by DFIG, is determined by low voltage ride through (LVRT) control and protection under grid fault. However, the existing methods are difficult to calculate the short circuit current of DFIG in engineering practice due to its complexity. A short circuit calculation method, based on pre-computed surface, was proposed by developing the surface of short circuit current changing with the calculating impedance and the open circuit voltage. And the short circuit currents were derived by taking into account the rotor excitation and crowbar activation time. Finally, the pre-computed surfaces of short circuit current at different time were established, and the procedure of DFIG short circuit calculation considering its LVRT was designed. The correctness of proposed method was verified by simulation.

  9. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

    Science.gov (United States)

    Sparta, Manuel; Hansen, Mikkel B; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove

    2010-10-12

    The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with respect to the molecular size make the construction of an accurate PES a computationally demanding task. In the past few years, our group tested and developed a series of tools and techniques aimed at defining computationally efficient, black-box protocols for the construction of PESs for use in vibrational calculations. This includes the definition of an adaptive density-guided approach (ADGA) for the construction of PESs from an automatically generated set of evaluation points. Another separate aspect has been the exploration of the use of derivative information through modified Shepard (MS) interpolation/extrapolation procedures. With this article, we present an assembled machinery where these methods are embedded in an efficient way to provide both a general machinery as well as concrete computational protocols. In this framework we introduce and discuss the accuracy and computational efficiency of two methods, called ADGA[2gx3M] and ADGA[2hx3M], where the ADGA recipe is used (with MS interpolation) to automatically define modest sized grids for up to two-mode couplings, while MS extrapolation based on, respectively, gradients only and gradients and Hessians from the ADGA determined points provides access to sufficiently accurate three-mode couplings. The performance of the resulting potentials is investigated in vibrational coupled cluster (VCC) calculations. Three molecular systems serve as benchmarks: a trisubstituted methane (CHFClBr), methanimine (CH2NH), and oxazole (C3H3NO). Furthermore, methanimine and oxazole are addressed in accurate calculations aiming to reproduce experimental results.

  10. Research on calculation of the IOL tilt and decentration based on surface fitting.

    Science.gov (United States)

    Li, Lin; Wang, Ke; Yan, Yan; Song, Xudong; Liu, Zhicheng

    2013-01-01

    The tilt and decentration of intraocular lens (IOL) result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentration) and the scanned angle, at which a piece of AS-OCT image was taken by the instrument, the IOL tilt and decentration were calculated. IOL tilt angle and decentration of each subject were given. Moreover, the horizontal and vertical tilt was also obtained. Accordingly, the possible errors of IOL tilt and decentration existed in the method employed by AS-OCT instrument. Based on 6-12 pieces of AS-OCT images at different directions, the tilt angle and decentration values were shown, respectively. The method of the surface fitting to the IOL surface can accurately analyze the IOL's location, and six pieces of AS-OCT images at three pairs symmetrical directions are enough to get tilt angle and decentration value of IOL more precisely.

  11. Research on Calculation of the IOL Tilt and Decentration Based on Surface Fitting

    Directory of Open Access Journals (Sweden)

    Lin Li

    2013-01-01

    Full Text Available The tilt and decentration of intraocular lens (IOL result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentration and the scanned angle, at which a piece of AS-OCT image was taken by the instrument, the IOL tilt and decentration were calculated. IOL tilt angle and decentration of each subject were given. Moreover, the horizontal and vertical tilt was also obtained. Accordingly, the possible errors of IOL tilt and decentration existed in the method employed by AS-OCT instrument. Based on 6–12 pieces of AS-OCT images at different directions, the tilt angle and decentration values were shown, respectively. The method of the surface fitting to the IOL surface can accurately analyze the IOL’s location, and six pieces of AS-OCT images at three pairs symmetrical directions are enough to get tilt angle and decentration value of IOL more precisely.

  12. Impact of thermoplastic mask on X-ray surface dose calculated with Monte Carlo code

    International Nuclear Information System (INIS)

    Zhao Yanqun; Li Jie; Wu Liping; Wang Pei; Lang Jinyi; Wu Dake; Xiao Mingyong

    2010-01-01

    Objective: To calculate the effects of thermoplastic mask on X-ray surface dose. Methods: The BEAMnrc Monte Carlo Code system, designed especially for computer simulation of radioactive sources, was performed to evaluate the effects of thermoplastic mask on X-ray surface dose.Thermoplastic mask came from our center with a material density of 1.12 g/cm 2 . The masks without holes, with holes size of 0.1 cm x 0.1 cm, and with holes size of 0. 1 cm x 0.2 cm, and masks with different depth (0.12 cm and 0.24 cm) were evaluated separately. For those with holes, the material width between adjacent holes was 0.1 cm. Virtual masks with a material density of 1.38 g/cm 3 without holes with two different depths were also evaluated. Results: Thermoplastic mask affected X-rays surface dose. When using a thermoplastic mask with the depth of 0.24 cm without holes, the surface dose was 74. 9% and 57.0% for those with the density of 1.38 g/cm 3 and 1.12 g/cm 3 respectively. When focusing on the masks with the density of 1.12 g/cm 3 , the surface dose was 41.2% for those with 0.12 cm depth without holes; 57.0% for those with 0. 24 cm depth without holes; 44.5% for those with 0.24 cm depth with holes size of 0.1 cm x 0.2 cm;and 54.1% for those with 0.24 cm depths with holes size of 0.1 cm x 0.1 cm.Conclusions: Using thermoplastic mask during the radiation increases patient surface dose. The severity is relative to the hole size and the depth of thermoplastic mask. The surface dose change should be considered in radiation planning to avoid severe skin reaction. (authors)

  13. Calculation of the vibration properties of the Pd/Au (111 ordered surface alloy in its stable domain

    Directory of Open Access Journals (Sweden)

    Tigrine R.

    2012-06-01

    Full Text Available In the present paper, a calculation is presented for the vibration properties of the ordered surface alloy alloy Au(111 − (√3×√3R30° − Pd, which is a stable system in the temperature range of 500K to 600K. This surface alloy is formed by depositing Pd atoms onto the Au(111surface, and annealing at higher temperatures. The matching theory is applied to calculate the surface phonons and local vibration densities of states (LDOS for the clean Au (111 surface, and for the Au(111 − (√3×√3R30° − Pd surface alloy. Our theoretical results for the surface phonon branches of the clean Au (111 surface compare favorably with previous ab initio results and experimental data. In contrast, there are no previous results for the vibrational LDOS for the atomic Au site in a clean Au (111 surface, or results for the surface phonons and vibration spectra for the surface alloy. The surface phonons are calculated for the clean Au (111 surface and the ordered surface alloy along three directions of high symmetry, namely, ΓΜ¯, MML:MK¯ $overline {Gamma {m M}} ,{m{ }}overline {{m{MK}}} $ , and KΓ¯ $overline {KGamma } $ . The phonon branches are strongly modified from the Au (111 surface to the surface alloy. In particular a remarkable change takes place for the LDOS between the clean Au (111 surface and the surface alloy, which may find its origin in the charge transfer from Au atoms to Pd atoms.

  14. Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shokuhi Rad, Ali, E-mail: a.shokuhi@gmail.com [Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Zareyee, Daryoush [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Peyravi, Majid; Jahanshahi, Mohsen [Faculty of Chemical Engineering, Babol University of Technology, Babol (Iran, Islamic Republic of)

    2016-12-30

    Highlights: • P1 and P4 are the most stable adsorption configurations for cytosine. • NBO analysis show n-type semiconductor property for both Al- and Ga-doped graphenes. • Important changes in the HOMO and LUMO of doped graphene upon adsorption of cytosine. • Increase in the conductivity of system when cytosine is adsorbed on doped graphenes. - Abstract: The adsorption of cytosine molecule on Al- and Ga- doped graphenes is studied using first-principles density functional theory (DFT) calculations. The energetically most stable geometries of cytosine on both Al- and Ga- doped graphenes are determined and the adsorption energies are calculated. The net charge of transfer as well as local charge of doped atoms upon adsorption of cytosine are studied by natural bond orbitals (NBO) analysis. Orbital hybridizing of complexes was searched by frontier molecular orbital theory (FMO), and density of states (DOS). Depending on the side of cytosine, there are four possible sites for its adsorption on doped graphene; denoted as P1, P2, P3, and P4, respectively. The order of binding energy in the case of Al-doped graphene is found as P1 > P4 > P3 > P2. Interestingly, the order in the case of Ga-doped graphene changes to: P4 ∼ P1 > P3 > P2. Both surfaces show superior adsorbent property, resulting chemisorption of cytosine, especially at P1 and P4 position configurations. The NBO charge analysis reveals that the charge transfers from Al- and Ga- doped graphene sheets to cytosine. The electronic properties of both surfaces undertake important changes after cytosine adsorption, which indicates notable change in its electrical conductivity.

  15. Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

    International Nuclear Information System (INIS)

    Shokuhi Rad, Ali; Zareyee, Daryoush; Peyravi, Majid; Jahanshahi, Mohsen

    2016-01-01

    Highlights: • P1 and P4 are the most stable adsorption configurations for cytosine. • NBO analysis show n-type semiconductor property for both Al- and Ga-doped graphenes. • Important changes in the HOMO and LUMO of doped graphene upon adsorption of cytosine. • Increase in the conductivity of system when cytosine is adsorbed on doped graphenes. - Abstract: The adsorption of cytosine molecule on Al- and Ga- doped graphenes is studied using first-principles density functional theory (DFT) calculations. The energetically most stable geometries of cytosine on both Al- and Ga- doped graphenes are determined and the adsorption energies are calculated. The net charge of transfer as well as local charge of doped atoms upon adsorption of cytosine are studied by natural bond orbitals (NBO) analysis. Orbital hybridizing of complexes was searched by frontier molecular orbital theory (FMO), and density of states (DOS). Depending on the side of cytosine, there are four possible sites for its adsorption on doped graphene; denoted as P1, P2, P3, and P4, respectively. The order of binding energy in the case of Al-doped graphene is found as P1 > P4 > P3 > P2. Interestingly, the order in the case of Ga-doped graphene changes to: P4 ∼ P1 > P3 > P2. Both surfaces show superior adsorbent property, resulting chemisorption of cytosine, especially at P1 and P4 position configurations. The NBO charge analysis reveals that the charge transfers from Al- and Ga- doped graphene sheets to cytosine. The electronic properties of both surfaces undertake important changes after cytosine adsorption, which indicates notable change in its electrical conductivity.

  16. Surface energy budget and thermal inertia at Gale Crater: Calculations from ground-based measurements.

    Science.gov (United States)

    Martínez, G M; Rennó, N; Fischer, E; Borlina, C S; Hallet, B; de la Torre Juárez, M; Vasavada, A R; Ramos, M; Hamilton, V; Gomez-Elvira, J; Haberle, R M

    2014-08-01

    The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia ( I ) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼10 4  m 2 to ∼10 7  m 2 . Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼10 2  m 2 . We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I  = 452 J m -2  K -1  s -1/2 (SI units used throughout this article) is found at YKB followed by PL with I  = 306 and RCK with I  = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars.

  17. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  18. Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R

    Science.gov (United States)

    Xie, Yunfei; Li, Yan; Sun, Yingying; Wang, Heya; Qian, He; Yao, Weirong

    2012-10-01

    Ponceau 4R is used as a coloring agent in many different products, such as food, drinks, medicines, cosmetics and tobacco. However, ponceau 4R also shows carcinogenic, teratogenic and mutagenic behavior in high doses. In this work, standard Raman, theoretical Raman and surface-enhanced Raman scattering (SERS) spectra have been used to investigate ponceau 4R. More specifically, density functional theory (DFT) calculations have been used to calculate the optimized Raman spectrum of ponceau 4R at the B3LYP/6-31G(d) level. This has provided a better understanding of the optimized geometry and vibrational frequencies of this dye. In addition, the experimental spectrum of ponceau 4R has been compared with the theoretical spectrum; good agreement was obtained. Finally, it has shown that using SERS the detection limit of the ponceau 4R solution can be as low as 5 μg/mL. This has been achieved by SERS measurements of ponceau 4R on a substrate of gold nanoparticles. The SERS peaks at 1030, 1236, 1356 and 1502 cm-1 were chosen as index for semi-quantitative analysis, showing that the SERS technique provided a useful ultrasensitive method for the detection of ponceau 4R.

  19. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  20. The determination of surface of powders by BET method using nitrogen and krypton with computer calculation of the results

    International Nuclear Information System (INIS)

    Dembinski, W.; Zlotowski, T.

    1973-01-01

    A computer program written in FORTRAN language for calculations of final results of specific surface analysis based on BET theory has been described. Two gases - nitrogen and krypton were used. A technical description of measuring apparaturs is presented as well as theoretical basis of the calculations together with statistical analysis of the results for uranium compounds powders. (author)

  1. Concentración de metales pesados (Cu, Ni, Zn, Cd, Pb en la biota y sedimentos de una playa artificial, en la bahía San Jorge 23°S, norte de Chile Heavy metals concentration (Cu, Ni, Zn, Cd, Pb, in biota and sediments of an artificial beach, in San Jorge bay 23°S, northern Chile

    Directory of Open Access Journals (Sweden)

    Gabriel Castro

    2012-07-01

    Full Text Available Se evaluó el contenido de metales pesados (Cu, Ni, Zn, Cd, Pb en la biota y el sedimento de una playa artificial (Paraíso y una playa natural (El Lenguado, ubicadas en la bahía San Jorge, norte de Chile. Los resultados fueron utilizados para comparar ambos sistemas, el grado de cumplimiento de la normativa ambiental nacional e internacional, y el efecto de la construcción de la playa artificial sobre el nivel de contaminación por metales existentes históricamente en esa zona. En cada playa se ubicaron estaciones equidistantes que abarcaron desde el intermareal hasta el submareal de las cuales fueron extraídos los organismos. Se tomaron muestras de sedimento en cada playa y se determinaron las pendientes con el método de Emery. El análisis granulométrico evidenció el predominio de arena media en playa El Lenguado, y arena media y fina en playa Paraíso. El contenido de materia orgánica fue mayor en El Lenguado. En playa Paraíso se determinaron cinco phylum/superclase agrupados en 19 taxa, mientras que en El Lenguado se encontraron cuatro phylum/superclase agrupados en cc taxa. El contenido de metales en sedimentos y en la mayoría de organismos presentó valores mayores en playa Paraíso. Estos resultados, junto a las normas de calidad chilenas y norteamericanas, sugieren un evidente deterioro en la calidad ambiental de playa Paraíso lo que se demostró por un incremento en las concentraciones de estos metales desde su construcción, los que sobrepasan los límites establecidos por ambas normas.It was evaluated the heavy metal content (Cu, Ni, Zn, Cd, Pb in biota and sediment of an artificial beach (Paraíso and a natural beach (El Lenguado, both located in San Jorge bay, northern Chile. The results were used to compare both systems, the degree of fulfillment of national and international environmental regulations, and the effect of the construction of the artificial beach on the level of metal contamination historically existing in

  2. Surface charge regulation upon polyelectrolyte adsorption, hematite, polystyrene sulfonate, surface charge regulation - Theoretical calculations and hematite-poly(styrene sulfonate) system

    NARCIS (Netherlands)

    Riemsdijk, van W.H.; Koopal, L.K.; Stuart, M.A.C.; Klein Wolterink, J.

    2006-01-01

    The charge regulation of a mineral surface upon adsorption of a strong polyelectrolyte is studied theoretically and experimentally. Self-consistent-field calculations were done to evaluate the charge characteristics of a model oxide surface in the absence and presence of a linear strong

  3. Radiative forcing from aircraft emissions of NOx: model calculations with CH4 surface flux boundary condition

    Directory of Open Access Journals (Sweden)

    Giovanni Pitari

    2017-12-01

    Full Text Available Two independent chemistry-transport models with troposphere-stratosphere coupling are used to quantify the different components of the radiative forcing (RF from aircraft emissions of NOx, i.e., the University of L'Aquila climate-chemistry model (ULAQ-CCM and the University of Oslo chemistry-transport model (Oslo-CTM3. The tropospheric NOx enhancement due to aircraft emissions produces a short-term O3 increase with a positive RF (+17.3 mW/m2 (as an average value of the two models. This is partly compensated by the CH4 decrease due to the OH enhancement (−9.4 mW/m2. The latter is a long-term response calculated using a surface CH4 flux boundary condition (FBC, with at least 50 years needed for the atmospheric CH4 to reach steady state. The radiative balance is also affected by the decreasing amount of CO2 produced at the end of the CH4 oxidation chain: an average CO2 accumulation change of −2.2 ppbv/yr is calculated on a 50 year time horizon (−1.6 mW/m2. The aviation perturbed amount of CH4 induces a long-term response of tropospheric O3 mostly due to less HO2 and CH3O2 being available for O3 production, compared with the reference case where a constant CH4 surface mixing ratio boundary condition is used (MBC (−3.9 mW/m2. The CH4 decrease induces a long-term response of stratospheric H2O (−1.4 mW/m2. The latter finally perturbs HOx and NOx in the stratosphere, with a more efficient NOx cycle for mid-stratospheric O3 depletion and a decreased O3 production from HO2+NO in the lower stratosphere. This produces a long-term stratospheric O3 loss, with a negative RF (−1.2 mW/m2, compared with the CH4 MBC case. Other contributions to the net NOx RF are those due to NO2 absorption of UV-A and aerosol perturbations (the latter calculated only in the ULAQ-CCM. These comprise: increasing sulfate due to more efficient oxidation of SO2, increasing inorganic and organic nitrates and the net aerosols indirect effect on warm clouds

  4. Calculation of rectal dose surface histograms in the presence of time varying deformations

    International Nuclear Information System (INIS)

    Roeske, John C.; Spelbring, Danny R.; Vijayakumar, S.; Forman, Jeffrey D.; Chen, George T.Y.

    1996-01-01

    Purpose: Dose volume (DVH) and dose surface histograms (DSH) of the bladder and rectum are usually calculated from a single treatment planning scan. These DVHs and DSHs will eventually be correlated with complications to determine parameters for normal tissue complication probabilities (NTCP). However, from day to day, the size and shape of the rectum and bladder may vary. The purpose of this study is to compare a more accurate estimate of the time integrated DVHs and DSHs of the rectum (in the presence of daily variations in rectal shape) to initial DVHs/DSHs. Methods: 10 patients were scanned once per week during the course of fractionated radiotherapy, typically accumulating a total of six scans. The rectum and bladder were contoured on each of the studies. The model used to assess effects of rectal contour deformation is as follows: the contour on a given axial slice (see figure) is boxed within a rectangle. A line drawn parallel to the AP axis through the rectangle equally partitions the box. Starting at the intersection of the vertical line and the rectal contour, points on the contour are marked off representing the same rectal dose point, even in the presence of distortion. Corresponding numbered points are used to sample the dose matrix and create a composite DSH. The model assumes uniform stretching of the rectal contour for any given axial cut, and no twist of the structure or vertical displacement. A similar model is developed for the bladder with spherical symmetry. Results: Normalized DSHs (nDSH) for each CT scan were calculated as well as the time averaged nDSH over all scans. These were compared with the nDSH from the initial planning scan. Individual nDSHs differed by 8% surface area irradiated at the 80% dose level, to as much as 20% surface area in the 70-100% dose range. DSH variations are due to position and shape changes in the rectum during different CT scans. The spatial distribution of dose is highly variable, and depends on the field

  5. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

    Science.gov (United States)

    Qin, Wu; Li, Xin; Bian, Wen-Wen; Fan, Xiu-Juan; Qi, Jing-Yao

    2010-02-01

    There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.

  6. Surface Characterization and Grain Size Calculation of Silver Films Deposited by Thermal Evaporation

    Science.gov (United States)

    Maqbool, Muhammad; Khan, Tahirzeb

    Thin films of pure silver were deposited on glass substrate by thermal evaporation process at room temperature. Surface characterization of the films was performed using X-ray diffraction (XRD) and Atomic Force Microscopy (AFM). Thickness of the films varied between 20 nm and 60 nm. XRD analysis provided a sharp peak at 38.75° from silver. These results indicated that the films deposited on glass substrates at room temperature are crystalline. 3D and top view pictures of the films were obtained by AFM to study the grain size and its dependency on various factors. Grain sizes were calculated using the XRD results and Scherer's formula. Average grain size increased with the thickness of the deposited films. A minimum grain size of 8 nm was obtained for 20 nm thick films, reaching a maximum value of 41.9 nm when the film size reaches 60 nm. We could not find any sequential variation in the grain size with the growth rate.

  7. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2(+).

    Science.gov (United States)

    Li, Y Q; Zhang, P Y; Han, K L

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH2 (+) by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH(+)(X(1)Σ(+))+H((2)S)→C(+)((2)P)+H2(X(1)Σg (+)) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C(+)/H containing systems.

  8. Propriedades mecânicas de fios de NiTi e CuNiTi com efeito memória de forma utilizados em tratamentos ortodônticos

    OpenAIRE

    Marco Abdo Gravina

    2007-01-01

    Objetivou-se nessa pesquisa comparar oito tipos de fios de NiTi superelásticos e termoativos, de seis empresas comerciais (GAC, TP, ORMCO, MASEL, MORELLI e UNITEK) àqueles com adição de cobre (CuNiTi 27 e 35OC, ORMCO), observando se as propriedades mecânicas dos dois últimos justificariam sua escolha clínica. Para tal foram realizados ensaios de tração e microscopia eletrônica de varredura. Os ensaios de tração foram realizados em máquina de ensaios mecânicos da marca EMIC, modelo DL10000, de...

  9. He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    MartInez-Casado, R [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Miret-Artes, S [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 123, 28006 Madrid (Spain); Meyer, B [Interdisziplinaeres Zentrum fuer Molekulare Materialien ICMM and Computer-Chemie-Centrum CCC, Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Naegelsbachstrasse 25, 91052 Erlangen (Germany); Traeger, F [Lehrstuhl fuer Physikalische Chemie I, Ruhr-Universitaet Bochum, 44801 Bochum (Germany); Woell, Ch, E-mail: r.martinezcasado@imperial.ac.u [Institut fuer Funktionelle Grenzflaechen, Karlsruher Institut fuer Technologie KIT, Kaiserstrasse 12, 76131 Karlsruhe (Germany)

    2010-08-04

    Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(101-bar0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(101-bar0) and He-H{sub 2}O/ZnO(101-bar0) have been obtained from density functional theory calculations within the Esbjerg-Noerskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis.

  10. Numerical calculation of the geometric efficiency of circular detector and surface source arrangements

    International Nuclear Information System (INIS)

    Wilson, O.J.

    1980-05-01

    This report describes a numerical technique of determining the geometric efficiency of circular detector and various surface source arrangements. Circular sources are primarily discussed, but most other surface shapes can be accommodated by the technique

  11. MO LCAO approximation in solid state approach for calculations of electronic structure of a crystal surface and chemisorbed molecule

    International Nuclear Information System (INIS)

    Tapilin, V.M.

    1982-01-01

    A scheme of calculation of the electronic structure of a solid state surface and chemisorbed molecules is discussed. The method of the Green's function and MO LCAO approximation are used which permits to perform calculations, taking into account the whole crystal but not its fragment only, with the accuracy adopted by quantum chemistry. Results of model calculations are presented: chemisorption of hydrogen-like atom on the (100) face of the one-band crystal model and dispersion curves for the density of states of nickel (100) face. (Auth.)

  12. Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

    Science.gov (United States)

    Singh, Baljinder; Singh, Satvinder; Singh, Janpreet; Saini, G S S; Mehta, D S; Singh, Gurinder; Tripathi, S K; Kaura, Aman

    2015-11-11

    Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface.

  13. Soil heat flux calculation for sunlit and shaded surfaces under row crops: 1 - Model Development and sensitivity analysis

    Science.gov (United States)

    Soil heat flux at the surface (G0) is strongly influenced by whether the soil is shaded or sunlit, and therefore can have large spatial variability for incomplete vegetation cover, such as across the interrows of row crops. Most practical soil-plant-atmosphere energy balance models calculate G0 as a...

  14. Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

    DEFF Research Database (Denmark)

    Aldén, M.; Abrikosov, I. A.; Johansson, B.

    1994-01-01

    of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green......'s-function impurity technique in a comprehensive study of the surface core-level shifts (SCLS) of the 4d and 5d transition metals. In those cases, where observed data refer to single crystals, we obtain good agreement with experiment, whereas the calculations typically underestimate the measured shift obtained from...... a polycrystalline surface. Comparison is made with independent theoretical data for the surface core-level eigenvalue shift, and the much debated role of the so-called initial-and final-state contributions to the SCLS is discussed....

  15. Validity of the formalism of calculation in surface TG-43 brachytherapy high dose rate

    International Nuclear Information System (INIS)

    Granero, D.; Perez-Calatayud, J.; Vijande, J.; Ballester, F.; Rivard, M. J.

    2013-01-01

    The purpose of this work is to evaluate the clinical implications and limitations in implant surface with a source of HDR very close or in contact with the surface of the skin, also studied the effect of bolus on the implant. The two available radionuclides have been studied commercially in HDR, Ir-192 and Co-60 units. (Author)

  16. Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces

    NARCIS (Netherlands)

    Nattino, Francesco

    2015-01-01

    Reactions on metal surfaces are of scientific interest due to the tremendous relevance of heterogeneous catalysis. Single crystal surfaces under controlled physical conditions are generally employed as a model for the real catalysts, with the aim of improving the fundamental understanding of the

  17. Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    of photoemission spectra from W single crystals. The nondirect as well as the direct models for bulk photoemission processes are investigated. The emission from the three low-index surfaces (100), (110), and (111) exhibits strong dependence on direction and acceptance cone. According to the present band model...... there should essentially be no emission normal to the (110) face for photon energies between 9.4 and 10.6 eV. Experimental observation of emission in this gap, however, implies effects not included in the simple bulk models. In particular, effects arising from surface emission have been considered, i.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density...

  18. FreeSASA: An open source C library for solvent accessible surface area calculations [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Simon Mitternacht

    2016-02-01

    Full Text Available Calculating solvent accessible surface areas (SASA is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards’ and Shrake and Rupley’s approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  19. Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

    International Nuclear Information System (INIS)

    Loevvik, O.M.

    2004-01-01

    LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface

  20. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  1. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  2. Calculation of a solid/liquid surface tension: A methodological study

    Science.gov (United States)

    Dreher, T.; Lemarchand, C.; Soulard, L.; Bourasseau, E.; Malfreyt, P.; Pineau, N.

    2018-01-01

    The surface tension of a model solid/liquid interface constituted of a graphene sheet surrounded by liquid methane has been computed using molecular dynamics in the Kirkwood-Buff formalism. We show that contrary to the fluid/fluid case, the solid/liquid case can lead to different structurations of the first fluid layer, leading to significantly different values of surface tension. Therefore we present a statistical approach that consists in running a series of molecular simulations of similar systems with different initial conditions, leading to a distribution of surface tensions from which an average value and uncertainty can be extracted. Our results suggest that these distributions converge as the system size increases. Besides we show that surface tension is not particularly sensitive to the choice of the potential energy cutoff and that long-range corrections can be neglected contrary to what we observed in the liquid/vapour interfaces. We have not observed the previously reported commensurability effect.

  3. Three-Dimensional Elasto-Plastic Calculations Using Yield Surfaces with Corner Discontinuities

    DEFF Research Database (Denmark)

    Clausen, Johan; Andersen, Lars; Damkilde, Lars

    2009-01-01

    This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples.......This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples....

  4. Verification of heat flux and temperature calculation on the control rod outer surface

    Science.gov (United States)

    Taler, Jan; Cebula, Artur

    2011-12-01

    The paper presents heat transfer calculation results concerning a control rod of Forsmark Nuclear Power Plant (NPP). The part of the control rod, which is the object of interest, is surrounded by a mixing region of hot and cold flows and, as a consequence, is subjected to thermal fluctuations. The paper describes a numerical test which validates the method based on the solution of the inverse heat conduction problem (IHCP). The comparison of the results achieved by two methods, computational fluid dynamics (CFD) simulations and IHCP, including a description of the IHCP method used in the calculation process, shows a very good agreement between the methods.

  5. Test calculations of photoneutrons emission from surface of uranium sphere irradiated by 28 MeV electrons

    International Nuclear Information System (INIS)

    Blokhin, A.I.; Degtyarev, I.I.

    2002-01-01

    In this paper the results of physical verification for the BOFOD photonuclear data files are reported, available for the uranium isotopes U 235 , U 238 . These results were compared with calculated data by the parameterization driven model of photonuclear reaction and experimental data. Experimental data of photoneutron yields from surface of uranium sphere irradiated by 28 MeV electrons are used for a verification. Both calculations have been carried out with the RTS and T general purpose Monte Carlo code with detailed electron-photon-nucleon transport simulation using the ENDF/B-VI and EPDL evaluated data libraries

  6. Robust and efficient handling of yield surface discontinuities in elasto-plastic finite element calculations

    DEFF Research Database (Denmark)

    Clausen, Johan Christian; Damkilde, Lars; Andersen, Lars Vabbersgaard

    2015-01-01

    calculations. These problems, however, are not documented in previous literature. In this paper an amendment to the Koiter formulation of the constitutive matrices for stress points located on discontinuities is proposed. Design/methodology/approach – First, a review of existing methods of handling yield...

  7. Equations for calculating orbiter surface erosion and breakage rates in IUS and SSUS SRM exhaust plumes

    Science.gov (United States)

    Wilson, S. W.

    1978-01-01

    Equations and coefficients for calculating the flux of solid particles in the exhaust plumes of the interim upper stage and SSUS solid rocket motors (SRM) are considered. Modifications required to account for the independent motions of the orbiter and the SRM, such as will result during an on-orbit SRM firing are described.

  8. Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

    NARCIS (Netherlands)

    Rusu, P.C.; Brocks, G.

    2006-01-01

    Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these changes for several (fluorinated) thiolate molecules adsorbed

  9. Ab-initio calculations of the hydrogen-uranium system: Surface phenomena, absorption, transport and trapping

    International Nuclear Information System (INIS)

    Taylor, Christopher D.; Scott Lillard, R.

    2009-01-01

    Density functional theory was applied to the initial steps of uranium hydriding: surface phenomena, absorption, bulk transport and trapping. H adsorbs exothermically to the (0 0 1) surface, yet H absorption into the bulk is endothermic, with off-center octahedral absorption having the lowest absorption energy of 0.39 eV, relative to molecular H 2 . H absorption in interstitial sites causes a local softening of the bulk modulus. Diffusion of H in unstrained α-U has a barrier of 0.6 eV. The energy of H absorption adjacent to the chemical impurities C, S, Si was lowered by an amount proportional to the size of the impurity atom, and the resulting lattice strain Si > S > C. Thus, impurities may promote hydriding by providing surfaces or prestrained zones for H uptake.

  10. First principles calculations for the cleaved and annealed Ge(111) surfaces

    International Nuclear Information System (INIS)

    Takeuchi, N.; Tosatti, E.; Selloni, A.

    1992-11-01

    We use ab initio Molecular Dynamics to study the structural and electronic properties of cleaved and annealed Ge(111) surfaces. New features emerge for both structures. For the (2x1) it is found that even though the stable state has a π-bonded chain structure, there are two isomers with the tilt angle of the chain in opposite directions. For the c(2x8) we find an asymmetry in the surface unit cell, in agreement with LEED experiments that show weak quarter-order spots. This inequivalence also produces a splitting of the rest atom and adatom dangling bond, which explains recent STM experiments. (author). 15 refs, 3 figs

  11. The mass-damped Riemann problem and the aerodynamic surface force calculation for an accelerating body

    International Nuclear Information System (INIS)

    Tan, Zhiqiang; Wilson, D.; Varghese, P.L.

    1997-01-01

    We consider an extension of the ordinary Riemann problem and present an efficient approximate solution that can be used to improve the calculations of aerodynamic forces on an accelerating body. The method is demonstrated with one-dimensional examples where the Euler equations and the body motion are solved in the non-inertial co-ordinate frame fixed to the accelerating body. 8 refs., 6 figs

  12. Lack of precision of burn surface area calculation by UK Armed Forces medical personnel.

    Science.gov (United States)

    Martin, Niall A J; Lundy, Jonathan B; Rickard, Rory F

    2014-03-01

    Accurate determination of the severity of burn is essential for the care of thermally injured patients. We aimed to examine the accuracy and precision of TBSA calculation performed by specialist military burn care providers and non-specialist but experienced military clinicians. Using a single case example with photographic montages and a modified Lund and Browder chart, the two cohorts of clinicians were each given 10min to map and calculate the case example TBSA involvement. The accuracy and precision of results from the two cohorts were compared to a set standard %TBSA. The set standard %TBSA involvement was 64.5%. Mean %TBSA mapped by non-specialists (52.53±10.03%) differed significantly from the set standard (pburn care providers (65.68±10.29%; p=0.622). However, when comparing precision of calculation of TBSA burned, there was no evidence of a difference in heterogeneity of results between the two cohorts (F test, p=0.639; Levene's test, p=0.448). These results indicate that experienced military burn care providers overall more accurately assess %TBSA burned than relatively inexperienced clinicians. However, results demonstrate a lack of precision in both groups. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

  13. Calculation of Surface Tensions of Polar Mixtures with a Simplified Gradient Theory Model

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1996-01-01

    Key Words: Thermodynamics, Simplified Gradient Theory, Surface Tension, Equation of state, Influence Parameter.In this work, assuming that the number densities of each component in a mixture across the interface between the coexisting vapor and liquid phases are linearly distributed, we developed...

  14. Geo-ecology of surface atmosphere of Tomsk and methodology for the ecological risk calculation

    Science.gov (United States)

    Ivanova, E. V.; Anisimov, M. V.; Kuznetsova, U. N.; Taldonova, N. V.; Petrova, A. V.

    2018-01-01

    The present study presents new methodological approach of environmental assessment of surface atmosphere layer based on principles of non equilibrium dynamics. The role of natural and technogenic factors in forming areas of dust and airborne pollution is determined. The results of the study of ecological risk from atmosphere chemical pollution of the town are presented.

  15. Equations for the calculation of N- and P-load on surface waters

    NARCIS (Netherlands)

    Steenvoorden, J.H.A.M.

    1983-01-01

    Nutrient loadson surface and ground waters is the result of inputs from various sources. For the development of a plan for water management information is needed about the consequences of alternative scenarios. Therefore mathematica! approaches have been developed for the contributions by the

  16. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

    Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

  17. Escaping the correction for body surface area when calculating glomerular filtration rate in children

    Energy Technology Data Exchange (ETDEWEB)

    Piepsz, Amy; Tondeur, Marianne [CHU St. Pierre, Department of Radioisotopes, Brussels (Belgium); Ham, Hamphrey [University Hospital Ghent, Department of Nuclear Medicine, Ghent (Belgium)

    2008-09-15

    {sup 51}Cr ethylene diamine tetraacetic acid ({sup 51}Cr EDTA) clearance is nowadays considered as an accurate and reproducible method for measuring glomerular filtration rate (GFR) in children. Normal values in function of age, corrected for body surface area, have been recently updated. However, much criticism has been expressed about the validity of body surface area correction. The aim of the present paper was to present the normal GFR values, not corrected for body surface area, with the associated percentile curves. For that purpose, the same patients as in the previous paper were selected, namely those with no recent urinary tract infection, having a normal left to right {sup 99m}Tc MAG3 uptake ratio and a normal kidney morphology on the early parenchymal images. A single blood sample method was used for {sup 51}Cr EDTA clearance measurement. Clearance values, not corrected for body surface area, increased progressively up to the adolescence. The percentile curves were determined and allow, for a single patient, to estimate accurately the level of non-corrected clearance and the evolution with time, whatever the age. (orig.)

  18. A new simplified model to calculate surface temperature and heat transfer of radiant floor heating and cooling systems

    DEFF Research Database (Denmark)

    Wu, Xiaozhou; Zhao, Jianing; Olesen, Bjarne W.

    2015-01-01

    In this paper, a new simplified model to calculate surface temperature and heat transfer of radiant floor heating and cooling system was proposed and established using the conduction shape factor. Measured data from references were used to validate the proposed model. The results showed...... that the maximum differences between the calculated surface temperature and heat transfer using the proposed model and the measured data were 0.8 ºC and 8.1 W/m2 for radiant floor heating system when average water temperature between 40 ºC and 60 ºC. For the corresponding values were 0.3 ºC and 2.0 W/m2...... for radiant floor cooling systems when average water temperature between 10 ºC and 20 ºC. Numerically simulated data in this study were also used to validate the proposed model. The results showed that the surface temperature and heat transfer of radiant floor calculated by the proposed model agreed very well...

  19. Analytical Calculation of Magnetic Field Distribution and Stator Iron Losses for Surface-Mounted Permanent Magnet Synchronous Machines

    Directory of Open Access Journals (Sweden)

    Zhen Tian

    2017-03-01

    Full Text Available Permanent-magnet synchronous machines (PMSMs are widely used in electric vehicles owing to many advantages, such as high power density, high efficiency, etc. Iron losses can account for a significant component of the total loss in permanent-magnet (PM machines. Consequently, these losses should be carefully considered during the PMSM design. In this paper, an analytical calculation method has been proposed to predict the magnetic field distribution and stator iron losses in the surface-mounted permanent magnet (SPM synchronous machines. The method introduces the notion of complex relative air-gap permeance to take into account the effect of slotting. The imaginary part of the relative air-gap permeance is neglected to simplify the calculation of the magnetic field distribution in the slotted air gap for the surface-mounted permanent-magnet (SPM machine. Based on the armature reaction magnetic field analysis, the stator iron losses can be estimated by the modified Steinmetz equation. The stator iron losses under load conditions are calculated according to the varying d-q-axis currents of different control methods. In order to verify the analysis method, finite element simulation results are compared with analytical calculations. The comparisons show good performance of the proposed analytical method.

  20. First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the Al(111) Surface

    National Research Council Canada - National Science Library

    Sorescu, Dan

    2003-01-01

    .... Based on these calculations, we have determined that both dissociative and nondissociative adsorption mechanisms are possible, depending on the molecular orientation and the particular surface sites involved...

  1. A model to calculate solar radiation fluxes on the Martian surface

    Directory of Open Access Journals (Sweden)

    Vicente-Retortillo Álvaro

    2015-01-01

    Full Text Available We present a new comprehensive radiative transfer model to study the solar irradiance that reaches the surface of Mars in the spectral range covered by MetSIS, a sensor aboard the Mars MetNet mission that will measure solar irradiance in several bands from the ultraviolet (UV to the near infrared (NIR. The model includes up-to-date wavelength-dependent radiative properties of dust, water ice clouds, and gas molecules. It enables the characterization of the radiative environment in different spectral regions under different scenarios. Comparisons between the model results and MetSIS observations will allow for the characterization of the temporal variability of atmospheric optical depth and dust size distribution, enhancing the scientific return of the mission. The radiative environment at the Martian surface has important implications for the habitability of Mars as well as a strong impact on its atmospheric dynamics and climate.

  2. Model, First-Principle Calculation of Ammonia Dissociation on Si(100 Surface. Importance of Proton Tunneling

    Directory of Open Access Journals (Sweden)

    Marek Z. Zgierski

    2003-06-01

    Full Text Available Abstract: The dissociation of an ammonia molecule on a cluster of Si atoms simulating the 100 silicon crystal structure with two Si dimers has been investigated by means of the DFT and an approximate instanton methods. The model corresponds to the low coverage limit of the surface. Absolute rate constants of two different dissociation paths are evaluated together with deuterium isotope effects. It is demonstrated that, even at room temperatures, the process is dominated by tunneling and that dissociation to a silicon atom of the adjacent dimer, rather than a silicon within the same dimer, is the prevailing mechanism. This leads to creation of a metastable structure which will slowly decay through a two-step hydrogen atom migration towards the absolute minimum on the potential energy surface corresponding to the NH2 group and the hydrogen atom residing in the same dimer.

  3. Research on Calculation of the IOL Tilt and Decentration Based on Surface Fitting

    OpenAIRE

    Li, Lin; Wang, Ke; Yan, Yan; Song, Xudong; Liu, Zhicheng

    2013-01-01

    The tilt and decentration of intraocular lens (IOL) result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentrati...

  4. Calculation of t8/5 by response surface methodology for electric arc welding applications

    Directory of Open Access Journals (Sweden)

    Meseguer-Valdenebro José Luis

    2014-01-01

    Full Text Available One of the greatest difficulties traditionally found in stainless steel constructions has been the execution of welding parts in them. At the present time, the available technology allows us to use arc welding processes for that application without any disadvantage. Response surface methodology is used to optimise a process in which the variables that take part in it are not related to each other by a mathematical law. Therefore, an empiric model must be formulated. With this methodology the optimisation of one selected variable may be done. In this work, the cooling time that takes place from 800 to 500ºC, t8/5, after TIG welding operation, is modelled by the response surface method. The arc power, the welding velocity and the thermal efficiency factor are considered as the variables that have influence on the t8/5 value. Different cooling times,t8/5, for different combinations of values for the variables are previously determined by a numerical method. The input values for the variables have been experimentally established. The results indicate that response surface methodology may be considered as a valid technique for these purposes.

  5. Global land surface climate analysis based on the calculation of a modified Bowen ratio

    Science.gov (United States)

    Han, Bo; Lü, Shihua; Li, Ruiqing; Wang, Xin; Zhao, Lin; Zhao, Cailing; Wang, Danyun; Meng, Xianhong

    2017-05-01

    A modified Bowen ratio (BRm), the sign of which is determined by the direction of the surface sensible heat flux, was used to represent the major divisions in climate across the globe, and the usefulness of this approach was evaluated. Five reanalysis datasets and the results of an offline land surface model were investigated. We divided the global continents into five major BRm zones using the climatological means of the sensible and latent heat fluxes during the period 1980-2010: extremely cold, extremely wet, semi-wet, semi-arid and extremely arid. These zones had BRm ranges of (-∞, 0), (0, 0.5), (0.5, 2), (2, 10) and (10, +∞), respectively. The climatological mean distribution of the Bowen ratio zones corresponded well with the K¨oppen-like climate classification, and it reflected well the seasonal variation for each subdivision of climate classification. The features of climate change over the mean climatological BRm zones were also investigated. In addition to giving a map-like classification of climate, the BRm also reflects temporal variations in different climatic zones based on land surface processes. An investigation of the coverage of the BRm zones showed that the extremely wet and extremely arid regions expanded, whereas a reduction in area was seen for the semi-wet and semi-arid regions in boreal spring during the period 1980-2010. This indicates that the arid regions may have become drier and the wet regions wetter over this period of time.

  6. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    International Nuclear Information System (INIS)

    Guo, F.Y.; Long, C.G.; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, K.

    2015-01-01

    Highlights: • O 2 on Al(1 1 1) surface can spontaneously dissociate, but H 2 O can not. • H 2 O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H 2 O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H 2 O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H 2 O

  7. PEEM microscopy and DFT calculations of catalytically active platinum surfaces and interfaces

    International Nuclear Information System (INIS)

    Spiel, C.

    2012-01-01

    The aim of this thesis was to investigate the properties of catalytically active platinum surfaces and interfaces both with experimental and theoretical methods. Using experimental methods, catalytic CO oxidation on individual grains of a polycrystalline platinum foil was studied in situ under high vacuum (HV) conditions. A polycrystalline platinum foil consists of individual µm-sized crystal grains that are mainly [100]-, [110]- and [111]-oriented and differ significantly in their catalytic activity. In order to elucidate the differences existing between the reactivity of the individual grains, a combination of photoemission electron microscopy (PEEM) and quadrupole mass spectrometry (QMS) was used in this work. The working principle of PEEM is based on the photoelectric effect where illumination of the sample with (UV-)light causes emission of photoelectrons. The emitted photoelectrons are used to visualize the sample surface (with typical resolution in the low micrometer range). The PEEM image contrast originates from differences in the local work function that may arise due to different crystallographic orientations and/or changes in the adsorbate coverage. With a combination of PEEM and QMS, it was possible to study the kinetics of catalytic CO oxidation on polycrystalline platinum foil both in a global and a laterally-resolved way simultaneously. If catalytic CO oxidation on surfaces of platinum is followed at constant temperature and oxygen partial pressure under cyclic variation of the CO pressure, a hysteresis in the CO2 production rate is observed in the bistability region with two noticeable kinetic transitions (called tA and tB) taking place at different CO pressures when the catalyst surface switches back-and-forth between two steady states of high and low reactivity while the Pt-surface is, correspondingly, either oxygen- or CO-covered. In the bistability region between τ A and τ B , the system stays (at the same values of the external parameters p

  8. Initial analyses of surface spectral radiance between observations and Line-By-Line calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brown, P.D.; Clough, S.A. [Atmospheric and Environmental Research, Inc., Cambridge, MA (United States); Miller, N.E.; Shippert, T.R.; Turner, D.D. [Pacific Northwest Lab., Richland, WA (United States)] [and others

    1996-04-01

    The evaluation an improvement of radiative transfer calculations are essential to attain improved performance of general circulation models (GCMs) for climate change applications. A Quality Measurement Experiment (QME) is being conducted to analyze the spectral residuals between the downwelling longwave radiance measured by the University of Wisconsin Atmospheric Emitted Radiance Interferometer (AERI) and spectral radiance calculated by the Line-By-Line Radiative Transfer Model (LBLRTM). The three critical components of this study are (1) the assessment of the quality of the high resolution AERI measurements, (2) the assessment of the ability to define the atmospheric state in the radiating column, and (3) the evaluation of the capability of LBLRTM. Validations have been performed on spectral radiance data, obtained from April 1994 through July 1994, through the analysis of the spectral interval and physical process. The results are archived as a function of time, enabling the retrieval of specific data and facilitating investigations and diurnal effects, seasonal effects, and longer-term trends. While the initial focus is restricted to clear-sky analyses, efforts are under way to include the effects of clouds and aerosols. Plans are well formulated for the extension of the current approach to the shortwave. An overview of the concept of the QME is described by Miller et al. (1994), and a detailed description of this study is provided by Clough et al. (1994).

  9. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    Science.gov (United States)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  10. Gold nanoparticle dimer plasmonics: finite element method calculations of the electromagnetic enhancement to surface-enhanced Raman spectroscopy.

    Science.gov (United States)

    McMahon, Jeffrey M; Henry, Anne-Isabelle; Wustholz, Kristin L; Natan, Michael J; Freeman, R Griffith; Van Duyne, Richard P; Schatz, George C

    2009-08-01

    Finite element method calculations were carried out to determine extinction spectra and the electromagnetic (EM) contributions to surface-enhanced Raman spectroscopy (SERS) for 90-nm Au nanoparticle dimers modeled after experimental nanotags. The calculations revealed that the EM properties depend significantly on the junction region, specifically the distance between the nanoparticles for spacings of less than 1 nm. For extinction spectra, spacings below 1 nm lead to maxima that are strongly red-shifted from the 600-nm plasmon maximum associated with an isolated nanoparticle. This result agrees qualitatively well with experimental transmission electron microscopy images and localized surface plasmon resonance spectra that are also presented. The calculations further revealed that spacings below 0.5 nm, and especially a slight fusing of the nanoparticles to give tiny crevices, leads to EM enhancements of 10(10) or greater. Assuming a uniform coating of SERS molecules around both nanoparticles, we determined that regardless of the separation, the highest EM fields always dominate the SERS signal. In addition, we determined that for small separations less than 3% of the molecules always contribute to greater than 90% of the signal.

  11. Concentration, enrichment and distribution of heavy metals in surface sediments of the Tangier Bay, Morocco

    Directory of Open Access Journals (Sweden)

    María Rocío Rodríguez-Barroso

    2010-11-01

    Full Text Available The distribution, enrichment, and accumulation of heavy metals in the surface sediments of the Tangier Bay, Morocco, were investigated. Surface sediment samples from eleven locations in the Bay of Tangier were collected in 2007 and characterized for grain size, organic matter and metal content (e.g. Fe, Mn, Cr, Cu, Ni, Pb, Zn and Cd. The evaluation of the heavy metal contamination status of the bay showed minor enrichment by the enrichment factors (EF calculation, corroborated by the metal pollution index (MPI. The results of a Pearson correlation showed high positive correlations among organic carbon and most metals (0.788 < r < 0.939 and cluster analysis grouped the stations inside the harbour (stations 1, 10 and 9 and in the vicinity of the principal rivers in the bay (stations 3 and 11, which showed the highest concentrations of metal content. The main sources of contamination are domestic and industrial effluents, which arise due to the lack of sewage treatment. However, these areas could not be classified as polluted when the data were compared with sediment quality guidelines (USEPA, 1997.

  12. A modified Poisson-Boltzmann surface excess calculation with a field dependent dielectric constant

    International Nuclear Information System (INIS)

    Gordillo, G.J.; Molina, F.V.; Posadas, D.

    1990-01-01

    The Unequal Radius Modified Gouy-Chapman (URMGC) was applied to mixtures of electrolytes. It was considered that the two anions, (1) and (2), have different radius, r 1 and r 2 , being r 2 smaller than r 1 . The dielectric constant was taken as a function of the electric field, using the theoretical Booth equation, or as a linear dependence varying between 6 and 78 when r 2 1 . The results show that the surface excess of anion 2 is much greater than the one predicted by Gouy-Chapman theory when the proportion of 2 increases in the mixture, while both the other anion and the cation show negative deviation. This effect is more evident in mixtures than in the case of single electrolytes, and has a maximum for a composition that depends on the chosen parameters for the model. (Author) [es

  13. The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations.

    Science.gov (United States)

    Rimola, Albert; Ugliengo, Piero

    2009-04-14

    The reaction of glycine (Gly) with a strained (SiO)(2) four-membered ring defect (D2) at the surface of an interstellar silica grain dust has been studied at ONIOM2[B3LYP/6-31+G(d,p):MNDO] level within a cluster approach in the context of hypothetical reactions occurring in the interstellar medium. The D2 opens up exothermically for reaction with Gly (Delta(r)U(0)=-26.3 kcal mol(-1)) to give a surface mixed anhydride S(surf)-O-C([double bond, length as m-dash]O)-CH(2)NH(2) as a product. The reaction barriers, DeltaU( not equal)(0), are 0.1 and 10.4 kcal mol(-1) for reactive channels involving COOH and NH(2) as attacking groups, respectively. Calculations show the surface mixed anhydride to be rather stable under the action of interstellar processes, such as reactions with isolated H(2)O and NH(3) molecules or the exposure to cosmic rays and UV radiation. The hydrolysis of the surface mixed anhydride to release again Gly was modelled by microsolvation (from 1 to 4 H(2)O molecules) mimicking what could have happened to the interstellar dust after seeding the primordial ocean in the early Earth. Results for these calculations show that the reaction is exergonic and activated, the Delta(r)G(298) becoming more negative and the DeltaG( not equal)(298) being dramatically reduced as a function of increasing number of H(2)O molecules. The present results are relevant because they show that defects present at interstellar dust surfaces could have played a significant role in capturing, protecting and delivering essential prebiotic compounds on the early Earth.

  14. An algorithm for calculating unsteady flow with free surface; Ein Verfahren zur Berechnung instationaerer Stroemungen mit freier Oberflaeche

    Energy Technology Data Exchange (ETDEWEB)

    Janetzky, B.

    2001-07-01

    A numerical model for the transient, free surface flow is implemented in a Finite-Element program for the unsteady calculation of incompressible flow with free surface. The program is used to calculate the flow in different components of a hydraulic turbine, the Pelton turbine. The movement of the fluid with free surface is described mathematically by introducing a partial differential equation for the volume fraction. This equation is simply a transport equation for f, i.e. the volume fraction is advected with the flow in time. The equations is solved numerically. (orig.) [German] Es wird ein Verfahren zur Modellierung von veraenderlichen, freien Oberflaechen vorgestellt und in einem Finite-Elemente-Programm zur numerischen Berechnung von instationaeren, inkompressiblen Stroemungen implementiert. Die veraenderliche, freie Oberflaeche wird mit einem Volume-Of-Fluid Ansatz erfasst. Zur Approximierung der freien Oberflaeche werden stueckweise konstante oder gestufte Verlaeufe im Element angesetzt. Es werden die Eigenschaften des Verfahrens an ausgewaehlten Beispielen mit freier Oberflaeche untersucht. Das erweiterte Programm wird auf instationaere Stroemungen mit freier Oberflaeche in einer hydraulischen Maschine, der Peltonturbine, angewandt. (orig.)

  15. Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Xiang-Ping, E-mail: kxp2004@163.com; Wang, Juan, E-mail: juaner80@163.com

    2016-12-15

    Highlights: • Several issues about Cu(II) adsorption on the kaolinite (0 0 1) surface were solved. • Complexation of water molecules with Cu(II) was considered for adsorption complex. • Charge transfer and bonding mechanism of Cu–O{sub s} (surface oxygen) were explored. - Abstract: The adsorption behavior of Cu(II) on the basal hydroxylated kaolinite(001) surface in aqueous environment was investigated by first-principles calculations and molecular dynamics simulations. Structures of possible monodentate and bidentate inner-sphere adsorption complexes of Cu(II) were examined, and the charge transfer and bonding mechanism were analyzed. Combining the binding energy of complex, the radial distribution function of Cu(II) with oxygen and the extended X-ray absorption fine structure data, monodentate complex on site of surface oxygen with “upright” hydrogen and bidentate complex on site of two oxygens (one with “upright” hydrogen and one with “lying” hydrogen) of single Al center have been found to be the major adsorption species of Cu(II). Both adsorption species are four-coordinated with a square planar geometry. The distribution of surface hydroxyls with “lying” hydrogen around Cu(II) plays a key role in the structure and stability of adsorption complex. Upon the Mulliken population analysis and partial density of states, charge transfer occurs with Cu(II) accepting some electrons from both surface oxygens and aqua oxygens, and the bonding Cu 3d-O 2p state filling is primarily responsible for the strong covalent interaction of Cu(II) with surface oxygen.

  16. Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

    Science.gov (United States)

    Mochizuki, Yuji; Yamashita, Katsumi; Fukuzawa, Kaori; Takematsu, Kazutomo; Watanabe, Hirofumi; Taguchi, Naoki; Okiyama, Yoshio; Tsuboi, Misako; Nakano, Tatsuya; Tanaka, Shigenori

    2010-06-01

    Two proteins on the influenza virus surface have been well known. One is hemagglutinin (HA) associated with the infection to cells. The fragment molecular orbital (FMO) calculations were performed on a complex consisting of HA trimer and two Fab-fragments at the third-order Møller-Plesset perturbation (MP3) level. The numbers of residues and 6-31G basis functions were 2351 and 201276, and thus a massively parallel-vector computer was utilized to accelerate the processing. This FMO-MP3 job was completed in 5.8 h with 1024 processors. Another protein is neuraminidase (NA) involved in the escape from infected cells. The FMO-MP3 calculation was also applied to analyze the interactions between oseltamivir and surrounding residues in pharmacophore.

  17. Urban Climate Station Site Selection Through Combined Digital Surface Model and Sun Angle Calculations

    Science.gov (United States)

    Kidd, Chris; Chapman, Lee

    2012-01-01

    Meteorological measurements within urban areas are becoming increasingly important due to the accentuating effects of climate change upon the Urban Heat Island (UHI). However, ensuring that such measurements are representative of the local area is often difficult due to the diversity of the urban environment. The evaluation of sites is important for both new sites and for the relocation of established sites to ensure that long term changes in the meteorological and climatological conditions continue to be faithfully recorded. Site selection is traditionally carried out in the field using both local knowledge and visual inspection. This paper exploits and assesses the use of lidar-derived digital surface models (DSMs) to quantitatively aid the site selection process. This is acheived by combining the DSM with a solar model, first to generate spatial maps of sky view factors and sun-hour potential and second, to generate site-specific views of the horizon. The results show that such a technique is a useful first-step approach to identify key sites that may be further evaluated for the location of meteorological stations within urban areas.

  18. A summary of the sources of input parameter values for the Waste Isolation Pilot Plant final porosity surface calculations

    International Nuclear Information System (INIS)

    Butcher, B.M.

    1997-08-01

    A summary of the input parameter values used in final predictions of closure and waste densification in the Waste Isolation Pilot Plant disposal room is presented, along with supporting references. These predictions are referred to as the final porosity surface data and will be used for WIPP performance calculations supporting the Compliance Certification Application to be submitted to the U.S. Environmental Protection Agency. The report includes tables and list all of the input parameter values, references citing their source, and in some cases references to more complete descriptions of considerations leading to the selection of values

  19. A summary of the sources of input parameter values for the Waste Isolation Pilot Plant final porosity surface calculations

    Energy Technology Data Exchange (ETDEWEB)

    Butcher, B.M.

    1997-08-01

    A summary of the input parameter values used in final predictions of closure and waste densification in the Waste Isolation Pilot Plant disposal room is presented, along with supporting references. These predictions are referred to as the final porosity surface data and will be used for WIPP performance calculations supporting the Compliance Certification Application to be submitted to the U.S. Environmental Protection Agency. The report includes tables and list all of the input parameter values, references citing their source, and in some cases references to more complete descriptions of considerations leading to the selection of values.

  20. Sensitivity of thermal inertia calculations to variations in environmental factors. [in mapping of Earth's surface by remote sensing

    Science.gov (United States)

    Kahle, A. B.; Alley, R. E.; Schieldge, J. P.

    1984-01-01

    The sensitivity of thermal inertia (TI) calculations to errors in the measurement or parameterization of a number of environmental factors is considered here. The factors include effects of radiative transfer in the atmosphere, surface albedo and emissivity, variations in surface turbulent heat flux density, cloud cover, vegetative cover, and topography. The error analysis is based upon data from the Heat Capacity Mapping Mission (HCMM) satellite for July 1978 at three separate test sites in the deserts of the western United States. Results show that typical errors in atmospheric radiative transfer, cloud cover, and vegetative cover can individually cause root-mean-square (RMS) errors of about 10 percent (with atmospheric effects sometimes as large as 30-40 percent) in HCMM-derived thermal inertia images of 20,000-200,000 pixels.

  1. Calculation of the Arc Velocity Along the Polluted Surface of Short Glass Plates Considering the Air Effect

    Directory of Open Access Journals (Sweden)

    Tao Yuan

    2012-03-01

    Full Text Available To investigate the microphysics mechanism and the factors that influence arc development along a polluted surface, the arc was considered as a plasma fluid. Based on the image method and the collision ionization theory, the electric field of the arc needed to maintain movement with different degrees of pollution was calculated. According to the force of the charged particle in an arc plasma stressed under an electric field, a calculation model of arc velocity, which is dependent on the electric field of the arc head that incorporated the effects of airflow around the electrode and air resistance is presented. An experiment was carried out to measure the arc velocity, which was then compared with the calculated value. The results of the experiment indicated that the lighter the pollution is, the larger the electric field of the arc head and arc velocity is; when the pollution is heavy, the effect of thermal buoyancy that hinders arc movement increases, which greatly reduces the arc velocity.

  2. Crystal structure, DFT study, hirshfeld surface and PIXEL energy calculations of benzimidazolium and hexadecylaminium hydrogen maleate salts

    Science.gov (United States)

    Padmavathy, R.; Karthikeyan, N.; Sathya, D.; Jagan, R.; Kumar, R. Mohan; Sivakumar, K.

    2017-05-01

    Two new organic dicarboxylate salts, namely Benzimidazolium hydrogen maleate (BHM) (1) and Hexadecylaminium hydrogen maleate (HDHM) (2) have been prepared and characterized by single crystal X-ray diffraction, FT-IR and TG/DTA analysis. The crystal structures of both the compounds are stabilized by intramolecular Osbnd H⋯O and intermolecular Nsbnd H⋯O,Csbnd H⋯O hydrogen bonds. The supramolecular structure of the salts consists of various ring motifs generating diverse 2D and 3D architectures. The structural parameters were correlated with computed geometrical parameters obtained from DFT/B3LYP quantum chemical calculations using 6-31++g(d,p) basis set. The experimentally determined vibrational frequencies were matched with theoretically achieved FTIR modes and the complete vibrational assignments were done based on PED calculations. The TG/DTA studies reveal the thermal stability of the title compounds. Molecular electrostatic potential mapping were drawn to understand the chemical reactivity based on their charge distribution. The Frontier Molecular orbitals and other related molecular energies were evaluated using the same theoretical calculations. Hirshfeld surface analysis and its associated fingerprint plots were visualised to make clear signs on entity of intermolecular contacts and their impact on crystal packing. The intermolecular and lattice energies of the compounds were studied using PIXELC method to elucidate the quantitative information on interactions appeared between the molecules.

  3. Role of dbnd NOH intermolecular interactions in oxime derivatives via Crystal structure, Hirshfeld surface, PIXELC and DFT calculations

    Science.gov (United States)

    Purushothaman, Gayathri; Thiruvenkatam, Vijay

    2017-11-01

    Oximes are building block of organic synthesis and they have wide range applications in laboratories, industries, and pharmaceutical as antidotes. Herein we report the crystal structures of oxime derivative Beta-p-Dimethylaminodeoxybenzionoxime (I) and o-Chloro-p-dimethylaminodeoxybenzion (II) the precursor molecule of o-Chloro-p-dimethylaminodeoxybenzionoxime and their intermolecular interactions studies through Hirshfeld surface & 2D-fingerprint plot analysis along with PIXELC and DFT calculations. The packing arrangements in I and II are driven by Osbnd H⋯N and Osbnd H⋯C interactions respectively. The Osbnd H⋯N hydrogen bonding in I facilitates the formation of the dimer with the motif of R (22(6)), whereas in II absence of oxime moiety (dbnd NOH) restricts the dimer formation. The 2D-fingerprint plot shows the close contacts for the intermolecular interactions in I & II. The PIXELC calculation of II suggests Osbnd H⋯C contributes for intermolecular interaction that stabilizes the crystal packing with the total energy value of 60.4 kcal/mol. The DFT calculation using B3LYP with 6-311G (d, p) functional set for both the derivatives shows a small deviation in the benzene ring (I) and chlorobenzene ring (II) with the RMSD value of 0.5095 Å and 0.8472 Å respectively.

  4. Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface.

    Science.gov (United States)

    Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

    2013-06-07

    To understand the reactivity and mechanism of the OH + NH3 → H2O + NH2 gas-phase reaction, which evolves through wells in the entrance and exit channels, a detailed dynamics study was carried out using quasi-classical trajectory calculations. The calculations were performed on an analytical potential energy surface (PES) recently developed by our group, PES-2012 [Monge-Palacios et al. J. Chem. Phys. 138, 084305 (2013)]. Most of the available energy appeared as H2O product vibrational energy (54%), reproducing the only experimental evidence, while only the 21% of this energy appeared as NH2 co-product vibrational energy. Both products appeared with cold and broad rotational distributions. The excitation function (constant collision energy in the range 1.0-14.0 kcal mol(-1)) increases smoothly with energy, contrasting with the only theoretical information (reduced-dimensional quantum scattering calculations based on a simplified PES), which presented a peak at low collision energies, related to quantized states. Analysis of the individual reactive trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (E(coll) ≥ 6 kcal mol(-1)) all trajectories are direct, at low energies about 20%-30% of trajectories are indirect, i.e., with the mediation of a trapping complex, mainly in the product well. Finally, the effect of the zero-point energy constraint on the dynamics properties was analyzed.

  5. A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

    Science.gov (United States)

    Wang, Jianlong; Nguyen, Anh V

    2017-12-01

    Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities

    International Nuclear Information System (INIS)

    Kedziora, G.S.; Shavitt, I.

    1997-01-01

    Potential energy and dipole moment surfaces for the water molecule have been generated by multireference singles-and-doubles configuration interaction calculations using a large basis set of the averaged-atomic-natural-orbital type and a six-orbital-six-electron complete-active-space reference space. The surfaces are suitable for modeling vibrational transitions up to about 11000cm -1 above the ground state. A truncated singular-value decomposition method has been used to fit the surfaces. This fitting method is numerically stable and is a useful tool for examining the effectiveness of various fitting function forms in reproducing the calculated surface points and in extrapolating beyond these points. The fitted surfaces have been used for variational calculations of the 30 lowest band origins and the corresponding band intensities for transitions from the ground vibrational state. With a few exceptions, the results compare well with other calculations and with experimental data. copyright 1997 American Institute of Physics

  7. 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.

  8. Incorporating bioavailability into toxicity assessment of Cu-Ni, Cu-Cd, and Ni-Cd mixtures with the extended biotic ligand model and the WHAM-F(tox) approach.

    Science.gov (United States)

    Qiu, Hao; Vijver, Martina G; He, Erkai; Liu, Yang; Wang, Peng; Xia, Bing; Smolders, Erik; Versieren, Liske; Peijnenburg, Willie J G M

    2015-12-01

    There are only a limited number of studies that have developed appropriate models which incorporate bioavailability to estimate mixture toxicity. Here, we explored the applicability of the extended biotic ligand model (BLM) and the WHAM-F(tox) approach for predicting and interpreting mixture toxicity, with the assumption that interactions between metal ions obey the BLM theory. Seedlings of lettuce Lactuca sativa were exposed to metal mixtures (Cu-Ni, Cu-Cd, and Ni-Cd) contained in hydroponic solutions for 4 days. Inhibition to root elongation was the endpoint used to quantify the toxic response. Assuming that metal ions compete with each other for binding at a single biotic ligand, the extended BLM succeeded in predicting toxicity of three mixtures to lettuce, with more than 82% of toxicity variation explained. There were no significant differences in the values of f(mix50) (i.e., the overall amounts of metal ions bound to the biotic ligand inducing 50% effect) for the three mixture combinations, showing the possibility of extrapolating these values to other binary metal combinations. The WHAM-F(tox) approach showed a similar level of precision in estimating mixture toxicity while requiring fewer parameters than the BLM-f(mix) model. External validation of the WHAM-F(tox) approach using literature data showed its applicability for other species and other mixtures. The WHAM-F(tox) model is suitable for delineating mixture effects where the extended BLM also applies. Therefore, in case of lower data availability, we recommend the lower parameterized WHAM-F(tox) as an effective approach to incorporate bioavailability in quantifying mixture toxicity.

  9. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    International Nuclear Information System (INIS)

    Ferreira, Ary R.; Küçükbenli, Emine; Gironcoli, Stefano de; Souza, Wladmir F.; Chiaro, Sandra Shirley X.; Konstantinova, Elena; Leitão, Alexandre A.

    2013-01-01

    Highlights: • Some γ-Alumina surface models already reported in the literature were revisited. • From statistical thermodynamics experimental volcano-type curve was simulated. • From GIPAW calculations H-1 MAS NMR spectra also could be simulated. - Abstract: The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the Al III centers at OH coverages of 9.0 and 6.0 OH/nm 2 . We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of Al III centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the 1 H MAS NMR spectra under high vacuum conditions (10 -5 Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834] validate further the

  10. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Ary R. [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil); Küçükbenli, Emine [École Polytechnique Fédérale de Lausanne (EPFL), STI IMX THEOS, CH-1015 Lausanne (Switzerland); Gironcoli, Stefano de [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Condensed Matter Theory Sector, Via Bonomea 265, I-34136 Trieste (Italy); CNR-IOM DEMOCRITOS Simulation Center, Via Bonomea 265, I-34136 Trieste (Italy); Souza, Wladmir F.; Chiaro, Sandra Shirley X. [PETROBRAS-CENPES, Ilha do Fundão, Rio de Janeiro, RJ 21941-915 (Brazil); Konstantinova, Elena [IFSudeste MG, Department of Natural Sciences, Juiz de Fora, MG 36080-001 (Brazil); Leitão, Alexandre A., E-mail: alexandre.leitao@ufjf.edu.br [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil)

    2013-09-23

    Highlights: • Some γ-Alumina surface models already reported in the literature were revisited. • From statistical thermodynamics experimental volcano-type curve was simulated. • From GIPAW calculations H-1 MAS NMR spectra also could be simulated. - Abstract: The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the Al{sub III} centers at OH coverages of 9.0 and 6.0 OH/nm{sup 2}. We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of Al{sub III} centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the {sup 1}H MAS NMR spectra under high vacuum conditions (10{sup -5} Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834

  11. Computing the full spectrum of large sparse palindromic quadratic eigenvalue problems arising from surface Green's function calculations

    Science.gov (United States)

    Huang, Tsung-Ming; Lin, Wen-Wei; Tian, Heng; Chen, Guan-Hua

    2018-03-01

    Full spectrum of a large sparse ⊤-palindromic quadratic eigenvalue problem (⊤-PQEP) is considered arguably for the first time in this article. Such a problem is posed by calculation of surface Green's functions (SGFs) of mesoscopic transistors with a tremendous non-periodic cross-section. For this problem, general purpose eigensolvers are not efficient, nor is advisable to resort to the decimation method etc. to obtain the Wiener-Hopf factorization. After reviewing some rigorous understanding of SGF calculation from the perspective of ⊤-PQEP and nonlinear matrix equation, we present our new approach to this problem. In a nutshell, the unit disk where the spectrum of interest lies is broken down adaptively into pieces small enough that they each can be locally tackled by the generalized ⊤-skew-Hamiltonian implicitly restarted shift-and-invert Arnoldi (G⊤SHIRA) algorithm with suitable shifts and other parameters, and the eigenvalues missed by this divide-and-conquer strategy can be recovered thanks to the accurate estimation provided by our newly developed scheme. Notably the novel non-equivalence deflation is proposed to avoid as much as possible duplication of nearby known eigenvalues when a new shift of G⊤SHIRA is determined. We demonstrate our new approach by calculating the SGF of a realistic nanowire whose unit cell is described by a matrix of size 4000 × 4000 at the density functional tight binding level, corresponding to a 8 × 8nm2 cross-section. We believe that quantum transport simulation of realistic nano-devices in the mesoscopic regime will greatly benefit from this work.

  12. The exact calculation of the e. m. field arising from the scattering of twodimensional electromagnetic waves at a perfectly conducting cylindrical surface of arbitrary shape

    NARCIS (Netherlands)

    Hoenders, B.J.

    1982-01-01

    The scattered field generated by the interaction of an incoming twodimensional electromagnetic wave with a cylindrical perfectly conducting surface is calculated. The scattered field is obtained in closed form.

  13. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations

    Directory of Open Access Journals (Sweden)

    Yingfeng Li

    2013-05-01

    Full Text Available The ways in which carbon atoms coalesce over the steps on copper (111 surface are ascertained by density functional theory (DFT calculations in the context of chemical vapor deposition (CVD growth of graphene. Two strategies, (1 by putting carbon atoms on and under the steps separately and (2 by importing additional carbon atoms between the ones separated by the steps, have been attempted to investigate if an over-step coalescence of carbon atoms could take place. Based on analyses about the optimized configurations and adsorption energies of carbon atoms nearby the steps, as well as the energy evolution curve of the system throughout the geometry optimizations process, we determined the main way in which graphene grows over the steps continuously: the carbon atoms, adsorbed additionally on the locations between the already existing ones which are separated by the steps, link them (these carbon atoms separated by the steps together. The direct over-step coalescence of the carbon atoms separated by the steps is very difficult, although the energy barrier preventing their coalescence can be weakened by importing carbon atoms on and under the steps gradually. Our results imply potential applications in directing the fabrication of graphene with particular structure by controlling the surface topography of copper substrate.

  14. Inferring CO2 Fluxes from OCO-2 for Assimilation into Land Surface Models to Calculate Net Ecosystem Exchange

    Science.gov (United States)

    Prouty, R.; Radov, A.; Halem, M.; Nearing, G. S.

    2016-12-01

    Investigations of mid to high latitude atmospheric CO2 show a growing seasonal amplitude. Land surface models poorly predict net ecosystem exchange (NEE) and are unable to substantiate these sporadic observations. An investigation of how the biosphere has reacted to changes in atmospheric CO2 is essential to our understanding of potential climate-vegetation feedbacks. A global, seasonal investigation of CO2-flux is then necessary in order to assimilate into land surface models for improving the prediction of annual NEE. The Atmospheric Radiation Measurement program (ARM) of DOE collects CO2-flux measurements (in addition to CO2 concentration and various other meteorological quantities) at several towers located around the globe at half hour temporal frequencies. CO2-fluxes are calculated via the eddy covariance technique, which utilizes CO2-densities and wind velocities to calculate CO2-fluxes. The global coverage of CO2 concentrations as provided by the Orbiting Carbon Observatory (OCO-2) provide satellite-derived CO2 concentrations all over the globe. A framework relating the satellite-inferred CO2 concentrations collocated with the ground-based ARM as well as Ameriflux stations would enable calculations of CO2-fluxes far from the station sites around the entire globe. Regression techniques utilizing deep-learning neural networks may provide such a framework. Additionally, meteorological reanalysis allows for the replacement of the ARM multivariable meteorological variables needed to infer the CO2-fluxes. We present the results of inferring CO2-fluxes from OCO-2 CO2 concentrations for a two year period, Sept. 2014- Sept. 2016 at the ARM station located near Oklahoma City. A feed-forward neural network (FFNN) is used to infer relationships between the following data sets: F([ARM CO2-density], [ARM Meteorological Data]) = [ARM CO2-Flux] F([OCO-2 CO2-density],[ARM Meteorological Data]) = [ARM CO2-Flux] F([ARM CO2-density],[Meteorological Reanalysis]) = [ARM CO2-Flux

  15. Surface renewal model for heat transfer calculation between a porous solid wall and an internally heated bubbling pool

    International Nuclear Information System (INIS)

    Tourniaire, B.

    2005-01-01

    Full text of publication follows: This work has been performed in the frame of the study of severe accident of LWR involving core meltdown and failure of the reactor vessel with molten corium relocation in the reactor pit. One of the main issue in nuclear safety is the estimation of the time when the reactor cavity may fail due to the erosion of the basemat since it would lead to the contamination of the groundwater. The calculation of the basemat erosion velocity requires the knowledge of the heat transfer between the corium pool and the concrete. Due to the gas release (mainly CO 2 and H 2 O) resulting from the concrete erosion, two-phase flow heat transfers occur during molten core concrete interaction (MCCI). Two-phase flow heat transfer between a porous horizontal wall and an internally heated bubbling pool has been already extensively investigated on the experimental side by several authors (Kutateladze and Malenkov, Duignan et al, Bonnet et al, Bilbao y Leon et al). The effect of various parameters such as the physical properties of the fluid or the pool aspect ratio has been studied so that many experimental data are available. From dimensional analysis (Kutateladze-Malenkov, Bonnet et al) or theoretical approach (Konsetov) and from these experimental data, heat transfer correlations have been proposed based on usual non-dimensional groups as Nu, Pr, Ra, etc. Today, the most widely used correlation in MCCI study are those proposed by Konsetov and by Kutateladze and Malenkov. Comparisons of the results of these correlations with available experimental data show that not all tendencies are well reproduced. The main purpose of this paper is to present an alternative heat transfer correlation that can be used in MCCI study. This correlation has been proposed by Deckwer in the frame of the study of heat transfer in bubble column reactors dedicated to chemical engineering. This correlation has been deduced from a theoretical analysis based on a surface renewal

  16. Direct visual evidence of end-on adsorption geometry of pyridine on silver surface investigated by surface enhanced Raman scattering and density functional theory calculations.

    Science.gov (United States)

    Bhunia, Snehasis; Forster, Stefan; Vyas, Nidhi; Schmitt, Hans-Christian; Ojha, Animesh K

    2015-12-05

    Fourier transform Raman (FT-Raman) spectra of neat pyridine (Py) and surface enhanced Raman scattering (SERS) spectra of Py with silver nanoparticles (AgNPs) solution at different molar concentrations (X=1.5M, 1.0M, 0.50 M, 0.25 M, and 0.125 M) were recorded using 1064 nm excitation wavelength. The intensity of Raman bands at ∼1003 (ν11) and ∼1035 (ν21) cm(-1) of Py is enhanced in the SERS spectra. Two new Raman bands were observed at ∼1009 (ν12) and ∼1038 (ν22) cm(-1) in the SERS spectra. These bands correspond to the ring breathing vibrations of Py molecules adsorbed at the AgNPs surface. The value of intensity ratios (I12/I11) and (I21/I22) is increased with dilution and attains a maximum value at X=0.5M and upon further dilution (0.25 and 0.125 M) it drops gradually. The theoretically calculated Raman spectra were found to be in good agreement with experimentally observed Raman spectra. Both, experimental and theoretical investigations have confirmed that the Py interacts with AgNPs via the end-on geometry. Copyright © 2015 Elsevier B.V. All rights reserved.

  17. Combined quantum mechanics (TDDFT) and classical electrodynamics (Mie theory) methods for calculating surface enhanced Raman and hyper-Raman spectra.

    Science.gov (United States)

    Mullin, Jonathan; Valley, Nicholas; Blaber, Martin G; Schatz, George C

    2012-09-27

    Multiscale models that combine quantum mechanics and classical electrodynamics are presented, which allow for the evaluation of surface-enhanced Raman (SERS) and hyper-Raman scattering spectra (SEHRS) for both chemical (CHEM) and electrodynamic (EM) enhancement mechanisms. In these models, time-dependent density functional theory (TDDFT) for a system consisting of the adsorbed molecule and a metal cluster fragment of the metal particle is coupled to Mie theory for the metal particle, with the surface of the cluster being overlaid with the surface of the metal particle. In model A, the electromagnetic enhancement from plasmon-excitation of the metal particle is combined with the chemical enhancement associated with a static treatment of the molecule-metal structure to determine overall spectra. In model B, the frequency dependence of the Raman spectrum of the isolated molecule is combined with the enhancements determined in model A to refine the enhancement estimate. An equivalent theory at the level of model A is developed for hyper-Raman spectra calculations. Application to pyridine interacting with a 20 nm diameter silver sphere is presented, including comparisons with an earlier model (denoted G), which combines plasmon enhanced fields with gas-phase Raman (or hyper-Raman) spectra. The EM enhancement factor for spherical particles at 357 nm is found to be 10(4) and 10(6) for SERS and SEHRS, respectively. Including both chemical and electromagnetic mechanisms at the level of model A leads to enhancements on the order of 10(4) and 10(9) for SERS and SEHRS.

  18. Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

    Science.gov (United States)

    Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

    2006-01-01

    Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

  19. Calculation of the Induced Charge Distribution on the Surface of a Metallic Nanoparticle Due to an Oscillating Dipole Using Discrete Dipole Approximation method

    Directory of Open Access Journals (Sweden)

    V. Fallahi

    2013-06-01

    Full Text Available In this paper, the interaction between an oscillating dipole moment and a Silver nanoparticle has been studied. Our calculations are based on Mie scattering theory and discrete dipole approximation(DDA method.At first, the resonance frequency due to excitingthe localized surface plasmons has been obtained using Mie scattering theory and then by exciting a dipole moment in theclose proximity of the nanoparticle, the induced charge distribution on the nanoparticle surface has been calculated. In our calculations, we have exploited the experimental data obtained by Johnson and Christy for dielectric function.

  20. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

    Science.gov (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

    2017-06-01

    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  1. An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions.

    Science.gov (United States)

    Bender, Jason D; Valentini, Paolo; Nompelis, Ioannis; Paukku, Yuliya; Varga, Zoltan; Truhlar, Donald G; Schwartzentruber, Thomas; Candler, Graham V

    2015-08-07

    Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2⟶N2 + 2N and N2 + N2⟶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulations used a new potential energy surface for the N4 system; the surface is an improved version of one that was presented previously. In the QCT calculations, initial conditions were determined based on a two-temperature model that approximately separates the translational-rotational temperature from the vibrational temperature of the N2 diatoms. Five values from 8000 K to 30,000 K were considered for each of the two temperatures. Over 2.4 × 10(9) trajectories were calculated. We present results for ensemble-averaged dissociation rate constants as functions of the translational-rotational temperature T and the vibrational temperature T(v). The rate constant depends more strongly on T when T(v) is low, and it depends more strongly on T(v) when T is low. Quasibound reactant states contribute significantly to the rate constants, as do exchange processes at higher temperatures. We discuss two sets of runs in detail: an equilibrium test set in which T = T(v) and a nonequilibrium test set in which T(v) energy and a minor loss of rotational energy. In the nonequilibrium test set, as T(v) decreases while T is fixed, higher-j molecules contribute more significantly to the dissociation rate, dissociating trajectories tend to result in a greater rotational energy loss, and the dissociation probability's dependence on v weakens. In this way, as T(v) decreases, rotational energy appears to compensate for the decline in average vibrational energy in promoting dissociation. In both the equilibrium and nonequilibrium test sets, in every case, the average total internal energy loss in the

  2. An ICP-MS procedure to determine Cd, Co, Cu, Ni, Pb and Zn in oceanic waters using in-line flow-injection with solid-phase extraction for preconcentration.

    Science.gov (United States)

    O'Sullivan, Jeanette E; Watson, Roslyn J; Butler, Edward C V

    2013-10-15

    An automated procedure including both in-line preconcentration and multi-element determination by an inductively coupled plasma mass spectrometer (ICP-MS) has been developed for the determination of Cd, Co, Cu, Ni, Pb and Zn in open-ocean samples. The method relies on flow injection of the sample through a minicolumn of chelating (iminodiacetate) sorbent to preconcentrate the trace metals, while simultaneously eliminating the major cations and anions of seawater. The effectiveness of this step is tested and reliability in results are secured with a rigorous process of quality assurance comprising 36 calibration and reference samples in a run for analysis of 24 oceanic seawaters in a 6-h program. The in-line configuration and procedures presented minimise analyst operations and exposure to contamination. Seawater samples are used for calibration providing a true matrix match. The continuous automated pH measurement registers that chelation occurs within a selected narrow pH range and monitors the consistency of the entire analytical sequence. The eluent (0.8M HNO3) is sufficiently strong to elute the six metals in 39 s at a flow rate of 2.0 mL/min, while being compatible for prolonged use with the mass spectrometer. Throughput is one sample of 7 mL every 6 min. Detection limits were Co 3.2 pM, Ni 23 pM, Cu 46 pM, Zn 71 pM, Cd 2.7 pM and Pb 1.5 pM with coefficients of variation ranging from 3.4% to 8.6% (n=14) and linearity of calibration established beyond the observed concentration range of each trace metal in ocean waters. Recoveries were Co 96.7%, Ni 102%, Cu 102%, Zn 98.1%, Cd 92.2% and Pb 97.6%. The method has been used to analyse ~800 samples from three voyages in the Southern Ocean and Tasman Sea. It has the potential to be extended to other trace elements in ocean waters. © 2013 Elsevier B.V. All rights reserved.

  3. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

    International Nuclear Information System (INIS)

    Sun Jizhong; Stirner, Thomas

    2009-01-01

    Ab initio supercell calculations employing the periodic Hartree-Fock formalism are presented of the (0001) α-Cr 2 O 3 surface with a partially or totally Al-substituted external layer. In the simulations a fraction of the Cr atoms at the surface of the chromia slab are replaced by Al atoms, and the Al surface coverage is varied between zero (pure chromia) and 100% (Al-terminated chromia). The surface Al atoms are found to relax inwards considerably, with the magnitude of the relaxation decreasing with increasing Al surface coverage. The calculations also reveal that the surface energy of the slab decreases with increasing Al coverage. Finally, the electronic properties at the surface of the Al-substituted (0001) α-Cr 2 O 3 slabs are investigated. Here the calculations show that the substitution of Cr by Al gives rise to an increase in the covalency of the Al-O bonds compared to slabs of pure alumina. In contrast, the influence of the surface Al atoms on the electrostatic potential in the (0001) plane of metal ions is relatively small. These findings support the utilisation of α-chromia substrates for the templated growth of α-alumina, which is consistent with recent experiments.

  5. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    International Nuclear Information System (INIS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-01-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band

  6. STM imagery and density functional calculations of C60 fullerene adsorption on the 6H-SiC(0001)-3×3 surface

    Science.gov (United States)

    Ovramenko, T.; Spillebout, F.; Bocquet, F. C.; Mayne, A. J.; Dujardin, G.; Sonnet, Ph.; Stauffer, L.; Ksari, Y.; Themlin, J.-M.

    2013-04-01

    Scanning tunneling microscopy (STM) studies of the fullerene C60 molecule adsorbed on the silicon carbide SiC(0001)-3×3 surface, combined with density functional theory (DFT) calculations, show that chemisorption of individual C60 molecules occurs through the formation of one bond to one silicon adatom only in contrast to multiple bond formation on other semiconducting surfaces. We observe three stable adsorption sites with respect to the Si adatoms of the surface unit cell. Comprehensive DFT calculations give different adsorption energies for the three most abundant sites showing that van der Waals forces between the C60 molecule and the neighboring surface atoms need to be considered. The C60 molecules are observed to form small clusters even at low coverage indicating the presence of a mobile molecular precursor state and nonnegligible intermolecular interactions.

  7. An Efficient Vector-Raster Overlay Algorithm for High-Accuracy and High-Efficiency Surface Area Calculations of Irregularly Shaped Land Use Patches

    Directory of Open Access Journals (Sweden)

    Peng Xie

    2017-05-01

    Full Text Available The Earth’s surface is uneven, and conventional area calculation methods are based on the assumption that the projection plane area can be obtained without considering the actual undulation of the Earth’s surface and by simplifying the Earth’s shape to be a standard ellipsoid. However, the true surface area is important for investigating and evaluating land resources. In this study, the authors propose a new method based on an efficient vector-raster overlay algorithm (VROA-based method to calculate the surface areas of irregularly shaped land use patches. In this method, a surface area raster file is first generated based on the raster-based digital elevation model (raster-based DEM. Then, a vector-raster overlay algorithm (VROA is used that considers the precise clipping of raster cells using the vector polygon boundary. Xiantao City, Luotian County, and the Shennongjia Forestry District, which are representative of a plain landform, a hilly topography, and a mountain landscape, respectively, are selected to calculate the surface area. Compared with a traditional method based on triangulated irregular networks (TIN-based method, our method significantly reduces the processing time. In addition, our method effectively improves the accuracy compared with another traditional method based on raster-based DEM (raster-based method. Therefore, the method satisfies the requirements of large-scale engineering applications.

  8. Applicability of magic angle for angle-resolved X-ray photoelectron spectroscopy of corrugated SiO.sub.2./sub./Si surfaces: Monte Carlo calculations

    Czech Academy of Sciences Publication Activity Database

    Olejník, Kamil; Zemek, Josef

    2008-01-01

    Roč. 602, - (2008), s. 2581-2586 ISSN 0039-6028 R&D Projects: GA ČR GA202/06/0459 Institutional research plan: CEZ:AV0Z10100521 Keywords : photoelectron spectroscopy * surface roughness * Monte Carlo calculations * magic angle * overlayer thickness Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.731, year: 2008

  9. User's guide for SLWDN9, a code for calculating flux-surfaced-averaging of alpha densities, currents, and heating in non-circular tokamaks

    International Nuclear Information System (INIS)

    Hively, L.M.; Miley, G.M.

    1980-03-01

    The code calculates flux-surfaced-averaged values of alpha density, current, and electron/ion heating profiles in realistic, non-circular tokamak plasmas. The code is written in FORTRAN and execute on the CRAY-1 machine at the Magnetic Fusion Energy Computer Center

  10. Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

    Science.gov (United States)

    Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O.; Redinger, Josef; Vernes, András; Mohn, Peter

    2018-03-01

    The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/Cdia) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and Cdia surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the Cdia surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.

  11. Anisotropic relaxation of a CuO/TiO2 surface under an electric field and its impact on visible light absorption: ab initio calculations.

    Science.gov (United States)

    Li, Lei; Li, Wenshi; Ji, Aimin; Wang, Ziou; Zhu, Canyan; Zhang, Lijun; Yang, Jianfeng; Mao, Ling-Feng

    2015-07-21

    Ab initio calculations on the anisotropic relaxation of a CuO/TiO2 surface under electric fields and the visible light absorption of these relaxed surfaces are reported. We compare the relaxation of the CuO/TiO2 surface under the electric fields in the direction of [001] or [010]. Fewer Cu-O bonds with highly coordinated Cu-ions are found in the CuO/TiO2 relaxed surface under the electric field in the [010] direction. The Cu-O bonds in the interface of the CuO/TiO2 surface led to an improved visible light absorption in the polarization direction of [001]. The CuO/TiO2 relaxed surface under the electric field in the [010] direction exhibits a more effective absorption of visible light. However, the electric field in the [001] direction induces more relaxation on the CuO/TiO2 surface, breaking the Cu-O bonds. This leads to the partial reduction of CuO to Cu2O on the CuO/TiO2 relaxed surface under the electric field in the [001] direction and inefficient absorption of visible light is observed for this surface.

  12. Calculation of the surface water pollution index in the evaluation of environmental component of product life cycle

    Directory of Open Access Journals (Sweden)

    Олег Аскольдович Проскурнин

    2015-05-01

    Full Text Available The assessment feasibility of the combined effect of the product life cycle on the environment is grounded. As an example, the pollution of surface waters at the production stage is considered in the article. A mechanism of ranking indicators of surface water pollution according to their importance is proposed. An algorithm for checking the consistency of the statistical expert judgment in determining weight coefficient for the indicators of pollution, based on the use of the concordance coefficient, is given

  13. QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface

    KAUST Repository

    Kerber, Torsten

    2013-01-23

    We present a new software to easily perform QM:MM and QM:QM\\' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al2Cl3Me3 on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so-called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol-1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc.

  14. Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

    A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

  15. Heavy metal concentration of settled surface dust in residential building

    International Nuclear Information System (INIS)

    Nor Aimi abdul Wahab; Fairus Muhamad Darus; Norain Isa; Siti Mariam Sumari; Nur Fatihah Muhamad Hanafi

    2012-01-01

    The concentrations of heavy metals (Cu, Ni, Pb and Zn) in settled surface dust were collected from nine residential buildings in different areas in Seberang Prai Tengah District, Pulau Pinang. The samples of settled surface dust were collected in 1 m 2 area by using a polyethylene brush and placed in the dust pan by sweeping the living room floor most accessible to the occupants. Heavy metals concentrations were determined by using inductively coupled plasma optical emission spectrometer (ICP-OES) after digestion with nitric acid and sulphuric acid. The results show that the range of heavy metals observed in residential buildings at Seberang Prai Tengah were in the range of 2.20-14.00 mg/ kg, 1.50-32.70 mg/ kg, 1.50-76.80 mg/ kg and 14.60-54.40 mg/ kg for Cu, Ni, Pb and Zn respectively. The heavy metal concentration in the investigated areas followed the order: Pb > Zn > Ni > Cu. Statistical analysis indicates significant correlation between all the possible pairs of heavy metal. The results suggest a likely common source for the heavy metal contamination, which could be traced most probably to vehicular emissions, street dust and other related activities. (author)

  16. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

    2002-01-01

    Roč. 4, - (2002), s. 2119-2122 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : formic acid dimer * ab initio calculations * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.838, year: 2002

  17. Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

    Science.gov (United States)

    Borowski, Susan C.; Biswakarma, Jagannath; Kang, Kyounglim; Schenkeveld, Walter D. C.; Hering, Janet G.; Kubicki, James D.; Kraemer, Stephan M.; Hug, Stephan J.

    2018-04-01

    Oxalate, together with other ligands, plays an important role in the dissolution of iron(hdyr)oxides and the bio-availability of iron. The formation and properties of oxalate surface complexes on lepidocrocite were studied with a combination of infrared spectroscopy (IR), density functional theory (DFT) calculations, dissolution, and photochemical experiments. IR spectra measured as a function of time, concentration, and pH (50-200 μM oxalate, pH 3-7) showed that several surface complexes are formed at different rates and in different proportions. Measured spectra could be separated into three contributions described by Gaussian line shapes, with frequencies that agreed well with the theoretical frequencies of three different surface complexes: an outer-sphere complex (OS), an inner-sphere monodentate mononuclear complex (MM), and a bidentate mononuclear complex (BM) involving one O atom from each carboxylate group. At pH 6, OS was formed at the highest rate. The contribution of BM increased with decreasing pH. In dissolution experiments, lepidocrocite was dissolved at rates proportional to the surface concentration of BM, rather than to the total adsorbed concentration. Under UV-light (365 nm), BM was photolyzed at a higher rate than MM and OS. Although the comparison of measured spectra with calculated frequencies cannot exclude additional possible structures, the combined results allowed the assignment of three main structures with different reactivities consistent with experiments. The results illustrate the importance of the surface speciation of adsorbed ligands in dissolution and photochemical reactions.

  18. Calculating all local minima on liquidus surfaces using the FactSage software and databases and the Mesh Adaptive Direct Search algorithm

    International Nuclear Information System (INIS)

    Gheribi, Aimen E.; Robelin, Christian; Digabel, Sebastien Le; Audet, Charles; Pelton, Arthur D.

    2011-01-01

    Highlights: → Systematic search of low melting temperatures in multicomponent systems. → Calculation of eutectic in multicomponent systems. → The FactSage software and the direct search algorithm are used simultaneously. - Abstract: It is often of interest, for a multicomponent system, to identify the low melting compositions at which local minima of the liquidus surface occur. The experimental determination of these minima can be very time-consuming. An alternative is to employ the CALPHAD approach using evaluated thermodynamic databases containing optimized model parameters giving the thermodynamic properties of all phases as functions of composition and temperature. Liquidus temperatures are then calculated by Gibbs free energy minimization algorithms which access the databases. Several such large databases for many multicomponent systems have been developed over the last 40 years, and calculated liquidus temperatures are generally quite accurate. In principle, one could then search for local liquidus minima by simply calculating liquidus temperatures over a compositional grid. In practice, such an approach is prohibitively time-consuming for all but the simplest systems since the required number of grid points is extremely large. In the present article, the FactSage database computing system is coupled with the powerful Mesh Adaptive Direct Search (MADS) algorithm in order to search for and calculate automatically all liquidus minima in a multicomponent system. Sample calculations for a 4-component oxide system, a 7-component chloride system, and a 9-component ferrous alloy system are presented. It is shown that the algorithm is robust and rapid.

  19. Calculating and controlling the error of discrete representations of Pareto surfaces in convex multi-criteria optimization.

    Science.gov (United States)

    Craft, David

    2010-10-01

    A discrete set of points and their convex combinations can serve as a sparse representation of the Pareto surface in multiple objective convex optimization. We develop a method to evaluate the quality of such a representation, and show by example that in multiple objective radiotherapy planning, the number of Pareto optimal solutions needed to represent Pareto surfaces of up to five dimensions grows at most linearly with the number of objectives. The method described is also applicable to the representation of convex sets. Copyright © 2009 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  20. Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface.

    Science.gov (United States)

    de Oliveira-Filho, Antonio G S; Ornellas, Fernando R; Bowman, Joel M

    2014-12-26

    We report reaction cross sections, energy disposal, and rate constants for the OH + HBr → Br + H2O and OH + DBr → Br + HDO reactions from quasiclassical trajectory calculations using an ab initio potential energy surface [ de Oliveira-Filho , A. G. S. ; Ornellas , F. R. ; Bowman , J. M. J. Phys. Chem. Lett. 2014 , 5 , 706 - 712 ]. Comparison with available experiments are made and generally show good agreement.

  1. Constraints on geothermal reservoir volume change calculations from InSAR surface displacements and injection and production data

    Science.gov (United States)

    Kaven, J. Ole; Barbour, Andrew J.; Ali, Tabrez

    2017-04-01

    Continual production of geothermal energy at times leads to significant surface displacement that can be observed in high spatial resolution using InSAR imagery. The surface displacement can be analyzed to resolve volume change within the reservoir revealing the often-complicated patterns of reservoir deformation. Simple point source models of reservoir deformation in a homogeneous elastic or poro-elastic medium can be superimposed to provide spatially varying, kinematic representations of reservoir deformation. In many cases, injection and production data are known in insufficient detail; but, when these are available, the same Green functions can be used to constrain the reservoir deformation. Here we outline how the injection and production data can be used to constrain bounds on the solution by posing the inversion as a quadratic programming with inequality constraints and regularization rather than a conventional least squares solution with regularization. We apply this method to InSAR-derived surface displacements at the Coso and Salton Sea Geothermal Fields in California, using publically available injection and production data. At both geothermal fields the available surface deformation in conjunction with the injection and production data permit robust solutions for the spatially varying reservoir deformation. The reservoir deformation pattern resulting from the constrained quadratic programming solution is more heterogeneous when compared to a conventional least squares solution. The increased heterogeneity is consistent with the known structural controls on heat and fluid transport in each geothermal reservoir.

  2. FE Calculations of J-Integrals in a Constrained Elastomeric Disk with Crack Surface Pressure and Isothermal Load

    National Research Council Canada - National Science Library

    Ching, H. K; Liu, C. T; Yen, S. C

    2004-01-01

    .... For the linear analysis, material compressibility was modeled with Poisson's varying form 0.48 to 0.4999. In addition, with the presence of the crack surface pressure, the J-integral was modified by including an additional line integral...

  3. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    Science.gov (United States)

    Ferreira, Ary R.; Küçükbenli, Emine; de Gironcoli, Stefano; Souza, Wladmir F.; Chiaro, Sandra Shirley X.; Konstantinova, Elena; Leitão, Alexandre A.

    2013-09-01

    The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the AlIII centers at OH coverages of 9.0 and 6.0 OH/nm2. We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of AlIII centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the 1H MAS NMR spectra under high vacuum conditions (10-5 Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834] validate further the structural models we have generated in this study.

  4. First-Principles Surface Stress Calculations and Multiscale Deformation Analysis of a Self-Assembled Monolayer Adsorbed on a Micro-Cantilever

    Directory of Open Access Journals (Sweden)

    Yu-Ching Shih

    2014-04-01

    Full Text Available Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functional theory (DFT calculations and finite element method (FEM analysis, is capable of analyzing molecular adsorption-induced deformation and stress fields in the sensors from the molecular scale to the device scale. Adsorption of alkanethiolate self-assembled monolayer (SAM on the Au(111 surface of the micro-cantilever sensor is studied in detail to demonstrate the applicability of this framework. DFT calculations are employed to investigate the molecular adsorption-induced surface stress upon the gold surface. The 3D shell elements with initial stresses obtained from the DFT calculations serve as SAM domains in the adsorption layer, while FEM is employed to analyze the deformation and stress of the sensor devices. We find that the micro-cantilever tip deflection has a linear relationship with the coverage of the SAM domains. With full coverage, the tip deflection decreases as the molecular chain length increases. The multiscale simulation framework provides a quantitative analysis of the displacement and stress fields, and can be used to predict the response of nanomechanical sensors subjected to complex molecular adsorption.

  5. First-principles surface stress calculations and multiscale deformation analysis of a self-assembled monolayer adsorbed on a micro-cantilever.

    Science.gov (United States)

    Shih, Yu-Ching; Chen, Chuin-Shan; Wu, Kuang-Chong

    2014-04-23

    Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functional theory (DFT) calculations and finite element method (FEM) analysis, is capable of analyzing molecular adsorption-induced deformation and stress fields in the sensors from the molecular scale to the device scale. Adsorption of alkanethiolate self-assembled monolayer (SAM) on the Au(111) surface of the micro-cantilever sensor is studied in detail to demonstrate the applicability of this framework. DFT calculations are employed to investigate the molecular adsorption-induced surface stress upon the gold surface. The 3D shell elements with initial stresses obtained from the DFT calculations serve as SAM domains in the adsorption layer, while FEM is employed to analyze the deformation and stress of the sensor devices. We find that the micro-cantilever tip deflection has a linear relationship with the coverage of the SAM domains. With full coverage, the tip deflection decreases as the molecular chain length increases. The multiscale simulation framework provides a quantitative analysis of the displacement and stress fields, and can be used to predict the response of nanomechanical sensors subjected to complex molecular adsorption.

  6. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2.

    Science.gov (United States)

    Li, Yongqing; Yuan, Jiuchuang; Chen, Maodu; Ma, Fengcai; Sun, Mengtao

    2013-07-15

    An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system. A switching function formalism has been used to warrant the correct behavior at the H2(X1Σg+)+N(2D) and NH (X3Σ-)+H(2S) dissociation channels involving nitrogen in the ground N(4S) and first excited N(2D) states. The topographical features of the novel global potential energy surface are examined in detail, and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel surface can be using to treat well the Renner-Teller degeneracy of the 12A″ and 12A' states of NH 2. Such a work can both be recommended for dynamics studies of the N(2D)+H2 reaction and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen-containing systems. In turn, a test theoretical study of the reaction N(2D)+H2(X1Σg+)(ν=0,j=0)→NH (X3Σ-)+H(2S) has been carried out with the method of quantum wave packet on the new potential energy surface. Reaction probabilities, integral cross sections, and differential cross sections have been calculated. Threshold exists because of the energy barrier (68.5 meV) along the minimum energy path. On the curve of reaction probability for total angular momentum J = 0, there are two sharp peaks just above threshold. The value of integral cross section increases quickly from zero to maximum with the increase of collision energy, and then stays stable with small oscillations. The differential cross section result shows that the reaction is a typical forward and backward scatter in agreement with experimental measurement result. Copyright © 2013 Wiley Periodicals, Inc..

  7. Ab initio electronic structure calculations of solid, solution-processed metallotetrabenzoporphyrins

    Science.gov (United States)

    Shea, Patrick B.; Kanicki, Jerzy

    2012-04-01

    An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Band structures, densities of states, and orbitals are calculated for H2, Cu, Ni, and Zn core substitutions of the unit cell of solid TBP, as deposited via soluble precursors that are thermally annealed to produce polycrystalline, semiconducting thin-films. While the unit cells of the studied MTBPs are nearly isomorphous, substitution of the core atoms alters the structure of the bands around the energy bandgap and the composition of the densities of states. Cu and Ni core substitutions introduce nearly dispersionless energy bands near the valence and conduction band edges, respectively, that form acceptor or deep generation/recombination states.

  8. Characterization of the Fermi surface of BEDT-TTF4[Hg2Cl6].PhCl by electronic band structure calculations

    International Nuclear Information System (INIS)

    Veiros, L.F.; Canadell, E.

    1994-01-01

    Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)

  9. NO adsorption on Cu(110) and O(2 × 1)/Cu(110) surfaces from density functional theory calculations.

    Science.gov (United States)

    Brión-Ríos, Antón X; Sánchez-Portal, Daniel; Cabrera-Sanfelix, Pepa

    2016-04-14

    In a recent study [M. Feng, et al., ACS Nano, 2011, 5, 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 × 1)/Cu(110) surface reconstruction tend to form highly-ordered single-molecule-wide rows along the direction perpendicular to the Cu-O chains. This stems from the peculiar tilted adsorption configuration of CO on this substrate, which gives rise to short-range attractive dipole-dipole interactions. Motivated by this observation, here we study the adsorption of nitric oxide (NO) on O(2 × 1)/Cu(110) and Cu(110) using density functional theory, with the aim of elucidating whether a similar behaviour can be expected for this molecule. We first study NO adsorption on a clean Cu(110) surface, where the role of short-range attractions between molecules has already been pointed out by the observation of the formation of NO dimers by scanning tunnelling microscopy [A. Shiotari, et al., Phys. Rev. Lett., 2011, 106, 156104]. On the clean Cu(110), the formation of dimers along the [110̄] direction is favourable, in agreement with published experimental results. However, the formation of extended NO rows is found to be unstable. Regarding the O(2 × 1)/Cu(110) substrate, we observe that NO molecules adsorb in between the Cu-O chains, causing a substantial disruption of the surface structure. Although individual molecules can be tilted with negligible energetic cost along the direction of the Cu-O chains, the interaction among neighbouring molecules was found to be repulsive along all directions and, consequently, the formation of dimers unfavourable.

  10. Bayesian optimization for constructing potential energy surfaces of polyatomic molecules with the smallest number of ab initio calculations

    Science.gov (United States)

    Vargas-Hernandez, Rodrigo A.; v Krems, Roman

    2017-04-01

    We examine the application of kernel methods of machine learning for constructing potential energy surfaces (PES) of polyatomic molecules. In particular, we illustrate the application of Bayesian optimization with Gaussian processes as an efficient method for sampling the configuration space of polyatomic molecules. Bayesian optimization relies on two key components: a prior over an objective function and a mechanism for sampling the configuration space. We use Gaussian processes to model the objective function and various acquisition functions commonly used in computer science to quantify the accuracy of sampling. The PES is obtained through an iterative process of adding ab initio points at the locations maximizing the acquisition function and re-trainig the Gaussian process with new points added. We sample different PESs with one or many acquisition functions and show how the acquisition functions affect the construction of the PESs.

  11. Investigation of the range of validity of the pairwise summation method applied to the calculation of the surface roughness correction to the van der Waals force

    Science.gov (United States)

    Gusso, André; Burnham, Nancy A.

    2016-09-01

    It has long been recognized that stochastic surface roughness can considerably change the van der Waals (vdW) force between interacting surfaces and particles. However, few analytical expressions for the vdW force between rough surfaces have been presented in the literature. Because they have been derived using perturbative methods or the proximity force approximation the expressions are valid when the roughness correction is small and for a limited range of roughness parameters and surface separation. In this work, a nonperturbative approach, the effective density method (EDM) is proposed to circumvent some of these limitations. The method simplifies the calculations of the roughness correction based on pairwise summation (PWS), and allows us to derive simple expressions for the vdW force and energy between two semispaces covered with stochastic rough surfaces. Because the range of applicability of PWS and, therefore, of our results, are not known a priori, we compare the predictions based on the EDM with those based on the multilayer effective medium model, whose range of validity can be defined more properly and which is valid when the roughness correction is comparatively large. We conclude that the PWS can be used for roughness characterized by a correlation length of the order of its rms amplitude, when this amplitude is of the order of or smaller than a few nanometers, and only for typically insulating materials such as silicon dioxide, silicon nitride, diamond, and certain glasses, polymers and ceramics. The results are relevant for the correct modeling of systems where the vdW force can play a significant role such as micro and nanodevices, for the calculation of the tip-sample force in atomic force microscopy, and in problems involving adhesion.

  12. Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular-Mechanical Potential Energy Surfaces

    Science.gov (United States)

    Zhang, Yan; Lin, Hai

    2009-05-01

    Testosterone hydroxylation is a prototypical reaction of human cytochrome P450 3A4, which metabolizes about 50% of oral drugs on the market. Reaction dynamics calculations were carried out for the testosterone 6β-hydrogen abstraction and the 6β-d1-testosterone 6β-duterium abstraction employing a model that consists of the substrate and the active oxidant compound I. The calculations were performed at the level of canonical variational transition state theory with multidimensional tunneling and were based on a semiglobal full-dimensional potential energy surface generated by the multiconfiguration molecular mechanics technique. The tunneling coefficients were found to be around 3, indicating substantial contributions by quantum tunneling. However, the tunneling made only modest contributions to the kinetic isotope effects. The kinetic isotope effects were computed to be about 2 in the doublet spin state and about 5 in the quartet spin state.

  13. Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

    International Nuclear Information System (INIS)

    Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

    2004-01-01

    We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

  14. Orintsol. Surfaces with assorted inclination: software to calculate the solar radiation; Orientsol. Superficies con distinta inclinacion Software para el calculo de la radiacion solar

    Energy Technology Data Exchange (ETDEWEB)

    Rus, C.; Almonacid, F.; Hontoria, L.; Perez, P. J.; Munoz, F. J.

    2009-07-01

    The Universidad de Jaen, conscious of the importance of using energy sources respectful with the environment, offers in its Technical Industry Engineer degree, in the specialties of: Mechanics, Electricity and Industrial electronics the optional subjects Solar electricity and Photovoltaic Facilities. With these matters is intended that the students acquire the capability of design, calculate, analyze their different applications. A fundamental aspect in solar facilities is how to know the incident radiation in the plant which we want to analyze or the size. Orintsol software tool, with a didactic aim, facilitates so teaching as learning about solar radiation received on inclined surfaces. (Author) 8 refs.

  15. The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101 Surface from First Principles Calculations

    Directory of Open Access Journals (Sweden)

    Niu Mang

    2017-01-01

    Full Text Available Using density functional theory (DFT, we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs comprised of I-doped anatase TiO2(101 surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101 surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE of DSSCs.

  16. Comparing Multiple Evapotranspiration-calculating Methods, Including Eddy Covariance and Surface Renewal, Using Empirical Measurements from Alfalfa Fields in the Sacramento-San Joaquin River Delta

    Science.gov (United States)

    Clay, J.; Kent, E. R.; Leinfelder-Miles, M.; Lambert, J. J.; Little, C.; Paw U, K. T.; Snyder, R. L.

    2016-12-01

    Eddy covariance and surface renewal measurements were used to estimate evapotranspiration (ET) over a variety of crop fields in the Sacramento-San Joaquin River Delta during the 2016 growing season. However, comparing and evaluating multiple measurement systems and methods for determining ET was focused upon at a single alfalfa site. The eddy covariance systems included two systems for direct measurement of latent heat flux: one using a separate sonic anemometer and an open path infrared gas analyzer and another using a combined system (Campbell Scientific IRGASON). For these methods, eddy covariance was used with measurements from the Campbell Scientific CSAT3, the LI-COR 7500a, the Campbell Scientific IRGASON, and an additional R.M. Young sonic anemometer. In addition to those direct measures, the surface renewal approach included several energy balance residual methods in which net radiation, ground heat flux, and sensible heat flux (H) were measured. H was measured using several systems and different methods, including using multiple fast-response thermocouple measurements and using the temperatures measured by the sonic anemometers. The energy available for ET was then calculated as the residual of the surface energy balance equation. Differences in ET values were analyzed between the eddy covariance and surface renewal methods, using the IRGASON-derived values of ET as the standard for accuracy.

  17. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  18. Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

    Science.gov (United States)

    Smith, J. A.; Froyd, K. D.; Toon, O. B.

    2012-12-01

    We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

  19. Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions.

    Science.gov (United States)

    Rodriguez, José A; Illas, Francesc

    2012-01-14

    This perspective article focuses on the physical and chemical properties of highly active catalysts for CO oxidation, desulfurization and hydrogenation reactions generated by depositing noble metals on metal-carbide surfaces. To rationalize structure-reactivity relationships for these novel catalysts, well-defined systems are required. High-resolution photoemission, scanning tunneling microscopy (STM) and first-principles periodic density-functional (DF) calculations have been used to study the interaction of metals of Groups 9, 10 and 11 with MC(001) (M = Ti, Zr, V, Mo) surfaces. DF calculations give adsorption energies that range from 2 eV (Cu, Ag, Au) to 6 eV (Co, Rh, Ir). STM images show that Au, Cu, Ni and Pt grow on the carbide substrates forming two-dimensional islands at very low coverage, and three-dimensional islands at medium and large coverages. In many systems, the results of DF calculations point to the preferential formation of admetal-C bonds with significant electronic perturbations in the admetal. TiC(001) and ZrC(001) transfer some electron density to the admetals facilitating bonding of the adatom with electron-acceptor molecules (CO, O(2), C(2)H(4), SO(2), thiophene, etc.). For example, the Cu/TiC(001) and Au/TiC(001) systems are able to cleave both S-O bonds of SO(2) at a temperature as low as 150 K, displaying a reactivity much larger than that of TiC(001) or extended surfaces of bulk copper and gold. At temperatures below 200 K, Au/TiC is able to dissociate O(2) and perform the 2CO + O(2)→ 2CO(2) reaction. Furthermore, in spite of the very poor hydrodesulfurization performance of TiC(001) or Au(111), a Au/TiC(001) surface displays an activity for the hydrodesulfurization of thiophene higher than that of conventional Ni/MoS(x) catalysts. In general, the Au/TiC system is more chemically active than systems generated by depositing Au nanoparticles on oxide surfaces. Thus, metal carbides are excellent supports for enhancing the chemical

  20. Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule

    International Nuclear Information System (INIS)

    Wimmer, E.; Krakauer, H.; Weinert, M.; Freeman, A.J.

    1981-01-01

    The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method. In the resulting full-potential LAPW method (FLAPW), all contributions to the potential are completely taken into account in the Hamiltonian matrix elements. The accuracy of the method: already well known for clean metal surfaces: is demonstrated for the case of a nearly free (noninteracting) O 2 molecule which is a severe test case of the method because of its large anisotropic charge distribution. Detailed comparisons show that the accuracy of the FLAPW results for O 2 exceeds that of existing state-of-the-art local-density linear-combination-of-atomic-orbitals (LCAO)-type calculations, and that taking the full potential LAPW results as a reference, the LCAO basis can be improved by adding off-site functions. Thus the full-potential LAPW is a unified method which is ideally suited to test not only molecular adsorption on surfaces, but also the components of the same system separately, i.e., the extreme limits of the molecule and the clean surface

  1. Using a Combination of FEM and Perturbation Method in Frequency Split Calculation of a Nearly Axisymmetric Shell with Middle Surface Shape Defect

    Directory of Open Access Journals (Sweden)

    D. S. Vakhlyarskiy

    2016-01-01

    Full Text Available This paper proposes a method to calculate the splitting of natural frequency of the shell of hemispherical resonator gyro. (HRG. The paper considers splitting that arises from the small defect of the middle surface, which makes the resonator different from the rotary shell. The presented method is a combination of the perturbation method and the finite element method. The method allows us to find the frequency splitting caused by defects in shape, arbitrary distributed in the circumferential direction. This is achieved by calculating the perturbations of multiple natural frequencies of the second and higher orders. The proposed method allows us to calculate the splitting of multiple frequencies for the shell with the meridian of arbitrary shape.A developed finite element is an annular element of the shell and has two nodes. Projections of movements are used on the axis of the global cylindrical system of coordinates, as the unknown. To approximate the movements are used polynomials of the second degree. Within the finite element the geometric characteristics are arranged in a series according to the small parameter of perturbations of the middle surface geometry.Movements on the final element are arranged in series according to the small parameter, and in a series according to circumferential angle. With computer used to implement the method, three-dimensional arrays are used to store the perturbed quantities. This allows the use of regular expressions for the mass and stiffness matrices, when building the finite element, instead of analytic dependencies for each perturbation of these matrices of the required order with desirable mathematical operations redefined in accordance with the perturbation method.As a test task, is calculated frequency splitting of non-circular cylindrical resonator with Navier boundary conditions. The discrepancy between the results and semi-analytic solution to this problem is less than 1%. For a cylindrical shell is

  2. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

    Science.gov (United States)

    Schmitt, Ilka; Fink, Karin; Staemmler, Volker

    2009-12-21

    The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.

  3. Evolution of Si-2N2Nb island configuration on NbN (0 0 1) surface: A first-principles calculation

    International Nuclear Information System (INIS)

    Ren, Yuan; Xia, Qing; Zhang, Chao; Liu, Xuejie; Li, Zhi; Zhang, Fucheng

    2015-01-01

    Graphical abstract: - Highlights: • We investigate the separation and gathering of Nb, Si and N atom around come to NbN grain. • The adsorption and diffusion of single atom around 2N2Nb island were calculated by DFT. • The adsorption behavior of Si-2N2Nb island on NbN (0 0 1) surface were investigated. • The evolution of Si-2N2Nb island on NbN (0 0 1) were calculated by nudged elastic band. - Abstract: The separation and aggregation of Nb, Si, and N atoms around the NbN grain during the deposition of the Nb–Si–N nanocomposite film were discussed. The evolution behavior of the 2N2Nb island and the adsorption and diffusion energy of Nb, Si, and N atoms around the island on the NbN (0 0 1) surface were investigated using the first-principles method based on density functional theory. Results indicated that the most stable configuration of the Nb–Si–N island was the combination of Nb and N atoms to form the island and the possible aggregation of the Si atom to diagonal Nb atom outside the island. Substitution solid solution was eventually formed, in which the Nb atom of the 2N2Nb island was replaced by the Si atom during deposition. However, the Si atom was easily replaced by the Nb atom at the site with abundant Nb atoms. The diffusion energy of the evolution from Nb-2N1Nb1Si to Si-2N2Nb was 1.58 eV, and the total energy of the configuration decreased. Moreover, the interface of Si and NbN grains tended to separate. The highest energy adsorption sites for Nb, Si, N atoms adsorbed on the NbN (0 0 1) surface around the 2N2Nb island were P3, P1, and P2, respectively. The adsorption energies of Nb, Si, and N atoms on the NbN (0 0 1) surface around the 2N2Nb island were 7.3067, 5.3521, and 6.7113 eV, respectively, and their diffusion energies around the 2N2Nb island were 2.62, 1.35, and 5.094 eV, respectively. The low adsorption and diffusion energies of active Si atoms promoted the distribution of Nb and N atoms during deposition. Furthermore, the Nb

  4. Analytical and numerical calculation of magnetic field distribution in the slotted air-gap of tangential surface permanent-magnet motors

    Directory of Open Access Journals (Sweden)

    Boughrara Kamel

    2009-01-01

    Full Text Available This paper deals with the analytical and numerical analysis of the flux density distribution in the slotted air gap of permanent magnet motors with surface mounted tangentially magnetized permanent magnets. Two methods for magnetostatic field calculations are developed. The first one is an analytical method in which the effect of stator slots is taken into account by modulating the magnetic field distribution by the complex relative air gap permeance. The second one is a numerical method using 2-D finite element analysis with consideration of Dirichlet and anti-periodicity (periodicity boundary conditions and Lagrange Multipliers for simulation of movement. The results obtained by the analytical method are compared to the results of finite-element analysis.

  5. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.

    Science.gov (United States)

    Zhou, Yong; Zhang, Dong H

    2014-11-21

    Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.

  6. Rode's iterative calculation of surface optical phonon scattering limited electron mobility in N-polar GaN devices

    International Nuclear Information System (INIS)

    Ghosh, Krishnendu; Singisetti, Uttam

    2015-01-01

    N-polar GaN channel mobility is important for high frequency device applications. Here, we report theoretical calculations on the surface optical (SO) phonon scattering rate of two-dimensional electron gas (2DEG) in N-polar GaN quantum well channels with high-k dielectrics. Rode's iterative calculation is used to predict the scattering rate and mobility. Coupling of the GaN plasmon modes with the SO modes is taken into account and dynamic screening is employed under linear polarization response. The effect of SO phonons on 2DEG mobility was found to be small at >5 nm channel thickness. However, the SO mobility in 3 nm N-polar GaN channels with HfO 2 and ZrO 2 high-k dielectrics is low and limits the total mobility. The SO scattering for SiN dielectric on GaN was found to be negligible due to its high SO phonon energy. Using Al 2 O 3 , the SO phonon scattering does not affect mobility significantly only except the case when the channel is too thin with a low 2DEG density

  7. Proposal for the Award of Three Contracts, without Competitive Tendering, for Making the Design Calculations and Drawings for Reinforced Concrete for LEP200 and ISOLDE Surface Buildings and Participation in Inspecting their Construction

    CERN Document Server

    1991-01-01

    Proposal for the Award of Three Contracts, without Competitive Tendering, for Making the Design Calculations and Drawings for Reinforced Concrete for LEP200 and ISOLDE Surface Buildings and Participation in Inspecting their Construction

  8. Proposal for the Award of Three Contracts without competitive tendering or Design Calculations and Drawings for the Reinforced Concrete Work in LEP Surface Buildings and Supervision of their Implementation

    CERN Document Server

    1987-01-01

    Proposal for the Award of Three Contracts without competitive tendering or Design Calculations and Drawings for the Reinforced Concrete Work in LEP Surface Buildings and Supervision of their Implementation

  9. Understanding the electronic structures of graphene quantum dot physisorption and chemisorption onto the TiO2 (110) surface: a first-principles calculation.

    Science.gov (United States)

    Long, Run

    2013-02-25

    We investigated the interfacial electronic structure and charge transfer properties of graphene quantum dot (GQD) physisorption and chemisorption on the TiO(2) (110) surface from density functional theory calculations. The simulations show that a slight charge transfer occurs in physisorption case while a significant charge transfer takes place in chemisorption configuration. We present a detailed comparison of the similarities and differences between the electronic structures. The similarities originate from the positive work function difference in both the physisorption and chemisorption configurations, which is able to drive electron transfer from GQD into TiO(2), leading to charge separation across the GQD-TiO(2) interface. The differences stem from the interaction between the GQD and TiO(2) substrate. For example, GQD bounds to TiO(2) surface through van der Waals interactions in the case of physisorption. In the chemisorption configuration, however, there exists strong covalent bonding between them. This leads to much more efficient charge separation for chemisorption than for physisorption. Furthermore, the GQD-TiO(2) composites show large band-gap narrowing that could extend the optical absorption edge into the visible-light region. This should imply that chemisorbed GQDs produce a composite with better photocatalytic and photovoltaic performance than composites formed through physisorption. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Multivariate Analyses of Heavy Metals in Surface Soil Around an Organized Industrial Area in Eskisehir, Turkey.

    Science.gov (United States)

    Malkoc, S; Yazici, B

    2017-02-01

    A total of 50 surface industrial area soil in Eskisehir, Turkey were collected and the concentrations of As, Cr, Cd, Co, Cu, Ni, Pb, Zn, Fe and Mg, at 11.34, 95.8, 1.37, 15.28, 33.06, 143.65, 14.34, 78.79 mg/kg, 188.80% and 78.70%, respectively. The EF values for As, Cu, Pb and Zn at a number of sampling sites were found to be the highest among metals. Igeo-index results show that the study area is moderately polluted with respect to As, Cd, Ni. According to guideline values of Turkey Environmental Quality Standard for Soils, there is no problem for Pb, but the Cd values are fairly high. However, Cr, Cu, Ni and Zn values mostly exceed the limits. Cluster analyses suggested that soil the contaminator values are homogenous in those sub classes. The prevention and remediation of the heavy metal soil pollution should focus on these high-risk areas in the future.

  11. Calculation of Gibbs energy of Zr-Al-Ni, Zr-Al-Cu, Al-Ni-Cu and Zr-Al-Ni-Cu liquid alloys based on quasiregular solution model

    International Nuclear Information System (INIS)

    Li, H.Q.; Yang, Y.S.; Tong, W.H.; Wang, Z.Y.

    2007-01-01

    With the effects of electronic structure and atomic size being introduced, the mixing enthalpy as well as the Gibbs energy of the ternary Zr-Al-Cu, Ni-Al-Cu, Zr-Ni-Al and quaternary Zr-Al-Ni-Cu systems are calculated based on quasiregular solution model. The computed results agree well with the experimental data. The sequence of Gibbs energies of different systems is: G Zr-Al-Ni-Cu Zr-Al-Ni Zr-Al-Cu Cu-Al-Ni . To Zr-Al-Cu, Ni-Al-Cu and Zr-Ni-Al, the lowest Gibbs energy locates in the composition range of X Zr 0.39-0.61, X Al = 0.38-0.61; X Ni = 0.39-0.61, X Al = 0.38-0.60 and X Zr = 0.32-0.67, X Al = 0.32-0.66, respectively. And to the Zr-Ni-Al-Cu system with 66.67% Zr, the lowest Gibbs energy is obtained in the region of X Al = 0.63-0.80, X Ni = 0.14-0.24

  12. Experimental study of angular neutron flux spectra on a slab surface to assess nuclear data and calculational methods for a fusion reactor design

    International Nuclear Information System (INIS)

    Oyama, Yukio

    1988-06-01

    This paper presents an experimental approach to interpret the results of integral experiments for fusion neutronics research. The measurement is described of the angular neutron flux on a restricted area of slab assemblies with D-T neutron bombardment by using the time-of-flight (TOF) method with an NE213 neutron detector over an energy range from 0.05 to 15 MeV. A two bias scheme was developed to obtain an accurate detection efficiency over a wide energy range. The detector-collimator response function was introduced to define the restricted surface area and to determine the effective measured area. A series of measurements of the angular neutron flux on slabs of fusion blanket materials, i.e., Be, C, and Li 2 O, as functions of neutron leaking angle and slab thickness have been performed to examine neutron transport characteristics in bulk materials. The calculational analyses of the experimental results have been also carried out by using Monte Carlo neutron transport codes, i.e., MORSE-DD and MCNP. The existing nuclear data files, i.e., JENDL-3PR1, -3PR2, ENDF/B-IV and -V were tested by comparing with the experimental results. From the comparisons, the data on C and 7 Li in the present files are fairly sufficient. Those on beryllium, however, is insufficient for the estimation of high threshold reactions such as tritium production in a fusion reactor blanket design. It is also found that the total and elastic cross sections are more important for accurate predictions of neutronic parameters at deep position. The comparisons between the measured and calculated results provide information to understand the results of the previous integral experiments for confirmation of accuracy of fusion reactor designs. (author)

  13. Simulation of torrential rain as a means for assessment of surface runoff coefficients and calculation of recurrent design events in alpine catchments

    Science.gov (United States)

    Markart, Gerhard; Kohl, Bernhard; Sotier, Bernadette; Klebinder, Klaus; Schauer, Thomas; Bunza, Günther

    2010-05-01

    : http://bfw.ac.at/rz/bfwcms.web?dok=4342 (in German language). The runoff contributing areas delineated by use of the manual in the field can be compiled in digital surface runoff coefficient maps and surface roughness maps. These maps in Austria form the basis for calculation of recurrent design events by use of precipitation/runoff models (P/R-models) like ZEMOKOST (optimized runtime method after Zeller = ZEller MOdified by KOhl and STepanek) or HEC-HMS. The result is substantial information on runoff disposition in each sub-catchment and hydrographs showing peak runoff and runoff freight. The code of practice for assessment of surface runoff coefficients has become the standard procedure in Austria to derive input parameters for P/R-models in practice. Recent investigations done at the Institute of Geography at the University of Berne show that the code of practice is suitable for application in catchments at the northern edge of the Swiss Alps too.

  14. Effects of solar radiation, terrestrial radiation and lunar interior heat flow on surface temperature at the nearside of the Moon: Based on numerical calculation and data analysis

    Science.gov (United States)

    Song, Yutian; Wang, Xueqiang; Bi, Shengshan; Wu, Jiangtao; Huang, Shaopeng

    2017-09-01

    Surface temperature at the nearside of the Moon (Ts,n) embraces an abundance of valuable information to be explored, and its measurement contributes to studying Earth's energy budget. On a basis of a one-dimensional unsteady heat-transfer model, this paper ran a quantitative calculation that how much the Ts,n varies with the changes of different heat sources, including solar radiation, terrestrial radiation, and lunar interior heat flow. The results reveal that solar radiation always has the most important influence on Ts,n not only during lunar daytime (by means of radiation balance) but also during lunar nighttime (by means of lunar regolith heat conduction). Besides, the effect of terrestrial radiation is also unavoidable, and measuring the variation of lunar nighttime low temperature is exactly helpful in observing Earth outgoing radiation. Accordingly, it is practical to establish a Moon-base observatory on the Moon. For verification, the Apollo 15 mission temperature data was used and analyzed as well. Moreover, other 9 typical lunar areas were selected and the simulation was run one after another in these areas after proper model amendation. It is shown that the polar regions on the Moon are the best areas for establishing Moon-base observatory.

  15. 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...

  16. 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

  17. Bolus calculators.

    Science.gov (United States)

    Schmidt, Signe; Nørgaard, Kirsten

    2014-09-01

    Matching meal insulin to carbohydrate intake, blood glucose, and activity level is recommended in type 1 diabetes management. Calculating an appropriate insulin bolus size several times per day is, however, challenging and resource demanding. Accordingly, there is a need for bolus calculators to support patients in insulin treatment decisions. Currently, bolus calculators are available integrated in insulin pumps, as stand-alone devices and in the form of software applications that can be downloaded to, for example, smartphones. Functionality and complexity of bolus calculators vary greatly, and the few handfuls of published bolus calculator studies are heterogeneous with regard to study design, intervention, duration, and outcome measures. Furthermore, many factors unrelated to the specific device affect outcomes from bolus calculator use and therefore bolus calculator study comparisons should be conducted cautiously. Despite these reservations, there seems to be increasing evidence that bolus calculators may improve glycemic control and treatment satisfaction in patients who use the devices actively and as intended. © 2014 Diabetes Technology Society.

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

    International Nuclear Information System (INIS)

    Mani Menaka, S.; Umadevi, G.; Manickam, M.

    2017-01-01

    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 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.

  19. 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.

  20. 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.

  1. Bactericidal behavior of Cu-containing stainless steel surfaces

    Science.gov (United States)

    Zhang, Xiangyu; Huang, Xiaobo; Ma, Yong; Lin, Naiming; Fan, Ailan; Tang, Bin

    2012-10-01

    Stainless steels are one of the most common materials used in health care environments. However, the lack of antibacterial advantage has limited their use in practical application. In this paper, antibacterial stainless steel surfaces with different Cu contents have been prepared by plasma surface alloying technology (PSAT). The steel surface with Cu content 90 wt.% (Cu-SS) exhibits strong bactericidal activity against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) within 3 h. Although the Cu-containing surface with Cu content 2.5 wt.% (CuNi-SS) can also kill all tested bacteria, this process needs 12 h. SEM observation of the bacterial morphology and an agarose gel electrophoresis were performed to study the antibacterial mechanism of Cu-containing stainless steel surfaces against E. coli. The results indicated that Cu ions are released when the Cu-containing surfaces are in contact with bacterial and disrupt the cell membranes, killing the bacteria. The toxicity of Cu-alloyed surfaces does not cause damage to the bacterial DNA. These results provide a scientific explanation for the antimicrobial applications of Cu-containing stainless steel. The surfaces with different antibacterial abilities could be used as hygienic surfaces in healthcare-associated settings according to the diverse requirement of bactericidal activities.

  2. The application of rational approximation in the calculation of a temperature field with a non-linear surface heat-transfer coefficient during quenching for 42CrMo steel cylinder

    Science.gov (United States)

    Cheng, Heming; Huang, Xieqing; Fan, Jiang; Wang, Honggang

    1999-10-01

    The calculation of a temperature field has a great influence upon the analysis of thermal stresses and stains during quenching. In this paper, a 42CrMo steel cylinder was used an example for investigation. From the TTT diagram of the 42CrMo steel, the CCT diagram was simulated by mathematical transformation, and the volume fraction of phase constituents was calculated. The thermal physical properties were treated as functions of temperature and the volume fraction of phase constituents. The rational approximation was applied to the finite element method. The temperature field with phase transformation and non-linear surface heat-transfer coefficients was calculated using this technique, which can effectively avoid oscillationin the numerical solution for a small time step. The experimental results of the temperature field calculation coincide with the numerical solutions.

  3. Thermoelectric properties of electrodeposited CuNi alloys on Si

    Science.gov (United States)

    Delatorre, R. G.; Sartorelli, M. L.; Schervenski, A. Q.; Pasa, A. A.; Güths, S.

    2003-05-01

    Thin films with the composition of the constantan alloy (a solid solution with 35 to 50 wt. % of Ni in Cu) have a high-thermoelectric power, which allows the fabrication of very sensitive heat-flux sensors based on planar technology. In this article, the thermoelectric properties of CuxNi100-x thin films electrodeposited on silicon were studied as a function of the composition, temperature, and thickness. The electrodeposition of thin layers on silicon is an important step for the integration of thermal sensors with semiconductor technology. The CuxNi100-x alloys were electrodeposited potentiostatically at room temperature, from a citrate electrolyte containing both copper and nickel sulfates. The layer composition was controlled by the applied potential in the range from pure copper (at -0.4 V/SCE) up to a solid solution of about 25 wt. % Cu in Ni (at -1.2 V/SCE). Extremely high values of thermoelectric power were measured for very thin layers of Cu40Ni60 on Si, showing a strong influence of the substrate. By considering the system as a thermoelectric bilayer and extracting the contribution of the semiconductor, thermopower values for the Cu40Ni60 alloys comparable to the expected ones for constantan wires were obtained.

  4. THE PAR (PEER ASSESSMENT RATING CALCULATION ON 2 DIMENSIONAL TEETH MODEL IMAGE FOR THE CENTERLINE COMPONENT AND TEETH SEGMENTATION ON THE OCCLUSAL SURFACE TEETH MODEL IMAGE

    Directory of Open Access Journals (Sweden)

    Hanif Arief Wisesa

    2014-08-01

    Full Text Available Abstract The PAR (Peer Assessment Rating Index is used by orthodontists around the world to calculate the severeness of a malocclusion. A malocclusion is a dental disease where the teeth are not properly aligned. In Indonesia, the number of malocclusion is relatively high. The occurrence of orthodontics who can treat malocclusion is also low in Indonesia. In 2013, a research is done to create the telehealth monitoring system to provide better treatment of malocclusion in Indonesia. The research is further improved by using different Adaptive Multiple Thresholding methods to segmentate the image. The result will be used to calculate the Centerline component of the PAR Index. The result is a system that could calculate the PAR Index automatically and is compared to the results using manual method.

  5. Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2

    Science.gov (United States)

    Rosi, Marzio; Mancini, Luca; Skouteris, Dimitrios; Ceccarelli, Cecilia; Faginas Lago, Noelia; Podio, Linda; Codella, Claudio; Lefloch, Bertrand; Balucani, Nadia

    2018-03-01

    In this Letter we report on the first characterization of the reactions SiH + S and SiH + S2 by means of electronic structure calculations of the stationary points along the reactive potential energy surfaces. According to our calculations, both reactions are barrierless and can lead to the formation of SiS (a species observed in interstellar objects) for which there are no convincing formation routes in current astrochemical models. Furthermore, we have verified that SiS2 cannot be considered an interstellar reservoir of sulphur because it is easily attacked by the abundant H atoms.

  6. Sound conversion phenomena at the free surface of liquid helium. I. Calculation of the coefficients of reflection, transmission, and transformation of sound waves incident on the liquid--vapor interface of helium

    International Nuclear Information System (INIS)

    Wiechert, H.; Buchholz, F.I.

    1980-01-01

    On the basis of a set of boundary conditions describing quite generally mass and energy transport processes across the free surface of helium II, the acoustic coefficients of reflection, transmission, and transformation of first sound, second sound, and the sound wave propagating in the vapor are calculated in the case of perpendicular incidence of sound waves against the liquid--vapor phase boundary. Considering rigoroulsy the influences of the Onsager surface coefficients, the isobaric thermal expansion coefficients, and the thermal conductivities of the liquid and the vapor, we derive sets of equations from which the acoustic coefficients are determined numerically. For estimations, simple explicit formulas of the acoustic coefficients are given. It is shown that the evaporation and energy transport processes occurring at the free surface of helium II due to the incidence of sound waves may be connected with appreciable energy dissipation. The surface absorption coefficients of first, second, and gas sound waves are deduced

  7. Modification of μm thick surface layers using keV ion energies

    International Nuclear Information System (INIS)

    Rehn, L.E.; Lam, N.Q.; Wiedersich, H.

    1983-11-01

    Root-mean-square diffusion distances for both vacancy and interstitial defects in metals can be very large at elevated temperatures, e.g. several μm's in one second at 500 0 C. Consequently, defects that escape the implanted region at elevated temperature can produce conpositional and microstructural changes to depths which are much larger than the ion range. Because of the high defect mobilities, and of the fact that diffusion processes must compete with the rate of surface recession, the effects of defect production (ballistic mixing), radiation-enhanced diffusion and radiation-induced segregation become spatially separated during ion bombardment at elevated temperature. Results of such experimental studies in a Cu-Ni alloy are presented, discussed and compared with predictions of a phenomenological model. Contributions to the subsurface compositional changes from radiation-enhanced diffusion and radiation-induced segregation are clearly identified

  8. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  9. THE PAR (PEER ASSESSMENT RATING) CALCULATION ON 2 DIMENSIONAL TEETH MODEL IMAGE FOR THE CENTERLINE COMPONENT AND TEETH SEGMENTATION ON THE OCCLUSAL SURFACE TEETH MODEL IMAGE

    OpenAIRE

    Hanif Arief Wisesa; Ratna Rustamadji; Miesje Karmiati Purwanegara; Benny Hardjono

    2014-01-01

    Abstract The PAR (Peer Assessment Rating) Index is used by orthodontists around the world to calculate the severeness of a malocclusion. A malocclusion is a dental disease where the teeth are not properly aligned. In Indonesia, the number of malocclusion is relatively high. The occurrence of orthodontics who can treat malocclusion is also low in Indonesia. In 2013, a research is done to create the telehealth monitoring system to provide better treatment of malocclusion in Indonesia. The rese...

  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. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces.

    Science.gov (United States)

    Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

    2018-03-14

    Full-dimensional vibrational spectra are calculated for both X - (H 2 O) and X - (D 2 O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

  12. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

    Science.gov (United States)

    Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

    2018-03-01

    Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

  13. Application of Analytical Model of the Electric Potential Distribution for Calculation of Charged Particle Dynamics in a Near-Wall Layer and Sputtering of the Plasma Facing Surfaces

    Czech Academy of Sciences Publication Activity Database

    Borodkina, I.E.; Komm, Michael; Tsvetkov, I.V.

    2015-01-01

    Roč. 58, č. 4 (2015), s. 438-445 ISSN 1064-8887 Institutional support: RVO:61389021 Keywords : plasma-surface interaction * magnetic pre-layer * Debye layer * inclined magnetic field * sputtering Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.667, year: 2015 http://link.springer.com/article/10.1007%2Fs11182-015-0518-5

  14. Calculation methods for estimating the prospects of a space experiment by means of impact by asteroid Apophis on the Moon surface

    Science.gov (United States)

    Ostrik, A. V.; Kazantsev, A. M.

    2018-01-01

    The problem of principal change of asteroid 99952 (Apophis) orbit is formulated. Aim of this change is the termination of asteroid motion in Solar system. Instead of the passive rescue tactics from asteroid threat, an option is proposed for using the asteroid for setting up a large-scale space experiment on the impact interaction of the asteroid with the Moon. The scientific and methodical apparatus for calculating the possibility of realization, searching and justification the scientific uses of this space experiment is considered.

  15. 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...

  16. Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation.

    Science.gov (United States)

    Gao, Yangyang; Müller-Plathe, Florian

    2016-02-25

    By employing reverse nonequilibrium molecular dynamics simulations in a full atomistic resolution, the effect of surface-grafted chains on the thermal conductivity of graphene-polyamide-6.6 (PA) nanocomposites has been investigated. The interfacial thermal conductivity perpendicular to the graphene plane is proportional to the grafting density, while it first increases and then saturates with the grafting length. Meanwhile, the intrinsic in-plane thermal conductivity of graphene drops sharply as the grafting density increases. The maximum overall thermal conductivity of nanocomposites appears at an intermediate grafting density because of these two competing effects. The thermal conductivity of the composite parallel to the graphene plane increases with the grafting density and grafting length which is attributed to better interfacial coupling between graphene and PA. There exists an optimal balance between grafting density and grafting length to obtain the highest interfacial and parallel thermal conductivity. Two empirical formulas are suggested, which quantitatively account for the effects of grafting length and density on the interfacial and parallel thermal conductivity. Combined with effective medium approximation, for ungrafted graphene in random orientation, the model overestimates the thermal conductivity at low graphene volume fraction (f 10%). For unoriented grafted graphene, the model matches the experimental results well. In short, this work provides some valuable guides to obtain the nanocomposites with high thermal conductivity by grafting chain on the surface of graphene.

  17. Estimation of surface runoff for calculating recharge in the karstic massif of Ports of Beseit (Tarragona, Spain) combining water balance in the soil and analysis of flow hydrographs

    International Nuclear Information System (INIS)

    Espinosa Martinez, S.; Custodio, E.

    2016-01-01

    For the right estimation of aquifer recharge by precipitation surface taking into account runoff is particularly relevant. Non considering it in the estimation of the groundwater resources can overestimate them. In the Baix Ebre aquifer system, in southern Catalonia, the surface and vadose zone runoff produced in the karstified carbonate formations in the Ports de Beseit massif has to be evaluated in order to achieve a better estimation of the resources transferred from this massif to the Plana de La Galera plain. Starting from the conceptual hydrogeological model, the average annual runoff is estimated. It includes the discharge from temporal perched aquifers in the Ports de Beseit massif, in the Matarraña river basin, and in the SE watershed to the Plana de La Galera plain. This is performed by analyzing the river and tributaries hydrographs, the filling and emptying hydrographs of the Ulldecona reservoir, and the soil water balance using the Visual Balan code applied to obtain the runoff in the Ulldecona reservoir watershed. The runoff has been estimated about 105±20 mm·yr−1, which represents 20–30% of average annual recharge in the Ports, estimated with soil water balance and atmospheric chloride deposition balance, about 350–500 mm·yr−1, which is mostly transferred laterally to the Plana de La Galera plain. (Author)

  18. Model-based calculations of surface mass balance of mountain glaciers for the purpose of water consumption planning: focus on Djankuat Glacier (Central Caucasus)

    Science.gov (United States)

    Rybak, O. O.; Rybak, E. A.

    2018-01-01

    Mountain glaciers act as regulators of run-off in the summer period, which is very crucial for economy especially in dynamically developing regions with rapidly growing population, such as Central Asia or the Northern Caucasus in Russia. In overall, glaciers stabilize water consumption in comparatively arid areas and provide conditions for sustainable development of the economy in mountainous regions and in the surrounding territories. A proper prediction of the glacial run-off is required to elaborate strategies of the regional development. This goal can be achieved by implementation of mathematical modeling methods into planning methodologies. In the paper, we consider one of the first steps in glacier dynamical modeling - surface mass balance simulation. We focus on the Djankuat Glacier in the Central Caucasus, where regular observations have been conducted during the last fifty years providing an exceptional opportunity to calibrate and to validate a mathematical model.

  19. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    KAUST Repository

    Kerber, Rachel Nathaniel

    2012-04-18

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  20. Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate

    Science.gov (United States)

    El Bakri, Youness; Anouar, El Hassane; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.

    2018-01-01

    Imidazopyrimidine derivatives are organic synthesized compounds with a pyrimido[1,2-a]benzimidazole as basic skeleton. They are known for their various biological properties and as an important class of compounds in medicinal chemistry. A new 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate derivative of the tilted group has been synthesized and characterized by spectroscopic techniques NMR and FT-IR; and by a single crystal X-ray diffraction. The X-ray results showed that the tricyclic core of the title compound, C12H11N3O·H2O, is almost planar. The molecules stack along the a-axis direction in head-to- tail fashion through π-stacking interactions involving all three rings. The stacks are tied together by direct Csbnd H⋯O hydrogen bonds and by Osbnd H⋯O, Osbnd N⋯N and Csbnd H⋯O hydrogen bonds with the lattice water. DFT calculations at B3LYP/6-311++G(d,p) in gas phase an polarizable continuum model have been carried out to predict the spectral and geometrical data of the tilted compound. The obtained results showed relatively good correlations between the predicted and experimental data with correlation coefficients higher than 98%.

  1. Sources identification and pollution evaluation of heavy metals in the surface sediments of Bortala River, Northwest China.

    Science.gov (United States)

    Zhang, Zhaoyong; Juying, Li; Mamat, Zulpiya; QingFu, Ye

    2016-04-01

    The current study focused on the Bortala River - a typical inland river located in an oasis of arid area in northwestern China. The sediment and soil samples were collected from the river and drainage basin. Results showed that: (1) the particle size of the sand fraction of the sediments was 78-697 µm, accounting for 78.82% of the total samples; the average concentrations of eight heavy metals fell within the concentration ranges recommended by the Secondary National Standard of China, while the maximum concentrations of Pb, Cd, and Hg exceeded these standards; (2) results from multivariate statistical analysis indicated that Cu, Ni, As, and Zn originated primarily from natural geological background, while Cd, Pb, Hg and Cr in the sediments originated from human activities; (3) results of the enrichment factor analysis and the geo-accumulation index evaluation showed that Cd, Hg, and Pb were present in the surface sediments of the river at low or partial serious pollution levels, while Zn, Cr, As, Ni, and Cu existed at zero or low pollution levels; (4) calculation of the potential ecological hazards index showed that among the eight tested heavy metals, Cd, Pb, Hg, and Cr were the main potential ecological risk factors, with relative contributions of 25.43%, 22.23%, 21.16%, and 14.87%, respectively; (5) the spatial distribution of the enrichment factors (EF(S)), the Geo-accumulation index (I(geo)), and the potential ecological risk coefficient (E(r)(i)) for eight heavy metals showed that there was a greater accumulation of heavy metals Pb, Cd, and Hg in the sediments of the central and eastern parts of the river. Results of this research can be a reference for the heavy metals pollution prevention, the harmony development of the ecology protection and the economy development of the oases of inland river basin of arid regions of China, Central Asia and also other parts of the world. Copyright © 2015 Elsevier Inc. All rights reserved.

  2. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K.

    Science.gov (United States)

    de Oliveira-Filho, Antonio G S; Ornellas, Fernando R; Bowman, Joel M

    2014-02-20

    We report a permutationally invariant, ab initio potential energy surface (PES) for the OH + HBr → Br + H2O reaction. The PES is a fit to roughly 26 000 spin-free UCCSD(T)/cc-pVDZ-F12a energies and has no classical barrier to reaction. It is used in quasiclassical trajectory calculations with a focus on the thermal rate constant, k(T), over the temperature range 5 to 500 K. Comparisons with available experimental data over the temperature range 23 to 416 K are made using three approaches to treat the OH rotational and associated electronic partition function. All display an inverse temperature dependence of k(T) below roughly 160 K and a nearly constant temperature dependence above 160 K, in agreement with experiment. The calculated rate constant with no treatment of spin-orbit coupling is overall in the best agreement with experiment, being (probably fortuitously) within 20% of it.

  3. Fracture mechanics analysis of a pressure vessel with a semi-elliptical surface crack using elastic-plastic FEM-calculations

    International Nuclear Information System (INIS)

    Aurich, D.; Brocks, W.; Noack, D.; Veith, H.

    1983-01-01

    A three-dimensional elastic-plastic analysis for stresses and strains in a pressure vessel containing two semi-elliptical surface cracks was carried out by finite element (FE) method. Results for stress distribution, spreading of plastic zones and crack opening displacements are presented and discussed. The variation of the stress intensity factor along the crack front as gained from a linear elastic FE-analysis is compared with solutions of various authors. First, the FE results are discussed according to the stress intensity concept using a plastic zone correction for small scale yielding. A Ksub(Ic) of 6900 Nmmsup(-3/2) for an operating temperature of 314 K, which was taken from the ASME code, resulted in a critical pressure of 280 bar. If the zone correction is done with plane stress approximations of IRWIN and DUGDALE, just slightly lower critical values are gained. Introducing the same two dimensional models in the COD concept gives far too conservative estimations for the critical pressure, whereas the plane strain solution agrees quite well with the FE computations. All together, the COD concept is very sensitive to different methods of determining delta. (orig.)

  4. Fracture analysis of a presure vessel with a semi-elliptical surface crack by three-dimensional elastic-plastic finite element calculations

    International Nuclear Information System (INIS)

    Aurich, D.; Brocks, W.; Noack, D.; Veith, H.

    1982-01-01

    A three-dimensional elastic-plastic analysis for stresses and strains in a pressure vessel containing two semi-elliptical surface cracks was carried out by finite element (FE) method. Results for stress distribution, spreading of plastic zones and crack opening displacements are presented and discussed. The variation of the stress intensity factor along the crack front as gained from a linear elastic FE-analysis is compared with solutions of various authors. First, the FE results are discussed according to the stress intensity concept using a plastic zone correction for small scale yielding. A Ksub(Ic) of 6900 Nmm -3 / 2 for an operating temperature of 314 K, which was taken from the ASME code, resulted in a critical pressure of 280 bar. If the zone correction is done with plane stress approximations of IRWIN and DUGDALE, just slightly lower critical values are gained. Introducing the same two dimensional models in the COD concept gives far too conservative estimations for the critical pressure, whereas the plane strain solution agrees quite well with the FE computations. All together, the COD concept is very sensitive to different methods of determining delta. (orig.) [de

  5. Reaction Mechanisms for the Electrochemical Reduction of CO2to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

    Science.gov (United States)

    Cheng, Tao; Xiao, Hai; Goddard, William A

    2016-10-11

    Copper is the only elemental metal that reduces a significant fraction of CO 2 to hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product distributions are not known because it has not been possible to detect the reaction intermediates on the electrode surface experimentally, or carry out Quantum Mechanics (QM) calculations with a realistic description of the electrolyte (water). Here, we carry out Quantum Mechanics (QM) calculations with an explicit description of water on the Cu(100) surface (experimentally shown to be stable under CO2RR conditions) to examine the initial reaction pathways to form CO and formate (HCOO - ) from CO 2 through free energy calculations at 298K and pH 7. We find that CO formation proceeds from physisorbed CO 2 to chemisorbed CO 2 (*CO 2 δ- ), with a free energy barrier of ΔG ‡ =0.43 eV, the rate determining step (RDS). The subsequent barriers of protonating *CO 2 δ- to form COOH* and then dissociating COOH* to form *CO are 0.37 eV and 0.30 eV, respectively. HCOO - formation proceeds through a very different pathway in which physisorbed CO 2 reacts directly with a surface H* (along with electron transfer), leading to ΔG ‡ = 0.80 eV. Thus, the competition between CO formation and HCOO - formation occurs in the first electron transfer step. On Cu(100), the RDS for CO formation is lower, making CO the predominant product. Thus, to alter the product distribution we need to control this first step of CO 2 binding, which might involve alloying or changing the structure at the nanoscale.

  6. HIGH-RESOLUTION CALCULATION OF THE SOLAR GLOBAL CONVECTION WITH THE REDUCED SPEED OF SOUND TECHNIQUE. II. NEAR SURFACE SHEAR LAYER WITH THE ROTATION

    Energy Technology Data Exchange (ETDEWEB)

    Hotta, H.; Rempel, M. [High Altitude Observatory, National Center for Atmospheric Research, Boulder, CO (United States); Yokoyama, T., E-mail: hotta@ucar.edu [Department of Earth and Planetary Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2015-01-01

    We present a high-resolution, highly stratified numerical simulation of rotating thermal convection in a spherical shell. Our aim is to study in detail the processes that can maintain a near surface shear layer (NSSL) as inferred from helioseismology. Using the reduced speed of sound technique, we can extend our global convection simulation to 0.99 R {sub ☉} and include, near the top of our domain, small-scale convection with short timescales that is only weakly influenced by rotation. We find the formation of an NSSL preferentially in high latitudes in the depth range of r = 0.95-0.975 R {sub ☉}. The maintenance mechanisms are summarized as follows. Convection under the weak influence of rotation leads to Reynolds stresses that transport angular momentum radially inward in all latitudes. This leads to the formation of a strong poleward-directed meridional flow and an NSSL, which is balanced in the meridional plane by forces resulting from the 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 correlation of turbulent velocities. The origin of the required correlations depends to some degree on latitude. In high latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 is induced in the NSSL by the poleward meridional flow whose amplitude increases with the radius, while a negative correlation is generated by the Coriolis force in bulk of the convection zone. In low latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 results from rotationally aligned convection cells ({sup b}anana cells{sup )}. The force caused by these Reynolds stresses is in balance with the Coriolis force in the NSSL.

  7. Alcohol Calorie Calculator

    Science.gov (United States)

    ... Alcohol Calorie Calculator Weekly Total 0 Calories Alcohol Calorie Calculator Find out the number of beer and ... Calories College Alcohol Policies Interactive Body Calculators Alcohol Calorie Calculator Alcohol Cost Calculator Alcohol BAC Calculator Alcohol ...

  8. Calculation of illuminance distribution and its coefficient of variation in infinitely long interior with luminous surface ceiling by Monte Carlo simulation. Monte Carlo simulation ni yoru tenjomen kogen wo motsu mugencho shitsunal no shodo bunpu to hendo keisu

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, M. (The University of Tokushima, Tokushima (Japan))

    1991-01-15

    Monte Carlo simulation (MCS) was applied to the estimation of illuminance distribution in infinitely long interiors which had visual obstructions and luminous surface ceilings, and its coefficient of variation (percentage of standard deviation to average value) was studied. The illuminance distributions obtained by MCS were compared with those calculated by theoretical equations hased on teh contour integration method, and the conservation law of photon bundles was also investigated. As a result, it was concluded that MCS results of direct illuminance distributions agree with those obtained by contour integration method in infinitely long concave interiors which have luminous surface ceilings of various shapes and four visual obstructions. The coefficient of variation varies noteworthily when visual obstructions are located in asymmetrical positions. The uniformity in illuminance distributions is improved by transparent visual obstructions. The conservation law of photon bundles holds well in the concave interiors with transparent visual obstructions. Therefore, it seems that MCS technique for illuminance calculation is a very powerful tool in infinite long concave interior spaces. 19 refs., 11 figs.

  9. Atomic structure of the indium-induced Ge(001)(¤n¤x4) surface reconstruction determined by scanning tunneling microscopy and ¤ab initio¤ calculations

    DEFF Research Database (Denmark)

    Falkenberg, G.; Bunk, O.; Johnson, R.L.

    2002-01-01

    . Sci. 123/124, 104 (1998) for In on Si(001). For the (4x4) subunit, we propose a model that includes the main features of the (3x4) subunit together with additional mixed Ge-In dimers. The atomic positions were optimized using ab initio total-energy calculations. The calculated local densities......Using scanning-tunneling microscopy (STM) and first-principles total-energy calculations, we have determined the atomic geometry of the superstructures formed by the adsorption of up to 0.5 monolayer of indium on Ge(001) and annealing at temperatures above 200 degreesC. A strong interaction between...... indium adatoms and the germanium substrate atoms leads to the formation of two different In-Ge subunits on the Ge(001) surface. In the subsaturation regime separate (nx4) subunits are observed where n can be either 3 or 4 and the STM images resemble those of the Si(001)-(3x4)-In and -Al reconstructions...

  10. Vertical profile of the specific surface area and density of the snow at Dome C and on a transect to Dumont D'Urville, Antarctica – albedo calculations and comparison to remote sensing products

    Directory of Open Access Journals (Sweden)

    J.-C. Gallet

    2011-08-01

    Full Text Available The specific surface area (SSA of snow determines in part the albedo of snow surfaces and the capacity of the snow to adsorb chemical species and catalyze reactions. Despite these crucial roles, almost no value of snow SSA are available for the largest permanent snow expanse on Earth, the Antarctic. We report the first extensive study of vertical profiles of snow SSA near Dome C (DC: 75°06' S, 123°20' E, 3233 m a.s.l. on the Antarctic plateau, and at seven sites during the logistical traverse between Dome C and the French coastal base Dumont D'Urville (DDU: 66°40' S, 140°01' E during the Austral summer 2008–2009. We used the DUFISSS system, which measures the IR reflectance of snow at 1310 nm with an integrating sphere. At DC, the mean SSA of the snow in the top 1 cm is 38 m2 kg−1, decreasing monotonically to 14 m2 kg−1 at a depth of 50 cm. Along the traverse, the snow SSA profile is similar to that at DC in the first 600 km from DC. Closer to DDU, the SSA of the top 5 cm is 23 m2 kg−1, decreasing to 19 m2 kg−1 at 50 cm depth. This difference is attributed to wind, which causes a rapid decrease of surface snow SSA, but forms hard windpacks whose SSA decrease more slowly with time. Since light-absorbing impurities are not concentrated enough to affect albedo, the vertical profiles of SSA and density were used to calculate the spectral albedo of the snow for several realistic illumination conditions, using the DISORT radiative transfer model. A preliminary comparison with MODIS data is presented and our calculations and MODIS data show similar trends.

  11. Combining the effect of crops surface albedo variability on the radiative forcing together with crop GHG budgets calculated from in situ flux measurements in a life cycle assessment approach: methodology and results

    Science.gov (United States)

    Ceschia, E.; Ferlicoq, M.; Brut, A.; Tallec, T.

    2013-12-01

    The carbon and GHG budgets (GHGB) of the 2 crop sites with contrasted management located in South West France was estimated over a complete rotation by combining a classical LCA approach with on site CO2 flux measurements. At both sites, carbon inputs (organic fertilization, seeds), carbon exports (harvest) and net ecosystem production (NEP), measured with the eddy covariance technique, were estimated. The variability of the different terms and their relative contributions to the net ecosystem carbon budget (NECB) were analyzed for all site-years, and the effect of management on NECB was assessed. To account for GHG fluxes that were not directly measured on site, we estimated the emissions caused by field operations (EFO) for each site using emission factors from the literature. The EFO were added to the NECB to calculate the total GHGB for a range of cropping systems and management regimes. N2O emissions were calculated following the IPCC (2007) guidelines or and CH4 emissions were assumed to be negligible. Albedo was calculated continuously using the short wave incident and reflected radiation measurements in the field from CNR1 sensors. Rapid changes in surface albedo typical from those ecosystems and resulting from management and crop phenology were analysed. The annual radiative forcing for each plot was estimated by calculating the difference between a mean annual albedo for each crop and a reference bare soil albedo value calculated over 5 years for each plot. To finalize the radiative forcing calculation, the method developed by Muñoz et al (2010) using up and down atmospheric transmittance had to be corrected so it would only account for up-going atmospheric transmittance. Annual differences in radiative forcing between crops were then converted in g C equivalent m-2 in order to add this effect to the GHG budget of each crop within a rotation. This methodology could be applied to all ICOS/NEON cropland sites. We found that the differences in radiative

  12. The distribution and speciation of trace metals in surface sediments from the Pearl River Estuary and the Daya Bay, Southern China

    International Nuclear Information System (INIS)

    Yu Xiujuan; Yan Yan; Wang Wenxiong

    2010-01-01

    Surface sediments collected from the Pearl River Estuary (PRE) and the Daya Bay (DYB) were analyzed for total metal concentrations and chemical phase partitioning. The total concentrations of Cr, Cu, Ni, Pb, and Zn in the PRE were obviously higher than those in DYB. The maximum concentrations of trace metals in DYB occurred in the four sub-basins, especially in Dapeng Cove, while the concentrations of these metals in the western side of the PRE were higher than those in the east side. Such distribution pattern was primarily due to the different hydraulic conditions and inputs of anthropogenic trace metals. The chemical partitioning of metals analyzed by the BCR sequential extraction method showed that Cr, Ni, and Zn of both areas were present dominantly in the residual fraction, while Pb was found mostly in the non-residual fractions. The partitioning of Cu showed a significant difference between the two areas.

  13. HENRY'S LAW CALCULATOR

    Science.gov (United States)

    On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...

  14. The Influence of Laser Surface Remelting on the Microstructure of EN AC-48000 Cast Alloy

    Directory of Open Access Journals (Sweden)

    Piątkowski J.

    2016-12-01

    Full Text Available Paper present a thermal analysis of laser heating and remelting of EN AC-48000 (EN AC-AlSi12CuNiMg cast alloy used mainly for casting pistons of internal combustion engines. Laser optics were arranged such that the impingement spot size on the material was a circular with beam radius rb changes from 7 to 1500 μm. The laser surface remelting was performed under argon flow. The resulting temperature distribution, cooling rate distribution, temperature gradients and the depth of remelting are related to the laser power density and scanning velocity. The formation of microstructure during solidification after laser surface remelting of tested alloy was explained. Laser treatment of alloy tests were perform by changing the three parameters: the power of the laser beam, radius and crystallization rate. The laser surface remelting needs the selection such selection of the parameters, which leads to a significant disintegration of the structure. This method is able to increase surface hardness, for example in layered castings used for pistons in automotive engines.

  15. A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

    Science.gov (United States)

    Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

    2017-04-01

    A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

  16. Molecular orbital calculations for the formation of GaN layers on ultra-thin AlN/6H-SiC surface using alternating pulsative supply of gaseous trimethyl gallium (TMG) and NH sub 3

    CERN Document Server

    Seong, S Y

    2001-01-01

    The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH sub 3 gases have been examined by ASED-MO calculations. We postulate that the gallium clusters was formed with the evaporation of CH sub 4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl gallium (MMG). During the injection of NH sub 3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH sub 3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH sub 3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster...

  17. Buoyant plume calculations

    International Nuclear Information System (INIS)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures

  18. Buoyant plume calculations

    Energy Technology Data Exchange (ETDEWEB)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures.

  19. Reaction Dynamics of O((3)P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations.

    Science.gov (United States)

    Gimondi, Ilaria; Cavallotti, Carlo; Vanuzzo, Gianmarco; Balucani, Nadia; Casavecchia, Piergiorgio

    2016-07-14

    The mechanism of the O((3)P) + CH3CCH reaction was investigated using a combined experimental/theoretical approach. Experimentally the reaction dynamics was studied using crossed molecular beams (CMB) with mass-spectrometric detection and time-of-flight analysis at 9.2 kcal/mol collision energy. Theoretically master equation (ME) simulations were performed on a potential energy surface (PES) determined using high-level ab initio electronic structure calculations. In this paper (II) the theoretical results are described and compared with experiments, while in paper (I) are reported and discussed the results of the experimental study. The PES was investigated by determining structures and vibrational frequencies of wells and transition states at the CASPT2/aug-cc-pVTZ level using a minimal active space. Energies were then determined at the CASPT2 level increasing systematically the active space and at the CCSD(T) level extrapolating to the complete basis set limit. Two separate portions of the triplet PES were investigated, as O((3)P) can add either on the terminal or the central carbon of the unsaturated propyne bond. Minimum energy crossing points (MECPs) between the triplet and singlet PESs were searched at the CASPT2 level. The calculated spin-orbit coupling constants between the T1 and S0 electronic surfaces were ∼25 cm(-1) for both PESs. The portions of the singlet PES that can be accessed from the MECPs were investigated at the same level of theory. The system reactivity was predicted integrating stochastically the one-dimensional ME using Rice-Ramsperger-Kassel-Marcus theory to determine rate constants on the full T1/S0 PESs, accounting explicitly for intersystem crossing (ISC) using the Landau-Zener model. The computational results are compared both with the branching ratios (BRs) determined experimentally in the companion paper (I) and with those estimated in a recent kinetic study at 298 K. The ME results allow to interpret the main system reactivity: CH

  20. Final disposal room structural response calculations

    International Nuclear Information System (INIS)

    Stone, C.M.

    1997-08-01

    Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations

  1. 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,...

  2. WIPP conceptual design report. Addendum A. Design calculations for Waste Isolation Pilot Plant (WIPP)

    Energy Technology Data Exchange (ETDEWEB)

    1977-04-01

    The design calculations for the Waste Isolation Pilot Plant (WIPP) are presented. The following categories are discussed: general nuclear calculations; radwaste calculations; structural calculations; mechanical calculations; civil calculations; electrical calculations; TRU waste surface facility time and motion analysis; shaft sinking procedures; hoist time and motion studies; mining system analysis; mine ventilation calculations; mine structural analysis; and miscellaneous underground calculations.

  3. Heavy Metal Contamination in the Surface Sediments of Representative Limnetic Ecosystems in Eastern China

    Science.gov (United States)

    Tang, Wenzhong; Shan, Baoqing; Zhang, Hong; Zhang, Wenqiang; Zhao, Yu; Ding, Yuekui; Rong, Nan; Zhu, Xiaolei

    2014-11-01

    A comprehensive analysis of heavy metal pollution was conducted in the representative limnetic ecosystems of eastern China, which are subject to rapid economic development and population growth. The results demonstrated that the average contents with standard deviations of Cd, Cr, Cu, Ni, Pb and Zn in the surface sediments were 0.925 +/- 0.936, 142 +/- 46.8, 54.7 +/- 29.1, 60.5 +/- 21.6, 61.9 +/- 36.0 and 192 +/- 120 mg/kg dry wt., respectively, and that higher values were mainly observed in the southern portion of the study area, especially in the basins of Southeast Coastal Rivers (SCRB) and the Zhu River (ZRB). The six heavy metals in the surface sediments all had anthropogenic origins. In addition, the limnetic ecosystems, especially in the southern portion of the study area were found to be polluted by heavy metals, especially Cd. Overall, two hotspots of heavy metal pollution in the limnetic ecosystems of eastern China were found, one that consisted of the heavy pollution regions, SCRB and ZRB, and another composed of Cd pollution. These results indicate that heavy metal contamination, especially Cd, should be taken into account during development of management strategies to protect the aquatic environment in the limnetic ecosystems of eastern China, especially in the two aforementioned basins.

  4. Heavy metal pollution status in surface sediments of the coastal Bohai Bay.

    Science.gov (United States)

    Gao, Xuelu; Chen, Chen-Tung Arthur

    2012-04-15

    Bohai Bay, the second largest bay of Bohai Sea, largely due to the huge amount of pollutants discharged into it annually and its geohydrologic condition, is considered to be one of the most polluted marine areas in China. To slow down, halt and finally reverse the environmental deterioration of Bohai Sea, some researchers have proposed to connect it with Jiaozhou Bay in the western coast of Southern Yellow Sea by digging an interbasin canal through Shandong Peninsula. In order to assess the heavy metal pollution and provide background information for such a large geoengineering scheme, surface sediments from 42 stations covering both riverine and marine regions of the northwestern coast of Bohai Bay were analyzed for heavy metal content and fractionation (Cd, Cr, Cu, Ni, Pb and Zn). Three empirically derived sediment quality guidelines were used to assess the pollution extent of these metals. The studied metals had low mobility except for Cd at all stations and Zn at some riverine stations. Although a high mobility of Cd was observed, it could hardly cause a bad effect on the environment owing to its low total concentrations. Anthropogenic influence on the accumulation of studied heavy metals in sediments of Bohai Bay was obvious, but their contents were relatively lower to date comparing with some other marine coastal areas that receive important anthropogenic inputs. Taking as a whole, surface sediments of northwestern Bohai Bay had a 21% probability of toxicity based on the mean effects range-median quotient. Copyright © 2012. Published by Elsevier Ltd.

  5. Electrocatalytic conversion of carbon dioxide to methane and methanol on transition metal surfaces.

    Science.gov (United States)

    Kuhl, Kendra P; Hatsukade, Toru; Cave, Etosha R; Abram, David N; Kibsgaard, Jakob; Jaramillo, Thomas F

    2014-10-08

    Fuels and industrial chemicals that are conventionally derived from fossil resources could potentially be produced in a renewable, sustainable manner by an electrochemical process that operates at room temperature and atmospheric pressure, using only water, CO2, and electricity as inputs. To enable this technology, improved catalysts must be developed. Herein, we report trends in the electrocatalytic conversion of CO2 on a broad group of seven transition metal surfaces: Au, Ag, Zn, Cu, Ni, Pt, and Fe. Contrary to conventional knowledge in the field, all metals studied are capable of producing methane or methanol. We quantify reaction rates for these two products and describe catalyst activity and selectivity in the framework of CO binding energies for the different metals. While selectivity toward methane or methanol is low for most of these metals, the fact that they are all capable of producing these products, even at a low rate, is important new knowledge. This study reveals a richer surface chemistry for transition metals than previously known and provides new insights to guide the development of improved CO2 conversion catalysts.

  6. Influence of electroless coatings of Cu, Ni-P and Co-P on MmNi3.25Al0.35Mn0.25Co0.66 alloy used as anodes in Ni-MH batteries

    International Nuclear Information System (INIS)

    Raju, M.; Ananth, M.V.; Vijayaraghavan, L.

    2009-01-01

    Electroless coatings of Ni-P, Co-P and Cu were applied on the surface of non-stoichiometric MmNi 3.25 Al 0.35 Mn 0.25 Co 0.66 (Mm: misch metal) metal hydride alloy. Elemental analysis was made with Energy Dispersive X-ray Analysis (EDAX). The structural analysis of bare and coated alloys was done by X-ray diffraction (XRD) whereas surface morphology was examined with scanning electron microscope (SEM) and transmission electron microscope (TEM). The electrode characteristics inclusive of electrochemical capacity and cycle life were studied at C/5 rate. Superior performance is obtained with copper coated alloy. Microstructure observations indicate that the observed excellent performance could be attributed to uniform and efficient surface coverage with copper. Also, lanthanum surface enrichment in samples during Cu coating leads to improvement in performance. It is inferred from electro analytical investigations that copper coatings act as microcurrent collectors with alterations in hydrogen transport mechanism and facilitate charge transfer reaction on the alloy surface without altering battery properties. Moreover, supportive first time TEM evidence of existence of such copper nano current collectors (about 8 nm in diameter and length about 20 nm) is reported.

  7. Validity of the formalism of calculation in surface TG-43 brachytherapy high dose rate; Validez del formalismo de calculo del TG-43 en braquiterapia superficial con alta tase de dosis

    Energy Technology Data Exchange (ETDEWEB)

    Granero, D.; Perez-Calatayud, J.; Vijande, J.; Ballester, F.; Rivard, M. J.

    2013-07-01

    The purpose of this work is to evaluate the clinical implications and limitations in implant surface with a source of HDR very close or in contact with the surface of the skin, also studied the effect of bolus on the implant. The two available radionuclides have been studied commercially in HDR, Ir-192 and Co-60 units. (Author)

  8. 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)

  9. 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.)

  10. Evaluation of metal contaminants of surface water sources in an ...

    African Journals Online (AJOL)

    The concentrations of Pb, Zn, Mn, Co, Cu, Ni and Cr were quantitatively determined in water samples collected from Enyigba Pb-Zn mine and a nearby Uruva pond using atomic absorption spectrophotometer. The results showed varying concentrations of these metals in the samples. The mean values of the metals (mg/L) in ...

  11. 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.

  12. 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

  13. 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

  14. 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).

  15. Waste Package Lifting Calculation

    International Nuclear Information System (INIS)

    H. Marr

    2000-01-01

    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

  16. 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...

  17. 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,...

  18. Al/C/MnO2 sandwich nanowalls with highly porous surface for electrochemical energy storage

    Science.gov (United States)

    He, Shuijian; Zhang, Ruizhong; Zhang, Chunmei; Liu, Minmin; Gao, Xiaohui; Ju, Jian; Li, Lei; Chen, Wei

    2015-12-01

    Hierarchical materials supported on metal substrates present promising applications in flexible energy storage and conversion devices. Compared to Au, Ag, Cu, Ni, Ti, W and their alloys, Al, the most abundant metal in the crust has been less used in supercapacitors due to its high activity which makes it unstable in acid and base electrolytes. In this paper, we explore a novel Al/C/MnO2 sandwich structured material for the first time for supercapacitor. Owing to the highly porous and open surface structure and the highly conductive Al/C double core current collector on nanoscale, the Al/C/MnO2 sandwich nanowall arrays supported on Al foil show excellent capacitance performance with a maximum area specific capacitance of 1008.3 mF cm-2 and a high energy density of 35.2 μWh cm-2 at 2 mA cm-2. Moreover, a supercapacitor device with 4 supercapacitors connected in series can power a LED lamp. The present study demonstrates a novel electrode architecture based on Al foil with remarkably high area specific capacitance and stability for promising supercapacitor applications. Our strategy provides a new approach to the fabrication of hierarchical electrode materials from Al metal (could also be extend to other metal substrates) for supercapacitors and other energy storage and conversion devices.

  19. Significant improvement in the electrical characteristics of Schottky barrier diodes on molecularly modified Gallium Nitride surfaces

    Science.gov (United States)

    Garg, Manjari; Naik, Tejas R.; Pathak, C. S.; Nagarajan, S.; Rao, V. Ramgopal; Singh, R.

    2018-04-01

    III-Nitride semiconductors face the issue of localized surface states, which causes fermi level pinning and large leakage current at the metal semiconductor interface, thereby degrading the device performance. In this work, we have demonstrated the use of a Self-Assembled Monolayer (SAM) of organic molecules to improve the electrical characteristics of Schottky barrier diodes (SBDs) on n-type Gallium Nitride (n-GaN) epitaxial films. The electrical characteristics of diodes were improved by adsorption of SAM of hydroxyl-phenyl metallated porphyrin organic molecules (Zn-TPPOH) onto the surface of n-GaN. SAM-semiconductor bonding via native oxide on the n-GaN surface was confirmed using X-ray photoelectron spectroscopy measurements. Surface morphology and surface electronic properties were characterized using atomic force microscopy and Kelvin probe force microscopy. Current-voltage characteristics of different metal (Cu, Ni) SBDs on bare n-GaN were compared with those of Cu/Zn-TPPOH/n-GaN and Ni/Zn-TPPOH/n-GaN SBDs. It was found that due to the molecular monolayer, the surface potential of n-GaN was decreased by ˜350 mV. This caused an increase in the Schottky barrier height of Cu and Ni SBDs from 1.13 eV to 1.38 eV and 1.07 eV to 1.22 eV, respectively. In addition to this, the reverse bias leakage current was reduced by 3-4 orders of magnitude for both Cu and Ni SBDs. Such a significant improvement in the electrical performance of the diodes can be very useful for better device functioning.

  20. [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.

  1. PWR core design calculations

    International Nuclear Information System (INIS)

    Trkov, A.; Ravnik, M.; Zeleznik, N.

    1992-01-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl

  2. 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...... into consideration that people often engage in interaction on the basis of familiarity rather than calculation. Finally, the institutionally multi-layered character of social interaction means that trust and calculativeness cannot a priori be separated into non-market and market relations. Rather, it is reasonable...

  3. Antibiotics and heavy metals resistance and other biological characters in enterococci isolated from surface water of Monte Cotugno Lake (Italy).

    Science.gov (United States)

    De Niederhäusern, Simona; Bondi, Moreno; Anacarso, Immacolata; Iseppi, Ramona; Sabia, Carla; Bitonte, Fabiano; Messi, Patrizia

    2013-01-01

    Considering the limited knowledge about the biological characters in enterococci isolated from surface waters, we investigated antibiotic and heavy-metal resistance, bacteriocin production, and some important virulence traits of 165 enterococci collected in water samples from Monte Cotugno Lake, the largest artificial basin built with earth in Europe. The species distribution of isolates was as follows: Enterococcus faecium (80%), Enterococcus faecalis (12.7%), Enterococcus casseliflavus (3%), Enterococcus mundtii (1.8%), Enterococcus hirae (1.8%), Enterococcus durans (0.6%). All enterococci showed heavy metal resistance toward Cu, Ni, Pb and Zn, were susceptible to Ag and Hg, and at the same time exhibited in large percentage (83.7%) resistance to one or more of the antibiotics tested. Relatively to virulence factor genes, 50.9% enterococci were positive for gelatinase (gelE), 10.9% for aggregation substance (agg), 12.7% and 66.6% for the cell wall adhesins (efaAfs and efaAfm), respectively. No amplicons were detected after PCR for cytolysin production (cylA, cylB and cylM) and enterococcal surface protein (esp) genes. Bacteriocin production was found in most of the isolates. Given that the waters of the Monte Cotugno Lake are used for different purposes, among which farming and recreational activities, they can contribute to spread enterococci endowed with virulence factors, and antibiotics and heavy metals resistance to humans.

  4. Cu–Ni core–shell nanoparticles: structure, stability, electronic, and magnetic properties: a spin-polarized density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiang, E-mail: wangqiang@njtech.edu.cn; Wang, Xinyan; Liu, Jianlan; Yang, Yanhui [Nanjing Tech University, School of Chemistry and Molecular Engineering, Institute of Advanced Synthesis (IAS) (China)

    2017-02-15

    Bimetallic core–shell nanoparticles (CSNPs) have attracted great interest not only because of their superior stability, selectivity, and catalytic activity but also due to their tunable properties achieved by changing the morphology, sequence, and sizes of both core and shell. In this study, the structure, stability, charge transfer, electronic, and magnetic properties of 13-atom and 55-atom Cu and Cu–Ni CSNPs were investigated using the density functional theory (DFT) calculations. The results show that Ni@Cu CSNPs with a Cu surface shell are more energetically favorable than Cu@Ni CSNPs with a Ni surface shell. Interestingly, three-shell Ni@Cu{sub 12}@Ni{sub 42} is more stable than two-shell Cu{sub 13}@Ni{sub 42}, while two-shell Ni{sub 13}@Cu{sub 42} is more stable than three-shell Cu@Ni{sub 12}@Cu{sub 42}. Analysis of Bader charge illustrates that the charge transfer increases from Cu core to Ni shell in Cu@Ni NPs, while it decreases from Ni core to Cu shell in Ni@Cu NPs. Furthermore, the charge transfer results that d-band states have larger shift toward the Fermi level for the Ni@Cu CSNPs with Cu surface shell, while the Cu@Ni CSNPs with Ni surface shell have similar d-band state curves and d-band centers with the monometallic Ni NPs. In addition, the Cu–Ni CSNPs possess higher magnetic moment when the Ni atoms aggregated at core region of CSNPs, while having lower magnetic moment when the Ni atoms segregate on surface region. The change of the Cu atom location in CSNPs has a weak effect on the total magnetic moment. Our findings provide useful insights for the design of bimetallic core–shell catalysts.

  5. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  6. HEAVY METALS IN SURFACE MUD SEDIMENT IN EKATERINBURG (RUSSIA

    Directory of Open Access Journals (Sweden)

    A. A. Seleznev

    2018-03-01

    Full Text Available Problem Statement. Now the most part of the world’s population lives in cities, thus, it is relevant the search for universal, low-cost and express methods for environmental geochemical investigations of an urban environment. The objective of the study is the assessment of content and properties of surface mud sediment at the urban territory (on the example of Ekaterinburg, Russia. Methods of the study. The 30 samples of surface mud sediment, soils and ground were collected in the residential area of the city. Particle size composition, measurements of heavy metals content, correlation analysis was conducted for the samples. Results. Surface mud sediment at the residential territories can be classified as surface facie of the recent anthropogenic sediment. Samples of the environmental compartments were collected at the territories of six blocks of houses of various years of construction, located in various parts of the city and at the various geological units. Five samples were collected in each block: 3 samples within the block and 2 samples – outside. The content of Pb, Zn, Cu, Ni, Co, and Mn was measured in particle size fractions of the samples. Particle size composition of the surface mud sediment in Ekaterinburg is similar to the particle size composition of the grounds formed on the sediments of Holocene age in Urals region. The positive statistically significant correlation was found between the couples of metals: Zn and Pb, Zn and Cu, Co and Ni. The distribution of concentrations of Pb, Zn and Cu over particle size fractions of surface mud sediment is heterogeneous. Pollution of the ground and soil in urban areas is due to the transition of heavy metals with particles of dust and fine sand. Typical geochemical association of metals for particle size fraction of surface mud sediment 0.002–0.01 mm – Mn-Zn-Ni-Cu-Pb-Co, that is similar to the association for sediments of surface puddles in local zones of relief, soils and bottom

  7. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  8. Surface layer determination for the Si spheres of the Avogadro project

    Science.gov (United States)

    Busch, I.; Azuma, Y.; Bettin, H.; Cibik, L.; Fuchs, P.; Fujii, K.; Krumrey, M.; Kuetgens, U.; Kuramoto, N.; Mizushima, S.

    2011-04-01

    For the accurate determination of the Avogadro constant, two 28Si spheres were produced, whose macroscopic density, in addition to other values, must be determined. To make a contribution to the new definition of the kilogram, a relative standard uncertainty of less than 2 × 10-8 has to be achieved. Each silicon surface is covered by a surface layer (SL). Consequently, correction parameters for the SL are determined to be applied to the mass and volume determination of the enriched spheres. With the use of a large set of surface analysing techniques, the structure of the SL is investigated. An unexpected metallic contamination existing on the sphere surface enlarges the uncertainty contribution of the correction parameters above the originally targeted value of 1 × 10-8. In the framework of this investigation this new obstacle is resolved in two ways. A new combination of analytical methods is applied to measure the SL mass mSL and the thickness dSL, including this new contamination, with an uncertainty of u(mSL) = 14.5 µg and 14.4 µg, respectively, and u(dSL) = 0.33 nm and 0.32 nm for the 28Si spheres AVO28-S5 and AVO28-S8, respectively. In the second part of the work, the chemical composition of these metallic contaminations is found to be Cu, Ni and Zn silicide compounds. For the removal of this contamination, a special procedure is developed, tested and applied to the spheres to produce the originally expected surface structure on the spheres. After the application of this new procedure the use of x-ray reflectometry directly at the spheres will be possible. It is expected to reduce the uncertainty contribution due to the SL down to 1 × 10-8.

  9. Small portable speed calculator

    Science.gov (United States)

    Burch, J. L.; Billions, J. C.

    1973-01-01

    Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.

  10. 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...

  11. 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...

  12. 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).

  13. Stormwater Calculator (SWC) webinar

    Science.gov (United States)

    Jason Berner presents EPA’s National Stormwater Calculator developed to help support local, state and national stormwater management objectives and regulatory efforts to reduce runoff using green infrastructure practices as low impact development controls.

  14. 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,

  15. Fast focus field calculations

    OpenAIRE

    Leutenegger, M.; Rao, R.; Leitgeb, R. A.; Lasser, T.

    2006-01-01

    We present a fast calculation of the electromagnetic field near the focus of an objective with a high numerical aperture (NA). Instead of direct integration, the vectorial Debye diffraction integral is evaluated with the fast Fourier transform for calculating the electromagnetic field in the entire focal region. We generalize this concept with the chirp z transform for obtaining a flexible sampling grid and an additional gain in computation speed. Under ...

  16. Quantum Chemical Calculations

    Science.gov (United States)

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

    1997-01-01

    The current methods of quantum chemical calculations will be reviewed. The accent will be on the accuracy that can be achieved with these methods. The basis set requirements and computer resources for the various methods will be discussed. The utility of the methods will be illustrated with some examples, which include the calculation of accurate bond energies for SiF$_n$ and SiF$_n^+$ and the modeling of chemical data storage.

  17. ON-LINE CALCULATOR: FORWARD CALCULATION JOHNSON ETTINGER MODEL

    Science.gov (United States)

    On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...

  18. Uncertainty calculations made easier

    International Nuclear Information System (INIS)

    Hogenbirk, A.

    1994-07-01

    The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)

  19. Methods of bone marrow dose calculation

    International Nuclear Information System (INIS)

    Taboaco, R.C.

    1982-02-01

    Several methods of bone marrow dose calculation for photon irradiation were analised. After a critical analysis, the author proposes the adoption, by the Instituto de Radioprotecao e Dosimetria/CNEN, of Rosenstein's method for dose calculations in Radiodiagnostic examinations and Kramer's method in case of occupational irradiation. It was verified by Eckerman and Simpson that for monoenergetic gamma emitters uniformly distributed within the bone mineral of the skeleton the dose in the bone surface can be several times higher than dose in skeleton. In this way, is also proposed the Calculation of tissue-air ratios for bone surfaces in some irradiation geometries and photon energies to be included in the Rosenstein's method for organ dose calculation in Radiodiagnostic examinations. (Author) [pt

  20. 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.

  1. 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.

  2. 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...

  3. Daylight calculations in practice

    DEFF Research Database (Denmark)

    Iversen, Anne; Roy, Nicolas; Hvass, Mette

    programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were...

  4. Lattice cell burnup calculation

    International Nuclear Information System (INIS)

    Pop-Jordanov, J.

    1977-01-01

    Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics

  5. Calculational examination of the Baneberry event

    International Nuclear Information System (INIS)

    Terhune, R.W.; Glenn, H.D.; Burton, D.E.; McKague, H.L.; Rambo, J.T.

    1977-01-01

    On December 18, 1970, Baneberry, a 10-kt nuclear device, was detonated at a depth of 278 m in hole U8d at the Nevada Test Site. A shock-induced fissure near ground zero opened and vented radioactive gases and debris into the atmosphere. This report presents the calculational results describing the sequence of dynamic phenomena that produced the vent. The calculations predict the long positive velocity pulse and the surface motion that were observed experimentally. The surface fissure through which the material vented is the same radial distance from ground zero as the maximum horizontal displacement is calculated to be. The calculations predict a final cavity radius that is very close to the measured Baneberry cavity radius. Finally, the calculations indicate that an open fracture path runs from the cavity to the Baneberry Fault, up the fault to the spall region, and then vertically to the surface. This was the vent path predicted by calculations and is consistent with the vent path found from the radioactivity in postshot drill holes. Because of our extensions in computational capabilities, we believe this report advances the state of the art for numerical simulation of the containment problems associated with underground nuclear tests

  6. Geochemical speciation, bioavailability and source identification of selected metals in surface sediments of the Southern Caspian Sea.

    Science.gov (United States)

    Bastami, Kazem Darvish; Neyestani, Mahmoud Reza; Esmaeilzadeh, Marjan; Haghparast, Sarah; Alavi, Camelia; Fathi, Sanaz; Nourbakhsh, Shahram; Shirzadi, Emam Ali; Parhizgar, Reyhane

    2017-01-30

    Geochemical speciation of As, Cd, Co, Cr, Cu, Ni, Pb, V and Zn were determined in the surface sediments of the southern Caspian Sea. A five-step sequential extraction technique was used to determine the chemical forms of metals. Mean concentrations (ppm) of heavy metals were (mean±S.D.) As: 9.94±1.71, Cd: 0.87±0.23, Co: 14.85±2.80, Cr: 72.29±19.48, Cu: 18.91±4.48, Ni: 32.87±5.25, Pb: 12.48±3.22, V: 86.07±20.71 and Zn: 66.85±10.11. Among the metals, Cu, As, Pb and Zn exhibited relatively higher mobility, while Cd, Co, Cr, Ni and V were found mainly in the residual fractions. Cu and As showed the highest percentages in the exchangeable phase while Co and Cr had the lowest percentages in the phase. The Risk Assessment Code (RAC) values indicated that As, Cu and V had medium risk at some sampling sites. According to pollution load index (PLI), sediments from some sampling sites were polluted. Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. Heavy metal pollution characteristics of surface sediments in different aquatic ecosystems in eastern China: a comprehensive understanding.

    Directory of Open Access Journals (Sweden)

    Wenzhong Tang

    Full Text Available Aquatic ecosystems in eastern China are suffering threats from heavy metal pollution because of rapid economic development and urbanization. Heavy metals in surface sediments were determined in five different aquatic ecosystems (river, reservoir, estuary, lake, and wetland ecosystems. The average Cd, Cr, Cu, Ni, Pb, and Zn concentrations were 0.716, 118, 37.3, 32.7, 56.6, and 204 mg/kg, respectively, and the higher concentrations were mainly found in sediment samples from river ecosystems. Cd was the most anthropogenically enriched pollutant, followed by Zn and Pb, indicated by enrichment factors >1.5. According to consensus-based sediment quality guidelines, potential ecological risk indices, and risk assessment codes, all five types of aquatic ecosystems were found to be polluted with heavy metals, and the most polluted ecosystems were mainly rivers. Cd was the most serious pollutant in all five aquatic ecosystems, and it was mainly found in the exchangeable fraction (about 30% of the total Cd concentration, on average. The results indicate that heavy metal contamination, especially of Cd, in aquatic ecosystems in eastern China should be taken into account in the development of management strategies for protecting the aquatic environment.

  8. Heavy metals concentrations of surface dust from e-waste recycling and its human health implications in southeast China.

    Science.gov (United States)

    Leung, Anna O W; Duzgoren-Aydin, Nurdan S; Cheung, K C; Wong, Ming H

    2008-04-01

    The recycling of printed circuit boards in Guiyu, China, a village intensely involved in e-waste processing, may present a significant environmental and human health risk. To evaluate the extent of heavy metals (Cd, Co, Cr, Cu, Ni, Pb, Zn) contamination from printed circuit board recycling, surface dust samples were collected from recycling workshops, adjacent roads, a schoolyard, and an outdoor food market. ICP-OES analyses revealed elevated mean concentrations in workshop dust (Pb 110,000, Cu 8360, Zn 4420, and Ni 1500 mg/kg) and in dust of adjacent roads (Pb 22,600, Cu 6170, Zn 2370, and Ni 304 mg/kg). Lead and Cu in road dust were 330 and 106, and 371 and 155 times higher, respectively, than non e-waste sites located 8 and 30 km away. Levels at the schoolyard and food market showed that public places were adversely impacted. Risk assessment predicted that Pb and Cu originating from circuit board recycling have the potential to pose serious health risks to workers and local residents of Guiyu, especially children, and warrants an urgent investigation into heavy metal related health impacts. The potential environmental and human health consequences due to uncontrolled e-waste recycling in Guiyu serves as a case study for other countries involved in similar crude recycling activities.

  9. Calculating magnetohydrodynamic flow spectra

    NARCIS (Netherlands)

    Nijboer, R. J.; van der Holst, B.; Poedts, S.; Goedbloed, J. P.

    1997-01-01

    We describe a numerical method for calculating the magnetohydrodynamic (MHD) spectrum of one-dimensional equilibria with Bow. Due to a general formulation, the spectrum for two different equilibrium geometries, viz. a plane slab and a cylinder, can be investigated. The linearised equations are

  10. Languages for structural calculations

    International Nuclear Information System (INIS)

    Thomas, J.B.; Chambon, M.R.

    1988-01-01

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr

  11. Monte Carlo alpha calculation

    Energy Technology Data Exchange (ETDEWEB)

    Brockway, D.; Soran, P.; Whalen, P.

    1985-01-01

    A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

  12. Cooling tower calculations

    International Nuclear Information System (INIS)

    Simonkova, J.

    1988-01-01

    The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

  13. Description of adenine and cytosine on Au(111) nano surface using different DFT functionals (PW91PW91, wB97XD, M06-2X, M06-L and CAM-B3LYP) in the framework of ONIOM scheme: Non-periodic calculations

    Science.gov (United States)

    Farrokhpour, Hossein; Jouypazadeh, Hamidreza

    2017-05-01

    In this work, the adsorption of the adenine (AD) and cytosine (CY) on the Au(111) nano surface (AD@Au and CY@Au) have been examined in the framework of combined quantum mechanics/molecular mechanics (QM/MM) methodology using two-layer ONIOM method and different density functional theory (DFT) functionals in the absence of periodic boundary conditions (PBC). It was found by selecting an appropriate size for the Au surface, the results obtained using QM/MM method were in good agreement with those obtained via the periodic DFT calculations with the same functional. The calculated adsorption energies (Ead) using M06-2X and M06-L functional were in good agreement with those, recently, obtained using periodic DFT calculations considering PBC and employing van der Waals (vdW) DFT functionals. The correlation diagram between the molecular orbitals of isolated deformed AD (AD-D) and CY (CY-D) and their molecular orbitals in AD@Au and CY@Au systems have also been investigated in this work.

  14. Fouling of Structured Surfaces during Pool Boiling of Aqueous Solutions

    International Nuclear Information System (INIS)

    Esawy, M.

    2011-01-01

    .e. the Cu-Ni finned tubes showed a significant reduction in fouling resistance of up to 75% compared with the Cu finned tubes at high heat fluxes. the best antifouling behaviour was obtained for the re-entrant cavity Turbo-B tube type. It showed a reduction of 83% and 27% in fouling resistance compared with the 19 fpi finned tube and the 40 fpi finned tubes, respectively. As for deposit structure, it was only a frail and thin layer which occurred solely on the outside surface of the Turbo-B tube and there was no deposition inside the cavities. In the theoretical study, two phenomenological models have been developed for clean heat deposition on structured tubes.

  15. LANSCE target calculations

    International Nuclear Information System (INIS)

    Grisham, D.L.; Brown, R.D.

    1989-01-01

    The LANSCE target operates at a beam current of 30 microamps. We present here the results of the finite-element calculations for the temperatures and stresses in the present target operated at 100 microamps. The calculations were run using the ABAQUS finite-element code. All finite-element codes require as input both the boundary conditions for the material being heated, and such material properties as the thermal conductivity, specific heat, and the elastic modulus. For the LANSCE target, the boundary conditions involve knowing the power deposition from the beam, and the heat transfer coefficients between the tungsten-alloy cylinder and the cooling water. We believe that these numbers are quite well established. 5 refs., 6 figs

  16. Osteoporosis Risk Calculators.

    Science.gov (United States)

    Edwards, Beatrice J

    Osteoporosis is a silent disease until fractures occur, patient recognition is the greatest clinical challenge. Although more than 20 million women in the US are estimated to have established osteoporosis the majority are not appropriately identified. Bone densitometry is the current gold standard for diagnosis of osteoporosis; but may not be feasible or cost-effective to recommend for all postmenopausal women. Therefore, questionnaires incorporating risk factors have been developed to aid the clinician in identifying women with osteoporosis. We will review Qfracture, CAnadian Risk for Osteoporosis Calculator (CAROC), the Simple Calculated Osteoporosis Risk Index (SCORE), the Osteoporosis Risk Assessment Index (ORAI), the Osteoporotic Self-assessment Tool (OST), ABONE, and the United States Preventive Services Task Force recommendations. Copyright © 2017 The International Society for Clinical Densitometry. Published by Elsevier Inc. All rights reserved.

  17. Calculating SPRT Interpolation Error

    Science.gov (United States)

    Filipe, E.; Gentil, S.; Lóio, I.; Bosma, R.; Peruzzi, A.

    2018-02-01

    Interpolation error is a major source of uncertainty in the calibration of standard platinum resistance thermometer (SPRT) in the subranges of the International Temperature Scale of 1990 (ITS-90). This interpolation error arises because the interpolation equations prescribed by the ITS-90 cannot perfectly accommodate all the SPRTs natural variations in the resistance-temperature behavior, and generates different forms of non-uniqueness. This paper investigates the type 3 non-uniqueness for fourteen SPRTs of five different manufacturers calibrated over the water-zinc subrange and demonstrates the use of the method of divided differences for calculating the interpolation error. The calculated maximum standard deviation of 0.25 mK (near 100°C) is similar to that observed in previous studies.

  18. Analytical Calculations for CAMEA

    OpenAIRE

    Markó, Márton

    2014-01-01

    CAMEA is a novel instrument concept, thus the performance has not been explored. Furthermore it is a complex instrument using many analyser arrays in a wide angular range. The performance of the instrument has been studied by use of three approaches: McStas simulations, analytical calculations, and prototyping. Due to the complexity of the instrument all of the previously mentioned methods can have faults misleading us during the instrument development. We use Monte Carlo and analytical model...

  19. 4-[(1-Benzyl-1H-1,2,3-triazol-4-ylmethoxy]benzene-1,2-dicarbonitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

    Directory of Open Access Journals (Sweden)

    Norzianah Shamsudin

    2016-04-01

    Full Text Available In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and methoxy–benzene-1,2-dicarbonitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13 and 64.59 (10°, respectively; the dihedral angle between the outer rings is 14.88 (9°. This conformation is nearly 7 kcal mol−1 higher in energy than the energy-minimized structure which has a syn disposition of the outer rings, enabling intramolecular π–π interactions. In the crystal, methylene-C—H...N(triazolyl and carbonitrile-N...π(benzene interactions lead to supramolecular chains along the a axis. Supramolecular layers in the ab plane arise as the chains are connected by benzene-C—H...N(carbonitrile interactions; layers stack with no directional interactions between them. The specified intermolecular contacts along with other, weaker contributions to the supramolecular stabilization are analysed in a Hirshfeld surface analysis.

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

    Indian Academy of Sciences (India)

    Administrator

    Rietveld H M 1969 J. Appl. Cryst. 2 65. Rodriguez-Carvajal J 2008 Fullprof, version 4.4, LLB, CEA-. CNRS, France. Roisnel T and Rodriguez-Carvajal J 2001 Mater. Sci. Forum. 378–381 118. Sarkisov S Y and Picozzi S 2007 J. Phys. Condens. Matter 19. 016210. Thompson P, Cox D E and Hastings J B 1987 J. Appl. Cryst.

  1. 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.

  2. Superconductivity and spin fluctuations in M-Zr metallic glasses (M = Cu, Ni, Co, and Fe)

    International Nuclear Information System (INIS)

    Altounian, Z.; Strom-Olsen, J.O.

    1983-01-01

    The superconducting transition temperature, upper critical field, and magnetic susceptibility have been measured in four binary metallic glass systems: Cu-Zr, Ni-Zr, Co-Zr, and Fe-Zr. For each alloy system, a full and continuous range of Zr-rich compositions accessible by melt spinning has been examined. For Cu-Zr, the range is 0.75>x>0.30; for Ni-Zr, 0.80>x>0.30; for Co-Zr, 0.80>x>0.48, and for Fe-Zr, 0.80>x>0.55 (x being the concentration of Zr in at. %). The results show clearly the influence of spin fluctuations in reducing the superconducting transition temperature. The data have been successfully analyzed using a modified form of the McMillan equation together with expressions for the Stoner enhanced magnetic susceptibility and the Ginsburg-Landau-Abrikosov-Gor'kov expression for the upper critical field

  3. 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...

  4. 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 ...

  5. Fabrication of Ti-Cu-Ni-Al amorphous alloys by mechanical alloying and mechanical milling

    International Nuclear Information System (INIS)

    Kishimura, Hiroaki; Matsumoto, Hitoshi

    2011-01-01

    Research highlights: → Ti-based amorphous alloys are produced by the mechanical alloying and by the mechanical milling. → The amorphization by the mechanical alloying is slower than that by the mechanical milling. → Activation energy and temperature of crystallization of both alloys are different. - Abstract: Ti-based amorphous alloy powders were synthesized by the mechanical alloying (MA) of pure elements and the mechanical milling (MM) of intermetallic compounds. The amorphous alloy powders were examined by X-ray diffraction (XRD), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM). Scanning electron micrographs revealed that the vein morphology of these alloy powders shows deformation during the milling. The energy-dispersive X-ray spectral maps confirm that each constituent is uniformly dispersed, including Fe and Cr. The XRD and DSC results showed that the milling time required for amorphization for the MA of pure elements was longer than that of the MM for intermetallic compounds. The activation energy and crystallization temperature of the MA powder are different from those of the MM powder.

  6. 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 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...

  7. Nanostructure analysis of friction welded Pd-Ni-P/Pd-Cu-Ni-P metallic glass interface

    International Nuclear Information System (INIS)

    Ohkubo, T.; Shoji, S.; Kawamura, Y.; Hono, K.

    2005-01-01

    Friction welded Pd 40 Ni 40 P 20 /Pd 40 Cu 30 Ni 10 P 20 metallic glass interface has been characterized by energy filtering transmission electron microscopy. The interface is fully amorphous with a gradual compositional change of Cu and Ni in the range of 30 nm. By annealing above T g , the interdiffusion of Cu and Ni progressed in the supercooled liquid region, and the crystallization occurred from the Pd 40 Ni 40 P 20 glass

  8. Electronic, magnetic and transport properties of quaternary (Cu,Ni)MnSb alloys

    Czech Academy of Sciences Publication Activity Database

    Kudrnovský, Josef; Drchal, Václav; Máca, František; Turek, Ilja

    2008-01-01

    Roč. 88, 18-20 (2008), s. 2739-2746 ISSN 1478-6435 R&D Projects: GA ČR GA202/07/0456; GA MŠk OC 150; GA AV ČR IAA100100616 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z20410507 Keywords : density functional theory * exchange interaction * effective Heisenberg model * magnetic disorder * Curie temperature * quaternary Heusler alloys Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.384, year: 2008

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

    African Journals Online (AJOL)

    GREGORY

    2010-09-13

    Sep 13, 2010 ... of two important consumed fishes (Indo-Pacific king mackerel and Tigertooth croaker) in Bushehr. Province in the Southwestern of Iran. ... Some HMs such as iron, copper, zinc and manganese are essential for ... Two fish species namely: Indo-Pacific king mackerel (I-p king mackerel) and Tigertooth croaker ...

  10. 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

  11. Residual resistivity and its anisotropy in random CoNi and CuNi ferromagnetic alloys

    Czech Academy of Sciences Publication Activity Database

    Turek, Ilja; Záležák, Tomáš

    2010-01-01

    Roč. 200, č. 5 (2010), 052029/1-052029/4 ISSN 1742-6588. [International Conference on Magnetism - ICM 2009. Karlsruhe, 26.07.2009-31.07.2009] Institutional research plan: CEZ:AV0Z20410507 Keywords : residual resistivity * anisotropic magnetoresistance * ferromagnets Subject RIV: BM - Solid Matter Physics ; Magnetism

  12. 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...

  13. The Effect of Aging on the Microstructure of Selective Laser Melted Cu-Ni-Si

    Science.gov (United States)

    Ventura, Anthony P.; Marvel, Christopher J.; Pawlikowski, Gregory; Bayes, Martin; Watanabe, Masashi; Vinci, Richard P.; Misiolek, Wojciech Z.

    2017-12-01

    Precipitation hardening copper alloy C70250 was selectively laser melted to successfully produce components around 98 pct dense with high mechanical strength and electrical conductivity. Aging heat treatments were carried out at 723 K (450 °C) directly on as-printed samples up to 128 hours. Mechanical testing found that peak yield strength of around 590 MPa could be attained with an electrical conductivity of 34.2 pct IACS after 8 hours of aging. Conductivity continues to increase with further aging while the peak strength appears to be less sensitive to aging time exhibiting a broad range of time where near-peak properties exist. After aging for 128 hours, there is a drop in yield strength to 546 MPa with an increase in conductivity to 43.2 pct IACS. Electron microscopy analysis revealed nanometer-scale silicon-rich oxide particles throughout the material that persist during aging. Deformation twinning is observed in the peak-age condition after tensile testing and several strengthening mechanisms appear to be active to varying degrees throughout aging which account for the broad range of aging time where nearly the peak mechanical properties exist.

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

    International Nuclear Information System (INIS)

    Babin-Fenske, Jennifer; Anand, Madhur

    2011-01-01

    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.

  15. Characteristics of slowly cooled Zr-Al-Cu-Ni bulk samples with different oxygen content

    International Nuclear Information System (INIS)

    Gebert, A.; Eckert, J.; Bauer, H.-D.; Schultz, L.

    1998-01-01

    Bulk samples of the glass-forming Zr 65 Al 7.5 Cu 17.5 Ni 10 and Zr 55 Al 10 Cu 30 Ni 5 alloys with 3 mm diameter were prepared by die casting into a copper mould. The oxygen content of the samples was varied between 0.26 at.% and 0.73 at.% by adjusting the oxygen partial pressure in the argon atmosphere upon casting. Characterization of the microstructure of as-cast samples and of specimens continuously heated to 873 K was carried out by X-ray diffraction (XRD), optical microscopy (OM) and transmission electron microscopy (TEM). Thermal stability was investigated by constant-rate differential scanning calorimetry (DSC). The phase formation and the thermal stability of the slowly cooled zirconium-based bulk samples are essentially influenced by the oxygen content of the material. Furthermore, the sensitivity to oxygen depends on the composition of the alloy. In bulk Zr 65 Al 7.5 Cu 17.5 Ni 10 samples only small oxygen traces induce nucleation and crystal growth during slow cooling whereas Zr 55 Al 10 Cu 30 Ni 5 samples are completely amorphous for all oxygen contents investigated. The processes of the oxygen-induced phase formation are discussed in detail also with respect to the results obtained for the heat treated samples. With increasing oxygen content the thermal stability deteriorates, as it is obvious from a diminution of the supercooled liquid region (ΔT x = T x - T g ) which is mainly due to a reduction of the crystallization temperature T x . Furthermore, the thermal behaviour of Zr 65 Al 7.5 Cu 17.5 Ni 10 and Zr 55 Al 10 Cu 30 Ni 5 reveals significant differences. (orig.)

  16. Corrosion studies on Cu-Ni alloys and ferritic steel in salt water for desalination service

    International Nuclear Information System (INIS)

    Shibad, P.R.; Balachandra, J.

    1975-01-01

    Corrosion studies on In 838 and In 848 alloys in 3% NaCl solution, synthetic sea water and in 3% NaCl at pH3 and pH10 indicate that the latter alloy is more corrosion resistant than the former at room (28 0 C), and boiling temperature (101 0 C) and at 125 0 C. Ferritic steel is unaffected in boiling synthetic sea water. In boiling 3% NaCl solution at pH3 and pH10, (the pH values adjusted at room temperature) increase in the rate of corrosion of ferritic steel compared to that at room temperature has been observed. A fair correlation between polarization characteristics and dissolution rates in these solutions is seen for all these materials. (author)

  17. Wear Calculation Approach for Sliding - Friction Pairs

    Science.gov (United States)

    Springis, G.; Rudzitis, J.; Lungevics, J.; Berzins, K.

    2017-05-01

    One of the most important things how to predict the service life of different products is always connected with the choice of adequate method. With the development of production technologies and measuring devices and with ever increasing precision one can get the appropriate data to be used in analytic calculations. Historically one can find several theoretical wear calculation methods but still there are no exact wear calculation model that could be applied to all cases of wear processes because of difficulties connected with a variety of parameters that are involved in wear process of two or several surfaces. Analysing the wear prediction theories that could be classified into definite groups one can state that each of them has shortcomings that might impact the results thus making unnecessary theoretical calculations. The offered wear calculation method is based on the theories of different branches of science. It includes the description of 3D surface micro-topography using standardized roughness parameters, explains the regularities of particle separation from the material in the wear process using fatigue theory and takes into account material’s physical and mechanical characteristics and definite conditions of product’s working time. The proposed wear calculation model could be of value for prediction of the exploitation time for sliding friction pairs thus allowing the best technologies to be chosen for many mechanical details.

  18. Calculation of the inventory

    International Nuclear Information System (INIS)

    Heilbron Filho, P.F.L.; Oliveira Brandao, R. de.

    1988-04-01

    The theory of Point Kernel applied to a source uniformelly distributed in a cylindrical geometry was utilized to estimated the Cs-137 content of each package of radioactive waste collected. The Taylor equation was employed to calculate the build-up factor and the Green function G was adjusted by means of a least square method. The theory also takes into account factors such as aditional shielding, heterogeneity and humidity of the medium as well as associated uncertanties of the parameters envolved. (author) [pt

  19. 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

  20. Electronics Environmental Benefits Calculator

    Science.gov (United States)

    The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase, use and disposal of electronics.The EEBC estimates the environmental and economic benefits of: Purchasing Electronic Product Environmental Assessment Tool (EPEAT)-registered products; Enabling power management features on computers and monitors above default percentages; Extending the life of equipment beyond baseline values; Reusing computers, monitors and cell phones; and Recycling computers, monitors, cell phones and loads of mixed electronic products.The EEBC may be downloaded as a Microsoft Excel spreadsheet.See https://www.federalelectronicschallenge.net/resources/bencalc.htm for more details.