WorldWideScience

Sample records for methods including atomic

  1. The Modified Embedded Atom Method

    Energy Technology Data Exchange (ETDEWEB)

    Baskes, M.I.

    1994-08-01

    Recent modifications have been made to generalize the Embedded Atom Method (EAM) to describe bonding in diverse materials. By including angular dependence of the electron density in an empirical way, the Modified Embedded Atom Method (MEAM) has been able to reproduce the basic energetic and structural properties of 45 elements. This method is ideal for examining interfacial behavior of dissimilar materials. This paper explains in detail the derivation of the method, shows how parameters of MEAM are determined directly from experiment or first principles calculations, and examine the quality of the reproduction of the database. Materials with fcc, bcc, hcp, and diamond cubic crystal structure are discussed. A few simple examples of the application of the MEAM to surfaces and interfaces are presented. Calculations of pullout of a SiC fiber in a diamond matrix as a function of applied stress show nonuniform deformation of the fiber.

  2. Positron scattering by atomic hydrogen including positronium formation

    International Nuclear Information System (INIS)

    Higgins, K.; Burke, P.G.

    1993-01-01

    Positron scattering by atomic hydrogen including positronium formation has been formulated using the R-matrix method and a general computer code written. Partial wave elastic and ground state positronium formation cross sections have been calculated for L ≤ 6 using a six-state approximation which includes the ground state and the 2s and 2p pseudostates of both hydrogen and positronium. The elastic scattering results obtained are in good agreement with those derived from a highly accurate calculation based upon the intermediate energy R-matrix approach. As in a previous coupled-channel static calculation, resonance effects are observed at intermediate energies in the S-wave positronium formation cross section. However, in the present results, the dominant resonance arises in the P-wave cross sections at an energy of 2.73 Ryd and with a width of 0.19 Ryd. (author)

  3. Catalyst support structure, catalyst including the structure, reactor including a catalyst, and methods of forming same

    Science.gov (United States)

    Van Norman, Staci A.; Aston, Victoria J.; Weimer, Alan W.

    2017-05-09

    Structures, catalysts, and reactors suitable for use for a variety of applications, including gas-to-liquid and coal-to-liquid processes and methods of forming the structures, catalysts, and reactors are disclosed. The catalyst material can be deposited onto an inner wall of a microtubular reactor and/or onto porous tungsten support structures using atomic layer deposition techniques.

  4. Laser method of free atom nuclei orientation

    International Nuclear Information System (INIS)

    Barabanov, A.L.

    1987-01-01

    Orientation process of free atom (atoms in beams) nuclei, scattering quanta of circularly polarized laser radiation is considered. A method for the evaluation of nuclei orientation parameters is developed. It is shown that in the process of pumping between the ground and first excited atomic states with electron shell spins J 1 and J 2 , so that J 2 = J 1 + 1, a complete orientation of nuclei can be attained

  5. Global atmospheric model for mercury including oxidation by bromine atoms

    Directory of Open Access Journals (Sweden)

    C. D. Holmes

    2010-12-01

    Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg0 to HgII and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg0 oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg0 oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O3 model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O3 models, we add an aqueous photochemical reduction of HgII in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O3 models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of HgII deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a−1. Summertime events of depleted Hg0 at Antarctic sites due to subsidence are much better simulated by

  6. A method optimization study for atomic absorption ...

    African Journals Online (AJOL)

    A sensitive, reliable and relative fast method has been developed for the determination of total zinc in insulin by atomic absorption spectrophotometer. This designed study was used to optimize the procedures for the existing methods. Spectrograms of both standard and sample solutions of zinc were recorded by measuring ...

  7. Method and apparatus for quantum information processing using entangled neutral-atom qubits

    Science.gov (United States)

    Jau, Yuan Yu; Biedermann, Grant; Deutsch, Ivan

    2018-04-03

    A method for preparing an entangled quantum state of an atomic ensemble is provided. The method includes loading each atom of the atomic ensemble into a respective optical trap; placing each atom of the atomic ensemble into a same first atomic quantum state by impingement of pump radiation; approaching the atoms of the atomic ensemble to within a dipole-dipole interaction length of each other; Rydberg-dressing the atomic ensemble; during the Rydberg-dressing operation, exciting the atomic ensemble with a Raman pulse tuned to stimulate a ground-state hyperfine transition from the first atomic quantum state to a second atomic quantum state; and separating the atoms of the atomic ensemble by more than a dipole-dipole interaction length.

  8. Representation-free description of light-pulse atom interferometry including non-inertial effects

    Energy Technology Data Exchange (ETDEWEB)

    Kleinert, Stephan, E-mail: stephan.kleinert@uni-ulm.de [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Kajari, Endre; Roura, Albert [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Schleich, Wolfgang P. [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Texas A& M University Institute for Advanced Study (TIAS), Institute for Quantum Science and Engineering (IQSE) and Department of Physics and Astronomy, Texas A& M University College Station, TX 77843-4242 (United States)

    2015-12-30

    Light-pulse atom interferometers rely on the wave nature of matter and its manipulation with coherent laser pulses. They are used for precise gravimetry and inertial sensing as well as for accurate measurements of fundamental constants. Reaching higher precision requires longer interferometer times which are naturally encountered in microgravity environments such as drop-tower facilities, sounding rockets and dedicated satellite missions aiming at fundamental quantum physics in space. In all those cases, it is necessary to consider arbitrary trajectories and varying orientations of the interferometer set-up in non-inertial frames of reference. Here we provide a versatile representation-free description of atom interferometry entirely based on operator algebra to address this general situation. We show how to analytically determine the phase shift as well as the visibility of interferometers with an arbitrary number of pulses including the effects of local gravitational accelerations, gravity gradients, the rotation of the lasers and non-inertial frames of reference. Our method conveniently unifies previous results and facilitates the investigation of novel interferometer geometries.

  9. Polarized atomic orbitals for linear scaling methods

    Science.gov (United States)

    Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

    2002-02-01

    We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

  10. Method for producing uranium atomic beam source

    International Nuclear Information System (INIS)

    Krikorian, O.H.

    1976-01-01

    A method is described for producing a beam of neutral uranium atoms by vaporizing uranium from a compound UM/sub x/ heated to produce U vapor from an M boat or from some other suitable refractory container such as a tungsten boat, where M is a metal whose vapor pressure is negligible compared with that of uranium at the vaporization temperature. The compound, for example, may be the uranium-rhenium compound, URe 2 . An evaporation rate in excess of about 10 times that of conventional uranium beam sources is produced

  11. Atomic hydrogen storage method and apparatus

    Science.gov (United States)

    Woollam, J. A. (Inventor)

    1980-01-01

    Atomic hydrogen, for use as a fuel or as an explosive, is stored in the presence of a strong magnetic field in exfoliated layered compounds such as molybdenum disulfide or an elemental layer material such as graphite. The compounds maintained at liquid helium temperatures and the atomic hydrogen is collected on the surfaces of the layered compound which are exposed during delamination (exfoliation). The strong magnetic field and the low temperature combine to prevent the atoms of hydrogen from recombining to form molecules.

  12. Complex operator method of the hydrogen atom

    International Nuclear Information System (INIS)

    Jiang, X.

    1989-01-01

    Frequently the hydrogen atom eigenvalue problem is analytically solved by solving a radial wave equation for a particle in a Coulomb field. In this article, complex coordinates are introduced, and an expression for the energy levels of the hydrogen atom is obtained by means of the algebraic solution of operators. The form of this solution is in accord with that of the analytical solution

  13. A method optimization study for atomic absorption ...

    African Journals Online (AJOL)

    Sadia Ata

    2014-04-24

    Apr 24, 2014 ... Manufacturer brand Win 2.1 software was used for data inte- gration and processing. ... reagents and analyst) is suitable for the intended application. The % relative standard deviation for absorbance ... flame atomic absorption spectrometry. Table 2 Linearity data for analysis of zinc in insulin using AAS.

  14. Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

    International Nuclear Information System (INIS)

    Amft, Martin; Eriksson, Olle; Skorodumova, Natalia V; Lebegue, Sebastien

    2011-01-01

    We performed a systematic density functional (DF) study of the adsorption of copper, silver, and gold adatoms on pristine graphene, especially accounting for van der Waals (vdW) interactions by the vdW-DF and PBE + D2 methods. In particular, we analyze the preferred adsorption site (among top, bridge, and hollow positions) together with the corresponding distortion of the graphene sheet and identify diffusion paths. Both vdW schemes show that the coinage metal atoms do bind to the graphene sheet and that in some cases the buckling of the graphene layer can be significant. Only the results for silver are qualitatively at variance with those obtained with the generalized gradient approximation, which gives no binding in this case. However in all three cases, we observe some quantitative differences between the vdW-DF and PBE + D2 methods. For instance the adsorption energies calculated with the PBE + D2 method are systematically higher than the ones obtained with vdW-DF. Moreover, the equilibrium distances computed with PBE + D2 are shorter than those calculated with the vdW-DF method. (paper)

  15. Atomic force microscopy. A new method for atom identification and manipulation

    International Nuclear Information System (INIS)

    Abe, Masayuki; Sugimoto, Yoshiaki; Morita, Seizo

    2007-01-01

    Frequency modulation atomic force microscopy (FM-AFM) is a scanning probe technique that detects the interaction forces between the outermost atom of a sharp tip and the atoms at a surface to image the sample surface. It is expected that the FM-AFM can cover the research field which scanning tunneling microscopy does not provide. In this article, we would introduce FM-AFM experiments applied to site-specific force measurements and atom manipulation, including how to solve the problems to achieve precise FM-AFM measurements. (author)

  16. Monitoring method of an atomic power plant

    International Nuclear Information System (INIS)

    Koba, Akitoshi; Goto, Seiichiro; Ohashi, Hideaki.

    1975-01-01

    Object: To make a monitoring vehicle, which is loaded with various detecting elements, go round along the monorail disposed so as to surround various devices to thereby early discover various abnormal conditions. Structure: The monitoring vehicle is travelled on the monorail disposed so as to surround the periphery of various devices in an atomic power plant so that detection signals from an ITV camera, temperature and radioactive rays and sound detecting elements, and the like are received through a slide contact between the wheel and transmitting and receiving line disposed in the wheel groove to transmit the signals to a central control panel. (Yoshihara, H.)

  17. Multielement methods of atomic fluorescence analysis of enviromental samples

    International Nuclear Information System (INIS)

    Rigin, V.I.

    1985-01-01

    A multielement method of atomic fluorescence analysis of environmental samples based on sample decomposition by autoclave fluorination and gas-phase atomization of volatile compounds in inductive araon plasma using a nondispersive polychromator is suggested. Detection limits of some elements (Be, Sr, Cd, V, Mo, Te, Ru etc.) for different sample forms introduced in to an analyzer are given

  18. Quantum-mechanical theory including angular momenta analysis of atom-atom collisions in a laser field

    Science.gov (United States)

    Devries, P. L.; George, T. F.

    1978-01-01

    The problem of two atoms colliding in the presence of an intense radiation field, such as that of a laser, is investigated. The radiation field, which couples states of different electronic symmetry, is described by the number state representation while the electronic degrees of freedom (plus spin-orbit interaction) are discussed in terms of a diabatic representation. The total angular momentum of the field-free system and the angular momentum transferred by absorption (or emission) of a photon are explicitly considered in the derivation of the coupled scattering equations. A model calculation is discussed for the Xe + F collision system.

  19. BROMOCEA Code: An Improved Grand Canonical Monte Carlo/Brownian Dynamics Algorithm Including Explicit Atoms.

    Science.gov (United States)

    Solano, Carlos J F; Pothula, Karunakar R; Prajapati, Jigneshkumar D; De Biase, Pablo M; Noskov, Sergei Yu; Kleinekathöfer, Ulrich

    2016-05-10

    All-atom molecular dynamics simulations have a long history of applications studying ion and substrate permeation across biological and artificial pores. While offering unprecedented insights into the underpinning transport processes, MD simulations are limited in time-scales and ability to simulate physiological membrane potentials or asymmetric salt solutions and require substantial computational power. While several approaches to circumvent all of these limitations were developed, Brownian dynamics simulations remain an attractive option to the field. The main limitation, however, is an apparent lack of protein flexibility important for the accurate description of permeation events. In the present contribution, we report an extension of the Brownian dynamics scheme which includes conformational dynamics. To achieve this goal, the dynamics of amino-acid residues was incorporated into the many-body potential of mean force and into the Langevin equations of motion. The developed software solution, called BROMOCEA, was applied to ion transport through OmpC as a test case. Compared to fully atomistic simulations, the results show a clear improvement in the ratio of permeating anions and cations. The present tests strongly indicate that pore flexibility can enhance permeation properties which will become even more important in future applications to substrate translocation.

  20. Microfluidic devices and methods including porous polymer monoliths

    Science.gov (United States)

    Hatch, Anson V; Sommer, Gregory J; Singh, Anup K; Wang, Ying-Chih; Abhyankar, Vinay V

    2014-04-22

    Microfluidic devices and methods including porous polymer monoliths are described. Polymerization techniques may be used to generate porous polymer monoliths having pores defined by a liquid component of a fluid mixture. The fluid mixture may contain iniferters and the resulting porous polymer monolith may include surfaces terminated with iniferter species. Capture molecules may then be grafted to the monolith pores.

  1. Methods of producing adsorption media including a metal oxide

    Science.gov (United States)

    Mann, Nicholas R; Tranter, Troy J

    2014-03-04

    Methods of producing a metal oxide are disclosed. The method comprises dissolving a metal salt in a reaction solvent to form a metal salt/reaction solvent solution. The metal salt is converted to a metal oxide and a caustic solution is added to the metal oxide/reaction solvent solution to adjust the pH of the metal oxide/reaction solvent solution to less than approximately 7.0. The metal oxide is precipitated and recovered. A method of producing adsorption media including the metal oxide is also disclosed, as is a precursor of an active component including particles of a metal oxide.

  2. Elements including metals in the atomizer and aerosol of disposable electronic cigarettes and electronic hookahs.

    Directory of Open Access Journals (Sweden)

    Monique Williams

    Full Text Available Our purpose was to quantify 36 inorganic chemical elements in aerosols from disposable electronic cigarettes (ECs and electronic hookahs (EHs, examine the effect of puffing topography on elements in aerosols, and identify the source of the elements.Thirty-six inorganic chemical elements and their concentrations in EC/EH aerosols were determined using inductively coupled plasma optical emission spectroscopy, and their source was identified by analyzing disassembled atomizers using scanning electron microscopy and energy dispersive X-ray spectroscopy.Of 36 elements screened, 35 were detected in EC/EH aerosols, while only 15 were detected in conventional tobacco smoke. Some elements/metals were present in significantly higher concentrations in EC/EH aerosol than in cigarette smoke. Concentrations of particular elements/metals within EC/EH brands were sometimes variable. Aerosols generated at low and high air-flow rates produced the same pattern of elements, although the total element concentration decreased at the higher air flow rate. The relative amount of elements in the first and last 60 puffs was generally different. Silicon was the dominant element in aerosols from all EC/EH brands and in cigarette smoke. The elements appeared to come from the filament (nickel, chromium, thick wire (copper coated with silver, brass clamp (copper, zinc, solder joints (tin, lead, and wick and sheath (silicon, oxygen, calcium, magnesium, aluminum. Lead was identified in the solder and aerosol of two brands of EHs (up to 0.165 μg/10 puffs.These data show that EC/EH aerosols contain a mixture of elements, including heavy metals, with concentrations often significantly higher than in conventional cigarette smoke. While the health effects of inhaling mixtures of heated metals is currently not known, these data will be valuable in future risk assessments involving EC/EH elements/metals.

  3. Unsteady panel method for complex configurations including wake modeling

    CSIR Research Space (South Africa)

    Van Zyl, Lourens H

    2008-01-01

    Full Text Available implementations of the DLM are however not very versatile in terms of geometries that can be modeled. The ZONA6 code offers a versatile surface panel body model including a separated wake model, but uses a pressure panel method for lifting surfaces. This paper...

  4. Revolutionary diagnostic method using rotating atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Frese, W.

    1986-01-23

    Nuclear tomography, a newcomer in medical diagnostics, has rapidly gained ground and recently achieved a decisive success: Electronic sectional images of the body which hitherto took measuring times of several minutes now can be obtained within only a few seconds. This jump in time has been earned by experts of the Goettingen Max Planck Institute for biophysical chemistry who puzzled out the significant modification of the method, which offers completely new insight to clinical diagnostics. One advantage is that nuclear magnetic resonance imaging - as the method also is called - allows dynamic processes to be made visible, and not only the movements of anatomic structures such as the heart, but indeed also physiological processes such as renal excretion. The other decisive improvement is that three-dimensional images of tissue and organs can be obtained. And on top of it all, nuclear magnetic resonance imaging does not invade the patient's body with harmful radiation.

  5. Revolutionary diagnostic method using rotating atomic nuclei

    International Nuclear Information System (INIS)

    Frese, W.

    1986-01-01

    Nuclear tomography, a newcomer in medical diagnostics, has rapidly gained ground and recently achieved a decisive success: Electronic sectional images of the body which hitherto took measuring times of several minutes now can be obtained within only a few seconds. This jump in time has been earned by experts of the Goettingen Max Planck Institute for biophysical chemistry who puzzled out the significant modification of the method, which offers completely new insight to clinical diagnostics. One advantage is that nuclear magnetic resonance imaging - as the method also is called - allows dynamic processes to be made visible, and not only the movements of anatomic structures such as the heart, but indeed also physiological processes such as renal excretion. The other decisive improvement is that three-dimensional images of tissue and organs can be obtained. And on top of it all, nuclear magnetic resonance imaging does not invade the patient's body with harmful radiation. (orig./MG) [de

  6. Development of laser excited atomic fluorescence and ionization methods

    International Nuclear Information System (INIS)

    Winefordner, J.D.

    1991-01-01

    Progress report: May 1, 1988 to December 31, 1991. The research supported by DE-FG05-88ER13881 during the past (nearly) 3 years can be divided into the following four categories: (1) theoretical considerations of the ultimate detection powers of laser fluorescence and laser ionization methods; (2) experimental evaluation of laser excited atomic fluorescence; (3) fundamental studies of atomic and molecular parameters in flames and plasmas; (4) other studies

  7. Initiation devices, initiation systems including initiation devices and related methods

    Energy Technology Data Exchange (ETDEWEB)

    Daniels, Michael A.; Condit, Reston A.; Rasmussen, Nikki; Wallace, Ronald S.

    2018-04-10

    Initiation devices may include at least one substrate, an initiation element positioned on a first side of the at least one substrate, and a spark gap electrically coupled to the initiation element and positioned on a second side of the at least one substrate. Initiation devices may include a plurality of substrates where at least one substrate of the plurality of substrates is electrically connected to at least one adjacent substrate of the plurality of substrates with at least one via extending through the at least one substrate. Initiation systems may include such initiation devices. Methods of igniting energetic materials include passing a current through a spark gap formed on at least one substrate of the initiation device, passing the current through at least one via formed through the at least one substrate, and passing the current through an explosive bridge wire of the initiation device.

  8. Atomic power plant and its operation method

    International Nuclear Information System (INIS)

    Yamamoto, Fumiaki; Higashio, Satoru.

    1986-01-01

    Purpose: To improve operation performance by partially restraining local over power in the axial power distribution of the reactor core by properly controlling the reactor pressure and furthermore by smoothly and properly performing reactor start-up operation in a short time while maintaining fuel integrity. Method: With the reactor pressure input to the pressure controller from the pressure detector, the valve opening of the main steam adjusting valve is adjusted so that the pressure will decrease when the reactor is started up. Also the adjusting valve is controlled so that the pressure will be lower than the set value of rated pressure, thus changing the axial distribution of void. In the meantime, with the stored state of xenon stored along with the increase of reactor power taken into consideration, the reactor pressure is increased as high as the rated value until the reactor power reaches to the rated power, thereby alleviating the local increase of reactor power without changing the whole reactor power and also enabling substantial reduction of reactor start-up time while maintaining reactor integrity. (Horiuchi, T.)

  9. Prototyping method for Bragg-type atom interferometers

    Energy Technology Data Exchange (ETDEWEB)

    Benton, Brandon; Krygier, Michael; Heward, Jeffrey; Edwards, Mark [Department of Physics, Georgia Southern University, Statesboro, Georgia 30460-8031 (United States); Clark, Charles W. [Joint Quantum Insitute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899 (United States)

    2011-10-15

    We present a method for rapid modeling of new Bragg ultracold atom-interferometer (AI) designs useful for assessing the performance of such interferometers. The method simulates the overall effect on the condensate wave function in a given AI design using two separate elements. These are (1) modeling the effect of a Bragg pulse on the wave function and (2) approximating the evolution of the wave function during the intervals between the pulses. The actual sequence of these pulses and intervals is then followed to determine the approximate final wave function from which the interference pattern can be calculated. The exact evolution between pulses is assumed to be governed by the Gross-Pitaevskii (GP) equation whose solution is approximated using a Lagrangian variational method to facilitate rapid estimation of performance. The method presented here is an extension of an earlier one that was used to analyze the results of an experiment [J. E. Simsarian et al., Phys. Rev. Lett. 85, 2040 (2000)], where the phase of a Bose-Einstein condensate was measured using a Mach-Zehnder-type Bragg AI. We have developed both 1D and 3D versions of this method and we have determined their validity by comparing their predicted interference patterns with those obtained by numerical integration of the 1D GP equation and with the results of the above experiment. We find excellent agreement between the 1D interference patterns predicted by this method and those found by the GP equation. We show that we can reproduce all of the results of that experiment without recourse to an ad hoc velocity-kick correction needed by the earlier method, including some experimental results that the earlier model did not predict. We also found that this method provides estimates of 1D interference patterns at least four orders-of-magnitude faster than direct numerical solution of the 1D GP equation.

  10. Generalized Hartree-Fock method for electron-atom scattering

    International Nuclear Information System (INIS)

    Rosenberg, L.

    1997-01-01

    In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society

  11. Hybrid statistics-simulations based method for atom-counting from ADF STEM images

    Energy Technology Data Exchange (ETDEWEB)

    De wael, Annelies, E-mail: annelies.dewael@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); De Backer, Annick [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Jones, Lewys; Nellist, Peter D. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom); Van Aert, Sandra, E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

    2017-06-15

    A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. - Highlights: • A hybrid method for atom-counting from ADF STEM images is introduced. • Image simulations are incorporated into a statistical framework in a reliable manner. • Limits of the existing methods for atom-counting are far exceeded. • Reliable counting results from an experimental low dose image are obtained. • Progress towards reliable quantitative analysis of beam-sensitive materials is made.

  12. Development of a two-dimensional simulation code (koad) including atomic processes for beam direct energy conversion

    International Nuclear Information System (INIS)

    Yamamoto, Y.; Yoshikawa, K.; Hattori, Y.

    1987-01-01

    A two-dimensional simulation code for the beam direct energy conversion called KVAD (Kyoto University Advanced DART) including various loss mechanisms has been developed, and shown excellent agreement with the authors' experiments using the He + beams. The beam direct energy converter (BDC) is the device to recover the kinetic energy of unneutralized ions in the neutral beam injection (NBI) system directly into electricity. The BDC is very important and essential not only to the improvements of NBI system efficiency, but also to the relaxation of high heat flux problems on the beam dump with increase of injection energies. So far no simulation code could have successfully predicted BDC experimental results. The KUAD code applies, an optimized algorithm for vector processing, the finite element method (FEM) for potential calculation, and a semi-automatic method for spatial segmentations. Since particle trajectories in the KVAD code are analytically solved, very high speed tracings of the particle could be achieved by introducing an adjacent element matrix to identify the neighboring triangle elements and electrodes. Ion space charges are also analytically calculated by the Cloud in Cell (CIC) method, as well as electron space charges. Power losses due to atomic processes can be also evaluated in the KUAD code

  13. Method of producing excited states of atomic nuclei

    International Nuclear Information System (INIS)

    Morita, M.; Morita, R.

    1976-01-01

    A method is claimed of producing excited states of atomic nuclei which comprises bombarding atoms with x rays or electrons, characterized in that (1) in the atoms selected to be produced in the excited state of their nuclei, (a) the difference between the nuclear excitation energy and the difference between the binding energies of adequately selected two electron orbits is small enough to introduce the nuclear excitation by electron transition, and (b) the system of the nucleus and the electrons in the case of ionizing an orbital electron in said atoms should satisfy the spin and parity conservation laws; and (2) the energy of the bombarding x rays or electrons should be larger than the binding energy of one of the said two electron orbits which is located at shorter distance from the atomic nucleus. According to the present invention, atomic nuclei can be excited in a relatively simple manner without requiring the use of large scale apparatus, equipment and production facilities, e.g., factories. It is also possible to produce radioactive substances or separate a particular isotope with an extremely high purity from a mixture of isotopes by utilizing nuclear excitation

  14. An analytical method for computing atomic contact areas in biomolecules.

    Science.gov (United States)

    Mach, Paul; Koehl, Patrice

    2013-01-15

    We propose a new analytical method for detecting and computing contacts between atoms in biomolecules. It is based on the alpha shape theory and proceeds in three steps. First, we compute the weighted Delaunay triangulation of the union of spheres representing the molecule. In the second step, the Delaunay complex is filtered to derive the dual complex. Finally, contacts between spheres are collected. In this approach, two atoms i and j are defined to be in contact if their centers are connected by an edge in the dual complex. The contact areas between atom i and its neighbors are computed based on the caps formed by these neighbors on the surface of i; the total area of all these caps is partitioned according to their spherical Laguerre Voronoi diagram on the surface of i. This method is analytical and its implementation in a new program BallContact is fast and robust. We have used BallContact to study contacts in a database of 1551 high resolution protein structures. We show that with this new definition of atomic contacts, we generate realistic representations of the environments of atoms and residues within a protein. In particular, we establish the importance of nonpolar contact areas that complement the information represented by the accessible surface areas. This new method bears similarity to the tessellation methods used to quantify atomic volumes and contacts, with the advantage that it does not require the presence of explicit solvent molecules if the surface of the protein is to be considered. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

  15. Atomic and magnetic configurational energetics by the generalized perturbation method

    DEFF Research Database (Denmark)

    Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.

    2004-01-01

    in the framework of the Korringa-Kohn-Rostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM...

  16. The all-too-flexible abductive method: ATOM's normative status.

    Science.gov (United States)

    Romeijn, Jan-Willem

    2008-09-01

    The author discusses the abductive theory of method (ATOM) by Brian Haig from a philosophical perspective, connecting his theory with a number of issues and trends in contemporary philosophy of science. It is argued that as it stands, the methodology presented by Haig is too permissive. Both the use of analogical reasoning and the application of exploratory factor analysis leave us with too many candidate theories to choose from, and explanatory coherence cannot be expected to save the day. The author ends with some suggestions to remedy the permissiveness and lack of normative force in ATOM, deriving from the experimental practice within which psychological data are produced.

  17. Description of the atomic disorder (local order) in crystals by the mixed-symmetry method

    Science.gov (United States)

    Dudka, A. P.; Novikova, N. E.

    2017-11-01

    An approach to the description of local atomic disorder (short-range order) in single crystals by the mixed-symmetry method based on Bragg scattering data is proposed, and the corresponding software is developed. In defect-containing crystals, each atom in the unit cell can be described by its own symmetry space group. The expression for the calculated structural factor includes summation over different sets of symmetry operations for different atoms. To facilitate the search for new symmetry elements, an "atomic disorder expert" was developed, which estimates the significance of tested models. It is shown that the symmetry lowering for some atoms correlates with the existence of phase transitions (in langasite family crystals) and the anisotropy of physical properties (in rare-earth dodecaborides RB12).

  18. Reflection and diffraction of atomic de Broglie waves by evanescent laser waves. Bare-state method

    International Nuclear Information System (INIS)

    Feng, Xiaoping; Witte, N.S.; Hollenberg, C.L.; Opat, G.

    1994-01-01

    Two methods are presented for the investigation of the reflection and diffraction of atoms by gratings formed either by standing or travelling evanescent laser waves. Both methods use the bare-state rather than dressed-state picture. One method is based on the Born series, whereas the other is based on the Laplace transformation of the coupled differential equations. The two methods yield the same theoretical expressions for the reflected and diffracted atomic waves in the whole space including the interaction and the asymptotic regions. 1 ref., 1 fig

  19. Atoms

    International Nuclear Information System (INIS)

    Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean

    2014-01-01

    Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)

  20. The variational method in the atomic structure calcularion

    International Nuclear Information System (INIS)

    Tomimura, A.

    1970-01-01

    The importance and limitations of variational methods on the atomic structure calculations is set into relevance. Comparisons are made to the Perturbation Theory. Ilustrating it, the method is applied to the H - , H + and H + 2 simple atomic structure systems, and the results are analysed with basis on the study of the associated essential eigenvalue spectrum. Hydrogenic functions (where the screening constants are replaced by variational parameters) are combined to construct the wave function with proper symmetry for each one of the systems. This shows the existence of a bound state for H - , but no conclusions can be made for the others, where it may or may not be necessary to use more flexible wave functions, i.e., with greater number of terms and parameters. (author) [pt

  1. Variable scaling method and Stark effect in hydrogen atom

    International Nuclear Information System (INIS)

    Choudhury, R.K.R.; Ghosh, B.

    1983-09-01

    By relating the Stark effect problem in hydrogen-like atoms to that of the spherical anharmonic oscillator we have found simple formulas for energy eigenvalues for the Stark effect. Matrix elements have been calculated using 0(2,1) algebra technique after Armstrong and then the variable scaling method has been used to find optimal solutions. Our numerical results are compared with those of Hioe and Yoo and also with the results obtained by Lanczos. (author)

  2. Variational methods in electron-atom scattering theory

    CERN Document Server

    Nesbet, Robert K

    1980-01-01

    The investigation of scattering phenomena is a major theme of modern physics. A scattered particle provides a dynamical probe of the target system. The practical problem of interest here is the scattering of a low­ energy electron by an N-electron atom. It has been difficult in this area of study to achieve theoretical results that are even qualitatively correct, yet quantitative accuracy is often needed as an adjunct to experiment. The present book describes a quantitative theoretical method, or class of methods, that has been applied effectively to this problem. Quantum mechanical theory relevant to the scattering of an electron by an N-electron atom, which may gain or lose energy in the process, is summarized in Chapter 1. The variational theory itself is presented in Chapter 2, both as currently used and in forms that may facilitate future applications. The theory of multichannel resonance and threshold effects, which provide a rich structure to observed electron-atom scattering data, is presented in Cha...

  3. Multiconfiguration Dirac-Fock method for atomic structure

    International Nuclear Information System (INIS)

    Sasaki, Ken

    1982-02-01

    The multiconfiguration Dirac-Fock method for calculating the atomic structure is reviewed in some detail. Being more comprehensive than the ones introduced in Desclaux's paper, the mathematical formulae derived in this review are more helpful to trace the thread of ideas and understand the algorithm in Desclaux's computer program which embodied the method. A detailed analysis is made on the restrictions on how the program is used, that is, on the fact that it does not apply to the problem where the configuration mixing occurs via the one-electron Hamiltonian. Finally, in conclusion, a way to overcome the difficulty is suggested. (author)

  4. A FILTRATION METHOD AND APPARATUS INCLUDING A ROLLER WITH PORES

    DEFF Research Database (Denmark)

    2008-01-01

    The present invention offers a method for separating dry matter from a medium. A separation chamber is at least partly defined by a plurality of rollers (2,7) and is capable of being pressure regulated. At least one of the rollers is a pore roller (7) having a surface with pores allowing permeabi...

  5. Large-scale atomic calculations using variational methods

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, Per

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p{sup 2}P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs.

  6. Large-scale atomic calculations using variational methods

    International Nuclear Information System (INIS)

    Joensson, Per.

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs

  7. New Isotope Analysis Method: Atom Trap Mass Spectrometry

    International Nuclear Information System (INIS)

    Ko, Kwang Hoon; Park, Hyun Min; Han, Jae Min; Kim, Taek Soo; Cha, Yong Ho; Lim, Gwon; Jeong, Do Young

    2011-01-01

    Trace isotope analysis has been an important role in science, archaeological dating, geology, biology and nuclear industry. Some fission products such as Sr-90, Cs-135 and Kr-85 can be released to the environment when nuclear accident occurs and the reprocessing factory operates. Thus, the analysis of artificially produced radioactive isotopes has been of interest in nuclear industry. But it is difficult to detect them due to low natural abundance less then 10 -10 . In general, radio-chemical method has been applied to detect ultra-trace radio isotopes. But this method has disadvantages of long measurement time for long lived radioisotopes and toxic chemical process for the purification. The Accelerator Mass Spectrometer has high isotope selectivity, but the system is huge and its selectivity is affected by isobars. The laser based method, such as RIMS (Resonance Ionization Mass Spectrometry) has the advantage of isobar-effect free characteristics. But the system size is still huge for high isotope selective system. Recently, ATTA (Atom Trap Trace Analysis) has been successfully applied to detect ultra-trace isotope, Kr-81 and Kr-85. ATTA is the isobar-effect free detection with high isotope selectivity and the system size is small. However, it requires steady atomic beam source during detection, and is not allowed simultaneous detection of several isotopes. In this presentation, we introduce new isotope detection method which is a coupled method of Atom Trap Mass Spectrometry (ATMS). We expect that it can overcome the disadvantage of ATTA while it has both advantages of ATTA and mass spectrometer. The basic concept and the system design will be presented. In addition, the experimental status of ATMS will also be presented

  8. Applications of the semiclassical spectral method to nuclear, atomic, molecular, and polymeric dynamics

    International Nuclear Information System (INIS)

    Koszykowski, M.L.; Pfeffer, G.A.; Noid, D.W.

    1987-01-01

    Nonlinear dynamics plays a dominant role in a variety of important problems in chemical physics. Examples are unimolecular reactions, infrared multiphoton decomposition of molecules, the pumping process of the gamma ray laser, dissociation of vibrationally excited state-selected van der Waals's complexes, and many other chemical and atomic processes. The present article discusses recent theoretical studies on the quasi-periodic and chaotic dynamic aspects of vibrational-rotational states of atomic, nuclear, and molecular systems using the semiclassical spectral method (SSM). The authors note that the coordinates, momenta, and so on, are found using classical mechanics in the studies included in this review. They outline the semiclassical spectral method and a wide variety of applications. Although this technique was first developed ten years ago, it has proved to be tremendously successful as a tool used in dynamics problems. Applications include problems in nonlinear dynamics, molecular and atomic spectra, surface science, astronomy and stellar dynamics, nuclear physics, and polymer physics

  9. Composite material including nanocrystals and methods of making

    Science.gov (United States)

    Bawendi, Moungi G.; Sundar, Vikram C.

    2010-04-06

    Temperature-sensing compositions can include an inorganic material, such as a semiconductor nanocrystal. The nanocrystal can be a dependable and accurate indicator of temperature. The intensity of emission of the nanocrystal varies with temperature and can be highly sensitive to surface temperature. The nanocrystals can be processed with a binder to form a matrix, which can be varied by altering the chemical nature of the surface of the nanocrystal. A nanocrystal with a compatibilizing outer layer can be incorporated into a coating formulation and retain its temperature sensitive emissive properties.

  10. Digital phase-shifting atomic force microscope Moire method

    International Nuclear Information System (INIS)

    Liu Chiaming; Chen Lienwen

    2005-01-01

    In this study, the digital atomic force microscope (AFM) Moire method with phase-shifting technology is established to measure the in-plane displacement and strain fields. The Moire pattern is generated by the interference between the specimen grating and the virtual reference grating formed by digital image processes. The overlapped image is filtered by two-dimensional wavelet transformation to obtain the clear interference Moire patterns. The four-step phase-shifting method is realized by translating the phase of the virtual reference grating from 0 to 2π. The principle of the digital AFM Moire method and the phase-shifting technology are described in detail. Experimental results show that this method is convenient to use and efficient in realizing the microscale measurement

  11. Methods for forming complex oxidation reaction products including superconducting articles

    International Nuclear Information System (INIS)

    Rapp, R.A.; Urquhart, A.W.; Nagelberg, A.S.; Newkirk, M.S.

    1992-01-01

    This patent describes a method for producing a superconducting complex oxidation reaction product of two or more metals in an oxidized state. It comprises positioning at least one parent metal source comprising one of the metals adjacent to a permeable mass comprising at least one metal-containing compound capable of reaction to form the complex oxidation reaction product in step below, the metal component of the at least one metal-containing compound comprising at least a second of the two or more metals, and orienting the parent metal source and the permeable mass relative to each other so that formation of the complex oxidation reaction product will occur in a direction towards and into the permeable mass; and heating the parent metal source in the presence of an oxidant to a temperature region above its melting point to form a body of molten parent metal to permit infiltration and reaction of the molten parent metal into the permeable mass and with the oxidant and the at least one metal-containing compound to form the complex oxidation reaction product, and progressively drawing the molten parent metal source through the complex oxidation reaction product towards the oxidant and towards and into the adjacent permeable mass so that fresh complex oxidation reaction product continues to form within the permeable mass; and recovering the resulting complex oxidation reaction product

  12. Membrane for distillation including nanostructures, methods of making membranes, and methods of desalination and separation

    KAUST Repository

    Lai, Zhiping; Huang, Kuo-Wei; Chen, Wei

    2016-01-01

    In accordance with the purpose(s) of the present disclosure, as embodied and broadly described herein, embodiments of the present disclosure provide membranes, methods of making the membrane, systems including the membrane, methods of separation, methods of desalination, and the like.

  13. Membrane for distillation including nanostructures, methods of making membranes, and methods of desalination and separation

    KAUST Repository

    Lai, Zhiping

    2016-01-21

    In accordance with the purpose(s) of the present disclosure, as embodied and broadly described herein, embodiments of the present disclosure provide membranes, methods of making the membrane, systems including the membrane, methods of separation, methods of desalination, and the like.

  14. Hybrid statistics-simulations based method for atom-counting from ADF STEM images.

    Science.gov (United States)

    De Wael, Annelies; De Backer, Annick; Jones, Lewys; Nellist, Peter D; Van Aert, Sandra

    2017-06-01

    A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Method And Apparatus For Atomizing And Vaporizing Liquid

    KAUST Repository

    Lal, Amit

    2014-09-18

    A method and apparatus for atomizing and vaporizing liquid is described. An apparatus having an ejector configured to eject one or more droplets of liquid may be inserted into a reservoir containing liquid. The ejector may have a vibrating device that vibrates the ejector and causes liquid to move from the reservoir up through the ejector and out through an orifice located on the top of the ejector. The one or more droplets of liquid ejected from the ejector may be heated and vaporized into the air.

  16. Detection methods for atoms and radicals in the gas phase

    Science.gov (United States)

    Hack, W.

    This report lists atoms and free radicals in the gas phase which are of interest for environmental and flame chemistry and have been detected directly. The detection methods which have been used are discussed with respect to their range of application, specificity and sensitivity. In table 1, detection methods for the five atoms of group IV (C, Si, Ge, Sn, Pb) and about 60 radicals containing at least one atom of group IV are summarized (CH, Cd, Cf, CC1, CBr, Cn, Cs, CSe, CH2, CD2, Chf, Cdf, CHC1, CHBr, CF2, CC12, CBr2, CFC1, CFBr, CH3, CD3, CF3, CH2F, CH2C1, CH2Br, CHF2, CHC12, CHBr2, Hco, Fco, CH30, CD30, CH2OH, CH3S, Nco, CH4N, CH302, CF302; C2, C2N, C2H, C20, C2HO, C2H3, C2F3, C2H5, C2HsO, C2H4OH, CH3CO, CD3CO, C2H3O, C2H502, CH3COO2, C2H4N, C2H6N, C3; Si, SiF, SiF2, SiO, SiC, Si2; Ge, GeC, GeO, GeF, GeF2, GeCl2, Sn, SnF, SnO, SnF2, Pb, PbF, PbF2, PbO, PbS). In table 2 detection methods for about 25 other atoms and 60 radicals are listed: (H, D, O, O2, Oh, Od, HO2, DO2, F, Ci, Br, I, Fo, Cio, BrO, Io, FO2, C1O2, Li, Na, K, Rb, Cs, N, N3, Nh, Nd, Nf, Nci, NBr, NH2, ND2, Nhd, Nhf, NF2, NC12, N2H3, No, NO2, NO3, Hno, Dno, P, Ph, Pd, Pf, Pci, PH2, PD2, PF2, Po, As, AsO, AsS, Sb, Bi, S, S2, Sh, Sd, Sf, SF2, So, Hso, Dso, Sn, Se, Te, Se2, SeH, SeD, SeF, SeO, SeS, SeN, TeH, TeO, Bh, BH2, Bo, Bn, B02, Cd, Hg, UF5). The tables also cite some recent kinetic applications of the various methods.

  17. Method And Apparatus For Atomizing And Vaporizing Liquid

    KAUST Repository

    Lal, Amit; Mayet, Abdulilah M.

    2014-01-01

    A method and apparatus for atomizing and vaporizing liquid is described. An apparatus having an ejector configured to eject one or more droplets of liquid may be inserted into a reservoir containing liquid. The ejector may have a vibrating device that vibrates the ejector and causes liquid to move from the reservoir up through the ejector and out through an orifice located on the top of the ejector. The one or more droplets of liquid ejected from the ejector may be heated and vaporized into the air.

  18. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

    The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)

  19. Atomization in graphite-furnace atomic absorption spectrometry. Peak-height method vs. integration method of measuring absorbance: carbon rod atomizer 63

    International Nuclear Information System (INIS)

    Sturgeon, R.E.; Chakrabarti, C.L.; Maines, I.S.; Bertels, P.C.

    1975-01-01

    Oscilloscopic traces of transient atomic absorption signals generated during continuous heating of a Carbon Rod Atomizer model 63 show features which are characteristic of the element being atomized. This research was undertaken to determine the significance and usefulness of the two analytically significant parameters, absorbance maximum and integrated absorbance. For measuring integrated absorbance, an electronic integrating control unit consisting of a timing circuit, a lock-in amplifier, and a digital voltmeter, which functions as a direct absorbance x second readout, has been designed, developed, and successfully tested. Oscilloscopic and recorder traces of the absorbance maximum and digital display of the integrated absorbance are simultaneously obtained. For the elements studied, Cd, Zn, Cu, Al, Sn, Mo, and V, the detection limits and the precision obtained are practically identical for both methods of measurements. The sensitivities by the integration method are about the same as, or less than, those obtained by the peak-height method, whereas the calibration curves by the former are generally linear over wider ranges of concentrations. (U.S.)

  20. Method 200.12 - Determination of Trace Elements in Marine Waters by StabilizedTemperature Graphite Furnace Atomic Absorption

    Science.gov (United States)

    This method provides procedures for the determination of total recoverable elements by graphite furnace atomic absorption (GFAA) in marine waters, including estuarine, ocean and brines with salinities of up to 35 ppt.

  1. Time-Dependent Close-Coupling Methods for Electron-Atom/Molecule Scattering

    International Nuclear Information System (INIS)

    Colgan, James

    2014-01-01

    The time-dependent close-coupling (TDCC) method centers on an accurate representation of the interaction between two outgoing electrons moving in the presence of a Coulomb field. It has been extensively applied to many problems of electrons, photons, and ions scattering from light atomic targets. Theoretical Description: The TDCC method centers on a solution of the time-dependent Schrödinger equation for two interacting electrons. The advantages of a time-dependent approach are two-fold; one treats the electron-electron interaction essentially in an exact manner (within numerical accuracy) and a time-dependent approach avoids the difficult boundary condition encountered when two free electrons move in a Coulomb field (the classic three-body Coulomb problem). The TDCC method has been applied to many fundamental atomic collision processes, including photon-, electron- and ion-impact ionization of light atoms. For application to electron-impact ionization of atomic systems, one decomposes the two-electron wavefunction in a partial wave expansion and represents the subsequent two-electron radial wavefunctions on a numerical lattice. The number of partial waves required to converge the ionization process depends on the energy of the incoming electron wavepacket and on the ionization threshold of the target atom or ion.

  2. A new method for building an atomic matter-wave interferometry

    International Nuclear Information System (INIS)

    Gao Hongyi; Chen Jianwen; Xie Honglan; Chen Min; Xu Zhizhan; Xiao Tiqiao; Zhu Peiping

    2002-01-01

    A new method for building an atomic matter-wave interferometry is proposed. A Fresnel zone-plate is used for restricting the linewidth of atomic beams, then a quasi-monochromatic atomic beam is obtained to illuminate four slits on a copper foil. The phenomenon of atomic interference and holograph can be observed, which is used to measure the coherent length of atomic beams

  3. A new method for mapping the three-dimensional atomic distribution within nanoparticles by atom probe tomography (APT).

    Science.gov (United States)

    Kim, Se-Ho; Kang, Phil Woong; Park, O Ok; Seol, Jae-Bok; Ahn, Jae-Pyoung; Lee, Ji Yeong; Choi, Pyuck-Pa

    2018-07-01

    We present a new method of preparing needle-shaped specimens for atom probe tomography from freestanding Pd and C-supported Pt nanoparticles. The method consists of two steps, namely electrophoresis of nanoparticles on a flat Cu substrate followed by electrodeposition of a Ni film acting as an embedding matrix for the nanoparticles. Atom probe specimen preparation can be subsequently carried out by means of focused-ion-beam milling. Using this approach, we have been able to perform correlative atom probe tomography and transmission electron microscopy analyses on both nanoparticle systems. Reliable mass spectra and three-dimensional atom maps could be obtained for Pd nanoparticle specimens. In contrast, atom probe samples prepared from C-supported Pt nanoparticles showed uneven field evaporation and hence artifacts in the reconstructed atom maps. Our developed method is a viable means of mapping the three-dimensional atomic distribution within nanoparticles and is expected to contribute to an improved understanding of the structure-composition-property relationships of various nanoparticle systems. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. Atomic diffusion theory challenging the Cahn-Hilliard method

    International Nuclear Information System (INIS)

    Nastar, M.

    2014-01-01

    Our development of the self-consistent mean-field (SCMF) kinetic theory for nonuniform alloys leads to the statement that kinetic correlations induced by the vacancy diffusion mechanism have a dramatic effect on nano-scale diffusion phenomena, leading to nonlinear features of the interdiffusion coefficients. Lattice rate equations of alloys including nonuniform gradients of chemical potential are derived within the Bragg-Williams statistical approximation and the third shell kinetic approximation of the SCMF theory. General driving forces including deviations of the free energy from a local equilibrium thermodynamic formulation are introduced. These deviations are related to the variation of vacancy motion due to the spatial variation of the alloy composition. During the characteristic time of atomic diffusion, multiple exchanges of the vacancy with the same atoms may happen, inducing atomic kinetic correlations that depend as well on the spatial variation of the alloy composition. As long as the diffusion driving forces are uniform, the rate equations are shown to obey in this form the Onsager formalism of thermodynamics of irreversible processes (TIP) and the TIP-based Cahn-Hilliard diffusion equation. If now the chemical potential gradients are not uniform, the continuous limit of the present SCMF kinetic equations does not coincide with the Cahn-Hilliard (CH) equation. In particular, the composition gradient and higher derivative terms depending on kinetic parameters add to the CH thermodynamic-based composition gradient term. Indeed, a diffusion equation written as a mobility multiplied by a thermodynamic formulation of the driving forces is shown to be inadequate. In the reciprocal space, the thermodynamic driving force has to be multiplied by a nonlinear function of the wave vector accounting for the variation of kinetic correlations with composition inhomogeneities. Analytical expressions of the effective interdiffusion coefficient are given for two limit

  5. Study of confined many electron atoms by means of the POEP method

    International Nuclear Information System (INIS)

    Sarsa, A; Buendía, E; Gálvez, F J

    2014-01-01

    The electronic structure of confined atoms under impenetrable spherical walls is studied by means of the parameterized optimized effective potential method. A cut-off factor is employed to account for Dirichlet boundary conditions. Two atomic basis sets commonly used for describing free atoms have been analyzed within this scheme. The accuracy of the method is similar to that achieved for the free atoms. The ground state electrostatic multiplet of the carbon atom as well as the ground state and both the [Ar]4s3d 7 5 F and [Ar]3d 8 3 F excited states of the iron atom are studied. The behaviour of the energy levels with the confinement has been analyzed in terms of the different contributions to the total energy of the atom. For the iron atom, the effect of confinement on the outermost orbitals is studied. (paper)

  6. Dynamics of entanglement of a three-level atom in motion interacting with two coupled modes including parametric down conversion

    Science.gov (United States)

    Faghihi, M. J.; Tavassoly, M. K.; Hatami, M.

    In this paper, a model by which we study the interaction between a motional three-level atom and two-mode field injected simultaneously in a bichromatic cavity is considered; the three-level atom is assumed to be in a Λ-type configuration. As a result, the atom-field and the field-field interaction (parametric down conversion) will be appeared. It is shown that, by applying a canonical transformation, the introduced model can be reduced to a well-known form of the generalized Jaynes-Cummings model. Under particular initial conditions, which may be prepared for the atom and the field, the time evolution of state vector of the entire system is analytically evaluated. Then, the dynamics of atom by considering ‘atomic population inversion’ and two different measures of entanglement, i.e., ‘von Neumann entropy’ and ‘idempotency defect’ is discussed, in detail. It is deduced from the numerical results that, the duration and the maximum amount of the considered physical quantities can be suitably tuned by selecting the proper field-mode structure parameter p and the detuning parameters.

  7. Control of electrolytic refinement of silver by atomic absorption method

    International Nuclear Information System (INIS)

    Kulish, N.G.; Burylev, B.P.

    1983-01-01

    Results of atomic absorption determination of 18 elements: Fe, Cu, Zn, Cd, Bi, Ga, In, Ca, Mg, K, Na, Sb, Te, Ni, Co, Cr, Mn, Pb in silver and electrolytes are presented. When determining impurities in silver the basis has been separated by the extraction of O-isopropyl-N-ethyl thiocarbamate in the 1M HN0 3 medium. Optimum measuring conditions and the range of linear dependence between concentration and atomic absorption value are given

  8. Stability enhancement of an atomic force microscope for long-term force measurement including cantilever modification for whole cell deformation

    Science.gov (United States)

    Weafer, P. P.; McGarry, J. P.; van Es, M. H.; Kilpatrick, J. I.; Ronan, W.; Nolan, D. R.; Jarvis, S. P.

    2012-09-01

    Atomic force microscopy (AFM) is widely used in the study of both morphology and mechanical properties of living cells under physiologically relevant conditions. However, quantitative experiments on timescales of minutes to hours are generally limited by thermal drift in the instrument, particularly in the vertical (z) direction. In addition, we demonstrate the necessity to remove all air-liquid interfaces within the system for measurements in liquid environments, which may otherwise result in perturbations in the measured deflection. These effects severely limit the use of AFM as a practical tool for the study of long-term cell behavior, where precise knowledge of the tip-sample distance is a crucial requirement. Here we present a readily implementable, cost effective method of minimizing z-drift and liquid instabilities by utilizing active temperature control combined with a customized fluid cell system. Long-term whole cell mechanical measurements were performed using this stabilized AFM by attaching a large sphere to a cantilever in order to approximate a parallel plate system. An extensive examination of the effects of sphere attachment on AFM data is presented. Profiling of cantilever bending during substrate indentation revealed that the optical lever assumption of free ended cantilevering is inappropriate when sphere constraining occurs, which applies an additional torque to the cantilevers "free" end. Here we present the steps required to accurately determine force-indentation measurements for such a scenario. Combining these readily implementable modifications, we demonstrate the ability to investigate long-term whole cell mechanics by performing strain controlled cyclic deformation of single osteoblasts.

  9. History of early atomic clocks

    International Nuclear Information System (INIS)

    Ramsey, N.F.

    2005-01-01

    This review of the history of early atomic clocks includes early atomic beam magnetic resonance, methods of separated and successive oscillatory fields, microwave absorption, optical pumping and atomic masers. (author)

  10. Clustering methods for the optimization of atomic cluster structure

    Science.gov (United States)

    Bagattini, Francesco; Schoen, Fabio; Tigli, Luca

    2018-04-01

    In this paper, we propose a revised global optimization method and apply it to large scale cluster conformation problems. In the 1990s, the so-called clustering methods were considered among the most efficient general purpose global optimization techniques; however, their usage has quickly declined in recent years, mainly due to the inherent difficulties of clustering approaches in large dimensional spaces. Inspired from the machine learning literature, we redesigned clustering methods in order to deal with molecular structures in a reduced feature space. Our aim is to show that by suitably choosing a good set of geometrical features coupled with a very efficient descent method, an effective optimization tool is obtained which is capable of finding, with a very high success rate, all known putative optima for medium size clusters without any prior information, both for Lennard-Jones and Morse potentials. The main result is that, beyond being a reliable approach, the proposed method, based on the idea of starting a computationally expensive deep local search only when it seems worth doing so, is capable of saving a huge amount of searches with respect to an analogous algorithm which does not employ a clustering phase. In this paper, we are not claiming the superiority of the proposed method compared to specific, refined, state-of-the-art procedures, but rather indicating a quite straightforward way to save local searches by means of a clustering scheme working in a reduced variable space, which might prove useful when included in many modern methods.

  11. Application of the Finite Element Method in Atomic and Molecular Physics

    Science.gov (United States)

    Shertzer, Janine

    2007-01-01

    The finite element method (FEM) is a numerical algorithm for solving second order differential equations. It has been successfully used to solve many problems in atomic and molecular physics, including bound state and scattering calculations. To illustrate the diversity of the method, we present here details of two applications. First, we calculate the non-adiabatic dipole polarizability of Hi by directly solving the first and second order equations of perturbation theory with FEM. In the second application, we calculate the scattering amplitude for e-H scattering (without partial wave analysis) by reducing the Schrodinger equation to set of integro-differential equations, which are then solved with FEM.

  12. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  13. Simple method for determining binding energies of fullerene and complex atomic negative ions

    Science.gov (United States)

    Felfli, Zineb; Msezane, Alfred

    2017-04-01

    A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

  14. Production of pulsed atomic oxygen beams via laser vaporization methods

    International Nuclear Information System (INIS)

    Brinza, D.E.; Coulter, D.R.; Liang, R.H.; Gupta, A.

    1987-01-01

    Energetic pulsed atomic oxygen beams were generated by laser-driven evaporation of cryogenically frozen ozone/oxygen films and thin films of indium-tin oxide (ITO). Mass and energy characterization of beams from the ozone/oxygen films were carried out by mass spectrometry. The peak flux, found to occur at 10 eV, is estimated from this data to be 3 x 10(20) m(-2) s(-1). Analysis of the time-of-flight data indicates a number of processes contribute to the formation of the atomic oxygen beam. The absence of metastable states such as the 2p(3) 3s(1) (5S) level of atomic oxygen blown off from ITO films is supported by the failure to observe emission at 777.3 nm from the 2p(3) 3p(1) (5P/sub J/) levels. Reactive scattering experiments with polymer film targets for atomic oxygen bombardment are planned using a universal crossed molecular beam apparatus

  15. Encapsulation method for atom probe tomography analysis of nanoparticles

    International Nuclear Information System (INIS)

    Larson, D.J.; Giddings, A.D.; Wu, Y.; Verheijen, M.A.; Prosa, T.J.; Roozeboom, F.; Rice, K.P.; Kessels, W.M.M.; Geiser, B.P.; Kelly, T.F.

    2015-01-01

    Open-space nanomaterials are a widespread class of technologically important materials that are generally incompatible with analysis by atom probe tomography (APT) due to issues with specimen preparation, field evaporation and data reconstruction. The feasibility of encapsulating such non-compact matter in a matrix to enable APT measurements is investigated using nanoparticles as an example. Simulations of field evaporation of a void, and the resulting artifacts in ion trajectory, underpin the requirement that no voids remain after encapsulation. The approach is demonstrated by encapsulating Pt nanoparticles in an ZnO:Al matrix created by atomic layer deposition, a growth technique which offers very high surface coverage and conformality. APT measurements of the Pt nanoparticles are correlated with transmission electron microscopy images and numerical simulations in order to evaluate the accuracy of the APT reconstruction. - Highlights: • Pt nanoparticles were analyzed using atom probe tomography and TEM. • The particles were prepared by encapsulation using atomic layer deposition. • Simulation of field evaporation near a void results in aberrations in ion trajectories. • Apparent differences between TEM and APT analyses are reconciled through simulation of field evaporation from a low-field matrix containing high-field NPs; ion trajectory aberrations are shown to lead to an apparent mixing of the matrix into the NPs.

  16. Localized atomic basis set in the projector augmented wave method

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

    2009-01-01

    We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...

  17. Second-principles method for materials simulations including electron and lattice degrees of freedom

    Science.gov (United States)

    García-Fernández, Pablo; Wojdeł, Jacek C.; Íñiguez, Jorge; Junquera, Javier

    2016-05-01

    We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive quantum-mechanical theory—e.g., density functional theory—and its accuracy can be systematically improved at a very modest computational cost. Our approach is based on dividing the electron density of the system into a reference part—typically corresponding to the system's neutral, geometry-dependent ground state—and a deformation part—defined as the difference between the actual and reference densities. We then take advantage of the fact that the bulk part of the system's energy depends on the reference density alone; this part can be efficiently and accurately described by a force field, thus avoiding explicit consideration of the electrons. Then, the effects associated to the difference density can be treated perturbatively with good precision by working in a suitably chosen Wannier function basis. Further, the electronic model can be restricted to the bands of interest. All these features combined yield a very flexible and computationally very efficient scheme. Here we present the basic formulation of this approach, as well as a practical strategy to compute model parameters for realistic materials. We illustrate the accuracy and scope of the proposed method with two case studies, namely, the relative stability of various spin arrangements in NiO (featuring complex magnetic interactions in a strongly-correlated oxide) and the formation of a two-dimensional electron gas at the interface between band insulators LaAlO3 and SrTiO3 (featuring subtle electron-lattice couplings and screening effects). We conclude by discussing ways to overcome the limitations of the present approach (most notably, the assumption of a fixed bonding topology), as well as its many envisioned possibilities and future extensions.

  18. Atomizer

    DEFF Research Database (Denmark)

    Fixed stereo electroacoustic music, included in Robert Voisey’s (Curator) VoxNovus 60×60 Dance, 60×60 2010 International Mix and 60×60 Sanguine Mix projects. Performed internationally, including Stratford Circus, London, UK. Full performance listings and press available online....

  19. A mass conserving level set method for detailed numerical simulation of liquid atomization

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Kun; Shao, Changxiao [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China); Yang, Yue [State Key Laboratory of Turbulence and Complex Systems, Peking University, Beijing 100871 (China); Fan, Jianren, E-mail: fanjr@zju.edu.cn [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)

    2015-10-01

    An improved mass conserving level set method for detailed numerical simulations of liquid atomization is developed to address the issue of mass loss in the existing level set method. This method introduces a mass remedy procedure based on the local curvature at the interface, and in principle, can ensure the absolute mass conservation of the liquid phase in the computational domain. Three benchmark cases, including Zalesak's disk, a drop deforming in a vortex field, and the binary drop head-on collision, are simulated to validate the present method, and the excellent agreement with exact solutions or experimental results is achieved. It is shown that the present method is able to capture the complex interface with second-order accuracy and negligible additional computational cost. The present method is then applied to study more complex flows, such as a drop impacting on a liquid film and the swirling liquid sheet atomization, which again, demonstrates the advantages of mass conservation and the capability to represent the interface accurately.

  20. Effective atomic numbers of some tissue substitutes by different methods: A comparative study

    Directory of Open Access Journals (Sweden)

    Vishwanath P Singh

    2014-01-01

    Full Text Available Effective atomic numbers of some human organ tissue substitutes such as polyethylene terephthalate, red articulation wax, paraffin 1, paraffin 2, bolus, pitch, polyphenylene sulfide, polysulfone, polyvinylchloride, and modeling clay have been calculated by four different methods like Auto-Z eff, direct, interpolation, and power law. It was found that the effective atomic numbers computed by Auto-Z eff , direct and interpolation methods were in good agreement for intermediate energy region (0.1 MeV < E < 5 MeV where the Compton interaction dominates. A large difference in effective atomic numbers by direct method and Auto-Z eff was observed in photo-electric and pair-production regions. Effective atomic numbers computed by power law were found to be close to direct method in photo-electric absorption region. The Auto-Z eff , direct and interpolation methods were found to be in good agreement for computation of effective atomic numbers in intermediate energy region (100 keV < E < 10 MeV. The direct method was found to be appropriate method for computation of effective atomic numbers in photo-electric region (10 keV < E < 100 keV. The tissue equivalence of the tissue substitutes is possible to represent by any method for computation of effective atomic number mentioned in the present study. An accurate estimation of Rayleigh scattering is required to eliminate effect of molecular, chemical, or crystalline environment of the atom for estimation of gamma interaction parameters.

  1. Research on the Method of Noise Error Estimation of Atomic Clocks

    Science.gov (United States)

    Song, H. J.; Dong, S. W.; Li, W.; Zhang, J. H.; Jing, Y. J.

    2017-05-01

    The simulation methods of different noises of atomic clocks are given. The frequency flicker noise of atomic clock is studied by using the Markov process theory. The method for estimating the maximum interval error of the frequency white noise is studied by using the Wiener process theory. Based on the operation of 9 cesium atomic clocks in the time frequency reference laboratory of NTSC (National Time Service Center), the noise coefficients of the power-law spectrum model are estimated, and the simulations are carried out according to the noise models. Finally, the maximum interval error estimates of the frequency white noises generated by the 9 cesium atomic clocks have been acquired.

  2. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  3. Determination of trace elements in ground water by two preconcentration methods using atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Elhag, A. Y.

    2004-01-01

    This is a comparative study between two different methods of preconcentration done to separate the trace elements cadmium, nickel. chromium, manganese, copper, zinc, and lead in drinking (ground) water samples taken from different locations in Gezira State, central Sudan (the map); these methods are (coprecipitation) with aluminium hydroxide and by Ammonium Pyrrolidine Dithiocarbamate (APDC) using Methyl Isobutyl Ketone (MIBK) as an organic solvent; and subsequent analysis by Atomic Absorption Spectrometry (AAS) for both methods. The result of comparison showed the superiority of the (APDC) coprecipitation method over the aluminium hydroxide coprecipitation method in the total percentage recoveries of the studied trace elements in drinking (ground) water samples, such results confirm previous studies. This study also involves direct analysis of these water samples by atomic absorption spectrometry to determine the concentrations of trace elements Cadmium, Nickel, Chromium, Manganese, Copper, Zinc and Lead and compare it to the corresponding guide line values described by the World Health Organization and the maximum concentrations of trace elements in drinking water permitted by the Sudanese Standards and Metrology Organizations (SSMO), where the concentrations of some elements in some samples were found to be different than the described values by both of the organizations. The study includes a trial to throw light on the effect of the proximity of the water samples sources to the Blue Nile river on its trace elements concentrations; no relation was proved to exist in that respect.(Author)

  4. Application of the Ursell-Mayer method in the theory of spin-polarized atomic hydrogen

    International Nuclear Information System (INIS)

    Kilic, S.; Radelja, T.

    1981-01-01

    Employing the Ursell-Mayer method and Ljolje semi-free gas model analytic relations describing ground state properties (energy, pressure, compressibility, sound velocity, radial distribution function and one-particle density matrix) of spin-polarized atomic hydrogen were derived. The expressions are valid up to density 2 10 26 atoms/m 3 . It was found out that at density of 2 10 26 atoms/m 3 the condensation of particle in momentum space is 88% (at absolute zero). (orig.)

  5. Leggett-Garg tests of macrorealism for bosonic systems including double-well Bose-Einstein condensates and atom interferometers

    Science.gov (United States)

    Rosales-Zárate, L.; Opanchuk, B.; He, Q. Y.; Reid, M. D.

    2018-04-01

    We construct quantifiable generalizations of Leggett-Garg tests for macro- and mesoscopic realism and noninvasive measurability that apply when not all outcomes of measurement can be identified as arising from one of two macroscopically distinguishable states. We show how quantum mechanics predicts a negation of the Leggett-Garg premises for strategies involving ideal negative-result, weak, and minimally invasive ("nonclumsy") projective measurements on dynamical entangled systems, as might be realized with Bose-Einstein condensates in a double-well potential, path-entangled NOON states, and atom interferometers. Potential loopholes associated with each strategy are discussed.

  6. The method of intersecting spheres for determination of coordination numbers of atoms in crystal structures

    International Nuclear Information System (INIS)

    Serezhkin, V.N.; Buslaev, Yu.A.; Mikhajlov, Yu.N.

    1997-01-01

    New method for determination of coordination numbers (CN) of atoms in crystal structures, based on the model of interatomic interaction, within the frames whereof each atom is approximated by two spheres with the common center in the atom nuclei, is proposed. One of the spheres specifies conditionally isolated (chemically unbound) atom and its radius is a constant, which for atoms of the given chemical sort in the structure of any compound is equal to quasi-orbital Sleiter radius. The sphere of the other radius specifies chemically bound atom and coincides with the sphere, the volume whereof is equal to the volume of the Voronoj-Dirichlet polyhedron of the corresponding atom in the structure of the concrete crystal. Using a series of examples, workability of the given method for CN determination of atoms in structures of both simple substances and chemical compounds (alkali, transition metals, U, Th). Good agreement of the obtained results with the generally accepted CN s of atoms for the considered crystals is noted and a number of principal advantages of the new method, as compared to classical one of the CNs evaluation, is demonstrated

  7. The Expanded FindCore Method for Identification of a Core Atom Set for Assessment of Protein Structure Prediction

    Science.gov (United States)

    Snyder, David A.; Grullon, Jennifer; Huang, Yuanpeng J.; Tejero, Roberto; Montelione, Gaetano T.

    2014-01-01

    Maximizing the scientific impact of NMR-based structure determination requires robust and statistically sound methods for assessing the precision of NMR-derived structures. In particular, a method to define a core atom set for calculating superimpositions and validating structure predictions is critical to the use of NMR-derived structures as targets in the CASP competition. FindCore (D.A. Snyder and G.T. Montelione PROTEINS 2005;59:673–686) is a superimposition independent method for identifying a core atom set, and partitioning that set into domains. However, as FindCore optimizes superimposition by sensitively excluding not-well-defined atoms, the FindCore core may not comprise all atoms suitable for use in certain applications of NMR structures, including the CASP assessment process. Adapting the FindCore approach to assess predicted models against experimental NMR structures in CASP10 required modification of the FindCore method. This paper describes conventions and a standard protocol to calculate an “Expanded FindCore” atom set suitable for validation and application in biological and biophysical contexts. A key application of the Expanded FindCore method is to identify a core set of atoms in the experimental NMR structure for which it makes sense to validate predicted protein structure models. We demonstrate the application of this Expanded FindCore method in characterizing well-defined regions of 18 NMR-derived CASP10 target structures. The Expanded FindCore protocol defines “expanded core atom sets” that match an expert’s intuition of which parts of the structure are sufficiently well-defined to use in assessing CASP model predictions. We also illustrate the impact of this analysis on the CASP GDT assessment scores. PMID:24327305

  8. Development of atomic-beam resonance method to measure the nuclear moments of unstable nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, T., E-mail: sugimoto@ribf.riken.jp [SPring-8 (Japan); Asahi, K. [Tokyo Institute of Technology, Department of Physics (Japan); Kawamura, H.; Murata, J. [Rikkyo University, Department of Physics (Japan); Nagae, D.; Shimada, K. [Tokyo Institute of Technology, Department of Physics (Japan); Ueno, H.; Yoshimi, A. [RIKEN Nishina Center (Japan)

    2008-01-15

    We have been working on the development of a new technique of atomic-beam resonance method to measure the nuclear moments of unstable nuclei. In the present study, an ion-guiding system to be used as an atomic-beam source have been developed.

  9. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms.

    Science.gov (United States)

    Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G

    2018-05-30

    Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM-MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM-MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM-MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  10. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

    Directory of Open Access Journals (Sweden)

    Xin-Ping Wu

    2018-05-01

    Full Text Available Combined quantum mechanical and molecular mechanical (QM/MM methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

  11. Composite materials and bodies including silicon carbide and titanium diboride and methods of forming same

    Science.gov (United States)

    Lillo, Thomas M.; Chu, Henry S.; Harrison, William M.; Bailey, Derek

    2013-01-22

    Methods of forming composite materials include coating particles of titanium dioxide with a substance including boron (e.g., boron carbide) and a substance including carbon, and reacting the titanium dioxide with the substance including boron and the substance including carbon to form titanium diboride. The methods may be used to form ceramic composite bodies and materials, such as, for example, a ceramic composite body or material including silicon carbide and titanium diboride. Such bodies and materials may be used as armor bodies and armor materials. Such methods may include forming a green body and sintering the green body to a desirable final density. Green bodies formed in accordance with such methods may include particles comprising titanium dioxide and a coating at least partially covering exterior surfaces thereof, the coating comprising a substance including boron (e.g., boron carbide) and a substance including carbon.

  12. Direct reconstruction of the effective atomic number of materials by the method of multi-energy radiography

    International Nuclear Information System (INIS)

    Naydenov, Sergey V.; Ryzhikov, Vladimir D.; Smith, Craig F.

    2004-01-01

    A direct method is proposed for reconstruction of the effective atomic number by means of multi-energy radiography of the material. The accuracy of the method is up to 95%. Advantages over conventional radiographic methods, which ensure accuracy of just about 50%, are discussed. A physical model has been constructed and general expressions have been obtained for description of the effective atomic number in a two-energy monitoring scheme. A universal dependence has been predicted for the effective atomic number as a function of relative (two-energy) radiographic reflex. The established theoretical law is confirmed by the experimental data presented. The proposed development can find multiple applications in non-destructive testing and related fields, including those in the civil sphere as well as anti-terrorist activities

  13. Direct reconstruction of the effective atomic number of materials by the method of multi-energy radiography

    Science.gov (United States)

    Naydenov, Sergey V.; Ryzhikov, Vladimir D.; Smith, Craig F.

    2004-02-01

    A direct method is proposed for reconstruction of the effective atomic number by means of multi-energy radiography of the material. The accuracy of the method is up to 95%. Advantages over conventional radiographic methods, which ensure accuracy of just about 50%, are discussed. A physical model has been constructed and general expressions have been obtained for description of the effective atomic number in a two-energy monitoring scheme. A universal dependence has been predicted for the effective atomic number as a function of relative (two-energy) radiographic reflex. The established theoretical law is confirmed by the experimental data presented. The proposed development can find multiple applications in non-destructive testing and related fields, including those in the civil sphere as well as anti-terrorist activities.

  14. Development of new methods in modern selective organic synthesis: preparation of functionalized molecules with atomic precision

    International Nuclear Information System (INIS)

    Ananikov, V P; Khemchyan, L L; Ivanova, Yu V; Dilman, A D; Levin, V V; Bukhtiyarov, V I; Sorokin, A M; Prosvirin, I P; Romanenko, A V; Simonov, P A; Vatsadze, S Z; Medved'ko, A V; Nuriev, V N; Nenajdenko, V G; Shmatova, O I; Muzalevskiy, V M; Koptyug, I V; Kovtunov, K V; Zhivonitko, V V; Likholobov, V A

    2014-01-01

    The challenges of the modern society and the growing demand of high-technology sectors of industrial production bring about a new phase in the development of organic synthesis. A cutting edge of modern synthetic methods is introduction of functional groups and more complex structural units into organic molecules with unprecedented control over the course of chemical transformation. Analysis of the state-of-the-art achievements in selective organic synthesis indicates the appearance of a new trend — the synthesis of organic molecules, biologically active compounds, pharmaceutical substances and smart materials with absolute selectivity. Most advanced approaches to organic synthesis anticipated in the near future can be defined as 'atomic precision' in chemical reactions. The present review considers selective methods of organic synthesis suitable for transformation of complex functionalized molecules under mild conditions. Selected key trends in the modern organic synthesis are considered including the preparation of organofluorine compounds, catalytic cross-coupling and oxidative cross-coupling reactions, atom-economic addition reactions, methathesis processes, oxidation and reduction reactions, synthesis of heterocyclic compounds, design of new homogeneous and heterogeneous catalytic systems, application of photocatalysis, scaling up synthetic procedures to industrial level and development of new approaches to investigation of mechanisms of catalytic reactions. The bibliography includes 840 references

  15. Atomization in a graphite furnace with ballast - a method of improvement of reliability of atomic absorption analysis

    International Nuclear Information System (INIS)

    Katskov, D.A.; Grinshtejn, I.L.

    1978-01-01

    For the purpose of improving the reliability with which elements are determined in atomic absorption analysis with atomization in a graphite furnace, a method is proposed based on the use of a furnace with an extra ballast body. A small cylinder of graphite or refractory metal (Ta) placed in the central part of the furnace, is used as ballast. When in poor heat contact with the wall the ballast is heated by ray emission at a somewhat slower rate than the furnace. It is shown that the kinetics of evaporation of the substance being analysed in the ballast furnace is determined by the rate of change of temperature of the ballast body. As a result of the lag in evaporation, vapour from the analysed substance reaches a zone of a much higher temperature than with evaporation in the usual type furnace, leading to an increase in the degree of atomization. Theoretical analysis establishes the temperature of the ballast, and conditions for the determination of elements (Cd) are optimized. The experiments conducted indicate a considerable decrease in the effect of the composition of the sample on the results of the analysis and a lower molecular interference in the ballast furnace. With high evaporation lag the vapours of the sample reach the zone of practically constant temperature, thus making it possible to use the integral method of absorption registration with absolute accuracy. With fractionated distillation of volatile components of the sample, fractionation is considerably more accurate in a ballast furnace than in the usual type furnace

  16. Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

    KAUST Repository

    Bakr, Osman; Peng, Wei; Wang, Lingfei

    2017-01-01

    Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making

  17. Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

    Science.gov (United States)

    Wang, Bo; Yang, Ke R; Xu, Xuefei; Isegawa, Miho; Leverentz, Hannah R; Truhlar, Donald G

    2014-09-16

    Conspectus The development of more efficient and more accurate ways to represent reactive potential energy surfaces is a requirement for extending the simulation of large systems to more complex systems, longer-time dynamical processes, and more complete statistical mechanical sampling. One way to treat large systems is by direct dynamics fragment methods. Another way is by fitting system-specific analytic potential energy functions with methods adapted to large systems. Here we consider both approaches. First we consider three fragment methods that allow a given monomer to appear in more than one fragment. The first two approaches are the electrostatically embedded many-body (EE-MB) expansion and the electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), which we have shown to yield quite accurate results even when one restricts the calculations to include only electrostatically embedded dimers. The third fragment method is the electrostatically embedded molecular tailoring approach (EE-MTA), which is more flexible than EE-MB and EE-MB-CE. We show that electrostatic embedding greatly improves the accuracy of these approaches compared with the original unembedded approaches. Quantum mechanical fragment methods share with combined quantum mechanical/molecular mechanical (QM/MM) methods the need to treat a quantum mechanical fragment in the presence of the rest of the system, which is especially challenging for those parts of the rest of the system that are close to the boundary of the quantum mechanical fragment. This is a delicate matter even for fragments that are not covalently bonded to the rest of the system, but it becomes even more difficult when the boundary of the quantum mechanical fragment cuts a bond. We have developed a suite of methods for more realistically treating interactions across such boundaries. These methods include redistributing and balancing the external partial atomic charges and the use of tuned fluorine

  18. Detecting and extracting clusters in atom probe data: A simple, automated method using Voronoi cells

    International Nuclear Information System (INIS)

    Felfer, P.; Ceguerra, A.V.; Ringer, S.P.; Cairney, J.M.

    2015-01-01

    The analysis of the formation of clusters in solid solutions is one of the most common uses of atom probe tomography. Here, we present a method where we use the Voronoi tessellation of the solute atoms and its geometric dual, the Delaunay triangulation to test for spatial/chemical randomness of the solid solution as well as extracting the clusters themselves. We show how the parameters necessary for cluster extraction can be determined automatically, i.e. without user interaction, making it an ideal tool for the screening of datasets and the pre-filtering of structures for other spatial analysis techniques. Since the Voronoi volumes are closely related to atomic concentrations, the parameters resulting from this analysis can also be used for other concentration based methods such as iso-surfaces. - Highlights: • Cluster analysis of atom probe data can be significantly simplified by using the Voronoi cell volumes of the atomic distribution. • Concentration fields are defined on a single atomic basis using Voronoi cells. • All parameters for the analysis are determined by optimizing the separation probability of bulk atoms vs clustered atoms

  19. Virial-statistic method for calculation of atom and molecule energies

    International Nuclear Information System (INIS)

    Borisov, Yu.A.

    1977-01-01

    A virial-statistical method has been applied to the calculation of the atomization energies of the following molecules: Mo(CO) 6 , Cr(CO) 6 , Fe(CO) 5 , MnH(CO) 5 , CoH(CO) 4 , Ni(CO) 4 . The principles of this method are briefly presented. Calculation results are given for the individual contributions to the atomization energies together with the calculated and experimental atomization energies (D). For the Mo(CO) 6 complex Dsub(calc) = 1759 and Dsub(exp) = 1763 kcal/mole. Calculated and experimental combination heat values for carbonyl complexes are presented. These values are shown to be adequately consistent [ru

  20. Evaluation of a method for the determination of chromium in urine by atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Garcia, M.; Sardinas, O.; Castaneda, I.; Sanchez, R.

    1990-01-01

    A method for the determination of chromium in urine by atomic absorption spectrometry, using electrothermic atomization with pyrolytic graphite tubes, is proposed. The determinations are performed by standard addition. The method is applicable to biologic monitoring of populations with different degrees of exposition. It is also used in the analysis of chromium in sediments. Results of chromium in urine of a population group non-exposed to the metal are presented. 11 refs

  1. nuclear and atomic methods applied in the determination of some

    African Journals Online (AJOL)

    NAA is a quantitative and qualitative method for the precise determination of a number of major, minor and trace elements in different types of geological, environmental and biological samples. It is based on nuclear reaction between neutron and target nuclei of a sample material. It is a useful method for the simultaneous.

  2. Methods of selection and training of personnel for the Rajasthan atomic power station

    International Nuclear Information System (INIS)

    Sarma, M.S.R.; Wagadarikar, V.K.

    1975-01-01

    Personnel selected to work in a nuclear electric generating station rarely have the necessary knowledge and experience in all the related fields. A station can be operated and maintained and at the same time radiation doses absorbed by station personnel can be kept to a minimum only if the operating personnel are familiar with, and can be used for, all phases of station operation and the maintainers have more than one skill or trade. More technical knowledge and more diversified skills, in addition to those required in other industries, are needed because of the nature of the nuclear reactor and the associated radiation environment and high automation. A training programme has been developed at the Nuclear Training Centre (NTC) near the Rajasthan Atomic Power Station (RAPS), Kota, India, to cater to the needs of the operation and maintenance personnel for nuclear power stations including the Madras Atomic Power Station. This programme has been in operation for the last five years. The paper describes the method of recruitment/selection of various categories of personnel and the method of training them to meet the job requirements. (author)

  3. Holographic method for site-resolved detection of a 2D array of ultracold atoms

    Science.gov (United States)

    Hoffmann, Daniel Kai; Deissler, Benjamin; Limmer, Wolfgang; Hecker Denschlag, Johannes

    2016-08-01

    We propose a novel approach to site-resolved detection of a 2D gas of ultracold atoms in an optical lattice. A near-resonant laser beam is coherently scattered by the atomic array, and after passing a lens its interference pattern is holographically recorded by superimposing it with a reference laser beam on a CCD chip. Fourier transformation of the recorded intensity pattern reconstructs the atomic distribution in the lattice with single-site resolution. The holographic detection method requires only about two hundred scattered photons per atom in order to achieve a high reconstruction fidelity of 99.9 %. Therefore, additional cooling during detection might not be necessary even for light atomic elements such as lithium. Furthermore, first investigations suggest that small aberrations of the lens can be post-corrected in imaging processing.

  4. The Definition Method and Optimization of Atomic Strain Tensors for Nuclear Power Engineering Materials

    Directory of Open Access Journals (Sweden)

    Xiangguo Zeng

    2016-01-01

    Full Text Available A common measure of deformation between atomic scale simulations and the continuum framework is provided and the strain tensors for multiscale simulations are defined in this paper. In order to compute the deformation gradient of any atom m, the weight function is proposed to eliminate the different contributions within the neighbor atoms which have different distances to atom m, and the weighted least squares error optimization model is established to seek the optimal coefficients of the weight function and the optimal local deformation gradient of each atom. The optimization model involves more than 9 parameters. To guarantee the reliability of subsequent parameters identification result and lighten the calculation workload of parameters identification, an overall analysis method of parameter sensitivity and an advanced genetic algorithm are also developed.

  5. Generalized series method in the theory of atomic nucleus

    International Nuclear Information System (INIS)

    Gorbatov, A.M.

    1991-01-01

    On a hypersphere of a prescribed radius the so-called genealogical basis has been constructed. By making use of this basis, the many-body Schroedinger equation has been obtained for bound states of various physical systems. The genealogical series method, being in general outline the extension of the angular potential functions method, deals with the potential harmonics of any generation needed. The new approach provides an exact numerical description of the hadron systems with two-body higher interaction

  6. Comparison of different methods to include recycling in LCAs of aluminium cans and disposable polystyrene cups

    NARCIS (Netherlands)

    Harst-Wintraecken, van der Eugenie; Potting, José; Kroeze, Carolien

    2016-01-01

    Many methods have been reported and used to include recycling in life cycle assessments (LCAs). This paper evaluates six widely used methods: three substitution methods (i.e. substitution based on equal quality, a correction factor, and alternative material), allocation based on the number of

  7. The method of the atomic-absorption analysis in a graphite furnace with the metallic collector-ballast

    International Nuclear Information System (INIS)

    Katskov, D.A.; Vasil'eva, L.A.; Grinshtejn, I.L.; Savel'eva, G.O.

    1987-01-01

    New method of atomic-absorption analysis in a graphite furnace with the metallic collector-ballast (tungsten were) is suggested. It enables to widen the number of analyzed objects of liquid products wetting readily graphite and metals. It is shown that application of metallic collector-ballast enables to improve sensitivity and reproducibility of analysis, increase the volume of dosed samples as well as to suppress effectively the influence of excess of mineral and organic substrate on results of atomic-absorption analysis of several elements, including Cd, Sr, In, Te

  8. Wave-packet continuum-discretization approach to ion-atom collisions including rearrangement: Application to differential ionization in proton-hydrogen scattering

    Science.gov (United States)

    Abdurakhmanov, I. B.; Bailey, J. J.; Kadyrov, A. S.; Bray, I.

    2018-03-01

    In this work, we develop a wave-packet continuum-discretization approach to ion-atom collisions that includes rearrangement processes. The total scattering wave function is expanded using a two-center basis built from wave-packet pseudostates. The exact three-body Schrödinger equation is converted into coupled-channel differential equations for time-dependent expansion coefficients. In the asymptotic region these time-dependent coefficients represent transition amplitudes for all processes including elastic scattering, excitation, ionization, and electron capture. The wave-packet continuum-discretization approach is ideal for differential ionization studies as it allows one to generate pseudostates with arbitrary energies and distribution. The approach is used to calculate the double differential cross section for ionization in proton collisions with atomic hydrogen. Overall good agreement with experiment is obtained for all considered cases.

  9. A COMPARISON OF A SPECTROPHOTOMETRIC (QUERCETIN) METHOD AND AN ATOMIC-ABSORPTION METHOD FOR DETERMINATION OF TIN IN FOOD

    DEFF Research Database (Denmark)

    Engberg, Å

    1973-01-01

    Procedures for the determination of tin in food, which involve a spectrophotometric method (with the quercetin-tin complex) and an atomic-absorption method, are described. The precision of the complete methods and of the individual analytical steps required is evaluated, and the parameters...

  10. Code ATOM for calculation of atomic characteristics

    International Nuclear Information System (INIS)

    Vainshtein, L.A.

    1990-01-01

    In applying atomic physics to problems of plasma diagnostics, it is necessary to determine some atomic characteristics, including energies and transition probabilities, for very many atoms and ions. Development of general codes for calculation of many types of atomic characteristics has been based on general but comparatively simple approximate methods. The program ATOM represents an attempt at effective use of such a general code. This report gives a brief description of the methods used, and the possibilities of and limitations to the code are discussed. Characteristics of the following processes can be calculated by ATOM: radiative transitions between discrete levels, radiative ionization and recombination, collisional excitation and ionization by electron impact, collisional excitation and ionization by point heavy particle (Born approximation only), dielectronic recombination, and autoionization. ATOM explores Born (for z=1) or Coulomb-Born (for z>1) approximations. In both cases exchange and normalization can be included. (N.K.)

  11. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  12. An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Yuan; Yang, Yonggang; Xiao, Liantuan; Jia, Suotang [Shanxi University, Taiyuan (China)

    2017-02-15

    We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.

  13. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif

    2009-01-01

    The effective atomic numbers Z(eff) of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z(eff) is given a new meaning by using a modern database of photon interaction cro...

  14. Reaction mechanism of oxygen atoms with unsaturated hydrocarbons by the crossed molecular beams method

    Energy Technology Data Exchange (ETDEWEB)

    Buss, R.J.; Baseman, R.J.; Guozhong, H.; Lee, Y.T.

    1982-04-01

    From a series of studies of the reaction of oxygen atoms with unsaturated hydrocarbons using the crossed molecular beam method, the dominant reaction mechanisms were found to be the simple substitution reactions with oxygen atoms replacing H, Cl, Br atom or alkyl groups. Complication due to secondary reaction was avoided by carrying out experiments under single collisions and observing primary products directly. Primary products were identified by measuring the angular and velocity distributions of products at all the mass numbers which could be detected by the mass spectrometer, and from comparison of these distributions, applying the requirement of energy and momentum conservation.

  15. The generalized sturmian method for calculating spectra of atoms and ions

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales

    2003-01-01

    The properties of generalized Sturmian basis sets are reviewed, and functions of this type are used to perform direct configuration interaction calculations on the spectra of atoms and ions. Singlet excited states calculated in this way show good agreement with experimentally measured spectra. When...... the generalized Sturmian method is applied to atoms, the configurations are constructed from hydrogenlike atomic orbitals with an effective charge which is characteristic of the configuration. Thus, orthonormality between the orbitals of different configurations cannot be assumed, and the generalized Slater...

  16. Reaction Mechanism of Oxygen Atoms with Unsaturated Hydrocarbons by the Crossed-Molecular-Beams Method

    Science.gov (United States)

    Buss, R. J.; Baseman, R. J.; Guozhong, H.; Lee, Y. T.

    1982-04-01

    From a series of studies of the reaction of oxygen atoms with unsaturated hydrocarbons using the crossed molecular beam method, the dominant reaction mechanisms were found to be the simple substitution reactions with oxygen atoms replacing H, Cl, Br atom or alkyl groups. Complication due to secondary reaction was avoided by carrying out experiments under single collisions and observing primary products directly. Primary products were identified by measuring the angular and velocity distributions of products at all the mass numbers which could be detected by the mass spectrometer, and from comparison of these distributions, applying the requirement of energy and momentum conservation.

  17. Additivity methods for prediction of thermochemical properties. The Laidler method revisited. 2. Hydrocarbons including substituted cyclic compounds

    International Nuclear Information System (INIS)

    Santos, Rui C.; Leal, Joao P.; Martinho Simoes, Jose A.

    2009-01-01

    A revised parameterization of the extended Laidler method for predicting standard molar enthalpies of atomization and standard molar enthalpies of formation at T = 298.15 K for several families of hydrocarbons (alkanes, alkenes, alkynes, polyenes, poly-ynes, cycloalkanes, substituted cycloalkanes, cycloalkenes, substituted cycloalkenes, benzene derivatives, and bi and polyphenyls) is presented. Data for a total of 265 gas-phase and 242 liquid-phase compounds were used for the calculation of the parameters. Comparison of the experimental values with those obtained using the additive scheme led to an average absolute difference of 0.73 kJ . mol -1 for the gas-phase standard molar enthalpy of formation and 0.79 kJ . mol -1 for the liquid-phase standard molar enthalpy of formation. The database used to establish the parameters was carefully reviewed by using, whenever possible, the original publications. A worksheet to simplify the calculation of standard molar enthalpies of formation and standard molar enthalpies of atomization at T = 298.15 K based on the extended Laidler parameters defined in this paper is provided as supplementary material.

  18. Systems and Methods for Fabricating Structures Including Metallic Glass-Based Materials Using Low Pressure Casting

    Science.gov (United States)

    Hofmann, Douglas C. (Inventor); Kennett, Andrew (Inventor)

    2018-01-01

    Systems and methods to fabricate objects including metallic glass-based materials using low-pressure casting techniques are described. In one embodiment, a method of fabricating an object that includes a metallic glass-based material includes: introducing molten alloy into a mold cavity defined by a mold using a low enough pressure such that the molten alloy does not conform to features of the mold cavity that are smaller than 100 microns; and cooling the molten alloy such that it solidifies, the solid including a metallic glass-based material.

  19. Speciation and detection of arsenic in aqueous samples: A review of recent progress in non-atomic spectrometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Jian [State Key Laboratory of Marine Environmental Science, College of the Environment and Ecology, Xiamen University, Xiamen 361102 (China); Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States); Sengupta, Mrinal K. [Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States); Thermo Fisher Scientific, Dionex Products, 445 Lakeside Drive, Sunnyvale, CA, 94085 (United States); Yuan, Dongxing [State Key Laboratory of Marine Environmental Science, College of the Environment and Ecology, Xiamen University, Xiamen 361102 (China); Dasgupta, Purnendu K., E-mail: Dasgupta@uta.edu [Department of Chemistry and Biochemistry, University of Texas, 700 Planetarium Place, Arlington, TX 76019 (United States)

    2014-06-01

    Highlights: • Compilation of principal official documents and major review articles, including the toxicology and chemistry of As. • Review of non-atomic spectrometric methods for speciation and detection of arsenic in aqueous samples (2005–2013) of the performance of field-usable methods. - Abstract: Inorganic arsenic (As) displays extreme toxicity and is a class A human carcinogen. It is of interest to both analytical chemists and environmental scientists. Facile and sensitive determination of As and knowledge of the speciation of forms of As in aqueous samples are vitally important. Nearly every nation has relevant official regulations on permissible limits of drinking water As content. The size of the literature on As is therefore formidable. The heart of this review consists of two tables: one is a compilation of principal official documents and major review articles, including the toxicology and chemistry of As. This includes comprehensive official compendia on As speciation, sample treatment, recommended procedures for the determination of As in specific sample matrices with specific analytical instrument(s), procedures for multi-element (including As) speciation and analysis, and prior comprehensive reviews on arsenic analysis. The second table focuses on the recent literature (2005–2013, the coverage for 2013 is incomplete) on As measurement in aqueous matrices. Recent As speciation and analysis methods based on spectrometric and electrochemical methods, inductively coupled plasma-mass spectrometry, neutron activation analysis and biosensors are summarized. We have deliberately excluded atomic optical spectrometric techniques (atomic absorption, atomic fluorescence, inductively coupled plasma-optical emission spectrometry) not because they are not important (in fact the majority of arsenic determinations are possibly carried out by one of these techniques) but because these methods are sufficiently mature and little meaningful innovation has been

  20. Speciation and detection of arsenic in aqueous samples: A review of recent progress in non-atomic spectrometric methods

    International Nuclear Information System (INIS)

    Ma, Jian; Sengupta, Mrinal K.; Yuan, Dongxing; Dasgupta, Purnendu K.

    2014-01-01

    Highlights: • Compilation of principal official documents and major review articles, including the toxicology and chemistry of As. • Review of non-atomic spectrometric methods for speciation and detection of arsenic in aqueous samples (2005–2013) of the performance of field-usable methods. - Abstract: Inorganic arsenic (As) displays extreme toxicity and is a class A human carcinogen. It is of interest to both analytical chemists and environmental scientists. Facile and sensitive determination of As and knowledge of the speciation of forms of As in aqueous samples are vitally important. Nearly every nation has relevant official regulations on permissible limits of drinking water As content. The size of the literature on As is therefore formidable. The heart of this review consists of two tables: one is a compilation of principal official documents and major review articles, including the toxicology and chemistry of As. This includes comprehensive official compendia on As speciation, sample treatment, recommended procedures for the determination of As in specific sample matrices with specific analytical instrument(s), procedures for multi-element (including As) speciation and analysis, and prior comprehensive reviews on arsenic analysis. The second table focuses on the recent literature (2005–2013, the coverage for 2013 is incomplete) on As measurement in aqueous matrices. Recent As speciation and analysis methods based on spectrometric and electrochemical methods, inductively coupled plasma-mass spectrometry, neutron activation analysis and biosensors are summarized. We have deliberately excluded atomic optical spectrometric techniques (atomic absorption, atomic fluorescence, inductively coupled plasma-optical emission spectrometry) not because they are not important (in fact the majority of arsenic determinations are possibly carried out by one of these techniques) but because these methods are sufficiently mature and little meaningful innovation has been

  1. 2D-PES/XAS method for atomic-layer-resolved magnetic structure analysis

    International Nuclear Information System (INIS)

    Matsui, F.; Daimon, H.; Matsushita, T.; Guo, F.Z.

    2008-01-01

    Photoelectron and Auger electron angular distributions from a localized core level provide information on atomic configurations. Forward-focusing peaks indicate the directions of atoms surrounding the excited atom. X-ray absorption fine structure and X-ray magnetic circular dichroism measurements by Auger electron yield detection on the other hand are excellent methods for studying of the electronic and magnetic structures of surfaces, adsorbates, and thin films. However, all the information from atoms within the electron mean-free-path region is averaged into the obtained spectra. Here, we introduce a new method of X-ray absorption spectroscopy (XAS) combined with measurements of Auger electron angular distribution using a display-type analyzer. Taking advantage of the forward-focusing peak as an excellent element- and site-selective probe, 2D-XAS enables direct access to the individual electronic and magnetic structures of each atomic layer. This method was applied to studying the electronic and magnetic structures of Ni thin film at atomic level. (author)

  2. Atomic and nuclear methods in fossil energy research

    International Nuclear Information System (INIS)

    Filby, R.H.; Carpenter, B.S.; Ragaini, R.C.

    1982-01-01

    This book presents information on the following topics: analysis of oil shale products and effluents using a multitechnique approach; nuclear methods for trace elements in petroleum and petroleum products; uranium content of petroleum by fission; fast neutron activation analysis of fossil fuels and liquefaction products; determination of trace element forms in solvent refined coal products; an automated multidetector system for instrumental neutron activation analysis of geological and environmental materials; on-line nuclear analysis of coal and its uses; investigation of coal hydrogenation using deuterium as an isotopic tracer; the natural permeability reduction in porous media due to the presence of kaolinite; the application of photon induced x-ray fluorescence for the simultaneous determinations of cobalt, nickel and molybdenum in hydrodesulfurization catalysts; and applications of nuclear magnetic resonance of oil shale evaluation and processing

  3. A method for the computation of turbulent polymeric liquids including hydrodynamic interactions and chain entanglements

    Energy Technology Data Exchange (ETDEWEB)

    Kivotides, Demosthenes, E-mail: demosthenes.kivotides@strath.ac.uk

    2017-02-12

    An asymptotically exact method for the direct computation of turbulent polymeric liquids that includes (a) fully resolved, creeping microflow fields due to hydrodynamic interactions between chains, (b) exact account of (subfilter) residual stresses, (c) polymer Brownian motion, and (d) direct calculation of chain entanglements, is formulated. Although developed in the context of polymeric fluids, the method is equally applicable to turbulent colloidal dispersions and aerosols. - Highlights: • An asymptotically exact method for the computation of polymer and colloidal fluids is developed. • The method is valid for all flow inertia and all polymer volume fractions. • The method models entanglements and hydrodynamic interactions between polymer chains.

  4. Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features

    Science.gov (United States)

    Nakatsuji, Hiroshi; Nakashima, Hiroyuki

    2015-02-01

    The free-complement (FC) method is a general method for solving the Schrödinger equation (SE): The produced wave function has the potentially exact structure as the solution of the Schrödinger equation. The variables included are determined either by using the variational principle (FC-VP) or by imposing the local Schrödinger equations (FC-LSE) at the chosen set of the sampling points. The latter method, referred to as the local Schrödinger equation (LSE) method, is integral-free and therefore applicable to any atom and molecule. The purpose of this paper is to formulate the basic theories of the LSE method and explain their basic features. First, we formulate three variants of the LSE method, the AB, HS, and HTQ methods, and explain their properties. Then, the natures of the LSE methods are clarified in some detail using the simple examples of the hydrogen atom and the Hooke's atom. Finally, the ideas obtained in this study are applied to solving the SE of the helium atom highly accurately with the FC-LSE method. The results are very encouraging: we could get the world's most accurate energy of the helium atom within the sampling-type methodologies, which is comparable to those obtained with the FC-VP method. Thus, the FC-LSE method is an easy and yet a powerful integral-free method for solving the Schrödinger equation of general atoms and molecules.

  5. Development of calculation method for one-dimensional kinetic analysis in fission reactors, including feedback effects

    International Nuclear Information System (INIS)

    Paixao, S.B.; Marzo, M.A.S.; Alvim, A.C.M.

    1986-01-01

    The calculation method used in WIGLE code is studied. Because of the non availability of such a praiseworthy solution, expounding the method minutely has been tried. This developed method has been applied for the solution of the one-dimensional, two-group, diffusion equations in slab, axial analysis, including non-boiling heat transfer, accountig for feedback. A steady-state program (CITER-1D), written in FORTRAN 4, has been implemented, providing excellent results, ratifying the developed work quality. (Author) [pt

  6. Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

    KAUST Repository

    Bakr, Osman M.

    2017-03-02

    Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making organometallic halide perovskite monocrystalline film, and the like.

  7. Injection locking method for Raman beams in atom interferometer

    Science.gov (United States)

    Zi, Fei; Deng, Jianing; Zeng, Daji; Li, Tong; Sun, Mingli; Zhang, Xian; Huang, Kaikai; Lu, Xuanhui

    2018-03-01

    We present a novel method to generate two phase-locked beams with a frequency offset of 6.834 GHz. The output of the master laser is firstly modulated by an electric optical modulator (EOM), and then further injected into an Extended Cavity Diode Lasers (ECDL) which is used to filter out the unwanted mode and amplify the laser power. By locking to the first-order lower sideband of the modulated master laser, the average variance of the phase fluctuations is 5.6 x 10-3 rad2 , which implies phase coherence of 99.44% between the master laser and the slave ECDL. The line width of the beat notes is less than 1Hz. For the long term stability, with the delicate design of the electronic controller in ECDL, the phase coherence of the two laser beams can be stabilized over 200 hours without any adjustment. The Raman system is applicable for gravity detection with a preliminary sensitivity Δg/g of 4.5 x 10-7 for interrogation time of 1500 s.

  8. A method to acquire CT organ dose map using OSL dosimeters and ATOM anthropomorphic phantoms

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Da; Li, Xinhua; Liu, Bob [Division of Diagnostic Imaging Physics and Webster Center for Advanced Research and Education in Radiation, Department of Radiology, Massachusetts General Hospital, Boston, Massachusetts 02114 (United States); Gao, Yiming; Xu, X. George [Nuclear Engineering Program, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States)

    2013-08-15

    Purpose: To present the design and procedure of an experimental method for acquiring densely sampled organ dose map for CT applications, based on optically stimulated luminescence (OSL) dosimeters “nanoDots” and standard ATOM anthropomorphic phantoms; and to provide the results of applying the method—a dose data set with good statistics for the comparison with Monte Carlo simulation result in the future.Methods: A standard ATOM phantom has densely located holes (in 3 × 3 cm or 1.5 × 1.5 cm grids), which are too small (5 mm in diameter) to host many types of dosimeters, including the nanoDots. The authors modified the conventional way in which nanoDots are used, by removing the OSL disks from the holders before inserting them inside a standard ATOM phantom for dose measurements. The authors solved three technical difficulties introduced by this modification: (1) energy dependent dose calibration for raw OSL readings; (2) influence of the brief background exposure of OSL disks to dimmed room light; (3) correct pairing between the dose readings and measurement locations. The authors acquired 100 dose measurements at various positions in the phantom, which was scanned using a clinical chest protocol with both angular and z-axis tube current modulations.Results: Dose calibration was performed according to the beam qualities inside the phantom as determined from an established Monte Carlo model of the scanner. The influence of the brief exposure to dimmed room light was evaluated and deemed negligible. Pairing between the OSL readings and measurement locations was ensured by the experimental design. The organ doses measured for a routine adult chest scan protocol ranged from 9.4 to 18.8 mGy, depending on the composition, location, and surrounding anatomy of the organs. The dose distribution across different slices of the phantom strongly depended on the z-axis mA modulation. In the same slice, doses to the soft tissues other than the spinal cord demonstrated

  9. A method to acquire CT organ dose map using OSL dosimeters and ATOM anthropomorphic phantoms

    International Nuclear Information System (INIS)

    Zhang, Da; Li, Xinhua; Liu, Bob; Gao, Yiming; Xu, X. George

    2013-01-01

    Purpose: To present the design and procedure of an experimental method for acquiring densely sampled organ dose map for CT applications, based on optically stimulated luminescence (OSL) dosimeters “nanoDots” and standard ATOM anthropomorphic phantoms; and to provide the results of applying the method—a dose data set with good statistics for the comparison with Monte Carlo simulation result in the future.Methods: A standard ATOM phantom has densely located holes (in 3 × 3 cm or 1.5 × 1.5 cm grids), which are too small (5 mm in diameter) to host many types of dosimeters, including the nanoDots. The authors modified the conventional way in which nanoDots are used, by removing the OSL disks from the holders before inserting them inside a standard ATOM phantom for dose measurements. The authors solved three technical difficulties introduced by this modification: (1) energy dependent dose calibration for raw OSL readings; (2) influence of the brief background exposure of OSL disks to dimmed room light; (3) correct pairing between the dose readings and measurement locations. The authors acquired 100 dose measurements at various positions in the phantom, which was scanned using a clinical chest protocol with both angular and z-axis tube current modulations.Results: Dose calibration was performed according to the beam qualities inside the phantom as determined from an established Monte Carlo model of the scanner. The influence of the brief exposure to dimmed room light was evaluated and deemed negligible. Pairing between the OSL readings and measurement locations was ensured by the experimental design. The organ doses measured for a routine adult chest scan protocol ranged from 9.4 to 18.8 mGy, depending on the composition, location, and surrounding anatomy of the organs. The dose distribution across different slices of the phantom strongly depended on the z-axis mA modulation. In the same slice, doses to the soft tissues other than the spinal cord demonstrated

  10. Determination of trace amounts of cadmium in sea water by a flameless atomic absorption method

    International Nuclear Information System (INIS)

    Yamazoe, Seigo; Oshima, Shozo

    1975-01-01

    Determination of trace amounts of cadmium in sea water has been developed by a flameless atomic absorption method using a carbon rod atomizer. Sea water is diluted with isopropyl alcohol and the white salt formed is removed by filtration, then the filtrate is fed to the instrument as a sample for measurement. A complete separation of the salt is not needed in this pre-treatment. The effect of the residual salt can be avoided by separating the atomic absorption of cadmium and the molecular absorption of the residual salt by means of controlling the temperature and the time of ashing and atomization of the sample in the carbon rod. The repeatability and the accuracy are 2.0--8.5% in the coefficient of variation and 0.8--5.3% respectively. (auth.)

  11. Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method.

    Science.gov (United States)

    Jara-Cortés, Jesús; Hernández-Trujillo, Jesús

    2018-07-05

    A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in the theory. In particular, the CC interaction energies between bonded atoms allow to rationalize the energetic stabilization associated with the bond length alternation in conjugated polyenes. This approach also provides support to Clar's sextet rules devised for aromatic systems. In addition, the H⋯H bonding found in some of the aromatic molecules studied was of an attractive nature, according to the stabilizing exchange interaction between the bonded H atoms. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  12. Optimization of parameters for the extended Hueckel method starting from ab-initio atomic calculations

    International Nuclear Information System (INIS)

    Branda, M.M.; Ferullo, R.; Castellani, N.J.

    1990-01-01

    The application of an atomic Hartree-Fock-Slater method is exposed in the present work for the simultaneous obtainment of all parameters used in the extended Hueckel method with charge interaction (IEH): The diagonal elements of the Hamiltonian, the constants of the quadratic relation between. (Author). 16 refs., 3 tabs

  13. Effective linear two-body method for many-body problems in atomic and nuclear physics

    International Nuclear Information System (INIS)

    Kim, Y.E.; Zubarev, A.L.

    2000-01-01

    We present an equivalent linear two-body method for the many body problem, which is based on an approximate reduction of the many-body Schroedinger equation by the use of a variational principle. The method is applied to several problems in atomic and nuclear physics. (author)

  14. Radiotracer investigation of the cold-vapour atomic absorption method of analysis for trace mercury

    International Nuclear Information System (INIS)

    Stuart, D.C.

    1978-01-01

    Because of certain problems found in application of the atomic absorption method for trace analysis of mercury, a careful check of the procedures used was undertaken, with radiotracer mercury to facilitate the investigation. The results obtained, in conjunction with those of sample ashing procedures, indicate that the method is less straightforward than its simplicity suggests. (Auth.)

  15. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

    This book presents reviews by leading experts in the field covering areas of research at the forefront of atomic spectroscopy. Topics considered include the k ordering of atomic structure, multiconfiguration Hartree-Fock calculations for complex atoms, new methods in high-resolution laser spectroscopy, resonance ionization spectroscopy (inert atom detection), trapped ion spectroscopy, high-magnetic-field atomic physics, the effects of magnetic and electric fields on highly excited atoms, x rays from superheavy collision systems, recoil ion spectroscopy with heavy ions, investigations of superheavy quasi-atoms via spectroscopy of electron rays and positrons, impact ionization by fast projectiles, and amplitudes and state parameters from ion- and atom-atom excitation processes

  16. 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.

  17. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Manohara, S. R.; Hanagodimath, S. M.; Gerward, L. [Department of Physics, Gulbarga University, Gulbarga, Karnataka 585 106 (India); Department of Physics, Technical University of Denmark, Lyngby DK-2800 (Denmark)

    2009-01-15

    The effective atomic numbers Z{sub eff} of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z{sub eff} is given a new meaning by using a modern database of photon interaction cross sections (WinXCom). The results of the two methods are compared and discussed. It is shown that for all biomolecules the direct method gives larger values of Z{sub eff} than the interpolation method, in particular at low energies (1-100 keV) At medium energies (0.1-5 MeV), Z{sub eff} for both methods is about constant and equal to the mean atomic number of the material. Wherever possible, the calculated values of Z{sub eff} are compared with experimental data.

  18. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    International Nuclear Information System (INIS)

    Manohara, S. R.; Hanagodimath, S. M.; Gerward, L.

    2009-01-01

    The effective atomic numbers Z eff of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z eff is given a new meaning by using a modern database of photon interaction cross sections (WinXCom). The results of the two methods are compared and discussed. It is shown that for all biomolecules the direct method gives larger values of Z eff than the interpolation method, in particular at low energies (1-100 keV) At medium energies (0.1-5 MeV), Z eff for both methods is about constant and equal to the mean atomic number of the material. Wherever possible, the calculated values of Z eff are compared with experimental data.

  19. Force measuring valve assemblies, systems including such valve assemblies and related methods

    Science.gov (United States)

    DeWall, Kevin George [Pocatello, ID; Garcia, Humberto Enrique [Idaho Falls, ID; McKellar, Michael George [Idaho Falls, ID

    2012-04-17

    Methods of evaluating a fluid condition may include stroking a valve member and measuring a force acting on the valve member during the stroke. Methods of evaluating a fluid condition may include measuring a force acting on a valve member in the presence of fluid flow over a period of time and evaluating at least one of the frequency of changes in the measured force over the period of time and the magnitude of the changes in the measured force over the period of time to identify the presence of an anomaly in a fluid flow and, optionally, its estimated location. Methods of evaluating a valve condition may include directing a fluid flow through a valve while stroking a valve member, measuring a force acting on the valve member during the stroke, and comparing the measured force to a reference force. Valve assemblies and related systems are also disclosed.

  20. Atom-to-continuum methods for gaining a fundamental understanding of fracture.

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, David Lynn (Georgia Institute of Technology, Atlanta, GA); Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A.; Belytschko, Ted. (Northwestern University, Evanston, IL); Zhou, Xiao Wang; Lloyd, Jeffrey T. (Georgia Institute of Technology, Atlanta, GA); Oswald, Jay (Northwestern University, Evanston, IL); Delph, Terry J. (Lehigh University, Bethlehem, PA); Kimmer, Christopher J. (Indiana University Southeast, New Albany, IN)

    2011-08-01

    This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate

  1. Electrode assemblies, plasma apparatuses and systems including electrode assemblies, and methods for generating plasma

    Science.gov (United States)

    Kong, Peter C; Grandy, Jon D; Detering, Brent A; Zuck, Larry D

    2013-09-17

    Electrode assemblies for plasma reactors include a structure or device for constraining an arc endpoint to a selected area or region on an electrode. In some embodiments, the structure or device may comprise one or more insulating members covering a portion of an electrode. In additional embodiments, the structure or device may provide a magnetic field configured to control a location of an arc endpoint on the electrode. Plasma generating modules, apparatus, and systems include such electrode assemblies. Methods for generating a plasma include covering at least a portion of a surface of an electrode with an electrically insulating member to constrain a location of an arc endpoint on the electrode. Additional methods for generating a plasma include generating a magnetic field to constrain a location of an arc endpoint on an electrode.

  2. The development of high-resolution spectroscopic methods and their use in atomic structure studies

    International Nuclear Information System (INIS)

    Poulsen, O.

    1984-01-01

    This thesis discusses work performed during the last nine years in the field of atomic spectroscopy. Several high-resolution techniques, ranging from quantum beats, level crossings, rf-laser double resonances to nonlinear field atom interactions, have been employed. In particular, these methods have been adopted and developed to deal with fast accelerated atomic or ionic beams, allowing studies of problems in atomic-structure theory. Fine- and hyperfine-structure determinations in the He I and Li I isoelectronic sequences, in 51 V I, and in 235 U I, II have permitted a detailed comparison with ab initio calculations, demonstrating the change in problems when going towards heavier elements or higher ionization stage. The last part of the thesis is concerned with the fundamental question of obtaining very high optical resolution in the interaction between a fast accelerated atom or ion beam and a laser field, this problem being the core in the continuing development of atomic spectroscopy necessary to challenge the more precise and sophisticated theories advanced. (Auth.)

  3. Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.

    Science.gov (United States)

    Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae

    2017-11-29

    To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.

  4. Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

    Directory of Open Access Journals (Sweden)

    Thomas Gomez

    2018-04-01

    Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.

  5. Including mixed methods research in systematic reviews: Examples from qualitative syntheses in TB and malaria control

    Science.gov (United States)

    2012-01-01

    Background Health policy makers now have access to a greater number and variety of systematic reviews to inform different stages in the policy making process, including reviews of qualitative research. The inclusion of mixed methods studies in systematic reviews is increasing, but these studies pose particular challenges to methods of review. This article examines the quality of the reporting of mixed methods and qualitative-only studies. Methods We used two completed systematic reviews to generate a sample of qualitative studies and mixed method studies in order to make an assessment of how the quality of reporting and rigor of qualitative-only studies compares with that of mixed-methods studies. Results Overall, the reporting of qualitative studies in our sample was consistently better when compared with the reporting of mixed methods studies. We found that mixed methods studies are less likely to provide a description of the research conduct or qualitative data analysis procedures and less likely to be judged credible or provide rich data and thick description compared with standalone qualitative studies. Our time-related analysis shows that for both types of study, papers published since 2003 are more likely to report on the study context, describe analysis procedures, and be judged credible and provide rich data. However, the reporting of other aspects of research conduct (i.e. descriptions of the research question, the sampling strategy, and data collection methods) in mixed methods studies does not appear to have improved over time. Conclusions Mixed methods research makes an important contribution to health research in general, and could make a more substantial contribution to systematic reviews. Through our careful analysis of the quality of reporting of mixed methods and qualitative-only research, we have identified areas that deserve more attention in the conduct and reporting of mixed methods research. PMID:22545681

  6. A novel technique for including surface tension in PLIC-VOF methods

    Energy Technology Data Exchange (ETDEWEB)

    Meier, M.; Yadigaroglu, G. [Swiss Federal Institute of Technology, Nuclear Engineering Lab. ETH-Zentrum, CLT, Zurich (Switzerland); Smith, B. [Paul Scherrer Inst. (PSI), Villigen (Switzerland). Lab. for Thermal-Hydraulics

    2002-02-01

    Various versions of Volume-of-Fluid (VOF) methods have been used successfully for the numerical simulation of gas-liquid flows with an explicit tracking of the phase interface. Of these, Piecewise-Linear Interface Construction (PLIC-VOF) appears as a fairly accurate, although somewhat more involved variant. Including effects due to surface tension remains a problem, however. The most prominent methods, Continuum Surface Force (CSF) of Brackbill et al. and the method of Zaleski and co-workers (both referenced later), both induce spurious or 'parasitic' currents, and only moderate accuracy in regards to determining the curvature. We present here a new method to determine curvature accurately using an estimator function, which is tuned with a least-squares-fit against reference data. Furthermore, we show how spurious currents may be drastically reduced using the reconstructed interfaces from the PLIC-VOF method. (authors)

  7. Electrochemical preconcentration and hydride generation methods for trace determination of selenium by atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Bye, R.

    1986-01-01

    The use of atomic absorption spectrometry in combination with two different preconcentration/separation techniques for the determination of trace concentrations of selenium is described. Electrochemical preconcentration onto a platinum electrode with a subsequent atomization of selenium is discussed briefly. Several parameters are considered such as the presence of depolarizers, and the temperature of the electrolyzed solutions. Special attention is payed to the efficiency of the atomization step, and a method to improve this is proposed. Applications of the technique to real samples are also reported. Secondly, the separation of the selenium as the volatile selenium hydride from the sample solution is considered. Several papers in this thesis deal with commonly occurring interferants as nickel and copper and with ways of minimizing or avoiding the interferring effects, whereas other papers relate to more theoretical aspects of the hydride generation process. New methods for the determination of selenium in technical samples with high contents of nickel and copper are also presented

  8. Comparison of different methods to include recycling in LCAs of aluminium cans and disposable polystyrene cups.

    Science.gov (United States)

    van der Harst, Eugenie; Potting, José; Kroeze, Carolien

    2016-02-01

    Many methods have been reported and used to include recycling in life cycle assessments (LCAs). This paper evaluates six widely used methods: three substitution methods (i.e. substitution based on equal quality, a correction factor, and alternative material), allocation based on the number of recycling loops, the recycled-content method, and the equal-share method. These six methods were first compared, with an assumed hypothetical 100% recycling rate, for an aluminium can and a disposable polystyrene (PS) cup. The substitution and recycled-content method were next applied with actual rates for recycling, incineration and landfilling for both product systems in selected countries. The six methods differ in their approaches to credit recycling. The three substitution methods stimulate the recyclability of the product and assign credits for the obtained recycled material. The choice to either apply a correction factor, or to account for alternative substituted material has a considerable influence on the LCA results, and is debatable. Nevertheless, we prefer incorporating quality reduction of the recycled material by either a correction factor or an alternative substituted material over simply ignoring quality loss. The allocation-on-number-of-recycling-loops method focusses on the life expectancy of material itself, rather than on a specific separate product. The recycled-content method stimulates the use of recycled material, i.e. credits the use of recycled material in products and ignores the recyclability of the products. The equal-share method is a compromise between the substitution methods and the recycled-content method. The results for the aluminium can follow the underlying philosophies of the methods. The results for the PS cup are additionally influenced by the correction factor or credits for the alternative material accounting for the drop in PS quality, the waste treatment management (recycling rate, incineration rate, landfilling rate), and the

  9. Method to determine the sticking coefficient of precursor molecules in atomic layer deposition

    International Nuclear Information System (INIS)

    Rose, M.; Bartha, J.W.

    2009-01-01

    A method to determine the sticking coefficient of precursor molecules used in atomic layer deposition (ALD) will be introduced. The sticking coefficient is an interesting quantity for comparing different ALD processes and reactors but it cannot be observed easily. The method relies on free molecular flow in nanoscale cylindrical holes. The sticking coefficient is determined for tetrakis(dimethylamino)titanium in combination with ozone. The proposed method can be applied independent of the type of reactor, precursor delivery system and precursors.

  10. Development of a quantitative safety assessment method for nuclear I and C systems including human operators

    International Nuclear Information System (INIS)

    Kim, Man Cheol

    2004-02-01

    Conventional PSA (probabilistic safety analysis) is performed in the framework of event tree analysis and fault tree analysis. In conventional PSA, I and C systems and human operators are assumed to be independent for simplicity. But, the dependency of human operators on I and C systems and the dependency of I and C systems on human operators are gradually recognized to be significant. I believe that it is time to consider the interdependency between I and C systems and human operators in the framework of PSA. But, unfortunately it seems that we do not have appropriate methods for incorporating the interdependency between I and C systems and human operators in the framework of Pasa. Conventional human reliability analysis (HRA) methods are not developed to consider the interdependecy, and the modeling of the interdependency using conventional event tree analysis and fault tree analysis seem to be, event though is does not seem to be impossible, quite complex. To incorporate the interdependency between I and C systems and human operators, we need a new method for HRA and a new method for modeling the I and C systems, man-machine interface (MMI), and human operators for quantitative safety assessment. As a new method for modeling the I and C systems, MMI and human operators, I develop a new system reliability analysis method, reliability graph with general gates (RGGG), which can substitute conventional fault tree analysis. RGGG is an intuitive and easy-to-use method for system reliability analysis, while as powerful as conventional fault tree analysis. To demonstrate the usefulness of the RGGG method, it is applied to the reliability analysis of Digital Plant Protection System (DPPS), which is the actual plant protection system of Ulchin 5 and 6 nuclear power plants located in Republic of Korea. The latest version of the fault tree for DPPS, which is developed by the Integrated Safety Assessment team in Korea Atomic Energy Research Institute (KAERI), consists of 64

  11. Methods of using structures including catalytic materials disposed within porous zeolite materials to synthesize hydrocarbons

    Science.gov (United States)

    Rollins, Harry W [Idaho Falls, ID; Petkovic, Lucia M [Idaho Falls, ID; Ginosar, Daniel M [Idaho Falls, ID

    2011-02-01

    Catalytic structures include a catalytic material disposed within a zeolite material. The catalytic material may be capable of catalyzing a formation of methanol from carbon monoxide and/or carbon dioxide, and the zeolite material may be capable of catalyzing a formation of hydrocarbon molecules from methanol. The catalytic material may include copper and zinc oxide. The zeolite material may include a first plurality of pores substantially defined by a crystal structure of the zeolite material and a second plurality of pores dispersed throughout the zeolite material. Systems for synthesizing hydrocarbon molecules also include catalytic structures. Methods for synthesizing hydrocarbon molecules include contacting hydrogen and at least one of carbon monoxide and carbon dioxide with such catalytic structures. Catalytic structures are fabricated by forming a zeolite material at least partially around a template structure, removing the template structure, and introducing a catalytic material into the zeolite material.

  12. Including mixed methods research in systematic reviews: examples from qualitative syntheses in TB and malaria control.

    Science.gov (United States)

    Atkins, Salla; Launiala, Annika; Kagaha, Alexander; Smith, Helen

    2012-04-30

    Health policy makers now have access to a greater number and variety of systematic reviews to inform different stages in the policy making process, including reviews of qualitative research. The inclusion of mixed methods studies in systematic reviews is increasing, but these studies pose particular challenges to methods of review. This article examines the quality of the reporting of mixed methods and qualitative-only studies. We used two completed systematic reviews to generate a sample of qualitative studies and mixed method studies in order to make an assessment of how the quality of reporting and rigor of qualitative-only studies compares with that of mixed-methods studies. Overall, the reporting of qualitative studies in our sample was consistently better when compared with the reporting of mixed methods studies. We found that mixed methods studies are less likely to provide a description of the research conduct or qualitative data analysis procedures and less likely to be judged credible or provide rich data and thick description compared with standalone qualitative studies. Our time-related analysis shows that for both types of study, papers published since 2003 are more likely to report on the study context, describe analysis procedures, and be judged credible and provide rich data. However, the reporting of other aspects of research conduct (i.e. descriptions of the research question, the sampling strategy, and data collection methods) in mixed methods studies does not appear to have improved over time. Mixed methods research makes an important contribution to health research in general, and could make a more substantial contribution to systematic reviews. Through our careful analysis of the quality of reporting of mixed methods and qualitative-only research, we have identified areas that deserve more attention in the conduct and reporting of mixed methods research.

  13. Long-range dispersion interactions. III: Method for two homonuclear atoms

    International Nuclear Information System (INIS)

    Mitroy, J.; Zhang, J.-Y.

    2007-01-01

    A procedure for systematically evaluating the long-range dispersion interaction between two homonuclear atoms in arbitrary LS coupled states is outlined. The method is then used to generate dispersion coefficients for a number of the low-lying states of the Na and Mg dimers

  14. Primary Student Teachers' Ideas of Atoms and Molecules: Using Drawings as a Research Method

    Science.gov (United States)

    Ozden, Mustafa

    2009-01-01

    The purpose of this study is to reveal the primary student teachers' basic knowledge and misconceptions about atoms and molecules by use of a drawing method. Data collected from drawings of 92 primary student teachers at the second term of 2007-2008 educational period in Faculty of Education in Adiyaman University. The analysis of their drawings…

  15. Tungsten determination in heat resistant nickel-base-alloys by the method of atomic absorption

    International Nuclear Information System (INIS)

    Gregorczyk, S.; Wycislik, A.

    1980-01-01

    A method of atomic absorption was developed. It allows for the tungsten to be determined in heatresistant nickel-base-alloys within the range 0.01 to 7%. It consists in precipitating tungsten acid in the presence of alkaloids with its following decomposition by hydrofluoric acid in the teflon bomb. (author)

  16. An accurate conservative level set/ghost fluid method for simulating turbulent atomization

    International Nuclear Information System (INIS)

    Desjardins, Olivier; Moureau, Vincent; Pitsch, Heinz

    2008-01-01

    This paper presents a novel methodology for simulating incompressible two-phase flows by combining an improved version of the conservative level set technique introduced in [E. Olsson, G. Kreiss, A conservative level set method for two phase flow, J. Comput. Phys. 210 (2005) 225-246] with a ghost fluid approach. By employing a hyperbolic tangent level set function that is transported and re-initialized using fully conservative numerical schemes, mass conservation issues that are known to affect level set methods are greatly reduced. In order to improve the accuracy of the conservative level set method, high order numerical schemes are used. The overall robustness of the numerical approach is increased by computing the interface normals from a signed distance function reconstructed from the hyperbolic tangent level set by a fast marching method. The convergence of the curvature calculation is ensured by using a least squares reconstruction. The ghost fluid technique provides a way of handling the interfacial forces and large density jumps associated with two-phase flows with good accuracy, while avoiding artificial spreading of the interface. Since the proposed approach relies on partial differential equations, its implementation is straightforward in all coordinate systems, and it benefits from high parallel efficiency. The robustness and efficiency of the approach is further improved by using implicit schemes for the interface transport and re-initialization equations, as well as for the momentum solver. The performance of the method is assessed through both classical level set transport tests and simple two-phase flow examples including topology changes. It is then applied to simulate turbulent atomization of a liquid Diesel jet at Re=3000. The conservation errors associated with the accurate conservative level set technique are shown to remain small even for this complex case

  17. Surface diffusion and coverage effect of Li atom on graphene as studied by several density functional theory methods

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Zhi [Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Av. Universidad 2001, Col. Chamilpa, 62210 Cuernavaca, Morelos (Mexico); Contreras-Torres, Flavio F., E-mail: flavioc@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510 México, DF (Mexico); Jalbout, Abraham F.; Ramírez-Treviño, Alberto [Instituto Tecnológico de Estudios Superiores de Cajeme, Ciudad Obregon, Sonora (Mexico)

    2013-11-15

    The adsorption of Li atom on graphene is examined using density functional theory methods. Three different adsorption sites are considered, including the on top of a carbon atom (OT), on top of a C-C bond (Bri), and on top of a hexagon (Hol), as well as Li adsorbed at different coverage. The Hol site is found to be the most stable, followed by the Bri and OT sites. The order of stabilization is independent of coverage. The localization of Li–graphene interaction at all sites has reverse order with stabilization. The localization will cause different repulsive interaction between Li atoms which is believed to take responsibility for the difference between the charge transfer order and adsorption energy order of Li adsorption at all possible sites. Repulsive interaction also causes the decreasing of adsorption energies of Li at Hol site with increasing coverage, but the corresponding influence is bigger at low coverage range (0.020–0.056 monolayers) than that at high coverage range (0.056–0.250 monolayers). The trend of charge transfer and dipole moment with increasing coverage is also in agreement with that of adsorption energy. It is also found that the distance of Li above graphene will increase with increasing coverage, but a so-called “zigzag” curve appears, which exhibits an oscillatory behavior as a function of increasing coverage. The diffusion of Li atom on graphene is also studied. Li atom migrates from a Hol site to a neighboring Hol site through the Bri site between them is found to be the minimum energy path. Within the studied coverage range, the diffusion barrier decreases with increasing coverage which can be ascribed to the phenomenon of different repulsion interactions when Li atom adsorbs at different sites. The increasing coverage amplified the phenomenon.

  18. Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods

    Science.gov (United States)

    Alexander, Steven; Coldwell, R. L.

    2015-03-01

    The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.

  19. An indirect method for determining phosphorus in aluminium alloys by atomic-absorption spectrometry.

    Science.gov (United States)

    Bernal, J L; Del Nozal, M A; Deban, L; Aller, A J

    1981-07-01

    An indirect method is described for the determination of phosphorus in aluminium alloys. Ammonium molybdate is added to a solution of the aluminium alloy and the molybdophosphoric acid formed is selectively extracted into n-butyl acetate. The twelve molybdenum atoms associated with each phosphate ion are determined by direct atomic-absorption spectrometry with the n-butyl acetate phase in a nitrous oxide-acetylene flame, with measurement at 313.2 nm. The most suitable conditions have been established and the effect of other ions has been studied.

  20. Complete Tangent Stiffness for eXtended Finite Element Method by including crack growth parameters

    DEFF Research Database (Denmark)

    Mougaard, J.F.; Poulsen, P.N.; Nielsen, L.O.

    2013-01-01

    the crack geometry parameters, such as the crack length and the crack direction directly in the virtual work formulation. For efficiency, it is essential to obtain a complete tangent stiffness. A new method in this work is presented to include an incremental form the crack growth parameters on equal terms......The eXtended Finite Element Method (XFEM) is a useful tool for modeling the growth of discrete cracks in structures made of concrete and other quasi‐brittle and brittle materials. However, in a standard application of XFEM, the tangent stiffness is not complete. This is a result of not including...... with the degrees of freedom in the FEM‐equations. The complete tangential stiffness matrix is based on the virtual work together with the constitutive conditions at the crack tip. Introducing the crack growth parameters as direct unknowns, both equilibrium equations and the crack tip criterion can be handled...

  1. Study on modulation amplitude stabilization method for PEM based on FPGA in atomic magnetometer

    Science.gov (United States)

    Wang, Qinghua; Quan, Wei; Duan, Lihong

    2017-10-01

    Atomic magnetometer which uses atoms as sensitive elements have ultra-high precision and has wide applications in scientific researches. The photoelastic modulation method based on photoelastic modulator (PEM) is used in the atomic magnetometer to detect the small optical rotation angle of a linearly polarized light. However, the modulation amplitude of the PEM will drift due to the environmental factors, which reduces the precision and long-term stability of the atomic magnetometer. Consequently, stabilizing the PEM's modulation amplitude is essential to precision measurement. In this paper, a modulation amplitude stabilization method for PEM based on Field Programmable Gate Array (FPGA) is proposed. The designed control system contains an optical setup and an electrical part. The optical setup is used to measure the PEM's modulation amplitude. The FPGA chip, with the PID control algorithm implemented in it, is used as the electrical part's micro controller. The closed loop control method based on the photoelastic modulation detection system can directly measure the PEM's modulation amplitude in real time, without increasing the additional optical devices. In addition, the operating speed of the modulation amplitude stabilization control system can be greatly improved because of the FPGA's parallel computing feature, and the PID control algorithm ensures flexibility to meet different needs of the PEM's modulation amplitude set values. The Modelsim simulation results show the correctness of the PID control algorithm, and the long-term stability of the PEM's modulation amplitude reaches 0.35% in a 3-hour continuous measurement.

  2. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials.

    Science.gov (United States)

    Manz, Thomas A; Sholl, David S

    2011-12-13

    The partitioning of electron spin density among atoms in a material gives atomic spin moments (ASMs), which are important for understanding magnetic properties. We compare ASMs computed using different population analysis methods and introduce a method for computing density derived electrostatic and chemical (DDEC) ASMs. Bader and DDEC ASMs can be computed for periodic and nonperiodic materials with either collinear or noncollinear magnetism, while natural population analysis (NPA) ASMs can be computed for nonperiodic materials with collinear magnetism. Our results show Bader, DDEC, and (where applicable) NPA methods give similar ASMs, but different net atomic charges. Because they are optimized to reproduce both the magnetic field and the chemical states of atoms in a material, DDEC ASMs are especially suitable for constructing interaction potentials for atomistic simulations. We describe the computation of accurate ASMs for (a) a variety of systems using collinear and noncollinear spin DFT, (b) highly correlated materials (e.g., magnetite) using DFT+U, and (c) various spin states of ozone using coupled cluster expansions. The computed ASMs are in good agreement with available experimental results for a variety of periodic and nonperiodic materials. Examples considered include the antiferromagnetic metal organic framework Cu3(BTC)2, several ozone spin states, mono- and binuclear transition metal complexes, ferri- and ferro-magnetic solids (e.g., Fe3O4, Fe3Si), and simple molecular systems. We briefly discuss the theory of exchange-correlation functionals for studying noncollinear magnetism. A method for finding the ground state of systems with highly noncollinear magnetism is introduced. We use these methods to study the spin-orbit coupling potential energy surface of the single molecule magnet Fe4C40H52N4O12, which has highly noncollinear magnetism, and find that it contains unusual features that give a new interpretation to experimental data.

  3. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method

    DEFF Research Database (Denmark)

    Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter

    2014-01-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length s....... The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. © 2013 Wiley Periodicals, Inc....

  4. Earthquake analysis of structures including structure-soil interaction by a substructure method

    International Nuclear Information System (INIS)

    Chopra, A.K.; Guttierrez, J.A.

    1977-01-01

    A general substructure method for analysis of response of nuclear power plant structures to earthquake ground motion, including the effects of structure-soil interaction, is summarized. The method is applicable to complex structures idealized as finite element systems and the soil region treated as either a continuum, for example as a viscoelastic halfspace, or idealized as a finite element system. The halfspace idealization permits reliable analysis for sites where essentially similar soils extend to large depths and there is no rigid boundary such as soil-rock interface. For sites where layers of soft soil are underlain by rock at shallow depth, finite element idealization of the soil region is appropriate; in this case, the direct and substructure methods would lead to equivalent results but the latter provides the better alternative. Treating the free field motion directly as the earthquake input in the substructure method eliminates the deconvolution calculations and the related assumption -regarding type and direction of earthquake waves- required in the direct method. The substructure method is computationally efficient because the two substructures-the structure and the soil region- are analyzed separately; and, more important, it permits taking advantage of the important feature that response to earthquake ground motion is essentially contained in the lower few natural modes of vibration of the structure on fixed base. For sites where essentially similar soils extend to large depths and there is no obvious rigid boundary such as a soil-rock interface, numerical results for earthquake response of a nuclear reactor structure are presented to demonstrate that the commonly used finite element method may lead to unacceptable errors; but the substructure method leads to reliable results

  5. Method of the reduced-added Green function in the calculation of atomic polarizabilities

    International Nuclear Information System (INIS)

    Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.

    2005-01-01

    The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated

  6. Spine surgeon's kinematics during discectomy, part II: operating table height and visualization methods, including microscope.

    Science.gov (United States)

    Park, Jeong Yoon; Kim, Kyung Hyun; Kuh, Sung Uk; Chin, Dong Kyu; Kim, Keun Su; Cho, Yong Eun

    2014-05-01

    Surgeon spine angle during surgery was studied ergonomically and the kinematics of the surgeon's spine was related with musculoskeletal fatigue and pain. Spine angles varied depending on operation table height and visualization method, and in a previous paper we showed that the use of a loupe and a table height at the midpoint between the umbilicus and the sternum are optimal for reducing musculoskeletal loading. However, no studies have previously included a microscope as a possible visualization method. The objective of this study is to assess differences in surgeon spine angles depending on operating table height and visualization method, including microscope. We enrolled 18 experienced spine surgeons for this study, who each performed a discectomy using a spine surgery simulator. Three different methods were used to visualize the surgical field (naked eye, loupe, microscope) and three different operating table heights (anterior superior iliac spine, umbilicus, the midpoint between the umbilicus and the sternum) were studied. Whole spine angles were compared for three different views during the discectomy simulation: midline, ipsilateral, and contralateral. A 16-camera optoelectronic motion analysis system was used, and 16 markers were placed from the head to the pelvis. Lumbar lordosis, thoracic kyphosis, cervical lordosis, and occipital angle were compared between the different operating table heights and visualization methods as well as a natural standing position. Whole spine angles differed significantly depending on visualization method. All parameters were closer to natural standing values when discectomy was performed with a microscope, and there were no differences between the naked eye and the loupe. Whole spine angles were also found to differ from the natural standing position depending on operating table height, and became closer to natural standing position values as the operating table height increased, independent of the visualization method

  7. Earthquake analysis of structures including structure-soil interaction by a substructure method

    International Nuclear Information System (INIS)

    Chopra, A.K.; Guttierrez, J.A.

    1977-01-01

    A general substructure method for analysis of response of nuclear power plant structures to earthquake ground motion, including the effects of structure-soil interaction, is summarized. The method is applicable to complex structures idealized as finite element systems and the soil region treated as either a continuum, for example as a viscoelastic halfspace, or idealized as a finite element system. The halfspace idealization permits reliable analysis for sites where essentially similar soils extend to large depths and there is no rigid boundary such as soil-rock interface. For sites where layers of soft soil are underlain by rock at shallow depth, finite element idealization of the soil region is appropriate; in this case, the direct and substructure methods would lead to equivalent results but the latter provides the better alternative. Treating the free field motion directly as the earthquake input in the substructure eliminates the deconvolution calculations and the related assumption-regarding type and direction of earthquake waves-required in the direct method. (Auth.)

  8. Method and apparatus for controlling a powertrain system including a multi-mode transmission

    Science.gov (United States)

    Hessell, Steven M.; Morris, Robert L.; McGrogan, Sean W.; Heap, Anthony H.; Mendoza, Gil J.

    2015-09-08

    A powertrain including an engine and torque machines is configured to transfer torque through a multi-mode transmission to an output member. A method for controlling the powertrain includes employing a closed-loop speed control system to control torque commands for the torque machines in response to a desired input speed. Upon approaching a power limit of a power storage device transferring power to the torque machines, power limited torque commands are determined for the torque machines in response to the power limit and the closed-loop speed control system is employed to determine an engine torque command in response to the desired input speed and the power limited torque commands for the torque machines.

  9. Ultrafast atomic process in X-ray emission by using inner-shell ionization method for sodium and carbon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Moribayashi, Kengo; Sasaki, Akira; Tajima, Toshiki [Japan Atomic Energy Research Inst., Neyagawa, Osaka (Japan). Kansai Research Establishment

    1998-07-01

    An ultrafast inner-shell ionization process with X-ray emission stimulated by high-intensity short-pulse X-ray is studied. Carbon and sodium atoms are treated as target matter. It is shown that atomic processes of the target determine the necessary X-ray intensity for X-ray laser emission as well as the features of X-ray laser such as wavelength and duration time. The intensity also depends on the density of initial atoms. Furthermore, we show that as the intensity of X-ray source becomes high, the multi-inner-shell ionization predominates, leading to the formation of hollow atoms. As the density of hollow atoms is increased by the pumping X-ray power, the emission of X-rays is not only of significance for high brightness X-ray measurement but also is good for X-ray lasing. New classes of experiments of pump X-ray probe and X-ray laser are suggested. (author)

  10. Determination of Calcium in Cereal with Flame Atomic Absorption Spectroscopy: An Experiment for a Quantitative Methods of Analysis Course

    Science.gov (United States)

    Bazzi, Ali; Kreuz, Bette; Fischer, Jeffrey

    2004-01-01

    An experiment for determination of calcium in cereal using two-increment standard addition method in conjunction with flame atomic absorption spectroscopy (FAAS) is demonstrated. The experiment is intended to introduce students to the principles of atomic absorption spectroscopy giving them hands on experience using quantitative methods of…

  11. Oscillator representation method in the theory of a hydrogen atom in an external field

    International Nuclear Information System (INIS)

    Dinejkhan, M.

    1996-01-01

    The Wick-ordering method called the Oscillator representation in the non-relativistic Schroedinger equation is proposed to calculate the energy spectrum for spherically symmetric and axially symmetric potentials allowing the existence of a bound state. In particular, the method is applied to calculate the energy spectrum of (2s)-states of a hydrogen atom in a uniform magnetic field of an arbitrary strength. In the perturbation (external field) approximation, the energy spectrum of the so-called quadratic and spherical quadratic Zeeman problem and the problem of a hydrogen atom in a generalized van der Waals potential is calculated analytically. The results of the zeroth approximation of oscillator representation are in good agreement with the exact values. 31 refs., 3 tabs

  12. Apparatus and method for atmospheric pressure reactive atom plasma processing for shaping of damage free surfaces

    Science.gov (United States)

    Carr,; Jeffrey, W [Livermore, CA

    2009-03-31

    Fabrication apparatus and methods are disclosed for shaping and finishing difficult materials with no subsurface damage. The apparatus and methods use an atmospheric pressure mixed gas plasma discharge as a sub-aperture polisher of, for example, fused silica and single crystal silicon, silicon carbide and other materials. In one example, workpiece material is removed at the atomic level through reaction with fluorine atoms. In this example, these reactive species are produced by a noble gas plasma from trace constituent fluorocarbons or other fluorine containing gases added to the host argon matrix. The products of the reaction are gas phase compounds that flow from the surface of the workpiece, exposing fresh material to the etchant without condensation and redeposition on the newly created surface. The discharge provides a stable and predictable distribution of reactive species permitting the generation of a predetermined surface by translating the plasma across the workpiece along a calculated path.

  13. A frequency domain linearized Navier-Stokes method including acoustic damping by eddy viscosity using RANS

    Science.gov (United States)

    Holmberg, Andreas; Kierkegaard, Axel; Weng, Chenyang

    2015-06-01

    In this paper, a method for including damping of acoustic energy in regions of strong turbulence is derived for a linearized Navier-Stokes method in the frequency domain. The proposed method is validated and analyzed in 2D only, although the formulation is fully presented in 3D. The result is applied in a study of the linear interaction between the acoustic and the hydrodynamic field in a 2D T-junction, subject to grazing flow at Mach 0.1. Part of the acoustic energy at the upstream edge of the junction is shed as harmonically oscillating disturbances, which are conveyed across the shear layer over the junction, where they interact with the acoustic field. As the acoustic waves travel in regions of strong shear, there is a need to include the interaction between the background turbulence and the acoustic field. For this purpose, the oscillation of the background turbulence Reynold's stress, due to the acoustic field, is modeled using an eddy Newtonian model assumption. The time averaged flow is first solved for using RANS along with a k-ε turbulence model. The spatially varying turbulent eddy viscosity is then added to the spatially invariant kinematic viscosity in the acoustic set of equations. The response of the 2D T-junction to an incident acoustic field is analyzed via a plane wave scattering matrix model, and the result is compared to experimental data for a T-junction of rectangular ducts. A strong improvement in the agreement between calculation and experimental data is found when the modification proposed in this paper is implemented. Discrepancies remaining are likely due to inaccuracies in the selected turbulence model, which is known to produce large errors e.g. for flows with significant rotation, which the grazing flow across the T-junction certainly is. A natural next step is therefore to test the proposed methodology together with more sophisticated turbulence models.

  14. Reliability and limitation of various diagnostic methods including nuclear medicine in myocardial disease

    International Nuclear Information System (INIS)

    Tokuyasu, Yoshiki; Kusakabe, Kiyoko; Yamazaki, Toshio

    1981-01-01

    Electrocardiography (ECG), echocardiography, nuclear method, cardiac catheterization, left ventriculography and endomyocardial biopsy (biopsy) were performed in 40 cases of cardiomyopathy (CM), 9 of endocardial fibroelastosis and 19 of specific heart muscle disease, and the usefulness and limitation of each method was comparatively estimated. In CM, various methods including biopsy were performed. The 40 patients were classified into 3 groups, i.e., hypertrophic (17), dilated (20) and non-hypertrophic.non-dilated (3) on the basis of left ventricular ejection fraction and hypertrophy of the ventricular wall. The hypertrophic group was divided into 4 subgroups: 9 septal, 4 apical, 2 posterior and 2 anterior. The nuclear study is useful in assessing the site of the abnormal ventricular thickening, perfusion defect and ventricular function. Echocardiography is most useful in detecting asymmetric septal hypertrophy. The biopsy gives the sole diagnostic clue, especially in non-hypertrophic.non-dilated cardiomyopathy. ECG is useful in all cases but correlation with the site of disproportional hypertrophy was not obtained. (J.P.N.)

  15. A method for including external feed in depletion calculations with CRAM and implementation into ORIGEN

    International Nuclear Information System (INIS)

    Isotalo, A.E.; Wieselquist, W.A.

    2015-01-01

    Highlights: • A method for handling external feed in depletion calculations with CRAM. • Source term can have polynomial or exponentially decaying time-dependence. • CRAM with source term and adjoint capability implemented to ORIGEN in SCALE. • The new solver is faster and more accurate than the original solver of ORIGEN. - Abstract: A method for including external feed with polynomial time dependence in depletion calculations with the Chebyshev Rational Approximation Method (CRAM) is presented and the implementation of CRAM to the ORIGEN module of the SCALE suite is described. In addition to being able to handle time-dependent feed rates, the new solver also adds the capability to perform adjoint calculations. Results obtained with the new CRAM solver and the original depletion solver of ORIGEN are compared to high precision reference calculations, which shows the new solver to be orders of magnitude more accurate. Furthermore, in most cases, the new solver is up to several times faster due to not requiring similar substepping as the original one

  16. Improved Riccati Transfer Matrix Method for Free Vibration of Non-Cylindrical Helical Springs Including Warping

    Directory of Open Access Journals (Sweden)

    A.M. Yu

    2012-01-01

    Full Text Available Free vibration equations for non-cylindrical (conical, barrel, and hyperboloidal types helical springs with noncircular cross-sections, which consist of 14 first-order ordinary differential equations with variable coefficients, are theoretically derived using spatially curved beam theory. In the formulation, the warping effect upon natural frequencies and vibrating mode shapes is first studied in addition to including the rotary inertia, the shear and axial deformation influences. The natural frequencies of the springs are determined by the use of improved Riccati transfer matrix method. The element transfer matrix used in the solution is calculated using the Scaling and Squaring method and Pad'e approximations. Three examples are presented for three types of springs with different cross-sectional shapes under clamped-clamped boundary condition. The accuracy of the proposed method has been compared with the FEM results using three-dimensional solid elements (Solid 45 in ANSYS code. Numerical results reveal that the warping effect is more pronounced in the case of non-cylindrical helical springs than that of cylindrical helical springs, which should be taken into consideration in the free vibration analysis of such springs.

  17. Atomic Oxygen Treatment as a Method of Recovering Smoke Damaged Paintings

    Science.gov (United States)

    Rutledge, Sharon K.; Banks, Bruce A.; Forkapa, Mark; Stueber, Thomas; Sechkar, Edward; Malinowski, Kevin

    1998-01-01

    Smoke damage, as a result of a fire, can be difficult to remove from some types of painting media without causing swelling, leaching or pigment movement or removal. A non-contact technique has been developed which can remove soot from the surface of a painting by use of a gently flowing gas containing atomic oxygen. The atomic oxygen chemically reacts with the soot on the surface creating gasses such as carbon monoxide and carbon dioxide which can be removed through the use of an exhaust system. The reaction is limited to the surface so that the process can be timed to stop when the paint layer is reached. Atomic oxygen is a primary component of the low Earth orbital environment, but can be generated on Earth through various methods. This paper will discuss the results of atomic oxygen treatment of soot exposed acrylic gesso, ink on paper, and a varnished oil painting. Reflectance measurements were used to characterize the surfaces before and after treatment.

  18. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    International Nuclear Information System (INIS)

    Liu Xuan; Ito, Haruhiko; Torikai, Eiko

    2012-01-01

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Li n , Na n , K n , Rb n , and Cs n with n = 2–8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

  19. Configurable memory system and method for providing atomic counting operations in a memory device

    Science.gov (United States)

    Bellofatto, Ralph E.; Gara, Alan G.; Giampapa, Mark E.; Ohmacht, Martin

    2010-09-14

    A memory system and method for providing atomic memory-based counter operations to operating systems and applications that make most efficient use of counter-backing memory and virtual and physical address space, while simplifying operating system memory management, and enabling the counter-backing memory to be used for purposes other than counter-backing storage when desired. The encoding and address decoding enabled by the invention provides all this functionality through a combination of software and hardware.

  20. Novel atomic absorption spectrometric and rapid spectrophotometric methods for the quantitation of paracetamol in saliva: application to pharmacokinetic studies.

    Science.gov (United States)

    Issa, M M; Nejem, R M; El-Abadla, N S; Al-Kholy, M; Saleh, Akila A

    2008-01-01

    A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a maximum absorbance at 700 nm. The atomic absorption method was accomplished by extracting the excess iron (III) in method II and aspirates the aqueous layer into air-acetylene flame to measure the absorbance of iron (II) at 302.1 nm. The reactions have been spectrometrically evaluated to attain optimum experimental conditions. Linear responses were exhibited over the ranges 1.0-10, 0.2-2.0 and 0.1-1.0 mug/ml for method I, method II and atomic absorption spectrometric method, respectively. A high sensitivity is recorded for the proposed methods I and II and atomic absorption spectrometric method value indicate: 0.05, 0.022 and 0.012 mug/ml, respectively. The limit of quantitation of paracetamol by method II and atomic absorption spectrometric method were 0.20 and 0.10 mug/ml. Method II and the atomic absorption spectrometric method were applied to demonstrate a pharmacokinetic study by means of salivary samples in normal volunteers who received 1.0 g paracetamol. Intra and inter-day precision did not exceed 6.9%.

  1. SU-F-J-86: Method to Include Tissue Dose Response Effect in Deformable Image Registration

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, J; Liang, J; Chen, S; Qin, A; Yan, D [Beaumont Health Systeml, Royal Oak, MI (United States)

    2016-06-15

    Purpose: Organ changes shape and size during radiation treatment due to both mechanical stress and radiation dose response. However, the dose response induced deformation has not been considered in conventional deformable image registration (DIR). A novel DIR approach is proposed to include both tissue elasticity and radiation dose induced organ deformation. Methods: Assuming that organ sub-volume shrinkage was proportional to the radiation dose induced cell killing/absorption, the dose induced organ volume change was simulated applying virtual temperature on each sub-volume. Hence, both stress and heterogeneity temperature induced organ deformation. Thermal stress finite element method with organ surface boundary condition was used to solve deformation. Initial boundary correspondence on organ surface was created from conventional DIR. Boundary condition was updated by an iterative optimization scheme to minimize elastic deformation energy. The registration was validated on a numerical phantom. Treatment dose was constructed applying both the conventional DIR and the proposed method using daily CBCT image obtained from HN treatment. Results: Phantom study showed 2.7% maximal discrepancy with respect to the actual displacement. Compared with conventional DIR, subvolume displacement difference in a right parotid had the mean±SD (Min, Max) to be 1.1±0.9(−0.4∼4.8), −0.1±0.9(−2.9∼2.4) and −0.1±0.9(−3.4∼1.9)mm in RL/PA/SI directions respectively. Mean parotid dose and V30 constructed including the dose response induced shrinkage were 6.3% and 12.0% higher than those from the conventional DIR. Conclusion: Heterogeneous dose distribution in normal organ causes non-uniform sub-volume shrinkage. Sub-volume in high dose region has a larger shrinkage than the one in low dose region, therefore causing more sub-volumes to move into the high dose area during the treatment course. This leads to an unfavorable dose-volume relationship for the normal organ

  2. Engine including hydraulically actuated valvetrain and method of valve overlap control

    Science.gov (United States)

    Cowgill, Joel [White Lake, MI

    2012-05-08

    An exhaust valve control method may include displacing an exhaust valve in communication with the combustion chamber of an engine to an open position using a hydraulic exhaust valve actuation system and returning the exhaust valve to a closed position using the hydraulic exhaust valve actuation assembly. During closing, the exhaust valve may be displaced for a first duration from the open position to an intermediate closing position at a first velocity by operating the hydraulic exhaust valve actuation assembly in a first mode. The exhaust valve may be displaced for a second duration greater than the first duration from the intermediate closing position to a fully closed position at a second velocity at least eighty percent less than the first velocity by operating the hydraulic exhaust valve actuation assembly in a second mode.

  3. Flexible barrier film, method of forming same, and organic electronic device including same

    Science.gov (United States)

    Blizzard, John; Tonge, James Steven; Weidner, William Kenneth

    2013-03-26

    A flexible barrier film has a thickness of from greater than zero to less than 5,000 nanometers and a water vapor transmission rate of no more than 1.times.10.sup.-2 g/m.sup.2/day at 22.degree. C. and 47% relative humidity. The flexible barrier film is formed from a composition, which comprises a multi-functional acrylate. The composition further comprises the reaction product of an alkoxy-functional organometallic compound and an alkoxy-functional organosilicon compound. A method of forming the flexible barrier film includes the steps of disposing the composition on a substrate and curing the composition to form the flexible barrier film. The flexible barrier film may be utilized in organic electronic devices.

  4. Ground-state inversion method applied to calculation of molecular photoionization cross-sections by atomic extrapolation: Interference effects at low energies

    International Nuclear Information System (INIS)

    Hilton, P.R.; Nordholm, S.; Hush, N.S.

    1980-01-01

    The ground-state inversion method, which we have previously developed for the calculation of atomic cross-sections, is applied to the calculation of molecular photoionization cross-sections. These are obtained as a weighted sum of atomic subshell cross-sections plus multi-centre interference terms. The atomic cross-sections are calculated directly for the atomic functions which when summed over centre and symmetry yield the molecular orbital wave function. The use of the ground-state inversion method for this allows the effect of the molecular environment on the atomic cross-sections to be calculated. Multi-centre terms are estimated on the basis of an effective plane-wave expression for this contribution to the total cross-section. Finally the method is applied to the range of photon energies from 0 to 44 eV where atomic extrapolation procedures have not previously been tested. Results obtained for H 2 , N 2 and CO show good agreement with experiment, particularly when interference effects and effects of the molecular environment on the atomic cross-sections are included. The accuracy is very much better than that of previous plane-wave and orthogonalized plane-wave methods, and can stand comparison with that of recent more sophisticated approaches. It is a feature of the method that calculation of cross-sections either of atoms or of large molecules requires very little computer time, provided that good quality wave functions are available, and it is then of considerable potential practical interest for photoelectorn spectroscopy. (orig.)

  5. Computer programs in BASIC language for graphite furnace atomic absorption using the method of additions. Part 1. Operating instructions

    International Nuclear Information System (INIS)

    Boyle, W.G. Jr.; Ryan, D.P.

    1979-01-01

    These instructions describe how to use BASIC language programs to process data from atomic absorption spectrophotometers using the graphite furnace and the method of additions calibration technique. The instructions cover loading the programs, responding to computer prompts, choosing among various options for processing the data, performing operations with an automatic sampler, and producing reports. How the programs interact with each other is also explained. Examples of computer/operator dialogue are presented for typical cases. In addition, a concise set of operating instructions is included as an appendix

  6. Standard test method for determining elements in waste streams by inductively coupled plasma-atomic emission spectroscopy

    International Nuclear Information System (INIS)

    Anon.

    1989-01-01

    This test method covers the determination of trace, minor, and major elements in waste streams by inductively coupled plasma-atomic emission spectroscopy (ICP-AES) following an acid digestion of the specimen. Waste streams from manufacturing processes of nuclear and nonnuclear materials can be analyzed. This test method is applicable to the determination of total metals. Results from this test method can be used to characterize waste received by treatment facilities and to formulate appropriate treatment recipes. The results are also usable to process control within waste treatment facilities. This test method is applicable only to waste streams that contain radioactivity levels which do not require special personnel or environmental protection. A list of the elements determined in waste streams and the corresponding lower reporting limit is included

  7. Zirconium-based alloys, nuclear fuel rods and nuclear reactors including such alloys, and related methods

    Science.gov (United States)

    Mariani, Robert Dominick

    2014-09-09

    Zirconium-based metal alloy compositions comprise zirconium, a first additive in which the permeability of hydrogen decreases with increasing temperatures at least over a temperature range extending from 350.degree. C. to 750.degree. C., and a second additive having a solubility in zirconium over the temperature range extending from 350.degree. C. to 750.degree. C. At least one of a solubility of the first additive in the second additive over the temperature range extending from 350.degree. C. to 750.degree. C. and a solubility of the second additive in the first additive over the temperature range extending from 350.degree. C. to 750.degree. C. is higher than the solubility of the second additive in zirconium over the temperature range extending from 350.degree. C. to 750.degree. C. Nuclear fuel rods include a cladding material comprising such metal alloy compositions, and nuclear reactors include such fuel rods. Methods are used to fabricate such zirconium-based metal alloy compositions.

  8. A new method to estimate the atomic volume of ternary intermetallic compounds

    International Nuclear Information System (INIS)

    Pani, M.; Merlo, F.

    2011-01-01

    The atomic volume of an A x B y C z ternary intermetallic compound can be calculated starting from volumes of some proper A-B, A-C and B-C binary phases. The three methods by Colinet, Muggianu and Kohler, originally used to estimate thermodynamic quantities, and a new method here proposed, were tested to derive volume data in eight systems containing 91 ternary phases with the known structure. The comparison between experimental and calculated volume values shows the best agreement both for the Kohler method and for the new proposed procedure. -- Graphical abstract: Synopsys: the volume of a ternary intermetallic compound can be calculated starting from volumes of some binary phases, selected by the methods of Colinet, Muggianu, Kohler and a new method proposed here. The so obtained values are compared with the experimental ones for eight ternary systems. Display Omitted Research highlights: → The application of some thermodinamic methods to a crystallochemical problem. → The prevision of the average atomic volume of ternary intermetallic phases. → The proposal of a new procedure to select the proper starting set of binary phases.

  9. The multi-scattering-Xα method for analysis of the electronic structure of atomic clusters

    International Nuclear Information System (INIS)

    Bahurmuz, A.A.; Woo, C.H.

    1984-12-01

    A computer program, MSXALPHA, has been developed to carry out a quantum-mechanical analysis of the electronic structure of molecules and atomic clusters using the Multi-Scattering-Xα (MSXα) method. The MSXALPHA program is based on a code obtained from the University of Alberta; several improvements and new features were incorporated to increase generality and efficiency. The major ones are: (1) minimization of core memory usage, (2) reduction of execution time, (3) introduction of a dynamic core allocation scheme for a large number of arrays, (4) incorporation of an atomic program to generate numerical orbitals used to construct the initial molecular potential, and (5) inclusion of a routine to evaluate total energy. This report is divided into three parts. The first discusses the theory of the MSXα method. The second gives a detailed description of the program, MSXALPHA. The third discusses the results of calculations carried out for the methane molecule (CH 4 ) and a four-atom zirconium cluster (Zr 4 )

  10. Fast Atom Bombardment Spectrometry - a novel analytical method for biologically interesting, non-volatile substances

    International Nuclear Information System (INIS)

    Schmid, E.

    1987-03-01

    Today important chemical substances like proteins can be produced easily and in large amounts. The primary structure of proteins can be analysed automatically, however the procedure can take some months of time. A novel method, fast atom bombardment mass spectrometry (FAB-MS) in combination with enzymatic degradation not only decreases the analysis time, but gives also additional information about the primary structure. Especially for the verification of protein structures - which is important for recombinant proteins - FAB-MS is a very useful method. 40 refs., 56 figs. (P.W.)

  11. Determination of ultratrace elements in natural waters by solid-phase extraction and atomic spectrometry methods.

    Science.gov (United States)

    Grotti, Marco; Abelmoschi, Maria Luisa; Soggia, Francesco; Frache, Roberto

    2003-01-01

    A study was carried out on the preconcentration of ultratrace amounts of cadmium, lead, manganese, copper and iron from high-salinity aqueous samples and determination by atomic spectrometry methods. Sample volume, amount of resin, loading flow rate, and elution volume were optimized in order to obtain the simultaneous preconcentration of all the analytes. Quantitative recoveries were obtained by using 200 mg of iminodiacetic resin with a loading flow rate of 2 mL min(-1), elution volume of 3 mL and sample volume of 50-450 mL. Only copper in seawater samples was not completely retained by the resin (60-70% recovery), due to unfavorable competition of iminodiacetic-active groups with organically bound metal.To quantify the metals in the eluates, two atomic spectrometry techniques were compared: electrothermal atomization atomic absorption spectrometry (ETAAS) and inductively coupled plasma-optical emission spectrometry (ICP-OES) with simultaneous CCD detection system. Both techniques are suitable for sample analysis with detection limits of 1.0, 4.7, 3.3, 6.8, and 53 ng L(-1) using ETAAS and 12, 122, 3.4, 17, and 21 ng L(-1) using ICP-OES for Cd, Pb, Mn, Cu, and Fe, respectively. Relative standard deviations of the procedures ranged from 1.7 to 14% at the sub-microg L(-1) concentration level. The accuracy of both methods was verified by analyzing various certified reference materials (river water, estuarine water, coastal and off-shore seawater).

  12. Determination of ultratrace elements in natural waters by solid-phase extraction and atomic spectrometry methods

    Energy Technology Data Exchange (ETDEWEB)

    Grotti, Marco; Abelmoschi, Maria Luisa; Soggia, Francesco; Frache, Roberto [Department of Chemistry and Industrial Chemistry, University of Genoa, Via Dodecaneso, 31-16146, Genoa (Italy)

    2003-01-01

    A study was carried out on the preconcentration of ultratrace amounts of cadmium, lead, manganese, copper and iron from high-salinity aqueous samples and determination by atomic spectrometry methods. Sample volume, amount of resin, loading flow rate, and elution volume were optimized in order to obtain the simultaneous preconcentration of all the analytes. Quantitative recoveries were obtained by using 200 mg of iminodiacetic resin with a loading flow rate of 2 mL min{sup -1}, elution volume of 3 mL and sample volume of 50-450 mL. Only copper in seawater samples was not completely retained by the resin (60-70% recovery), due to unfavorable competition of iminodiacetic-active groups with organically bound metal.To quantify the metals in the eluates, two atomic spectrometry techniques were compared: electrothermal atomization atomic absorption spectrometry (ETAAS) and inductively coupled plasma-optical emission spectrometry (ICP-OES) with simultaneous CCD detection system. Both techniques are suitable for sample analysis with detection limits of 1.0, 4.7, 3.3, 6.8, and 53 ng L{sup -1} using ETAAS and 12, 122, 3.4, 17, and 21 ng L{sup -1} using ICP-OES for Cd, Pb, Mn, Cu, and Fe, respectively. Relative standard deviations of the procedures ranged from 1.7 to 14% at the sub-{mu}g L{sup -1} concentration level. The accuracy of both methods was verified by analyzing various certified reference materials (river water, estuarine water, coastal and off-shore seawater). (orig.)

  13. Determination of lithium and potassium in uranium oxide powders and pellets by Flame Atomic Emission Spectrometric method

    International Nuclear Information System (INIS)

    Jat, J.R.; Balaji Rao, Y.; Prasada Rao, G.; Prahlad, B.

    2012-01-01

    The present paper describes a method developed at Control Laboratory, NFC which includes prior separation of lithium and potassium from uranium matrix before their measurements. Solvent extraction, using Tri-n-Butyl Phosphate (TBP) in CCI 4 followed by Tri-n-Octyl Phosphine Oxide (TOPO) in CCI 4 , is employed for prior separation of Li and K. The resultant aqueous solution was analyzed by Flame-Atomic Emission Spectrometric (AES) method. Solvent extraction conditions are optimized for measurement of Li and K in the same aliquot. Experimental conditions such as instrument calibration, flame condition, fuel flow, sample flow rate through nebulizer, burner height etc. are also optimized. Under the optimal condition the detection limits achieved for lithium is 0.02 ppm and 0.2 ppm for potassium. A RSD of ± 3 % for Li at 0.05 ppm and ± 4% for K at 1 ppm level has been achieved in this method. The results of lithium in the sample are compared with the values obtained by Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES). Similarly, values of potassium are compared with Flame-Atomic Absorption Spectrometry (Flame-AAS) technique. The comparisons are in good agreement. The above method is simple, sensitive, reproducible and can be used for measurement of lithium and potassium in UO 2 powder and pellets on regular basis

  14. Applicability of a panel method, which includes nonlinear effects, to a forward-swept-wing aircraft

    Science.gov (United States)

    Ross, J. C.

    1984-01-01

    The ability of a lower order panel method VSAERO, to accurately predict the lift and pitching moment of a complete forward-swept-wing/canard configuration was investigated. The program can simulate nonlinear effects including boundary-layer displacement thickness, wake roll up, and to a limited extent, separated wakes. The predictions were compared with experimental data obtained using a small-scale model in the 7- by 10- Foot Wind Tunnel at NASA Ames Research Center. For the particular configuration under investigation, wake roll up had only a small effect on the force and moment predictions. The effect of the displacement thickness modeling was to reduce the lift curve slope slightly, thus bringing the predicted lift into good agreement with the measured value. Pitching moment predictions were also improved by the boundary-layer simulation. The separation modeling was found to be sensitive to user inputs, but appears to give a reasonable representation of a separated wake. In general, the nonlinear capabilities of the code were found to improve the agreement with experimental data. The usefullness of the code would be enhanced by improving the reliability of the separated wake modeling and by the addition of a leading edge separation model.

  15. Methods of forming aluminum oxynitride-comprising bodies, including methods of forming a sheet of transparent armor

    Science.gov (United States)

    Chu, Henry Shiu-Hung [Idaho Falls, ID; Lillo, Thomas Martin [Idaho Falls, ID

    2008-12-02

    The invention includes methods of forming an aluminum oxynitride-comprising body. For example, a mixture is formed which comprises A:B:C in a respective molar ratio in the range of 9:3.6-6.2:0.1-1.1, where "A" is Al.sub.2O.sub.3, "B" is AlN, and "C" is a total of one or more of B.sub.2O.sub.3, SiO.sub.2, Si--Al--O--N, and TiO.sub.2. The mixture is sintered at a temperature of at least 1,600.degree. C. at a pressure of no greater than 500 psia effective to form an aluminum oxynitride-comprising body which is at least internally transparent and has at least 99% maximum theoretical density.

  16. [Comparison of cell elasticity analysis methods based on atomic force microscopy indentation].

    Science.gov (United States)

    Wang, Zhe; Hao, Fengtao; Chen, Xiaohu; Yang, Zhouqi; Ding, Chong; Shang, Peng

    2014-10-01

    In order to investigate in greater detail the two methods based on Hertz model for analyzing force-distance curve obtained by atomic force microscopy, we acquired the force-distance curves of Hela and MCF-7 cells by atomic force microscopy (AFM) indentation in this study. After the determination of contact point, Young's modulus in different indentation depth were calculated with two analysis methods of "two point" and "slope fitting". The results showed that the Young's modulus of Hela cell was higher than that of MCF-7 cell,which is in accordance with the F-actin distribution of the two types of cell. We found that the Young's modulus of the cells was decreased with increasing indentation depth and the curve trends by "slope fitting". This indicated that the "slope fitting" method could reduce the error caused by the miscalculation of contact point. The purpose of this study was to provide a guidance for researcher to choose an appropriate method for analyzing AFM indentation force-distance curve.

  17. Single-laboratory evaluation of SW-846 Methods 7090/7091 determination of beryllium by flame and furnace atomic absorption spectrophotometry. Summary report January-August 1987

    International Nuclear Information System (INIS)

    Hodge, V.F.; Darby, D.A.; Thompson, W.E.; Jones, C.L.

    1988-02-01

    The results of a single-laboratory study of the Determination of Beryllium by Flame and Furnace Atomic Absorption Spectrophotometry, are described. The study examined the application of these two powerful beryllium detection methods to the analysis of selected liquid and solid samples after digestion by appropriate SW-846 methods. Method performance data including detection limits, optimum concentration ranges (linearity), spike recoveries, interferences, precision, accuracy, and optimum operating parameters are presented and discussed

  18. Atomic and nuclear analytical methods. XRF, Moessbauer, XPS, NAA and ion-beam spectroscopic techniques

    International Nuclear Information System (INIS)

    Verma, H.R.

    2007-01-01

    This book is a blend of analytical methods based on the phenomenon of atomic and nuclear physics. It comprises comprehensive presentations about X-ray Fluorescence (XRF), Moessbauer Spectroscopy (MS), X-ray Photoelectron Spectroscopy (XPS), Neutron- Activation Analysis (NAA), Particle Induced X-ray Emission Analysis (PIXE), Rutherford Backscattering Analysis (RBS), Elastic Recoil Detection (ERD), Nuclear Reaction Analysis (NRA), Particle Induced Gamma-ray Emission Analysis (PIGE), and Accelerator Mass Spectrometry (AMS). These techniques are commonly applied in the fields of medicine, biology, environmental studies, archaeology or geology et al. and pursued in major international research laboratories. (orig.)

  19. Modified embedded-atom method interatomic potential for the Fe-Al system

    International Nuclear Information System (INIS)

    Lee, Eunkoo; Lee, Byeong-Joo

    2010-01-01

    An interatomic potential for the Fe-Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe-Al binary alloys-structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects-in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe-Al binary alloys is demonstrated.

  20. Standard method of test for atom percent fission in uranium fuel - radiochemical method

    International Nuclear Information System (INIS)

    Anon.

    The determination of the U at. % fission that has occurred in U fuel from an analysis of the 137 Cs ratio to U ratio after irradiation is described. The method is applicable to high-density, clad U fuels (metal, alloys, or ceramic compounds) in which no separation of U and Cs has occurred. The fuels are best aged for several months after irradiation in order to reduce the 13-day 136 Cs activity. The fuel is dissolved and diluted to produce a solution containing a final concentration of U of 100 to 1000 mg U/l. The 137 Cs concentration is determined by ASTM method E 320, for Radiochemical Determination of Cesium-137 in Nuclear Fuel Solutions, and the U concentration is determined by ASTM method E 267, for Determination of Uranium and Plutonium Concentrations and Isotopic Abundances, ASTM method E 318, for Colorimetric Determination of Uranium by Controlled-Potential Coulometry. Calculations are given for correcting the 137 Cs concentration for decay during and after irradiation. The accuracy of this method is limited, not only by the experimental errors with which the fission yield and the half-life of 137 Cs are known

  1. Quantitative assessment of contact and non-contact lateral force calibration methods for atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tran Khac, Bien Cuong; Chung, Koo-Hyun, E-mail: khchung@ulsan.ac.kr

    2016-02-15

    Atomic Force Microscopy (AFM) has been widely used for measuring friction force at the nano-scale. However, one of the key challenges faced by AFM researchers is to calibrate an AFM system to interpret a lateral force signal as a quantifiable force. In this study, five rectangular cantilevers were used to quantitatively compare three different lateral force calibration methods to demonstrate the legitimacy and to establish confidence in the quantitative integrity of the proposed methods. The Flat-Wedge method is based on a variation of the lateral output on a surface with flat and changing slopes, the Multi-Load Pivot method is based on taking pivot measurements at several locations along the cantilever length, and the Lateral AFM Thermal-Sader method is based on determining the optical lever sensitivity from the thermal noise spectrum of the first torsional mode with a known torsional spring constant from the Sader method. The results of the calibration using the Flat-Wedge and Multi-Load Pivot methods were found to be consistent within experimental uncertainties, and the experimental uncertainties of the two methods were found to be less than 15%. However, the lateral force sensitivity determined by the Lateral AFM Thermal-Sader method was found to be 8–29% smaller than those obtained from the other two methods. This discrepancy decreased to 3–19% when the torsional mode correction factor for an ideal cantilever was used, which suggests that the torsional mode correction should be taken into account to establish confidence in Lateral AFM Thermal-Sader method. - Highlights: • Quantitative assessment of three lateral force calibration methods for AFM. • Advantages and disadvantages of three different lateral force calibration method. • Implementation of Multi-Load Pivot method as non-contact calibration technique. • The torsional mode correction for Lateral AFM Thermal-Sader method.

  2. Quantitative assessment of contact and non-contact lateral force calibration methods for atomic force microscopy

    International Nuclear Information System (INIS)

    Tran Khac, Bien Cuong; Chung, Koo-Hyun

    2016-01-01

    Atomic Force Microscopy (AFM) has been widely used for measuring friction force at the nano-scale. However, one of the key challenges faced by AFM researchers is to calibrate an AFM system to interpret a lateral force signal as a quantifiable force. In this study, five rectangular cantilevers were used to quantitatively compare three different lateral force calibration methods to demonstrate the legitimacy and to establish confidence in the quantitative integrity of the proposed methods. The Flat-Wedge method is based on a variation of the lateral output on a surface with flat and changing slopes, the Multi-Load Pivot method is based on taking pivot measurements at several locations along the cantilever length, and the Lateral AFM Thermal-Sader method is based on determining the optical lever sensitivity from the thermal noise spectrum of the first torsional mode with a known torsional spring constant from the Sader method. The results of the calibration using the Flat-Wedge and Multi-Load Pivot methods were found to be consistent within experimental uncertainties, and the experimental uncertainties of the two methods were found to be less than 15%. However, the lateral force sensitivity determined by the Lateral AFM Thermal-Sader method was found to be 8–29% smaller than those obtained from the other two methods. This discrepancy decreased to 3–19% when the torsional mode correction factor for an ideal cantilever was used, which suggests that the torsional mode correction should be taken into account to establish confidence in Lateral AFM Thermal-Sader method. - Highlights: • Quantitative assessment of three lateral force calibration methods for AFM. • Advantages and disadvantages of three different lateral force calibration method. • Implementation of Multi-Load Pivot method as non-contact calibration technique. • The torsional mode correction for Lateral AFM Thermal-Sader method.

  3. Local atomic structure of Fe/Cr multilayers: Depth-resolved method

    Science.gov (United States)

    Babanov, Yu. A.; Ponomarev, D. A.; Devyaterikov, D. I.; Salamatov, Yu. A.; Romashev, L. N.; Ustinov, V. V.; Vasin, V. V.; Ageev, A. L.

    2017-10-01

    A depth-resolved method for the investigation of the local atomic structure by combining data of X-ray reflectivity and angle-resolved EXAFS is proposed. The solution of the problem can be divided into three stages: 1) determination of the element concentration profile with the depth z from X-ray reflectivity data, 2) determination of the X-ray fluorescence emission spectrum of the element i absorption coefficient μia (z,E) as a function of depth and photon energy E using the angle-resolved EXAFS data Iif (E , ϑl) , 3) determination of partial correlation functions gij (z , r) as a function of depth from μi (z , E) . All stages of the proposed method are demonstrated on a model example of a multilayer nanoheterostructure Cr/Fe/Cr/Al2O3. Three partial pair correlation functions are obtained. A modified Levenberg-Marquardt algorithm and a regularization method are applied.

  4. Implementation aspects of the Boundary Element Method including viscous and thermal losses

    DEFF Research Database (Denmark)

    Cutanda Henriquez, Vicente; Juhl, Peter Møller

    2014-01-01

    The implementation of viscous and thermal losses using the Boundary Element Method (BEM) is based on the Kirchhoff’s dispersion relation and has been tested in previous work using analytical test cases and comparison with measurements. Numerical methods that can simulate sound fields in fluids...

  5. Models including electron correlation in relation to Fock's proposed expansion of the ground-state wave function of He-like atomic ions

    Energy Technology Data Exchange (ETDEWEB)

    Glasser, M. L.; March, N. H.; Nieto, L. M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid, Spain and Department of Physics, Clarkson University, Potsdam, New York 13699 (United States); Department of Physics, University of Antwerp, BE-2020 Antwerp, Belgium and Department of Theoretical Chemistry, University of Oxford, Oxford OX1 2JD (United Kingdom); Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid (Spain)

    2011-12-15

    Here attention is first drawn to the importance of gaining insight into Fock's early proposal for expanding the ground-state wave function for He-like atomic ions in hyperspherical coordinates. We approach the problem via two solvable models, namely, (i) the s-term model put forth by Temkin [Phys. Rev. 126, 130 (1962)] and (ii) the Hookean atom model proposed by Kestner and Sinanoglu [Phys. Rev. 128, 2687 (1962)]. In both cases the local kinetic energy can be obtained explicitly in hyperspherical coordinates. Separation of variables occurs in both model wave functions, though in a different context in the two cases. Finally, a k-space formulation is proposed that should eventually result in distinctive identifying characteristics of Fock's nonanalyticities for He-like atomic ions when both electrons are close to the nucleus.

  6. Determination of total arsenic in fish by hydride-generation atomic absorption spectrometry: method validation, traceability and uncertainty evaluation

    Science.gov (United States)

    Nugraha, W. C.; Elishian, C.; Ketrin, R.

    2017-03-01

    Fish containing arsenic compound is one of the important indicators of arsenic contamination in water monitoring. The high level of arsenic in fish is due to absorption through food chain and accumulated in their habitat. Hydride generation (HG) coupled with atomic absorption spectrometric (AAS) detection is one of the most popular techniques employed for arsenic determination in a variety of matrices including fish. This study aimed to develop a method for the determination of total arsenic in fish by HG-AAS. The method for sample preparation from American of Analytical Chemistry (AOAC) Method 999.10-2005 was adopted for acid digestion using microwave digestion system and AOAC Method 986.15 - 2005 for dry ashing. The method was developed and validated using Certified Reference Material DORM 3 Fish Protein for trace metals for ensuring the accuracy and the traceability of the results. The sources of uncertainty of the method were also evaluated. By using the method, it was found that the total arsenic concentration in the fish was 45.6 ± 1.22 mg.Kg-1 with a coverage factor of equal to 2 at 95% of confidence level. Evaluation of uncertainty was highly influenced by the calibration curve. This result was also traceable to International Standard System through analysis of Certified Reference Material DORM 3 with 97.5% of recovery. In summary, it showed that method of preparation and HG-AAS technique for total arsenic determination in fish were valid and reliable.

  7. A coupling method for a cardiovascular simulation model which includes the Kalman filter.

    Science.gov (United States)

    Hasegawa, Yuki; Shimayoshi, Takao; Amano, Akira; Matsuda, Tetsuya

    2012-01-01

    Multi-scale models of the cardiovascular system provide new insight that was unavailable with in vivo and in vitro experiments. For the cardiovascular system, multi-scale simulations provide a valuable perspective in analyzing the interaction of three phenomenons occurring at different spatial scales: circulatory hemodynamics, ventricular structural dynamics, and myocardial excitation-contraction. In order to simulate these interactions, multiscale cardiovascular simulation systems couple models that simulate different phenomena. However, coupling methods require a significant amount of calculation, since a system of non-linear equations must be solved for each timestep. Therefore, we proposed a coupling method which decreases the amount of calculation by using the Kalman filter. In our method, the Kalman filter calculates approximations for the solution to the system of non-linear equations at each timestep. The approximations are then used as initial values for solving the system of non-linear equations. The proposed method decreases the number of iterations required by 94.0% compared to the conventional strong coupling method. When compared with a smoothing spline predictor, the proposed method required 49.4% fewer iterations.

  8. Turbomachine combustor nozzle including a monolithic nozzle component and method of forming the same

    Science.gov (United States)

    Stoia, Lucas John; Melton, Patrick Benedict; Johnson, Thomas Edward; Stevenson, Christian Xavier; Vanselow, John Drake; Westmoreland, James Harold

    2016-02-23

    A turbomachine combustor nozzle includes a monolithic nozzle component having a plate element and a plurality of nozzle elements. Each of the plurality of nozzle elements includes a first end extending from the plate element to a second end. The plate element and plurality of nozzle elements are formed as a unitary component. A plate member is joined with the nozzle component. The plate member includes an outer edge that defines first and second surfaces and a plurality of openings extending between the first and second surfaces. The plurality of openings are configured and disposed to register with and receive the second end of corresponding ones of the plurality of nozzle elements.

  9. Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

    International Nuclear Information System (INIS)

    Zhang Xiao-Jun; Chen Chang-Le

    2016-01-01

    Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions, and XM-bar are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X-bar and M-bar by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. (paper)

  10. Method of extruding and packaging a thin sample of reactive material including forming the extrusion die

    International Nuclear Information System (INIS)

    Lewandowski, E.F.; Peterson, L.L.

    1985-01-01

    This invention teaches a method of cutting a narrow slot in an extrusion die with an electrical discharge machine by first drilling spaced holes at the ends of where the slot will be, whereby the oil can flow through the holes and slot to flush the material eroded away as the slot is being cut. The invention further teaches a method of extruding a very thin ribbon of solid highly reactive material such as lithium or sodium through the die in an inert atmosphere of nitrogen, argon or the like as in a glovebox. The invention further teaches a method of stamping out sample discs from the ribbon and of packaging each disc by sandwiching it between two aluminum sheets and cold welding the sheets together along an annular seam beyond the outer periphery of the disc. This provides a sample of high purity reactive material that can have a long shelf life

  11. Atomic and electronic structure of clusters from car-Parrinello method

    International Nuclear Information System (INIS)

    Kumar, V.

    1994-06-01

    With the development of ab-initio molecular dynamics method, it has now become possible to study the static and dynamical properties of clusters containing up to a few tens of atoms. Here I present a review of the method within the framework of the density functional theory and pseudopotential approach to represent the electron-ion interaction and discuss some of its applications to clusters. Particular attention is focussed on the structure and bonding properties of clusters as a function of their size. Applications to clusters of alkali metals and Al, non-metal - metal transition in divalent metal clusters, molecular clusters of carbon and Sb are discussed in detail. Some results are also presented on mixed clusters. (author). 121 refs, 24 ifigs

  12. Utilization of atomic emission spectroscopy methods for determination of rare earth elements

    International Nuclear Information System (INIS)

    Kubova, J.; Polakovicova, J.; Medved, J.; Stresko, V.

    1997-01-01

    The authors elaborated and applied procedures for rare earth elements (REE) determination using optical emission spectrograph with D.C arc excitation and ICP atomic emission spectrometry.Some of these analytical method are described. The proposed procedure was applied for the analysis of different types of geological materials from several Slovak localities. The results the REE determination were used for e.g. investigation of REE distribution in volcanic rocks, rhyolite tuffs with uranium-molybdenum mineralization, sandstones with heavy minerals accumulations, phosphatic sandstones, granites, quartz-carbonate veins and in the meteorite found in the locality Rumanova. The REE contents were determined in 19 mineral water sources and the results obtained by the both mentioned methods compared. The total REE contents in the analysed mineral water samples were between 2 · 10 -7 and 3 · 10 -5 g dm -3

  13. Method for lateral force calibration in atomic force microscope using MEMS microforce sensor.

    Science.gov (United States)

    Dziekoński, Cezary; Dera, Wojciech; Jarząbek, Dariusz M

    2017-11-01

    In this paper we present a simple and direct method for the lateral force calibration constant determination. Our procedure does not require any knowledge about material or geometrical parameters of an investigated cantilever. We apply a commercially available microforce sensor with advanced electronics for direct measurement of the friction force applied by the cantilever's tip to a flat surface of the microforce sensor measuring beam. Due to the third law of dynamics, the friction force of the equal value tilts the AFM cantilever. Therefore, torsional (lateral force) signal is compared with the signal from the microforce sensor and the lateral force calibration constant is determined. The method is easy to perform and could be widely used for the lateral force calibration constant determination in many types of atomic force microscopes. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Corrected direct force balance method for atomic force microscopy lateral force calibration

    International Nuclear Information System (INIS)

    Asay, David B.; Hsiao, Erik; Kim, Seong H.

    2009-01-01

    This paper reports corrections and improvements of the previously reported direct force balance method (DFBM) developed for lateral calibration of atomic force microscopy. The DFBM method employs the lateral force signal obtained during a force-distance measurement on a sloped surface and relates this signal to the applied load and the slope of the surface to determine the lateral calibration factor. In the original publication [Rev. Sci. Instrum. 77, 043903 (2006)], the tip-substrate contact was assumed to be pinned at the point of contact, i.e., no slip along the slope. In control experiments, the tip was found to slide along the slope during force-distance curve measurement. This paper presents the correct force balance for lateral force calibration.

  15. Method for including detailed evaluation of daylight levels in Be06

    DEFF Research Database (Denmark)

    Petersen, Steffen

    2008-01-01

    Good daylight conditions in office buildings have become an important issue due to new European regulatory demands which include energy consumption for electrical lighting in the building energy frame. Good daylight conditions in offices are thus in increased focus as an energy conserving measure....... In order to evaluate whether a certain design is good daylight design or not building designers must perform detailed evaluation of daylight levels, including the daylight performance of dynamic solar shadings, and include these in the energy performance evaluation. However, the mandatory national...... calculation tool in Denmark (Be06) for evaluating the energy performance of buildings is currently using a simple representation of available daylight in a room and simple assumptions regarding the control of shading devices. In a case example, this is leading to an overestimation of the energy consumption...

  16. A novel method of including Landau level mixing in numerical studies of the quantum Hall effect

    International Nuclear Information System (INIS)

    Wooten, Rachel; Quinn, John; Macek, Joseph

    2013-01-01

    Landau level mixing should influence the quantum Hall effect for all except the strongest applied magnetic fields. We propose a simple method for examining the effects of Landau level mixing by incorporating multiple Landau levels into the Haldane pseudopotentials through exact numerical diagonalization. Some of the resulting pseudopotentials for the lowest and first excited Landau levels will be presented

  17. Development of Extended Ray-tracing method including diffraction, polarization and wave decay effects

    Science.gov (United States)

    Yanagihara, Kota; Kubo, Shin; Dodin, Ilya; Nakamura, Hiroaki; Tsujimura, Toru

    2017-10-01

    Geometrical Optics Ray-tracing is a reasonable numerical analytic approach for describing the Electron Cyclotron resonance Wave (ECW) in slowly varying spatially inhomogeneous plasma. It is well known that the result with this conventional method is adequate in most cases. However, in the case of Helical fusion plasma which has complicated magnetic structure, strong magnetic shear with a large scale length of density can cause a mode coupling of waves outside the last closed flux surface, and complicated absorption structure requires a strong focused wave for ECH. Since conventional Ray Equations to describe ECW do not have any terms to describe the diffraction, polarization and wave decay effects, we can not describe accurately a mode coupling of waves, strong focus waves, behavior of waves in inhomogeneous absorption region and so on. For fundamental solution of these problems, we consider the extension of the Ray-tracing method. Specific process is planned as follows. First, calculate the reference ray by conventional method, and define the local ray-base coordinate system along the reference ray. Then, calculate the evolution of the distributions of amplitude and phase on ray-base coordinate step by step. The progress of our extended method will be presented.

  18. Indication of Importance of Including Soil Microbial Characteristics into Biotope Valuation Method.

    Czech Academy of Sciences Publication Activity Database

    Trögl, J.; Pavlorková, Jana; Packová, P.; Seják, J.; Kuráň, P.; Kuráň, J.; Popelka, J.; Pacina, J.

    2016-01-01

    Roč. 8, č. 3 (2016), č. článku 253. ISSN 2071-1050 Institutional support: RVO:67985858 Keywords : biotope assessment * biotope valuation method * soil microbial communities Subject RIV: DJ - Water Pollution ; Quality Impact factor: 1.789, year: 2016

  19. The influence of atomic number on the complex formation constants by visible spectrophotometric method

    International Nuclear Information System (INIS)

    Samin; Kris-Tri-Basuki; Farida-Ernawati

    1996-01-01

    The influence of atomic number on the complex formation constants and it's application by visible spectrophotometric method has been carried out. The complex compound have been made of Y, Nd, Sm and Gd with alizarin red sulfonic in the mole fraction range of 0.20 - 0.53 and pH range of 3.5 - 5. The optimum condition of complex formation was found in the mole fraction range of 0.30 - 0.53, range of pH 3.75 - 5, and the total concentration was 0.00030 M. It was found that the formation constant (β) of alizarin red S. complex by continued variation and matrix disintegration techniques were β : (7.00 ± 0.64).10 9 of complex 3 9γ,β : (4.09±0.34).10 8 of 6 0Nd, β : (7.26 ± 0.42).10 8 of 62 S m and β : (8.38 ± 0.70).10 8 of 64 G d. It can be concluded that the atomic number of Nd is bigger than Sm which is bigger than Gd. The atomic number of Y is the smallest. (39) and the complex formation constant is a biggest. The complex compound can be used for sample analysis with limit detection of Y : 2.2 .10 -5 M, Nd : 2.9 .10 -5 M, Sm : 2.6 .10 -5 M and Gd : 2.4 .10 -5 M. The sensitivity of analysis are Y>Gd>Sm>Nd. The Y 2 O 3 sample of product result from xenotime sand contains Y 2 O 3 : 98.96 ± 1.40 % and in the filtrate (product of monazite sand) contains Nd : 0.27 ± 0.002 M

  20. Method of preparing a negative electrode including lithium alloy for use within a secondary electrochemical cell

    Science.gov (United States)

    Tomczuk, Zygmunt; Olszanski, Theodore W.; Battles, James E.

    1977-03-08

    A negative electrode that includes a lithium alloy as active material is prepared by briefly submerging a porous, electrically conductive substrate within a melt of the alloy. Prior to solidification, excess melt can be removed by vibrating or otherwise manipulating the filled substrate to expose interstitial surfaces. Electrodes of such as solid lithium-aluminum filled within a substrate of metal foam are provided.

  1. Thick electrodes including nanoparticles having electroactive materials and methods of making same

    Science.gov (United States)

    Xiao, Jie; Lu, Dongping; Liu, Jun; Zhang, Jiguang; Graff, Gordon L.

    2017-02-21

    Electrodes having nanostructure and/or utilizing nanoparticles of active materials and having high mass loadings of the active materials can be made to be physically robust and free of cracks and pinholes. The electrodes include nanoparticles having electroactive material, which nanoparticles are aggregated with carbon into larger secondary particles. The secondary particles can be bound with a binder to form the electrode.

  2. The method of waste liquid atomization/incineration by using ultrasonic industrial burners

    International Nuclear Information System (INIS)

    Bartonek, Thomas

    1999-01-01

    The problem of burning a fuel is closely related to distributing that fuel and mixing it with the combustion air within a pre-designated space, the combustion chamber. For fuel engineers, the rule of thumb is unchanged: mix it and it will burn. That is why the burner designer focuses his attention on incorporating the best possible atomization and mixing, equipment, i.c. in the end, on the construction of the atomizer nozzle and the control of the combustion air. It was these considerations plus the inability of conventional burners to meet the tough demands of today's applications that led DUMAG to undertake an intensive program of research which has now been crowned with success. Below, basic points drawn from the fundamental knowledge of all fuel engineers have been included to bring into sharper focus the operating principles of the DUMAG Ultrasonic Industrial Burner, a world class Austrian product. This paper describes a plant which has been operating without incident since October 1977. Its level of operational effectiveness is at least equivalent to that of a standard oil burner plant. The plant is also in full compliance with current environmental standards following the installation of additional safety equipment such as pre-combustion chambers, sensors to monitor pre-combustion chamber temperatures, cut-off valves for reaction water and solvents to block their flow if no heating oil is being fed in, flue gas density monitor, and finer atomization and better mixing by means of an ultrasonic system - even with fluctuations in the viscosity. By eliminating disposal costs and recovering power from liquid waste materials, the entire plant pays for itself within one year. (Original)

  3. Intelligent tuning method of PID parameters based on iterative learning control for atomic force microscopy.

    Science.gov (United States)

    Liu, Hui; Li, Yingzi; Zhang, Yingxu; Chen, Yifu; Song, Zihang; Wang, Zhenyu; Zhang, Suoxin; Qian, Jianqiang

    2018-01-01

    Proportional-integral-derivative (PID) parameters play a vital role in the imaging process of an atomic force microscope (AFM). Traditional parameter tuning methods require a lot of manpower and it is difficult to set PID parameters in unattended working environments. In this manuscript, an intelligent tuning method of PID parameters based on iterative learning control is proposed to self-adjust PID parameters of the AFM according to the sample topography. This method gets enough information about the output signals of PID controller and tracking error, which will be used to calculate the proper PID parameters, by repeated line scanning until convergence before normal scanning to learn the topography. Subsequently, the appropriate PID parameters are obtained by fitting method and then applied to the normal scanning process. The feasibility of the method is demonstrated by the convergence analysis. Simulations and experimental results indicate that the proposed method can intelligently tune PID parameters of the AFM for imaging different topographies and thus achieve good tracking performance. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. A Filtering Method to Reveal Crystalline Patterns from Atom Probe Microscopy Desorption Maps

    Science.gov (United States)

    2016-03-26

    reveal crystalline patterns from atom probe microscopy desorption maps Lan Yao Department of Materials Science and Engineering, University of Michigan, Ann...reveal the crystallographic information present in Atom Probe Microscopy (APM) data is presented. Themethod filters atoms based on the time difference...between their evaporation and the evaporation of the previous atom . Since this time difference correlates with the location and the local structure of

  5. Method for pulse control in a laser including a stimulated brillouin scattering mirror system

    Science.gov (United States)

    Dane, C. Brent; Hackel, Lloyd; Harris, Fritz B.

    2007-10-23

    A laser system, such as a master oscillator/power amplifier system, comprises a gain medium and a stimulated Brillouin scattering SBS mirror system. The SBS mirror system includes an in situ filtered SBS medium that comprises a compound having a small negative non-linear index of refraction, such as a perfluoro compound. An SBS relay telescope having a telescope focal point includes a baffle at the telescope focal point which blocks off angle beams. A beam splitter is placed between the SBS mirror system and the SBS relay telescope, directing a fraction of the beam to an alternate beam path for an alignment fiducial. The SBS mirror system has a collimated SBS cell and a focused SBS cell. An adjustable attenuator is placed between the collimated SBS cell and the focused SBS cell, by which pulse width of the reflected beam can be adjusted.

  6. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  7. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  8. A General Catalytic Method for Highly Cost- and Atom-Efficient Nucleophilic Substitutions.

    Science.gov (United States)

    Huy, Peter H; Filbrich, Isabel

    2018-05-23

    A general formamide-catalyzed protocol for the efficient transformation of alcohols into alkyl chlorides, which is promoted by substoichiometric amounts (down to 34 mol %) of inexpensive trichlorotriazine (TCT), is introduced. This is the first example of a TCT-mediated dihydroxychlorination of an OH-containing substrate (e.g., alcohols and carboxylic acids) in which all three chlorine atoms of TCT are transferred to the starting material. The consequently enhanced atom economy facilitates a significantly improved waste balance (E-factors down to 4), cost efficiency, and scalability (>50 g). Furthermore, the current procedure is distinguished by high levels of functional-group compatibility and stereoselectivity, as only weakly acidic cyanuric acid is released as exclusive byproduct. Finally, a one-pot protocol for the preparation of amines, azides, ethers, and sulfides enabled the synthesis of the drug rivastigmine with twofold S N 2 inversion, which demonstrates the high practical value of the presented method. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Proceedings of the International Conference on Applications of High Precision Atomic and Nuclear Methods

    International Nuclear Information System (INIS)

    Olariu, Agata; Stenstroem, Kristina; Hellborg, Ragnar

    2005-01-01

    This volume presents the Proceedings of the International Conference on Applications of High Precision Atomic and Nuclear Methods, held in Neptun, Romania from 2nd to 6th of September 2002. The conference was organized by The Center of Excellence of the European Commission: Inter-Disciplinary Research and Applications based on Nuclear and Atomic Physics (IDRANAP) from Horia Hulubei National Institute for Physics and Nuclear Engineering, IFIN-HH, Bucharest-Magurele, Romania. The meeting gathered 66 participants from 25 different laboratories in 11 countries, namely: Belgium, Bulgaria, France, Germany, Hungary, Poland, Portugal, Romania, Slovakia and Sweden. Non European delegate came from Japan. The topics covered by the conference were as follows: - Environment: air, water and soil pollution, pollution with heavy elements and with radioisotopes, bio-monitoring (10 papers); - Radionuclide metrology (10 papers); - Ion beam based techniques for characterization of materials surface, ERDA, PIXE, PIGE, computer simulations, materials modifications, wear, corrosion (10 papers) ; - Accelerator Mass Spectrometry and applications in environment, archaeology, and medicine (7 papers); - Application of neutron spectrometry in condensed matter (1 paper); - Advanced techniques, facilities and applications (11). Seventeen invited speakers covered through overview talks the main parts of these topics. The book contains the overview talks, oral contributions and poster contributions

  10. Proceedings of the international symposium on atomic, molecular, and condensed matter theory and computational methods

    International Nuclear Information System (INIS)

    Loewdin, Per-Olov; Oehrn, N.Y.; Sabin, J.R.; Zerner, M.C.

    1993-01-01

    After an introduction and a personal (World War II and postwar) retrospective by C.C.J. Roothaan, 69 papers are presented in fields of quantum biology, quantum chemistry, and condensed matter physics; topics covered include advanced scientific computing, interaction of photons and matter, quantum molecular dynamics, electronic structure methods, polymeric systems, and quantum chemical methods for extended systems. An author index is included

  11. Impact of Including Authentic Inquiry Experiences in Methods Courses for Pre-Service Secondary Teachers

    Science.gov (United States)

    Slater, T. F.; Elfring, L.; Novodvorsky, I.; Talanquer, V.; Quintenz, J.

    2007-12-01

    Science education reform documents universally call for students to have authentic and meaningful experiences using real data in the context of their science education. The underlying philosophical position is that students analyzing data can have experiences that mimic actual research. In short, research experiences that reflect the scientific spirit of inquiry potentially can: prepare students to address real world complex problems; develop students' ability to use scientific methods; prepare students to critically evaluate the validity of data or evidence and of the consequent interpretations or conclusions; teach quantitative skills, technical methods, and scientific concepts; increase verbal, written, and graphical communication skills; and train students in the values and ethics of working with scientific data. However, it is unclear what the broader pre-service teacher preparation community is doing in preparing future teachers to promote, manage, and successful facilitate their own students in conducting authentic scientific inquiry. Surveys of undergraduates in secondary science education programs suggests that students have had almost no experiences themselves in conducting open scientific inquiry where they develop researchable questions, design strategies to pursue evidence, and communicate data-based conclusions. In response, the College of Science Teacher Preparation Program at the University of Arizona requires all students enrolled in its various science teaching methods courses to complete an open inquiry research project and defend their findings at a specially designed inquiry science mini-conference at the end of the term. End-of-term surveys show that students enjoy their research experience and believe that this experience enhances their ability to facilitate their own future students in conducting open inquiry.

  12. Comparison of some biased estimation methods (including ordinary subset regression) in the linear model

    Science.gov (United States)

    Sidik, S. M.

    1975-01-01

    Ridge, Marquardt's generalized inverse, shrunken, and principal components estimators are discussed in terms of the objectives of point estimation of parameters, estimation of the predictive regression function, and hypothesis testing. It is found that as the normal equations approach singularity, more consideration must be given to estimable functions of the parameters as opposed to estimation of the full parameter vector; that biased estimators all introduce constraints on the parameter space; that adoption of mean squared error as a criterion of goodness should be independent of the degree of singularity; and that ordinary least-squares subset regression is the best overall method.

  13. Determination of mercury in ash and soil samples by oxygen flask combustion method-Cold vapor atomic fluorescence spectrometry (CVAFS)

    International Nuclear Information System (INIS)

    Geng Wenhua; Nakajima, Tsunenori; Takanashi, Hirokazu; Ohki, Akira

    2008-01-01

    A simple method was developed for the determination of mercury (Hg) in coal fly ash (CFA), waste incineration ash (WIA), and soil by use of oxygen flask combustion (OFC) followed by cold vapor atomic fluorescence spectrometry (CVAFS). A KMnO 4 solution was used as an absorbent in the OFC method, and the sample containing a combustion agent and an ash or soil sample was combusted by the OFC method. By use of Hg-free graphite as the combustion agent, the determination of Hg in ash and soil was successfully carried out; the Hg-free graphite was prepared by use of a mild pyrolysis procedure at 500 deg. C. For six certified reference materials (three CFA samples and three soil samples), the values of Hg obtained by this method were in good agreement with the certified or reference values. In addition, real samples including nine CFAs collected from some coal-fired power plants, five WIAs collected from waste incineration plants, and two soils were analyzed by the present method, and the data were compared to those from microwave-acid digestion (MW-AD) method

  14. Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods.

    Science.gov (United States)

    Kassem, Summer; Ahmed, Marawan; El-Sheikh, Salah; Barakat, Khaled H

    2015-11-01

    Entropy of binding constitutes a major, and in many cases a detrimental, component of the binding affinity in biomolecular interactions. While the enthalpic part of the binding free energy is easier to calculate, estimating the entropy of binding is further more complicated. A precise evaluation of entropy requires a comprehensive exploration of the complete phase space of the interacting entities. As this task is extremely hard to accomplish in the context of conventional molecular simulations, calculating entropy has involved many approximations. Most of these golden standard methods focused on developing a reliable estimation of the conformational part of the entropy. Here, we review these methods with a particular emphasis on the different techniques that extract entropy from atomic fluctuations. The theoretical formalisms behind each method is explained highlighting its strengths as well as its limitations, followed by a description of a number of case studies for each method. We hope that this brief, yet comprehensive, review provides a useful tool to understand these methods and realize the practical issues that may arise in such calculations. Copyright © 2015 Elsevier Inc. All rights reserved.

  15. Use of the potentiometric titration method to investigate heterogeneous systems including phosphorylated complexones

    International Nuclear Information System (INIS)

    Tereshin, G.S.; Kharitonova, L.K.; Kuznetsova, O.B.

    1979-01-01

    Heterogeneous systems Y(NO 3 ) 3 (YCl 3 )-Hsub(n)L-KNO 3 (KCl)-H 2 O are investigated by potentiometric titration (with coulomb-meter generation of oH - ions). Hsub(n)L is one of the following: oxyethylidendiphosphonic; aminobenzilidendiphosphonic; glycine-bis-methyl-phosphonic; nitrilotrimethylphosphonic (H 6 L) and ethylenediaminetetramethylphosphonic acids. The range of the exsistence of YHsub(nL3)LxyH 2 O has been determined. The possibility of using potentiometric titration for investigating heterogeneous systems is demonstrated by the stUdy of the system Y(NO 3 ) 3 -H 6 L-KOH-H 2 o by the method of residual concentration. The two methods have shown that at pH 3 LxyH 2 O; at pH=6, KYH 2 Lxy'H 2 O, and at pH=7, K 2 YHLxy''H 2 O. The complete solubility products of nitrilotrimethylphosphonates are evaluated

  16. A convolution method for predicting mean treatment dose including organ motion at imaging

    International Nuclear Information System (INIS)

    Booth, J.T.; Zavgorodni, S.F.; Royal Adelaide Hospital, SA

    2000-01-01

    Full text: The random treatment delivery errors (organ motion and set-up error) can be incorporated into the treatment planning software using a convolution method. Mean treatment dose is computed as the convolution of a static dose distribution with a variation kernel. Typically this variation kernel is Gaussian with variance equal to the sum of the organ motion and set-up error variances. We propose a novel variation kernel for the convolution technique that additionally considers the position of the mobile organ in the planning CT image. The systematic error of organ position in the planning CT image can be considered random for each patient over a population. Thus the variance of the variation kernel will equal the sum of treatment delivery variance and organ motion variance at planning for the population of treatments. The kernel is extended to deal with multiple pre-treatment CT scans to improve tumour localisation for planning. Mean treatment doses calculated with the convolution technique are compared to benchmark Monte Carlo (MC) computations. Calculations of mean treatment dose using the convolution technique agreed with MC results for all cases to better than ± 1 Gy in the planning treatment volume for a prescribed 60 Gy treatment. Convolution provides a quick method of incorporating random organ motion (captured in the planning CT image and during treatment delivery) and random set-up errors directly into the dose distribution. Copyright (2000) Australasian College of Physical Scientists and Engineers in Medicine

  17. System and method for detecting components of a mixture including a valving scheme for competition assays

    Energy Technology Data Exchange (ETDEWEB)

    Koh, Chung-Yan; Piccini, Matthew E.; Singh, Anup K.

    2017-09-19

    Examples are described including measurement systems for conducting competition assays. A first chamber of an assay device may be loaded with a sample containing a target antigen. The target antigen in the sample may be allowed to bind to antibody-coated beads in the first chamber. A control layer separating the first chamber from a second chamber may then be opened to allow a labeling agent loaded in a first portion of the second chamber to bind to any unoccupied sites on the antibodies. A centrifugal force may then be applied to transport the beads through a density media to a detection region for measurement by a detection unit.

  18. System and method for detecting components of a mixture including a valving scheme for competition assays

    Science.gov (United States)

    Koh, Chung-Yan; Piccini, Matthew E.; Singh, Anup K.

    2017-07-11

    Examples are described including measurement systems for conducting competition assays. A first chamber of an assay device may be loaded with a sample containing a target antigen. The target antigen in the sample may be allowed to bind to antibody-coated beads in the first chamber. A control layer separating the first chamber from a second chamber may then be opened to allow a labeling agent loaded in a first portion of the second chamber to bind to any unoccupied sites on the antibodies. A centrifugal force may then be applied to transport the beads through a density media to a detection region for measurement by a detection unit.

  19. Electromagnetic Radiation : Variational Methods, Waveguides and Accelerators Including seminal papers of Julian Schwinger

    CERN Document Server

    Milton, Kimball A

    2006-01-01

    This is a graduate level textbook on the theory of electromagnetic radiation and its application to waveguides, transmission lines, accelerator physics and synchrotron radiation. It has grown out of lectures and manuscripts by Julian Schwinger prepared during the war at MIT's Radiation Laboratory, updated with material developed by Schwinger at UCLA in the 1970s and 1980s, and by Milton at the University of Oklahoma since 1994. The book includes a great number of straightforward and challenging exercises and problems. It is addressed to students in physics, electrical engineering, and applied mathematics seeking a thorough introduction to electromagnetism with emphasis on radiation theory and its applications.

  20. A Pragmatic Smoothing Method for Improving the Quality of the Results in Atomic Spectroscopy

    Science.gov (United States)

    Bennun, Leonardo

    2017-07-01

    A new smoothing method for the improvement on the identification and quantification of spectral functions based on the previous knowledge of the signals that are expected to be quantified, is presented. These signals are used as weighted coefficients in the smoothing algorithm. This smoothing method was conceived to be applied in atomic and nuclear spectroscopies preferably to these techniques where net counts are proportional to acquisition time, such as particle induced X-ray emission (PIXE) and other X-ray fluorescence spectroscopic methods, etc. This algorithm, when properly applied, does not distort the form nor the intensity of the signal, so it is well suited for all kind of spectroscopic techniques. This method is extremely effective at reducing high-frequency noise in the signal much more efficient than a single rectangular smooth of the same width. As all of smoothing techniques, the proposed method improves the precision of the results, but in this case we found also a systematic improvement on the accuracy of the results. We still have to evaluate the improvement on the quality of the results when this method is applied over real experimental results. We expect better characterization of the net area quantification of the peaks, and smaller Detection and Quantification Limits. We have applied this method to signals that obey Poisson statistics, but with the same ideas and criteria, it could be applied to time series. In a general case, when this algorithm is applied over experimental results, also it would be required that the sought characteristic functions, required for this weighted smoothing method, should be obtained from a system with strong stability. If the sought signals are not perfectly clean, this method should be carefully applied

  1. A Hartree-Fock-Slater-Boltzmann-Saha method for detailed atomic structure and equation of state of plasmas

    International Nuclear Information System (INIS)

    Jiang Minhao; Meng Xujun

    2005-01-01

    The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)

  2. Decoding Facial Esthetics to Recreate an Esthetic Hairline: A Method Which Includes Forehead Curvature.

    Science.gov (United States)

    Garg, Anil K; Garg, Seema

    2017-01-01

    The evidence suggests that our perception of physical beauty is based on how closely the features of one's face reflect phi (the golden ratio) in their proportions. By that extension, it must certainly be possible to use a mathematical parameter to design an anterior hairline in all faces. To establish a user-friendly method to design an anterior hairline in cases of male pattern alopecia. We need a flexible measuring tape and skin marker. A reference point A (glabella) is taken in between eyebrows. Mark point E, near the lateral canthus, 8 cm horizontal on either side from the central point A. A mid-frontal point (point B) is marked 8 cm from point A on the forehead in a mid-vertical plane. The frontotemporal points (C and C') are marked on the frontotemporal area, 8 cm in a horizontal plane from point B and 8 cm in a vertical plane from point E. The temporal peak points (D and D') are marked on the line joining the frontotemporal point C to the lateral canthus point E, slightly more than halfway toward lateral canthus, usually 5 cm from the frontotemporal point C. This line makes an anterior border of the temporal triangle. We have conducted a study with 431 cases of male pattern alopecia. The average distance of the mid-frontal point from glabella was 7.9 cm. The patient satisfaction reported was 94.7%. Our method gives a skeletal frame of the anterior hairline with minimal criteria, with no need of visual imagination and experience of the surgeon. It automatically takes care of the curvature of the forehead and is easy to use for a novice surgeon.

  3. The method of atomic absorption spectrophotometry for determining of cadmium in fruit and vegetable products

    International Nuclear Information System (INIS)

    Brzozowska, B.

    1977-01-01

    The method of atomic absorption with the technique of standard addition was used for determination of cadmium in the following tinned products: green peas, cut bean pods, sorel, stewed black currants, greengage plums, orange juice. The products were dry mineralized. Each mineralizate was divided into three portions, known amounts of cadmium were added to two portions and all portions were supplemented to a defined volume. Determinations were performed using a Pye Unicam SP 90 A spectrophotometer and they served as a base for plotting a curve in the system: absorbance - concentration of added metal. The curve was extrapolated to zero absorbance for reading directly the content of the metal in the product. This content was in the range from 10 to 80 μg/kg at variance coefficient 5-15% and the recovery was 80-130%. (author)

  4. Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method

    Energy Technology Data Exchange (ETDEWEB)

    Zacate, M. O., E-mail: zacatem1@nku.edu [Northern Kentucky University, Department of Physics, Geology, and Engineering Technology (United States)

    2016-12-15

    With the aim of developing a transferable potential set capable of predicting defect formation, defect association, and diffusion properties in a wide range of intermetallic compounds, the present study was undertaken to test parameterization strategies for determining empirical pair-wise interaction parameters in the modified embedded atom method (MEAM) developed by Baskes and coworkers. This report focuses on indium-solute and indium-vacancy interactions in FCC and BCC metals, for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison. Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities: (1) lattice parameters, formation enthalpies, and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and (2) dilute solution enthalpies in metals as predicted by Miedema’s semi-empirical model.

  5. A new image correction method for live cell atomic force microscopy

    International Nuclear Information System (INIS)

    Shen, Y; Sun, J L; Zhang, A; Hu, J; Xu, L X

    2007-01-01

    During live cell imaging via atomic force microscopy (AFM), the interactions between the AFM probe and the membrane yield distorted cell images. In this work, an image correction method was developed based on the force-distance curve and the modified Hertzian model. The normal loading and lateral forces exerted on the cell membrane by the AFM tip were both accounted for during the scanning. Two assumptions were made in modelling based on the experimental measurements: (1) the lateral force on the endothelial cells was linear to the height; (2) the cell membrane Young's modulus could be derived from the displacement measurement of a normal force curve. Results have shown that the model could be used to recover up to 30% of the actual cell height depending on the loading force. The accuracy of the model was also investigated with respect to the loading force and mechanical property of the cell membrane

  6. A new image correction method for live cell atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Y; Sun, J L; Zhang, A; Hu, J; Xu, L X [College of Life Science and Biotechnology, Shanghai Jiao Tong University, Shanghai 200030 (China)

    2007-04-21

    During live cell imaging via atomic force microscopy (AFM), the interactions between the AFM probe and the membrane yield distorted cell images. In this work, an image correction method was developed based on the force-distance curve and the modified Hertzian model. The normal loading and lateral forces exerted on the cell membrane by the AFM tip were both accounted for during the scanning. Two assumptions were made in modelling based on the experimental measurements: (1) the lateral force on the endothelial cells was linear to the height; (2) the cell membrane Young's modulus could be derived from the displacement measurement of a normal force curve. Results have shown that the model could be used to recover up to 30% of the actual cell height depending on the loading force. The accuracy of the model was also investigated with respect to the loading force and mechanical property of the cell membrane.

  7. Method for atmospheric pressure reactive atom plasma processing for surface modification

    Science.gov (United States)

    Carr, Jeffrey W [Livermore, CA

    2009-09-22

    Reactive atom plasma processing can be used to shape, polish, planarize and clean the surfaces of difficult materials with minimal subsurface damage. The apparatus and methods use a plasma torch, such as a conventional ICP torch. The workpiece and plasma torch are moved with respect to each other, whether by translating and/or rotating the workpiece, the plasma, or both. The plasma discharge from the torch can be used to shape, planarize, polish, and/or clean the surface of the workpiece, as well as to thin the workpiece. The processing may cause minimal or no damage to the workpiece underneath the surface, and may involve removing material from the surface of the workpiece.

  8. Study of the embedded atom method of atomistic calculations for metals and alloys

    International Nuclear Information System (INIS)

    Johnson, R.A.

    1990-10-01

    Two projects were completed in the past year. The stability of a series of binary alloys was calculated using the embedded-atom method (EAM) with an analytic form for two-body potentials derived previously. Both disordered alloys and intermetallic compounds with the L1 0 and L1 2 structures were studied. The calculated heats of solution of alloys of Cu, Ag, Au, Ni, and Pt were satisfactory, while results for alloys containing Pd were too high. Atomistic calculations using the EAM were also carried out for point defects in hcp metals. By comparison with results in the literature, it was found that many body effects from the EAM significantly alter predicted physical properties of hcp metals. For example, the EAM calculations yield anisotropic vacancy diffusion with greater vacancy mobility in the basal plane, and imply that diffusion will start at a lower fraction of the melting temperature

  9. Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2017-04-01

    A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

  10. Consensus for nonmelanoma skin cancer treatment: basal cell carcinoma, including a cost analysis of treatment methods.

    Science.gov (United States)

    Kauvar, Arielle N B; Cronin, Terrence; Roenigk, Randall; Hruza, George; Bennett, Richard

    2015-05-01

    Basal cell carcinoma (BCC) is the most common cancer in the US population affecting approximately 2.8 million people per year. Basal cell carcinomas are usually slow-growing and rarely metastasize, but they do cause localized tissue destruction, compromised function, and cosmetic disfigurement. To provide clinicians with guidelines for the management of BCC based on evidence from a comprehensive literature review, and consensus among the authors. An extensive review of the medical literature was conducted to evaluate the optimal treatment methods for cutaneous BCC, taking into consideration cure rates, recurrence rates, aesthetic and functional outcomes, and cost-effectiveness of the procedures. Surgical approaches provide the best outcomes for BCCs. Mohs micrographic surgery provides the highest cure rates while maximizing tissue preservation, maintenance of function, and cosmesis. Mohs micrographic surgery is an efficient and cost-effective procedure and remains the treatment of choice for high-risk BCCs and for those in cosmetically sensitive locations. Nonsurgical modalities may be used for low-risk BCCs when surgery is contraindicated or impractical, but the cure rates are lower.

  11. Physics of atoms and molecules

    International Nuclear Information System (INIS)

    Bransden, B.H.; Joachain, C.J.

    1983-01-01

    This book presents a unified account of the physics of atoms and molecules at a level suitable for second- and third-year undergraduate students of physics and physical chemistry. Following a brief historical introduction to the subject the authors outline the ideas and approximation methods of quantum mechanics to be used later in the book. Six chapters look at the structure of atoms and the interactions between atoms and electromagnetic radiation. The authors then move on to describe the structure of molecules and molecular spectra. Three chapters deal with atomic collisions, the scattering of electrons by atoms and the scattering of atoms by atoms. The concluding chapter considers a few of the many important applications of atomic physics within astrophysics, laser technology, and nuclear fusion. Problems are given at the end of each chapter, with hints at the solutions in an appendix. Other appendices include various special topics and derivations together with useful tables of units. (author)

  12. Investigation of the structure change of atomic shells due to uranium ionization by the Dirac-Fock-Slater method

    International Nuclear Information System (INIS)

    Shchornak, G.

    1979-01-01

    The influence of outer vacancies in the atomic shells of uranium on the atomic shell structure is claculated by the Dirac-Fock-Slater method. It is found out that the energy of the X-ray transitions increases due to the detachment of the electrons with the lowest binding energies. The electron detachment from the subshells of the 4f level gives rise to negative energy shifts of the X-ray transitions.(author)

  13. AN INTELLIGENT NEURO-FUZZY TERMINAL SLIDING MODE CONTROL METHOD WITH APPLICATION TO ATOMIC FORCE MICROSCOPE

    Directory of Open Access Journals (Sweden)

    Seied Yasser Nikoo

    2016-11-01

    Full Text Available In this paper, a neuro-fuzzy fast terminal sliding mode control method is proposed for controlling a class of nonlinear systems with bounded uncertainties and disturbances. In this method, a nonlinear terminal sliding surface is firstly designed. Then, this sliding surface is considered as input for an adaptive neuro-fuzzy inference system which is the main controller. A proportinal-integral-derivative controller is also used to asist the neuro-fuzzy controller in order to improve the performance of the system at the begining stage of control operation. In addition, bee algorithm is used in this paper to update the weights of neuro-fuzzy system as well as the parameters of the proportinal-integral-derivative controller. The proposed control scheme is simulated for vibration control in a model of atomic force microscope system and the results are compared with conventional sliding mode controllers. The simulation results show that the chattering effect in the proposed controller is decreased in comparison with the sliding mode and the terminal sliding mode controllers. Also, the method provides the advantages of fast convergence and low model dependency compared to the conventional methods.

  14. Development method of Hybrid Energy Storage System, including PEM fuel cell and a battery

    International Nuclear Information System (INIS)

    Ustinov, A; Khayrullina, A; Khmelik, M; Sveshnikova, A; Borzenko, V

    2016-01-01

    Development of fuel cell (FC) and hydrogen metal-hydride storage (MH) technologies continuously demonstrate higher efficiency rates and higher safety, as hydrogen is stored at low pressures of about 2 bar in a bounded state. A combination of a FC/MH system with an electrolyser, powered with a renewable source, allows creation of an almost fully autonomous power system, which could potentially replace a diesel-generator as a back-up power supply. However, the system must be extended with an electro-chemical battery to start-up the FC and compensate the electric load when FC fails to deliver the necessary power. Present paper delivers the results of experimental and theoretical investigation of a hybrid energy system, including a proton exchange membrane (PEM) FC, MH- accumulator and an electro-chemical battery, development methodology for such systems and the modelling of different battery types, using hardware-in-the-loop approach. The economic efficiency of the proposed solution is discussed using an example of power supply of a real town of Batamai in Russia. (paper)

  15. Development method of Hybrid Energy Storage System, including PEM fuel cell and a battery

    Science.gov (United States)

    Ustinov, A.; Khayrullina, A.; Borzenko, V.; Khmelik, M.; Sveshnikova, A.

    2016-09-01

    Development of fuel cell (FC) and hydrogen metal-hydride storage (MH) technologies continuously demonstrate higher efficiency rates and higher safety, as hydrogen is stored at low pressures of about 2 bar in a bounded state. A combination of a FC/MH system with an electrolyser, powered with a renewable source, allows creation of an almost fully autonomous power system, which could potentially replace a diesel-generator as a back-up power supply. However, the system must be extended with an electro-chemical battery to start-up the FC and compensate the electric load when FC fails to deliver the necessary power. Present paper delivers the results of experimental and theoretical investigation of a hybrid energy system, including a proton exchange membrane (PEM) FC, MH- accumulator and an electro-chemical battery, development methodology for such systems and the modelling of different battery types, using hardware-in-the-loop approach. The economic efficiency of the proposed solution is discussed using an example of power supply of a real town of Batamai in Russia.

  16. Interferometric measurement of lines shift in flames in connection with interpretation of lined absorption method in atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    L'vov, B.V.; Polzik, L.K.; Katskov, D.A.; Kruglikova, L.P.

    1975-01-01

    This paper is concerned with interferometric measuring of the line shift in flames in the view of interpretation of absorption lines in the atomic absorption spectroscopy. The newly measured line shifts were compared to the known data on Lorentz broadening of the same lines obtained by methods free of the systematic errors. The resonant lines of the alkaline earth elements (Sr, Ca, Ba) were investigated. To reduce self-absorption in the flame the solutions with minimum concentrations of the elements were used. The computation scheme includes the spectrometer apparatus width and line broadening due to the self-absorption. Formulae are given for computing the values studied. Good agreement was observed between the computed and experimental results. Error analysis was performed. It was concluded that any line shifts in the hydrocarbons were correctly taken into an account in the absolute computations of absorption

  17. Quasi-spin method in the case of j-j coupling in a shell of equivalent atomic electrons

    International Nuclear Information System (INIS)

    Savichyus, E.G.; Kanyauskas, Yu.M.; Rudzikas, Z.B.

    1979-01-01

    Mathematical apparatus of the theory of multielectronic atoms and ions in the case of j-j coupling in a shell of equivalent electrons is built. Quasi-spin method is used. The scheme of the investigation is the following: 1. Tensorial properties of the operators in quasi-spin space are considered. 2. Matrix elements of these operators are built and with the help of Wigner-Eckart theorem the dependence of the matrix elements upon the projection, including the quasi-spin projection, of the quantity of electrons in jj-subshell, is determined. 3. Subgenealogical coefficients (genealogical coefficients presented in quasi-spin space) are determined and some of their properties are investigated. The tables of subgenealogical coefficients for j=5/2, 7/2 are presented

  18. Comparison of type and frequency of chromosome aberrations by conventional and G-staining methods in Hiroshima atomic bomb survivors

    International Nuclear Information System (INIS)

    Ohtaki, Kazuo; Shimba, Hachiro; Sofuni, Toshio; Awa, A.A.

    1982-07-01

    Somatic chromosomes derived from cultured lymphocytes of 23 atomic bomb survivors of Hiroshima were analyzed to determine the type and frequency of radiation-induced structural aberrations, using in sequence the ordinary staining method (O-method) and the trypsin G-banding method (G-method). Of 896 cells examined, 342 were found to contain induced aberrations, including 31 cells in which the precise identification of the type of aberrations was not possible even by the G-method. The number of chromosome aberrations observed was 376 in the 311 cells where aberrant precise identification was possible. The majority (288 or 76.6%) were intra- or inter-chromosomal symmetric exchanges due to a two-break event, while only 24 were found to be asymmetric exchanges (dicentrics, rings, and interstitial deletions). Further, there were 28 aberrations showing acentric fragments and terminal deletions, and the remaining 36 were complex intra- and inter-chromosomal exchanges involving three or more breaks which result in insertions and double translocations. A comparative karyotype analysis of the same metaphases examined by the sequential 0- And G-methods was carried out independently on 361 aberrations, mostly of the symmetric type. It was found that 78 (21.6%) of the 361 were detected only by the G-method; among these were 14 paracentric inversions, 48 reciprocal interchanges of chromosome segments with either equal length (11) or unequal length (37), 14 minor deletions and 2 complex rearrangements, all of which were nevertheless judged to fall within the normal range of variation by theO-method. In contrast, 25 aberrations detected in O-method chromosomes which were overcontracted or twisted, were shown to have normal banding patterns by the G-method. (author)

  19. A numerical study of spin-dependent organization of alkali-metal atomic clusters using density-functional method

    Energy Technology Data Exchange (ETDEWEB)

    Liu Xuan, E-mail: liu.x.ad@m.titech.ac.jp; Ito, Haruhiko [Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology (Japan); Torikai, Eiko [Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi (Japan)

    2012-08-15

    We calculate the different geometric isomers of spin clusters composed of a small number of alkali-metal atoms using the UB3LYP density-functional method. The electron density distribution of clusters changes according to the value of total spin. Steric structures as well as planar structures arise when the number of atoms increases. The lowest spin state is the most stable and Li{sub n}, Na{sub n}, K{sub n}, Rb{sub n}, and Cs{sub n} with n = 2-8 can be formed in higher spin states. In the highest spin state, the preparation of clusters depends on the kind and the number of constituent atoms. The interaction energy between alkali-metal atoms and rare-gas atoms is smaller than the binding energy of spin clusters. Consequently, it is possible to self-organize the alkali-metal-atom clusters on a non-wetting substrate coated with rare-gas atoms.

  20. Spectral fitting method for the solution of time-dependent Schroedinger equations: Applications to atoms in intense laser fields

    International Nuclear Information System (INIS)

    Qiao Haoxue; Cai Qingyu; Rao Jianguo; Li Baiwen

    2002-01-01

    A spectral fitting method for solving the time-dependent Schroedinger equation has been developed and applied to the atom in intense laser fields. This method allows us to obtain a highly accurate time-dependent wave function with a contribution from the high-order term of Δt. Moreover, the time-dependent wave function is determined on a small number of discrete mesh points, thus making calculations simple and accurate. This method is illustrated by computing wave functions and harmonic generation spectra of a model atom in laser fields

  1. A method to provide rapid in situ determination of tip radius in dynamic atomic force microscopy

    International Nuclear Information System (INIS)

    Santos, Sergio; Guang Li; Souier, Tewfik; Gadelrab, Karim; Chiesa, Matteo; Thomson, Neil H.

    2012-01-01

    We provide a method to characterize the tip radius of an atomic force microscopy in situ by monitoring the dynamics of the cantilever in ambient conditions. The key concept is that the value of free amplitude for which transitions from the attractive to repulsive force regimes are observed, strongly depends on the curvature of the tip. In practice, the smaller the value of free amplitude required to observe a transition, the sharper the tip. This general behavior is remarkably independent of the properties of the sample and cantilever characteristics and shows the strong dependence of the transitions on the tip radius. The main advantage of this method is rapid in situ characterization. Rapid in situ characterization enables one to continuously monitor the tip size during experiments. Further, we show how to reproducibly shape the tip from a given initial size to any chosen larger size. This approach combined with the in situ tip size monitoring enables quantitative comparison of materials measurements between samples. These methods are set to allow quantitative data acquisition and make direct data comparison readily available in the community.

  2. Formulation of probabilistic models of protein structure in atomic detail using the reference ratio method.

    Science.gov (United States)

    Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas

    2014-02-01

    We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. Copyright © 2013 Wiley Periodicals, Inc.

  3. Atomic layer deposition-A novel method for the ultrathin coating of minitablets.

    Science.gov (United States)

    Hautala, Jaana; Kääriäinen, Tommi; Hoppu, Pekka; Kemell, Marianna; Heinämäki, Jyrki; Cameron, David; George, Steven; Juppo, Anne Mari

    2017-10-05

    We introduce atomic layer deposition (ALD) as a novel method for the ultrathin coating (nanolayering) of minitablets. The effects of ALD coating on the tablet characteristics and taste masking were investigated and compared with the established coating method. Minitablets containing bitter tasting denatonium benzoate were coated by ALD using three different TiO 2 nanolayer thicknesses (number of deposition cycles). The established coating of minitablets was performed in a laboratory-scale fluidized-bed apparatus using four concentration levels of aqueous Eudragit ® E coating polymer. The coated minitablets were studied with respect to the surface morphology, taste masking capacity, in vitro disintegration and dissolution, mechanical properties, and uniformity of content. The ALD thin coating resulted in minimal increase in the dimensions and weight of minitablets in comparison to original tablet cores. Surprisingly, ALD coating with TiO 2 nanolayers decreased the mechanical strength, and accelerated the in vitro disintegration of minitablets. Unlike previous studies, the studied levels of TiO 2 nanolayers on tablets were also inadequate for effective taste masking. In summary, ALD permits a simple and rapid method for the ultrathin coating (nanolayering) of minitablets, and provides nanoscale-range TiO 2 coatings on porous minitablets. More research, however, is needed to clarify its potential in tablet taste masking applications. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Methods to extract information on the atomic and molecular states from scientific abstracts

    International Nuclear Information System (INIS)

    Sasaki, Akira; Ueshima, Yutaka; Yamagiwa, Mitsuru; Murata, Masaki; Kanamaru, Toshiyuki; Shirado, Tamotsu; Isahara, Hitoshi

    2005-01-01

    We propose a new application of information technology to recognize and extract expressions of atomic and molecular states from electrical forms of scientific abstracts. Present results will help scientists to understand atomic states as well as the physics discussed in the articles. Combining with the internet search engines, it will make one possible to collect not only atomic and molecular data but broader scientific information over a wide range of research fields. (author)

  5. Green method for ultrasensitive determination of Hg in natural waters by electrothermal-atomic absorption spectrometry following sono-induced cold vapor generation and 'in-atomizer trapping'

    International Nuclear Information System (INIS)

    Gil, Sandra; Lavilla, Isela; Bendicho, Carlos

    2007-01-01

    Sono-induced cold vapor generation (SI-CVG) has been used for the first time in combination with a graphite furnace atomizer for determination of Hg in natural waters by electrothermal-atomic absorption spectrometry after in situ trapping onto a noble metal-pretreated platform (Pd, Pt or Rh) inserted into a graphite tube. The system allows 'in-atomizer trapping' of Hg without the use of conventional reduction reactions based on sodium borohydride or tin chloride in acid medium for cold vapor generation. The sono-induced reaction is accomplished by applying ultrasound irradiation to the sample solution containing Hg(II) in the presence of an organic compound such as formic acid. As this organic acid is partly degraded upon ultrasound irradiation to yield CO, CO 2 , H 2 and H 2 O, the amount of lab wastes is minimized and a green methodology is achieved. For this purpose, experimental variables influencing the generation/trapping process are fully investigated. The limit of detection for a 10 min trapping time and 10 mL sample volume was 0.03 μg L -1 (Integrated absorbance) and the repeatability expressed as relative standard deviation was about 3%. Carbonates and chlorides at 100 mg L -1 level caused a signal depression by 20-30%. The enhanced trapping efficiency observed with the sono-induced cold vapor generation as compared with 'in-atomizer trapping' methods employing chemical vapor generation is discussed. A reaction pathway for SI-CVG is proposed on the basis of the current knowledge for synthesis of noble metal nanoparticles by ultrasound

  6. Beyond the Floquet theorem: generalized Floquet formalisms and quasienergy methods for atomic and molecular multiphoton processes in intense laser fields

    Science.gov (United States)

    Chu, Shih-I.; Telnov, Dmitry A.

    2004-02-01

    The advancement of high-power and short-pulse laser technology in the past two decades has generated considerable interest in the study of multiphoton and very high-order nonlinear optical processes of atomic and molecular systems in intense and superintense laser fields, leading to the discovery of a host of novel strong-field phenomena which cannot be understood by the conventional perturbation theory. The Floquet theorem and the time-independent Floquet Hamiltonian method are powerful theoretical framework for the study of bound-bound multiphoton transitions driven by periodically time-dependent fields. However, there are a number of significant strong-field processes cannot be directly treated by the conventional Floquet methods. In this review article, we discuss several recent developments of generalized Floquet theorems, formalisms, and quasienergy methods, beyond the conventional Floquet theorem, for accurate nonperturbative treatment of a broad range of strong-field atomic and molecular processes and phenomena of current interests. Topics covered include (a) artificial intelligence (AI)-most-probable-path approach (MPPA) for effective treatment of ultralarge Floquet matrix problem; (b) non-Hermitian Floquet formalisms and complex quasienergy methods for nonperturbative treatment of bound-free and free-free processes such as multiphoton ionization (MPI) and above-threshold ionization (ATI) of atoms and molecules, multiphoton dissociation (MPD) and above-threshold dissociation (ATD) of molecules, chemical bond softening and hardening, charge-resonance enhanced ionization (CREI) of molecular ions, and multiple high-order harmonic generation (HHG), etc.; (c) many-mode Floquet theorem (MMFT) for exact treatment of multiphoton processes in multi-color laser fields with nonperiodic time-dependent Hamiltonian; (d) Floquet-Liouville supermatrix (FLSM) formalism for exact nonperturbative treatment of time-dependent Liouville equation (allowing for relaxations and

  7. Beyond the Floquet theorem: generalized Floquet formalisms and quasienergy methods for atomic and molecular multiphoton processes in intense laser fields

    International Nuclear Information System (INIS)

    Chu, S.-I.; Telnov, D.A.

    2004-01-01

    The advancement of high-power and short-pulse laser technology in the past two decades has generated considerable interest in the study of multiphoton and very high-order nonlinear optical processes of atomic and molecular systems in intense and superintense laser fields, leading to the discovery of a host of novel strong-field phenomena which cannot be understood by the conventional perturbation theory. The Floquet theorem and the time-independent Floquet Hamiltonian method are powerful theoretical framework for the study of bound-bound multiphoton transitions driven by periodically time-dependent fields. However, there are a number of significant strong-field processes cannot be directly treated by the conventional Floquet methods. In this review article, we discuss several recent developments of generalized Floquet theorems, formalisms, and quasienergy methods, beyond the conventional Floquet theorem, for accurate nonperturbative treatment of a broad range of strong-field atomic and molecular processes and phenomena of current interests. Topics covered include (a) artificial intelligence (AI)-most-probable-path approach (MPPA) for effective treatment of ultralarge Floquet matrix problem; (b) non-Hermitian Floquet formalisms and complex quasienergy methods for nonperturbative treatment of bound-free and free-free processes such as multiphoton ionization (MPI) and above-threshold ionization (ATI) of atoms and molecules, multiphoton dissociation (MPD) and above-threshold dissociation (ATD) of molecules, chemical bond softening and hardening, charge-resonance enhanced ionization (CREI) of molecular ions, and multiple high-order harmonic generation (HHG), etc.; (c) many-mode Floquet theorem (MMFT) for exact treatment of multiphoton processes in multi-color laser fields with nonperiodic time-dependent Hamiltonian; (d) Floquet-Liouville supermatrix (FLSM) formalism for exact nonperturbative treatment of time-dependent Liouville equation (allowing for relaxations and

  8. Ubiquitous atom

    International Nuclear Information System (INIS)

    Spruch, G.M.; Spruch, L.

    1974-01-01

    The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)

  9. Fitness analysis method for magnesium in drinking water with atomic absorption using quadratic curve calibration

    Directory of Open Access Journals (Sweden)

    Esteban Pérez-López

    2014-11-01

    Full Text Available Because of the importance of quantitative chemical analysis in research, quality control, sales of services and other areas of interest , and the limiting of some instrumental analysis methods for quantification with linear calibration curve, sometimes because the short linear dynamic ranges of the analyte, and sometimes by limiting the technique itself, is that there is a need to investigate a little more about the convenience of using quadratic curves for analytical quantification, which seeks demonstrate that it is a valid calculation model for chemical analysis instruments. To this was taken as an analysis method based on the technique and atomic absorption spectroscopy in particular a determination of magnesium in a sample of drinking water Tacares sector Northern Grecia, employing a nonlinear calibration curve and a curve specific quadratic behavior, which was compared with the test results obtained for the same analysis with a linear calibration curve. The results show that the methodology is valid for the determination referred to, with all confidence, since the concentrations are very similar, and as used hypothesis testing can be considered equal.

  10. Atomic force microscopy of histological sections using a chemical etching method

    International Nuclear Information System (INIS)

    Tiribilli, B.; Bani, D.; Quercioli, F.; Ghirelli, A.; Vassalli, M.

    2005-01-01

    Physiology and pathology have a big deal on tissue morphology, and the intrinsic spatial resolution of an atomic force microscope (AFM) is able to observe ultrastructural details. In order to investigate cellular and subcellular structures in histological sections with the AFM, we used a new simple method for sample preparation, i.e. chemical etching of semithin sections from epoxy resin-embedded specimens: such treatment appears to melt the upper layers of the embedding resin; thus, removing the superficial roughness caused by the edge of the microtome knife and bringing into high relief the biological structures hidden in the bulk. Consecutive ultrathin sections embedded in epoxy resin were observed with a transmission electron microscope (TEM) to compare the different imaging properties on the same specimen sample. In this paper we report, as an example, our AFM and TEM images of two different tissue specimens, rat pancreas and skeletal muscle fibres, showing that most of the inner details are visible with the AFM. These results suggest that chemical etching of histological sections may be a simple, fast and cost-effective method for AFM imaging with ultrastructural resolution

  11. Recent experiments involving highly excited atoms

    International Nuclear Information System (INIS)

    Latimer, C.J.

    1979-01-01

    Very large and fragile atoms may be produced by exciting normal atoms with light or by collisions with other atomic particles. Atoms as large as 10 -6 m are now routinely produced in the laboratory and their properties studied. In this review some of the simpler experimental methods available for the production and detection of such atoms are described including tunable dye laser-excitation and field ionization. A few recent experiments which illustrate the collision properties and the effects of electric and and magnetic fields are also described. The relevance of highly excited atoms in other areas of research including radioastronomy and isotope separation are discussed. (author)

  12. Proposal of flexible atomic and molecular process management for Monte Carlo impurity transport code based on object oriented method

    International Nuclear Information System (INIS)

    Asano, K.; Ohno, N.; Takamura, S.

    2001-01-01

    Monte Carlo simulation code on impurity transport has been developed by several groups to be utilized mainly for fusion related edge plasmas. State of impurity particle is determined by atomic and molecular processes such as ionization, charge exchange in plasma. A lot of atomic and molecular processes have been considered because the edge plasma has not only impurity atoms, but also impurity molecules mainly related to chemical erosion of carbon materials, and their cross sections have been given experimentally and theoretically. We need to reveal which process is essential in a given edge plasma condition. Monte Carlo simulation code, which takes such various atomic and molecular processes into account, is necessary to investigate the behavior of impurity particle in plasmas. Usually, the impurity transport simulation code has been intended for some specific atomic and molecular processes so that the introduction of a new process forces complicated programming work. In order to evaluate various proposed atomic and molecular processes, a flexible management of atomic and molecular reaction should be established. We have developed the impurity transport simulation code based on object-oriented method. By employing object-oriented programming, we can handle each particle as 'object', which enfolds data and procedure function itself. A user (notice, not programmer) can define property of each particle species and the related atomic and molecular processes and then each 'object' is defined by analyzing this information. According to the relation among plasma particle species, objects are connected with each other and change their state by themselves. Dynamic allocation of these objects to program memory is employed to adapt for arbitrary number of species and atomic/molecular reactions. Thus we can treat arbitrary species and process starting from, for instance, methane and acetylene. Such a software procedure would be useful also for industrial application plasmas

  13. Methods for using atomic layer deposition to produce a film for solid state electrolytes and protective electrode coatings for lithium batteries

    Science.gov (United States)

    Elam, Jeffrey W.; Meng, Xiangbo

    2018-03-13

    A method for using atomic layer deposition to produce a film configured for use in an anode, cathode, or solid state electrolyte of a lithium-ion battery or a lithium-sulfur battery. The method includes repeating a cycle for a predetermined number of times in an inert atmosphere. The cycle includes exposing a substrate to a first precursor, purging the substrate with inert gas, exposing the substrate to a second precursor, and purging the substrate with inert gas. The film is a metal sulfide.

  14. Impacts of oxidants in atomic layer deposition method on Al2O3/GaN interface properties

    Science.gov (United States)

    Taoka, Noriyuki; Kubo, Toshiharu; Yamada, Toshikazu; Egawa, Takashi; Shimizu, Mitsuaki

    2018-01-01

    The electrical interface properties of GaN metal-oxide-semiconductor (MOS) capacitors with an Al2O3 gate insulator formed by atomic layer deposition method using three kinds of oxidants were investigated by the capacitance-voltage technique, Terman method, and conductance method. We found that O3 and the alternate supply of H2O and O3 (AS-HO) are effective for reducing the interface trap density (D it) at the energy range of 0.15 to 0.30 eV taking from the conduction band minimum. On the other hand, we found that surface potential fluctuation (σs) induced by interface charges for the AS-HO oxidant is much larger than that for a Si MOS capacitor with a SiO2 layer formed by chemical vapor deposition despite the small D it values for the AS-HO oxidant compared with the Si MOS capacitor. This means that the total charged center density including the fixed charge density, charged slow trap density, and charged interface trap density for the GaN MOS capacitor is higher than that for the Si MOS capacitor. Therefore, σs has to be reduced to improve the performances and reliability of GaN devices with the Al2O3/GaN interfaces.

  15. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  16. Enrichment of trace cadmium by soybean protein for the analysis by atomic absorption method

    International Nuclear Information System (INIS)

    Musha, Soichiro; Takahashi, Yoshihisa.

    1975-01-01

    A method for enrichment of the ppb level of cadmium in water by using the coagulation of soybean protein by adding acids or its complex-forming character with heavy metal ions was investigated. After adding fixed amounts of soybean milk and 2% sodium diethyldithiocarbamate(DDTC) aqueous solution and a suitable amount of delta-gluconic lactone (delta-GL) to a sample solution, the mixture was heated to boiling in order to coagulate the protein. The coagulum(soybean curd) was separated from the suspension by centrifugation and burned to ashes with a low temperature plasma asher. Then the cadmium enriched in it was determined by atomic absorption spectrometry. Various factors such as the pH of the sample solution, the amounts of soybean milk and the collection additives, and the concentration of NaCl in the sample solution on the recovery of cadmium were examined systematically. The best recovery was obtained under the following conditions: To a certain amount of sample solution were added 30 ml of 6.34% soybean milk and a 5 ml of 2% DDTC solution, and its pH was adjusted to 5.50--5.80 by adding the suitable amounts of delta-GL (0.10 g/ml, (0.40--0.80)ml). NaCl in the sample solution tended to decrease the recovery, especially at the concentration of around 10% of NaCl solution. Under the optimum conditions, the recovery of cadmium was about 98%. The proposed method was applied to the determination of cadmium at the ppb level in sample solutions such as water, 3% NaCl solution and artifical sea water. This method was also applied to the determination of cadmium in common and industrial salts. (auth.)

  17. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  18. Atomic structure of surface defects in alumina studied by dynamic force microscopy: strain-relief-, translation- and reflection-related boundaries, including their junctions

    International Nuclear Information System (INIS)

    Simon, G H; König, T; Heinke, L; Lichtenstein, L; Heyde, M; Freund, H-J

    2011-01-01

    We present an extensive atomic resolution frequency modulation dynamic force microscopy study of ultrathin aluminium oxide on a single crystalline NiAl(110) surface. One-dimensional surface defects produced by domain boundaries have been resolved. Images are presented for reflection domain boundaries (RDBs), four different types of antiphase domain boundaries, a nucleation-related translation domain boundary and also domain boundary junctions. New structures and aspects of the boundaries and their network are revealed and merged into a comprehensive picture of the defect arrangements. The alumina film also covers the substrate completely at the boundaries and their junctions and follows the structural building principles found in its unit cell. This encompasses square and rectangular groups of surface oxygen sites. The observed structural elements can be related to the electronic signature of the boundaries and therefore to the electronic defects associated with the boundaries. A coincidence site lattice predicted for the RDBs is in good agreement with experimental data. With Σ = 19 it can be considered to be of low-sigma type, which frequently coincides with special boundary properties. Images of asymmetric RDBs show points of good contact alternating with regions of nearly amorphous disorder in the oxygen sublattice. (paper)

  19. A method of calorimetric detection of two-dimensional atomic hydrogen using an induced two-body exchange recombination

    International Nuclear Information System (INIS)

    Frolov, A.V.; Safonov, A.I.; Vasilyev, S.A.; Lukashevich, I.I.

    1994-01-01

    We propose a novel method to detect hydrogen atoms in the pure hyperfine state b at the small dense spot of the sample cell surface by injecting in pulses small controlled amounts of atoms in the reactive mixed state a into the cell volume. The total recombination rate inferred from a carbon bolometer overheating will display pronounced peaks due to two-body ab recombination. The relaxation rate of these peaks to the original value of the bolometer signal will be proportional to b-atoms' density at the spot. This method can be applied to measure the surface density of polarized H in the experiments with the field compression and with the cold spot as well. 14 refs., 4 figs

  20. An easy-to-use method for measuring the flux of free atoms in a cluster beam

    International Nuclear Information System (INIS)

    Cuvellier, J.; Binet, A.

    1988-01-01

    A method is proposed to measure the flux of free atoms remaining in a beam of clusters. The time-of-flight (TOF) of an Ar beam containing clusters was analysed for this purpose using an electron impact + quadrupole mass spectrometer as detector. When considering TOF's with mass settings at Ar + , a double mode structure was observed. The slow component was interpreted as coming from Ar clusters that fragment as Ar + in the ionization chamber of the detector. The rapid mode in the TOF's was linked to the free atoms remaining in the Ar beam. Evaluating the area of this mode allowed one to measure the flux of free atoms in the Ar beam. The method is not restricted to measurements on Ar beams

  1. Exotic atoms

    International Nuclear Information System (INIS)

    Horvath, D.; Lambrecht, R.M.

    1984-01-01

    This bibliography on exotic atoms covers the years 1939 till 1982. The annual entries are headed by an introduction describing the state of affairs of the branch of science and listing the main applications in quantum electrodynamics, particle physics, nuclear physics, atomic physics, chemical physics and biological sciences. The bibliography includes an author index and a subject index. (Auth.)

  2. A method for ion distribution function evaluation using escaping neutral atom kinetic energy samples

    International Nuclear Information System (INIS)

    Goncharov, P.R.; Ozaki, T.; Veshchev, E.A.; Sudo, S.

    2008-01-01

    A reliable method to evaluate the probability density function for escaping atom kinetic energies is required for the analysis of neutral particle diagnostic data used to study the fast ion distribution function in fusion plasmas. Digital processing of solid state detector signals is proposed in this paper as an improvement of the simple histogram approach. Probability density function for kinetic energies of neutral particles escaping from the plasma has been derived in a general form taking into account the plasma ion energy distribution, electron capture and loss rates, superposition along the diagnostic sight line and the magnetic surface geometry. A pseudorandom number generator has been realized that enables a sample of escaping neutral particle energies to be simulated for given plasma parameters and experimental conditions. Empirical probability density estimation code has been developed and tested to reconstruct the probability density function from simulated samples assuming. Maxwellian and classical slowing down plasma ion energy distribution shapes for different temperatures and different slowing down times. The application of the developed probability density estimation code to the analysis of experimental data obtained by the novel Angular-Resolved Multi-Sightline Neutral Particle Analyzer has been studied to obtain the suprathermal particle distributions. The optimum bandwidth parameter selection algorithm has also been realized. (author)

  3. Methods for detecting and correcting inaccurate results in inductively coupled plasma-atomic emission spectrometry

    Science.gov (United States)

    Chan, George C. Y. [Bloomington, IN; Hieftje, Gary M [Bloomington, IN

    2010-08-03

    A method for detecting and correcting inaccurate results in inductively coupled plasma-atomic emission spectrometry (ICP-AES). ICP-AES analysis is performed across a plurality of selected locations in the plasma on an unknown sample, collecting the light intensity at one or more selected wavelengths of one or more sought-for analytes, creating a first dataset. The first dataset is then calibrated with a calibration dataset creating a calibrated first dataset curve. If the calibrated first dataset curve has a variability along the location within the plasma for a selected wavelength, errors are present. Plasma-related errors are then corrected by diluting the unknown sample and performing the same ICP-AES analysis on the diluted unknown sample creating a calibrated second dataset curve (accounting for the dilution) for the one or more sought-for analytes. The cross-over point of the calibrated dataset curves yields the corrected value (free from plasma related errors) for each sought-for analyte.

  4. A comparison of reconstruction methods for undersampled atomic force microscopy images

    International Nuclear Information System (INIS)

    Luo, Yufan; Andersson, Sean B

    2015-01-01

    Non-raster scanning and undersampling of atomic force microscopy (AFM) images is a technique for improving imaging rate and reducing the amount of tip–sample interaction needed to produce an image. Generation of the final image can be done using a variety of image processing techniques based on interpolation or optimization. The choice of reconstruction method has a large impact on the quality of the recovered image and the proper choice depends on the sample under study. In this work we compare interpolation through the use of inpainting algorithms with reconstruction based on optimization through the use of the basis pursuit algorithm commonly used for signal recovery in compressive sensing. Using four different sampling patterns found in non-raster AFM, namely row subsampling, spiral scanning, Lissajous scanning, and random scanning, we subsample data from existing images and compare reconstruction performance against the original image. The results illustrate that inpainting generally produces superior results when the image contains primarily low frequency content while basis pursuit is better when the images have mixed, but sparse, frequency content. Using support vector machines, we then classify images based on their frequency content and sparsity and, from this classification, develop a fast decision strategy to select a reconstruction algorithm to be used on subsampled data. The performance of the classification and decision test are demonstrated on test AFM images. (paper)

  5. Atomic reactor thermal engineering

    International Nuclear Information System (INIS)

    Kim, Gwang Ryong

    1983-02-01

    This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.

  6. A method for the calculation of collision strengths for complex atomic structures based on Slater parameter optimisation

    International Nuclear Information System (INIS)

    Fawcett, B.C.; Mason, H.E.

    1989-02-01

    This report presents details of a new method to enable the computation of collision strengths for complex ions which is adapted from long established optimisation techniques previously applied to the calculation of atomic structures and oscillator strengths. The procedure involves the adjustment of Slater parameters so that they determine improved energy levels and eigenvectors. They provide a basis for collision strength calculations in ions where ab initio computations break down or result in reducible errors. This application is demonstrated through modifications of the DISTORTED WAVE collision code and SUPERSTRUCTURE atomic-structure code which interface via a transformation code JAJOM which processes their output. (author)

  7. Chapter 6 Quantum Mechanical Methods for Loss-Excitation and Loss-Ionization in Fast Ion-Atom Collisions

    Science.gov (United States)

    Belkic, Dzevad

    Inelastic collisions between bare nuclei and hydrogen-like atomic systems are characterized by three main channels: electron capture, excitation, and ionization. Capture dominates at lower energies, whereas excitation and ionization prevail at higher impact energies. At intermediate energies and in the region of resonant scattering near the Massey peak, all three channels become competitive. For dressed or clothed nuclei possessing electrons, such as hydrogen-like ions, several additional channels open up, including electron loss (projectile ionization or stripping). The most important aspect of electron loss is the competition between one- and two-electron processes. Here, in a typical one-electron process, the projectile emits an electron, whereas the target final and initial states are the same. A prototype of double-electron transitions in loss processes is projectile ionization accompanied with an alteration of the target state. In such a two-electron process, the target could be excited or ionized. The relative importance of these loss channels with single- and double-electron transitions involving collisions of dressed projectiles with atomic systems is also strongly dependent on the value of the impact energy. Moreover, impact energies determine which theoretical method is likely to be more appropriate to use for predictions of cross sections. At low energies, an expansion of total scattering wave functions in terms of molecular orbitals is adequate. This is because the projectile spends considerable time in the vicinity of the target, and as a result, a compound system comprised of the projectile and the target can be formed in a metastable molecular state which is prone to decay. At high energies, a perturbation series expansion is more appropriate in terms of powers of interaction potentials. In the intermediate energy region, atomic orbitals are often used with success while expanding the total scattering wave functions. The present work is focused on

  8. Improved electroless plating method through ultrasonic spray atomization for depositing silver nanoparticles on multi-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Zhao, Qi; Xie, Ming; Liu, Yichun; Yi, Jianhong

    2017-01-01

    Highlights: • Electroless plating method assisted by ultrasonic spray atomization was developed. • This method leads to much more uniform silver coatings on MWCNTs. • The plating parameters affect the layer morphologies a lot. - Abstract: A novel method was developed to deposit nanosized silver particles on multi-walled carbon nanotubes (MWCNTs). The electroless plating of silver on MWCNTs accomplished in small solution drops generated by ultrasonic spray atomization, which inhibited excessive growth of silver particles and led to much more uniform nanometer grain-sized coatings. The results showed that pretreatment was essential for silver particles to deposit on the MWCNTs, and the electrolyte concentration and reaction temperature were important parameters which had a great influence on the morphology and structure of the silver coatings. Possible mechanisms of this method are also discussed in the paper.

  9. Improved electroless plating method through ultrasonic spray atomization for depositing silver nanoparticles on multi-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Qi [School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Xie, Ming [Kunming Institute of Precious Metals, Kunming 650106 (China); Liu, Yichun, E-mail: liuyichun@kmust.edu.cn [School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Yi, Jianhong [School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China)

    2017-07-01

    Highlights: • Electroless plating method assisted by ultrasonic spray atomization was developed. • This method leads to much more uniform silver coatings on MWCNTs. • The plating parameters affect the layer morphologies a lot. - Abstract: A novel method was developed to deposit nanosized silver particles on multi-walled carbon nanotubes (MWCNTs). The electroless plating of silver on MWCNTs accomplished in small solution drops generated by ultrasonic spray atomization, which inhibited excessive growth of silver particles and led to much more uniform nanometer grain-sized coatings. The results showed that pretreatment was essential for silver particles to deposit on the MWCNTs, and the electrolyte concentration and reaction temperature were important parameters which had a great influence on the morphology and structure of the silver coatings. Possible mechanisms of this method are also discussed in the paper.

  10. Teaching Methods in Biology Education and Sustainability Education Including Outdoor Education for Promoting Sustainability—A Literature Review

    Directory of Open Access Journals (Sweden)

    Eila Jeronen

    2016-12-01

    Full Text Available There are very few studies concerning the importance of teaching methods in biology education and environmental education including outdoor education for promoting sustainability at the levels of primary and secondary schools and pre-service teacher education. The material was selected using special keywords from biology and sustainable education in several scientific databases. The article provides an overview of 24 selected articles published in peer-reviewed scientific journals from 2006–2016. The data was analyzed using qualitative content analysis. Altogether, 16 journals were selected and 24 articles were analyzed in detail. The foci of the analyses were teaching methods, learning environments, knowledge and thinking skills, psychomotor skills, emotions and attitudes, and evaluation methods. Additionally, features of good methods were investigated and their implications for teaching were emphasized. In total, 22 different teaching methods were found to improve sustainability education in different ways. The most emphasized teaching methods were those in which students worked in groups and participated actively in learning processes. Research points toward the value of teaching methods that provide a good introduction and supportive guidelines and include active participation and interactivity.

  11. A projection-free method for representing plane-wave DFT results in an atom-centered basis

    International Nuclear Information System (INIS)

    Dunnington, Benjamin D.; Schmidt, J. R.

    2015-01-01

    Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches

  12. [Improvement of the method for methylmercury determination in aquatic products using liquid chromatography online coupled with atomic fluorescence spectrometry].

    Science.gov (United States)

    Shang, Xiaohong; Zhao, Yunfeng; Zhang, Lei; Li, Xiaowei; Wu, Yongning

    2011-07-01

    The improvement method was developed for methylmercury determination using liquid chromatography online coupled with cold vapor atomic fluorescence spectrometry (LC-CV-AFS). Cysteine was used as complexing agent in mobile phase instead of mercaptoethanol. Under the optimized conditions, baseline separation of mercury species could be achieved within 8 min on a C18 column with a mobile phase of 5% (v/v) acetonitrile-1 g/L L-cysteine-50 mmol/L ammonium acetate aqueous solution. The linear range of calibration curve of methylmercury was 1-50 microg/L and the limit of detection (S/N = 3) for methylmercury was 0.3 microg/L. Ultrasonication assisted hydrochloric acid extraction was used to extract methylmercury from seafood samples. The sample extract was cleaned up by a C18 solid phase extraction (SPE) cartridge. For validation of the method, certified reference materials and spiked seafood samples were analyzed. The determined methylmercury contents of certified reference materials NIST1566b, BCR464 and GBW10029 agreed well with the certified values. The determined methylmercury values for Food Analysis Performance Assessment Scheme (FAPAS) sample 07115 were satisfied. The recoveries of methylmercury in seafood samples at three spiked levels (10, 50 and 500 microg/kg) ranged from 89% to 112%, including cooked seafood food. The precision of the method based on relative standard deviation (RSD) was not more than 7%. The present method of LC-CV-AFS is accurate, sensitive, simple, and can meet the demand of methylmercury determination in seafood.

  13. Evaluation of silicon-chemiluminescence monitoring as a novel method for atomic fluorine determination and end point detection in plasma etch systems

    NARCIS (Netherlands)

    Zijlstra, P.A.; Beenakker, C.I.M.

    1981-01-01

    Optical methods for the detection of atomic fluorine in plasma etch systems are discussed and an experimental comparison is made between detection by optical emission and by a novel method based on the chemiluminescence from solid silicon in the presence of atomic fluorine. Although both methods

  14. Teaching Methods in Biology Education and Sustainability Education Including Outdoor Education for Promoting Sustainability--A Literature Review

    Science.gov (United States)

    Jeronen, Eila; Palmberg, Irmeli; Yli-Panula, Eija

    2017-01-01

    There are very few studies concerning the importance of teaching methods in biology education and environmental education including outdoor education for promoting sustainability at the levels of primary and secondary schools and pre-service teacher education. The material was selected using special keywords from biology and sustainable education…

  15. Method for assessment of stormwater treatment facilities - Synthetic road runoff addition including micro-pollutants and tracer.

    Science.gov (United States)

    Cederkvist, Karin; Jensen, Marina B; Holm, Peter E

    2017-08-01

    Stormwater treatment facilities (STFs) are becoming increasingly widespread but knowledge on their performance is limited. This is due to difficulties in obtaining representative samples during storm events and documenting removal of the broad range of contaminants found in stormwater runoff. This paper presents a method to evaluate STFs by addition of synthetic runoff with representative concentrations of contaminant species, including the use of tracer for correction of removal rates for losses not caused by the STF. A list of organic and inorganic contaminant species, including trace elements representative of runoff from roads is suggested, as well as relevant concentration ranges. The method was used for adding contaminants to three different STFs including a curbstone extension with filter soil, a dual porosity filter, and six different permeable pavements. Evaluation of the method showed that it is possible to add a well-defined mixture of contaminants despite different field conditions by having a flexibly system, mixing different stock-solutions on site, and use bromide tracer for correction of outlet concentrations. Bromide recovery ranged from only 12% in one of the permeable pavements to 97% in the dual porosity filter, stressing the importance of including a conservative tracer for correction of contaminant retention values. The method is considered useful in future treatment performance testing of STFs. The observed performance of the STFs is presented in coming papers. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Quantification of ion or atom transfer phenomena in materials implanted by nuclear methods

    International Nuclear Information System (INIS)

    Oudadesse, Hassane

    1998-01-01

    Knowledge of transfer of the constituents of a system from regions of higher to lower concentration is of interest for implanted bio-materials. It allows determining the rate at which this material is integrated in a living material. To evaluate the ossification kinetics and to study the bio-functionality in corals of Ca and Sr, irradiations with a 10 13 n.cm -2 .s -1 was performed, followed by the examination of changes in the localization of these elements. By using PIXE analysis method the distribution of Ca, P, Sr, Zn and Fe in the implant, bone and bone-implant interfaces were determined. Thus, it was shown that resorption of coral in sheep is achieved in 5 months after implantation and is identical to the cortical tissues 4 months after implantation in animals as for instance in hares. We have analyzed the tissues from around the prostheses extracted from patients. The samples were calcined and reduced to powder weighting some milligrams. We have adopted for this study the PIXE analysis method. The samples were irradiated by a proton beam of 3 MeV and about 400 μm diameter. The results show the presence of the elements Ti, Fe, Cr, Ni or Zn according to the type of the implanted prosthesis. This dispersal of the metallic ions and atoms contaminate the tissues. The transfer factors translate the exchanges between bone and the implanted material. The solvatation phenomenon and the electric charge equilibrium explain the transfer order of cations Mg 2+ , Ca 2+ and Sr 2+ and of the anion PO 4 3- . We have also determined these factors for the elements Ti, Cr and Ni. An original technique to study the bone bio-functionality was used. Use of phosphate derivatives labelled by 99m Tc allows obtaining information about the fixation of radioactive tracer. It was found that only after the eighth month at the implantation the neo-formed bone fixes the MDP (methyl diphosphate) labelled by 99m Tc in a similar way as in the control sample. Starting from this moment the

  17. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  18. Multiconfiguration Hartree--Fock method for atomic energy levels and transition probabilities

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1978-01-01

    The effect of correlation in the motion of electrons in a many-electron system is considered in the theoretical determination of atomic properties. The correlation effects are computed using the configuration interaction. Restriction is made to the discussion of outer processes of neutral atoms or ions of low degree of ionization in which the relativistic effects are small. The first-order theory, the 3p,3d state of Al II, correlation in the 3d/sup n/ shell, and f-values in the presence of cross-overs are discussed. 29 references

  19. Development of atomic spectroscopy methods in geological institutes of Faculty of Natural Sciences Comenius University and Slovak Academy of Science

    International Nuclear Information System (INIS)

    Medved, E.

    1998-01-01

    Development of atomic spectrochemistry methods in Geological Institute of Faculty of Natural Sciences, Comenius University (GI FNS CU) is connected with its establishment in 1957. Its instrumental equipment and location resulted from the already existing Laboratory in the Chair for Mineralogy and Crystallography of FNS CU. In Geological Institute of Slovak Academy of Science (GI SAS) the development of atomic spectroscopy methods started later, only since 1963, when the Member of Academy, Prof. RNDr. B. Cambel, DrSc. became its director. In both institutes the methods of atomic emission spectrography were used as first. A new quality in the development started since 1969 when the Institutes moved to common buildings in Petrzalka (Bratislava), the first atomic absorption spectrometers were acquired and the Institutes were 'strengthened' by coming of Prof. Ing. E. Plsko, DrSc. In the following years the Institutes started to collaborate with some other organisations which were equipped with new facilities, e.g. in 1975 with X-ray fluorescence spectrometer, electron microprobe and in 1985 with inductively coupled plasma atomic emission spectrometer. This enabled to improve essentially the quality of research activities of both institutes in the chemical characterisation of geological materials, as well as in pedagogical work (students practice, diploma works and dissertations). In the present time characterized by new economic conditions a reduction of GI SAS laboratory activities has been realised. The laboratories of the GI FNS CU have, thanks to their director Ing. V. Stresko, PhD. shown also hence-forward a rich research, pedagogical and society activities what can be documented by numerous publications, citations, obtained awards, representations in professional societies and commissions, local and foreign advisory boards, accreditation boards etc. (author)

  20. Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

    Science.gov (United States)

    Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

    2017-09-01

    A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

  1. Predicting scattering properties of ultracold atoms : Adiabatic accumulated phase method and mass scaling

    NARCIS (Netherlands)

    Verhaar, B.J.; Kempen, van E.G.M.; Kokkelmans, S.J.J.M.F.

    2009-01-01

    Ultracold atoms are increasingly used for high-precision experiments that can be utilized to extract accurate scattering properties. This results in a stronger need to improve on the accuracy of interatomic potentials, and in particular the usually rather inaccurate inner-range potentials. A

  2. Nonconventional Methods in Teaching Matter, Atoms, Molecules and the Periodic Table for Nonmajor Students.

    Science.gov (United States)

    Cherif, Abour A.; Adams, Gerald E.; Cannon, Charles E.

    1997-01-01

    Describes several activities used to teach students from middle school age to college nonmajors about the nature of matter, atoms, molecules and the periodic table. Strategies integrate such approaches as hands-on activities, visualization, writing, demonstrations, role play, and guided inquiry. For example, the periodic table is viewed as a town…

  3. A robust two-node, 13 moment quadrature method of moments for dilute particle flows including wall bouncing

    Science.gov (United States)

    Sun, Dan; Garmory, Andrew; Page, Gary J.

    2017-02-01

    For flows where the particle number density is low and the Stokes number is relatively high, as found when sand or ice is ingested into aircraft gas turbine engines, streams of particles can cross each other's path or bounce from a solid surface without being influenced by inter-particle collisions. The aim of this work is to develop an Eulerian method to simulate these types of flow. To this end, a two-node quadrature-based moment method using 13 moments is proposed. In the proposed algorithm thirteen moments of particle velocity, including cross-moments of second order, are used to determine the weights and abscissas of the two nodes and to set up the association between the velocity components in each node. Previous Quadrature Method of Moments (QMOM) algorithms either use more than two nodes, leading to increased computational expense, or are shown here to give incorrect results under some circumstances. This method gives the computational efficiency advantages of only needing two particle phase velocity fields whilst ensuring that a correct combination of weights and abscissas is returned for any arbitrary combination of particle trajectories without the need for any further assumptions. Particle crossing and wall bouncing with arbitrary combinations of angles are demonstrated using the method in a two-dimensional scheme. The ability of the scheme to include the presence of drag from a carrier phase is also demonstrated, as is bouncing off surfaces with inelastic collisions. The method is also applied to the Taylor-Green vortex flow test case and is found to give results superior to the existing two-node QMOM method and is in good agreement with results from Lagrangian modelling of this case.

  4. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals

    International Nuclear Information System (INIS)

    Loibl, Stefan; Schütz, Martin

    2014-01-01

    In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation

  5. A Literature Study of Matrix Element Influenced to the Result of Analysis Using Absorption Atomic Spectroscopy Method (AAS)

    International Nuclear Information System (INIS)

    Tyas-Djuhariningrum

    2004-01-01

    The gold sample analysis can be deviated more than >10% to those thrue value caused by the matrix element. So that the matrix element character need to be study in order to reduce the deviation. In rock samples, the matrix elements can cause self quenching, self absorption and ionization process, so there is a result analysis error. In the rock geochemical process, the elements of the same group at the periodic system have the tendency to be together because of their same characteristic. In absorption Atomic Spectroscopy analysis, the elements associate can absorb primer energy with similar wave length so that it can cause deviation in the result interpretation. The aim of study is to predict matrix element influences from rock sample with application standard method for reducing deviation. In quantitative way, assessment of primer light intensity that will be absorbed is proportional to the concentration atom in the sample that relationship between photon intensity with concentration in part per million is linier (ppm). These methods for eliminating matrix elements influence consist of three methods : external standard method, internal standard method, and addition standard method. External standard method for all matrix element, internal standard method for elimination matrix element that have similar characteristics, addition standard methods for elimination matrix elements in Au, Pt samples. The third of standard posess here accuracy are about 95-97%. (author)

  6. DBAC: A simple prediction method for protein binding hot spots based on burial levels and deeply buried atomic contacts

    Science.gov (United States)

    2011-01-01

    Background A protein binding hot spot is a cluster of residues in the interface that are energetically important for the binding of the protein with its interaction partner. Identifying protein binding hot spots can give useful information to protein engineering and drug design, and can also deepen our understanding of protein-protein interaction. These residues are usually buried inside the interface with very low solvent accessible surface area (SASA). Thus SASA is widely used as an outstanding feature in hot spot prediction by many computational methods. However, SASA is not capable of distinguishing slightly buried residues, of which most are non hot spots, and deeply buried ones that are usually inside a hot spot. Results We propose a new descriptor called “burial level” for characterizing residues, atoms and atomic contacts. Specifically, burial level captures the depth the residues are buried. We identify different kinds of deeply buried atomic contacts (DBAC) at different burial levels that are directly broken in alanine substitution. We use their numbers as input for SVM to classify between hot spot or non hot spot residues. We achieve F measure of 0.6237 under the leave-one-out cross-validation on a data set containing 258 mutations. This performance is better than other computational methods. Conclusions Our results show that hot spot residues tend to be deeply buried in the interface, not just having a low SASA value. This indicates that a high burial level is not only a necessary but also a more sufficient condition than a low SASA for a residue to be a hot spot residue. We find that those deeply buried atoms become increasingly more important when their burial levels rise up. This work also confirms the contribution of deeply buried interfacial atomic contacts to the energy of protein binding hot spot. PMID:21689480

  7. High data-rate atom interferometers through high recapture efficiency

    Science.gov (United States)

    Biedermann, Grant; Rakholia, Akash Vrijal; McGuinness, Hayden

    2015-01-27

    An inertial sensing system includes a magneto-optical trap (MOT) that traps atoms within a specified trapping region. The system also includes a cooling laser that cools the trapped atoms so that the atoms remain within the specified region for a specified amount of time. The system further includes a light-pulse atom interferometer (LPAI) that performs an interferometric interrogation of the atoms to determine phase changes in the atoms. The system includes a controller that controls the timing of MOT and cooling laser operations, and controls the timing of interferometric operations to substantially recapture the atoms in the specified trapping region. The system includes a processor that determines the amount inertial movement of the inertial sensing system based on the determined phase changes in the atoms. Also, a method of inertial sensing using this inertial sensing system includes recapture of atoms within the MOT following interferometric interrogation by the LPAI.

  8. Research development and teaching of numerical methods at the Atomic Centre of Bariloche, Argentina

    International Nuclear Information System (INIS)

    Pissanetzky, S.; Sarmiento, G.S.

    1981-01-01

    The areas of study of numerical methods, particularly the finite element method, are listed. These include numerical simulation of the thermo-mechanical behaviour of nuclear fuel elements and of the heat transfer in the industrial processing of sheaths for nuclear fuel cladding. Computer programs to support these studies are listed. Two examples of applications of these programs are given. The first is the modelling of high-vacuum annealing furnaces, particularly those used to manufacture zircaloy tubes for reactor sheaths. The second is the modelling of localized thermochemical problems in nuclear fuel elements and other nuclear reactor components. Details of where to obtain further information of work covered in this summary are given. (U.K.)

  9. Algorithm simulating the atom displacement processes induced by the gamma rays on the base of Monte Carlo method

    International Nuclear Information System (INIS)

    Cruz, C. M.; Pinera, I; Abreu, Y.; Leyva, A.

    2007-01-01

    Present work concerns with the implementation of a Monte Carlo based calculation algorithm describing particularly the occurrence of Atom Displacements induced by the Gamma Radiation interactions at a given target material. The Atom Displacement processes were considered only on the basis of single elastic scattering interactions among fast secondary electrons with matrix atoms, which are ejected from their crystalline sites at recoil energies higher than a given threshold energy. The secondary electron transport was described assuming typical approaches on this matter, where consecutive small angle scattering and very low energy transfer events behave as a continuously cuasi-classical electron state changes along a given path length delimited by two discrete high scattering angle and electron energy losses events happening on a random way. A limiting scattering angle was introduced and calculated according Moliere-Bethe-Goudsmit-Saunderson Electron Multiple Scattering, which allows splitting away secondary electrons single scattering processes from multiple one, according which a modified McKinley-Feshbach electron elastic scattering cross section arises. This distribution was statistically sampled and simulated in the framework of the Monte Carlo Method to perform discrete single electron scattering processes, particularly those leading to Atom Displacement events. The possibility of adding this algorithm to present existing open Monte Carlo code systems is analyze, in order to improve their capabilities. (Author)

  10. Band structure of one-dimensional doped photonic crystal with three level atoms using the Fresnel coefficients method

    Science.gov (United States)

    Jafari, A.; Rahmat, A.; Bakkeshizadeh, S.

    2018-01-01

    We consider a one-dimensional photonic crystal (1DPC) composed of double-layered dielectrics. Electric permittivity and magnetic permeability of this crystal depends on the incident electromagnetic wave frequency. We suppose that three level atoms have been added to the second layer of each dielectric and this photonic crystal (PC) has been doped. These atoms can be added to the layer with different rates. In this paper, we have calculated and compared the band structure of the mentioned PC considering the effect of added atoms to the second layer with different rates through the Fresnel coefficients method. We find out that according to the effective medium theory, the electric permittivity of the second layer changes. Also the band structure of PC for both TE and TM polarizations changes, too. The width of bandgaps related to “zero averaged refractive index” and “Bragg” increases. Moreover, new gap branches appear in new frequencies at both TE and TM polarizations. In specific state, two branches of “zero permittivity” gap appear in the PC band structure related to TM polarization. With increasing the amount of the filling rate of total volume with three level atoms, we observe a lot of changes in the PC band structure.

  11. Evaluation of preparation methods for suspended nano-objects on substrates for dimensional measurements by atomic force microscopy

    OpenAIRE

    Fiala, Petra; G?hler, Daniel; Wessely, Benno; Stintz, Michael; Lazzerini, Giovanni Mattia; Yacoot, Andrew

    2017-01-01

    Dimensional measurements on nano-objects by atomic force microscopy (AFM) require samples of safely fixed and well individualized particles with a suitable surface-specific particle number on flat and clean substrates. Several known and proven particle preparation methods, i.e., membrane filtration, drying, rinsing, dip coating as well as electrostatic and thermal precipitation, were performed by means of scanning electron microscopy to examine their suitability for preparing samples for dime...

  12. Comparative studies of method for determining total mercury in fish. Dithizone and flameless atomic absorption spectrophotometry techniques

    International Nuclear Information System (INIS)

    Protasowicki, M.; Ociepa, A.; Chodyniecki, A.

    1977-01-01

    Two methods for determining total mercury in fish were compared: the dithizone and flameless atomic absorption spectrophotometry techniques. The studies involved determination of recovery when 1μg of mercury as solutions of HgCl 2 or CH 3 HgC were added to each sample of herring flesh. Mean recoveries in the dithizone method were found to be 91.4+-7.47% and 90.25+-4.73% for the two solutions respectively, while the recoveries obtained with the flameless atomic absorption spectrophotometry were 95.00+-9.13% and 98.70+-7.14%, respectively. Both techniques were used to determine the mercury content in the same herring flesh sample. The first technique showed the content of 0.050+-0.018μg Hg g -1 while the result obtained with the other one was 0.062+-0.013μg Hg g -1 . The statistical treatment of the results obtained showed no difference between the two techniques, the significance level being α=0.05. Therefore, the results obtained with the dithizone method are comparable with those obtained with the flameless atomic absorption spectrophotometry for mercury contents of the magnitude order of 0.050 ug.g -1 . (author)

  13. Atomic spectrometry methods for wine analysis: A critical evaluation and discussion of recent applications

    Energy Technology Data Exchange (ETDEWEB)

    Grindlay, Guillermo, E-mail: guillermo.grindlay@ua.es [Department of Analytical Chemistry, Nutrition and Food Sciences, University of Alicante, PO Box 99, 03080 Alicante (Spain); Mora, Juan; Gras, Luis [Department of Analytical Chemistry, Nutrition and Food Sciences, University of Alicante, PO Box 99, 03080 Alicante (Spain); Loos-Vollebregt, Margaretha T.C. de [Delft University of Technology, Faculty of Applied Sciences, Analytical Biotechnology, Julianalaan 67, 2628 BC Delft (Netherlands)

    2011-04-08

    The analysis of wine is of great importance since wine components strongly determine its stability, organoleptic or nutrition characteristics. In addition, wine analysis is also important to prevent fraud and to assess toxicological issues. Among the different analytical techniques described in the literature, atomic spectrometry has been traditionally employed for elemental wine analysis due to its simplicity and good analytical figures of merit. The scope of this review is to summarize the main advantages and drawbacks of various atomic spectrometry techniques for elemental wine analysis. Special attention is paid to interferences (i.e. matrix effects) affecting the analysis as well as the strategies available to mitigate them. Finally, latest studies about wine speciation are briefly discussed.

  14. Atomic spectrometry methods for wine analysis: a critical evaluation and discussion of recent applications.

    Science.gov (United States)

    Grindlay, Guillermo; Mora, Juan; Gras, Luis; de Loos-Vollebregt, Margaretha T C

    2011-04-08

    The analysis of wine is of great importance since wine components strongly determine its stability, organoleptic or nutrition characteristics. In addition, wine analysis is also important to prevent fraud and to assess toxicological issues. Among the different analytical techniques described in the literature, atomic spectrometry has been traditionally employed for elemental wine analysis due to its simplicity and good analytical figures of merit. The scope of this review is to summarize the main advantages and drawbacks of various atomic spectrometry techniques for elemental wine analysis. Special attention is paid to interferences (i.e. matrix effects) affecting the analysis as well as the strategies available to mitigate them. Finally, latest studies about wine speciation are briefly discussed. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Composite material reinforced with atomized quasicrystalline particles and method of making same

    Science.gov (United States)

    Biner, S.B.; Sordelet, D.J.; Lograsso, B.K.; Anderson, I.E.

    1998-12-22

    A composite material comprises an aluminum or aluminum alloy matrix having generally spherical, atomized quasicrystalline aluminum-transition metal alloy reinforcement particles disposed in the matrix to improve mechanical properties. A composite article can be made by consolidating generally spherical, atomized quasicrystalline aluminum-transition metal alloy particles and aluminum or aluminum alloy particles to form a body that is cold and/or hot reduced to form composite products, such as composite plate or sheet, with interfacial bonding between the quasicrystalline particles and the aluminum or aluminum alloy matrix without damage (e.g. cracking or shape change) of the reinforcement particles. The cold and/or hot worked composite exhibits substantially improved yield strength, tensile strength, Young`s modulus (stiffness). 3 figs.

  16. Atmospheric Pressure Method and Apparatus for Removal of Organic Matter with Atomic and Ionic Oxygen

    Science.gov (United States)

    Banks, Bruce A. (Inventor); Rutledge, Sharon K. (Inventor)

    1997-01-01

    A gas stream containing ionic and atomic oxygen in inert gas is used to remove organic matter from a substrate. The gas stream is formed by flowing a mixture of gaseous oxygen in an inert gas such as helium at atmospheric pressure past a high voltage, current limited, direct current arc which contacts the gas mixture and forms the ionic and atomic oxygen. The arc is curved at the cathode end and the ionic oxygen formed by the arc nearer to the anode end of the arc is accelerated in a direction towards the cathode by virtue of its charge. The relatively high mass to charge ratio of the ionic oxygen enables at least some of it to escape the arc before contacting the cathode and it is directed onto the substrate. This is useful for cleaning delicate substrates such as fine and historically important paintings and delicate equipment and the like.

  17. Atomic spectrometry methods for wine analysis: A critical evaluation and discussion of recent applications

    International Nuclear Information System (INIS)

    Grindlay, Guillermo; Mora, Juan; Gras, Luis; Loos-Vollebregt, Margaretha T.C. de

    2011-01-01

    The analysis of wine is of great importance since wine components strongly determine its stability, organoleptic or nutrition characteristics. In addition, wine analysis is also important to prevent fraud and to assess toxicological issues. Among the different analytical techniques described in the literature, atomic spectrometry has been traditionally employed for elemental wine analysis due to its simplicity and good analytical figures of merit. The scope of this review is to summarize the main advantages and drawbacks of various atomic spectrometry techniques for elemental wine analysis. Special attention is paid to interferences (i.e. matrix effects) affecting the analysis as well as the strategies available to mitigate them. Finally, latest studies about wine speciation are briefly discussed.

  18. Prediction of the transition energies of atomic No and Lr by the intermediate Hamiltonian coupled cluster method

    International Nuclear Information System (INIS)

    Borschevsky, A.; Eliav, E.; Kaldor, U.; Vilkas, M.J.; Ishikawa, Y.

    2007-01-01

    Complete text of publication follows: Measurements of the spectroscopic properties of the superheavy elements present a serious challenge to the experimentalist. Their short lifetimes and the low quantities of their production necessitate reliable prediction of transition energies to avoid the need for broad wavelength scans and to assist in identifying the lines. Thus, reliable high-accuracy calculations are necessary prior and parallel to experimental research. Nobelium and Lawrencium are at present the two most likely candidates for spectroscopic measurements, with the first experiments planned at GSI, Darmstadt. The intermediate Hamiltonian (IH) coupled cluster method is applied to the ionization potentials, electron affinities, and excitation energies of atomic nobelium and lawrencium. Large basis sets are used (37s31p26d21f16g11h6i). All levels of a particular atom are obtained simultaneously by diagonalizing the IH matrix. The matrix elements correspond to all excitations from correlated occupied orbitals to virtual orbitals in a large P space, and are 'dressed' by folding in excitations to higher virtual orbitals (Q space) at the coupled cluster singles-and-doubles level. Lamb-shift corrections are included. The same approach was applied to the lighter homologues of Lr and No, lutetium and ytterbium, for which many transition energies are experimentally known, in order to assess the accuracy of the calculation. The average absolute error of 20 excitation energies of Lu is 423 cm -1 , and the error limits for Lr are therefore put at 700 cm -1 . Predicted Lr excitations with large transition moments in the prime range for the planned experiment, 20,000-30,000 cm -1 , are 7p → 8s at 20,100 cm -1 and 7p →p 7d at 28,100 cm -1 . In case of Yb, the calculated ionization potential was within 20 cm -1 of the experiment, and the average error of the 20 lowest calculated excitations was about 300 cm -1 . Hence, the error limits of nobelium are set to 800 cm -1

  19. Review of coal-water fuel pulverization technology and atomization quality registration methods

    Directory of Open Access Journals (Sweden)

    Zenkov Andrey

    2017-01-01

    Full Text Available Possibilities of coal-water fuel application in industrial power engineering are considered and described. Two main problems and disadvantages of this fuel type are suggested. The paper presents information about liquid fuel atomization technologies and provides data on nozzle type for coal-water fuel pulverization. This article also mentions some of the existing technologies for coal-water slurry spraying quality determination.

  20. TRANSAT-- method for detecting the conserved helices of functional RNA structures, including transient, pseudo-knotted and alternative structures.

    Science.gov (United States)

    Wiebe, Nicholas J P; Meyer, Irmtraud M

    2010-06-24

    The prediction of functional RNA structures has attracted increased interest, as it allows us to study the potential functional roles of many genes. RNA structure prediction methods, however, assume that there is a unique functional RNA structure and also do not predict functional features required for in vivo folding. In order to understand how functional RNA structures form in vivo, we require sophisticated experiments or reliable prediction methods. So far, there exist only a few, experimentally validated transient RNA structures. On the computational side, there exist several computer programs which aim to predict the co-transcriptional folding pathway in vivo, but these make a range of simplifying assumptions and do not capture all features known to influence RNA folding in vivo. We want to investigate if evolutionarily related RNA genes fold in a similar way in vivo. To this end, we have developed a new computational method, Transat, which detects conserved helices of high statistical significance. We introduce the method, present a comprehensive performance evaluation and show that Transat is able to predict the structural features of known reference structures including pseudo-knotted ones as well as those of known alternative structural configurations. Transat can also identify unstructured sub-sequences bound by other molecules and provides evidence for new helices which may define folding pathways, supporting the notion that homologous RNA sequence not only assume a similar reference RNA structure, but also fold similarly. Finally, we show that the structural features predicted by Transat differ from those assuming thermodynamic equilibrium. Unlike the existing methods for predicting folding pathways, our method works in a comparative way. This has the disadvantage of not being able to predict features as function of time, but has the considerable advantage of highlighting conserved features and of not requiring a detailed knowledge of the cellular

  1. Photoluminescence properties of Bi/Al-codoped silica optical fiber based on atomic layer deposition method

    International Nuclear Information System (INIS)

    Wen, Jianxiang; Wang, Jie; Dong, Yanhua; Chen, Na; Luo, Yanhua; Peng, Gang-ding; Pang, Fufei; Chen, Zhenyi; Wang, Tingyun

    2015-01-01

    Highlights: • We report on a new fabrication method of producing Bi/Al-codoped silica optical fibers. • There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. • The fluorescence peaks are 1130 and 1145 nm with 489 and 705 nm excitations, respectively. • Their fluorescence lifetimes are 701 and 721 μs, respectively. • And then there are obvious fluorescence bands in 600–850 and 900–1650 nm with 532 nm pump exciting. • There is a maximum fluorescence intensity peak at 1120 nm, and its full wave at half maximum (FWHM) is approximately 180 nm. • These may mainly result from the interaction between Bi and Al ions. • The Bi/Al-codoped silica optical fibers would be used in high power or broadly tunable laser sources, and optical fiber amplifier in the optical communication fields. - Abstract: The Bi/Al-codoped silica optical fibers are fabricated by atomic layer deposition (ALD) doping technique combing with conventional modified chemical vapor deposition (MCVD) process. Bi 2 O 3 and Al 2 O 3 are induced into silica optical fiber core layer by ALD technique, with Bis (2,2,6,6-tetra-methyl-3,5-heptanedionato) Bismuth(III) (Bi(thd) 3 ) and H 2 O as Bi and O precursors, and with Al(CH 3 ) 3 (TMA) as Al precursor, respectively. The structure features and optical properties of Bi/Al-codoped silica optical fibers are investigated. Bi 2 O 3 stoichiometry is confirmed by X-ray photoelectron spectroscopy (XPS). The valence state of Bi element is +3. Concentration distribution of Si, Ge and O elements is approximately 24–33, 9 and 66 mol%, respectively, in fiber preform core and cladding layer region. Bi and Al ions have been also slightly doped approximately 150–180 and 350–750 ppm in fiber preform core, respectively. Refractive index difference of the Bi/Al-codoped fiber is approximately 0.58% using optical fiber refractive index profiler analyzer. There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. The fluorescence

  2. Photoluminescence properties of Bi/Al-codoped silica optical fiber based on atomic layer deposition method

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Jianxiang, E-mail: wenjx@shu.edu.cn [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Wang, Jie; Dong, Yanhua; Chen, Na [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Luo, Yanhua; Peng, Gang-ding [Photonics & Optical Communications, School of Electrical Engineering & Telecommunications, University of New South Wales, Sydney 2052, NSW (Australia); Pang, Fufei; Chen, Zhenyi [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China); Wang, Tingyun, E-mail: tywang@mail.shu.edu.cn [Key Laboratory of Specialty Fiber Optics and Optical Access Networks, Shanghai University, Shanghai 200072 (China)

    2015-09-15

    Highlights: • We report on a new fabrication method of producing Bi/Al-codoped silica optical fibers. • There are obvious Bi-type ions absorption peaks at 520, 700 and 800 nm. • The fluorescence peaks are 1130 and 1145 nm with 489 and 705 nm excitations, respectively. • Their fluorescence lifetimes are 701 and 721 μs, respectively. • And then there are obvious fluorescence bands in 600–850 and 900–1650 nm with 532 nm pump exciting. • There is a maximum fluorescence intensity peak at 1120 nm, and its full wave at half maximum (FWHM) is approximately 180 nm. • These may mainly result from the interaction between Bi and Al ions. • The Bi/Al-codoped silica optical fibers would be used in high power or broadly tunable laser sources, and optical fiber amplifier in the optical communication fields. - Abstract: The Bi/Al-codoped silica optical fibers are fabricated by atomic layer deposition (ALD) doping technique combing with conventional modified chemical vapor deposition (MCVD) process. Bi{sub 2}O{sub 3} and Al{sub 2}O{sub 3} are induced into silica optical fiber core layer by ALD technique, with Bis (2,2,6,6-tetra-methyl-3,5-heptanedionato) Bismuth(III) (Bi(thd){sub 3}) and H{sub 2}O as Bi and O precursors, and with Al(CH{sub 3}){sub 3} (TMA) as Al precursor, respectively. The structure features and optical properties of Bi/Al-codoped silica optical fibers are investigated. Bi{sub 2}O{sub 3} stoichiometry is confirmed by X-ray photoelectron spectroscopy (XPS). The valence state of Bi element is +3. Concentration distribution of Si, Ge and O elements is approximately 24–33, 9 and 66 mol%, respectively, in fiber preform core and cladding layer region. Bi and Al ions have been also slightly doped approximately 150–180 and 350–750 ppm in fiber preform core, respectively. Refractive index difference of the Bi/Al-codoped fiber is approximately 0.58% using optical fiber refractive index profiler analyzer. There are obvious Bi-type ions absorption

  3. Standard test method for the determination of uranium by ignition and the oxygen to uranium (O/U) atomic ratio of nuclear grade uranium dioxide powders and pellets

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2000-01-01

    1.1 This test method covers the determination of uranium and the oxygen to uranium atomic ratio in nuclear grade uranium dioxide powder and pellets. 1.2 This test method does not include provisions for preventing criticality accidents or requirements for health and safety. Observance of this test method does not relieve the user of the obligation to be aware of and conform to all international, national, or federal, state and local regulations pertaining to possessing, shipping, processing, or using source or special nuclear material. 1.3 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use. 1.4 This test method also is applicable to UO3 and U3O8 powder.

  4. Method of fabricating electrodes including high-capacity, binder-free anodes for lithium-ion batteries

    Science.gov (United States)

    Ban, Chunmei; Wu, Zhuangchun; Dillon, Anne C.

    2017-01-10

    An electrode (110) is provided that may be used in an electrochemical device (100) such as an energy storage/discharge device, e.g., a lithium-ion battery, or an electrochromic device, e.g., a smart window. Hydrothermal techniques and vacuum filtration methods were applied to fabricate the electrode (110). The electrode (110) includes an active portion (140) that is made up of electrochemically active nanoparticles, with one embodiment utilizing 3d-transition metal oxides to provide the electrochemical capacity of the electrode (110). The active material (140) may include other electrochemical materials, such as silicon, tin, lithium manganese oxide, and lithium iron phosphate. The electrode (110) also includes a matrix or net (170) of electrically conductive nanomaterial that acts to connect and/or bind the active nanoparticles (140) such that no binder material is required in the electrode (110), which allows more active materials (140) to be included to improve energy density and other desirable characteristics of the electrode. The matrix material (170) may take the form of carbon nanotubes, such as single-wall, double-wall, and/or multi-wall nanotubes, and be provided as about 2 to 30 percent weight of the electrode (110) with the rest being the active material (140).

  5. Galerkin method for unsplit 3-D Dirac equation using atomically/kinetically balanced B-spline basis

    International Nuclear Information System (INIS)

    Fillion-Gourdeau, F.; Lorin, E.; Bandrauk, A.D.

    2016-01-01

    A Galerkin method is developed to solve the time-dependent Dirac equation in prolate spheroidal coordinates for an electron–molecular two-center system. The initial state is evaluated from a variational principle using a kinetic/atomic balanced basis, which allows for an efficient and accurate determination of the Dirac spectrum and eigenfunctions. B-spline basis functions are used to obtain high accuracy. This numerical method is used to compute the energy spectrum of the two-center problem and then the evolution of eigenstate wavefunctions in an external electromagnetic field.

  6. Comparison of different sample preparation methods for platinum determination in cultured cells by graphite furnace atomic absorption spectrometry

    Directory of Open Access Journals (Sweden)

    Man Xiao

    2017-01-01

    Full Text Available Background Platinum-based agents are widely used in chemotherapy against solid tumors and insufficient intracellular drug accumulation is one of the leading causes of platinum resistance which is associated with poor survival of tumor patients. Thus, the detection of intracellular platinum is pivotal for studies aiming to overcome platinum resistance. In the present study, we aimed to establish a reliable graphite furnace atomic absorption spectrometry (GFAAS-based assay to quantify the intracellular platinum content for cultured cells. Methods Several most commonly applied cell preparation methods, including 0.2% HNO3, 0.2% Triton X-100, concentrated nitric acid, RIPA combined with concentrated nitric acid and hydroxide, followed by GFAAS for platinum detection were compared in ovarian, cervical and liver cancer cell lines to obtain the optimal one, and parameters regarding linearity, accuracy, precision and sensitivity were evaluated. Influence of other metals on platinum detection and the storage conditions of samples were also determined. Results The treatment of cells with 0.2% HNO3 was superior to other approaches with fewer platinum loss and better repeatability. The recovery rate and precision of this method were 97.3%–103.0% and 1.4%–3.8%, respectively. The average recoveries in the presence of other metals were 95.1%–103.1%. The detection limit was 13.23 ug/L. The recovery rate of platinum remained acceptable even in cell samples stored in −20 °C or −80 °C for two months. Discussion After comparison, we found that 0.2% HNO3 was optimal for intracellular platinum quantification based on GFAAS, which presented values compatible with that of inductively-coupled plasma mass-spectrometry (ICP-MS, and this is partially attributed to the simplicity of this method. Moreover, the assay was proved to be accurate, sensitive, cost-effective and suitable for the research of platinum-based antitumor therapy.

  7. Atomic Oxygen Treatment as a Method of Recovering Smoke Damaged Paintings. Revised

    Science.gov (United States)

    Rutledge, Sharon K.; Banks, Bruce A.; Forkapa, Mark; Stueber, Thomas; Sechkar, Edward; Malinowski, Kevin

    1999-01-01

    A noncontact technique is described that uses atomic oxygen, generated under low pressure in the presence of nitrogen, to remove soot and charred varnish from the surface of a painting. The process, which involves surface oxidation, permits control of the amount of surface material removed. The effectiveness of the process was evaluated by reflectance measurements from selected areas made during the removal of soot from acrylic gesso, ink on paper, and varnished oil paint substrates. For the latter substrate, treatment also involved the removal of damaged varnish and paint binder from the surface.

  8. Comment on the classical-trajectory Monte Carlo method for ion-atom collisions

    International Nuclear Information System (INIS)

    Cohen, J.S.

    1982-01-01

    It is shown that the procedure described by Olson and Salop for classical-trajectory Monte Carlo treatment of ion-atom collisions does not provide a uniform statistical distribution of all the parameters defining the initial conditions of a trajectory. Impact-ionization and charge-transfer cross sections for collisions of H + with H at H energies between 25 and 600 keV are recalculated eliminating this failing and compared with those obtained using the procedure of Olson and Salop and with experimental results

  9. Applications of the conjugate gradient FFT method in scattering and radiation including simulations with impedance boundary conditions

    Science.gov (United States)

    Barkeshli, Kasra; Volakis, John L.

    1991-01-01

    The theoretical and computational aspects related to the application of the Conjugate Gradient FFT (CGFFT) method in computational electromagnetics are examined. The advantages of applying the CGFFT method to a class of large scale scattering and radiation problems are outlined. The main advantages of the method stem from its iterative nature which eliminates a need to form the system matrix (thus reducing the computer memory allocation requirements) and guarantees convergence to the true solution in a finite number of steps. Results are presented for various radiators and scatterers including thin cylindrical dipole antennas, thin conductive and resistive strips and plates, as well as dielectric cylinders. Solutions of integral equations derived on the basis of generalized impedance boundary conditions (GIBC) are also examined. The boundary conditions can be used to replace the profile of a material coating by an impedance sheet or insert, thus, eliminating the need to introduce unknown polarization currents within the volume of the layer. A general full wave analysis of 2-D and 3-D rectangular grooves and cavities is presented which will also serve as a reference for future work.

  10. Application of the MOSAR method to the safety analysis of facilities at the French atomic energy commission

    International Nuclear Information System (INIS)

    Donie, Ph.; Kimmel, D.; Launay, R.

    2002-09-01

    This document presents the MOSAR method (systemic organized method of risk analysis) developed by the French atomic energy commission (CEA) for the carrying out of 'a priori' (before any accident occurrence) risk analyses. The objective of the method is to look for technical and operational malfunctions in a facility or in a process and in a defined environment. The MOSAR method is based both on a systemic approach and on the analysis of all potential sources of danger intrinsic to the system. The aim of this document is: to recall the principles of the method, to present its tools in a standardized way, to give some application rules for a pragmatic and progressive approach based on validated data, and to show in conclusion the different types of application using a consistent approach. (J.S.)

  11. Change in plan for installation of nuclear reactor in No.1 atomic powered vessel of Japan Atomic Energy Research Institute (change in purpose of use and in method for nuclear reactor installation and spent fuel disposal) (report)

    International Nuclear Information System (INIS)

    1987-01-01

    This report, compiled by the Nuclear Safety Commission to be submitted to the Prime Minister, deals with studies concerning some changes in the plan for the installation of a nuclear reactor in the No.1 atomic powered vessel to be constructed under the Japan Atomic Energy Research Institute (changes in the purpose of its use and in the methods for the nuclear reactor installation and spent fuel disposal). The conclusions of and procedures for the examination and evaluation are presented and then detailes of the studies are described. The study on the location requirements for the incidental land facilities at Sekinehama covers various conditions concerning the location, geology, earthquakes, meteorology, hydrology and social environment. The study on the safety design of the nuclear reactor facilities deals with the reactor, fuel handling facilities and other auxiliary facilities, as well as various land facilities to be constructed at Sekinehama including the reactor facilities and other facilities for fuel handling, waste disposal and protection and management of radioactive rays. Evaluation of possible radiation emission is shown and the accident analysis is also addressed. (Nogami, K.)

  12. Polarization switching detection method using a ferroelectric liquid crystal for dichroic atomic vapor laser lock frequency stabilization techniques.

    Science.gov (United States)

    Dudzik, Grzegorz; Rzepka, Janusz; Abramski, Krzysztof M

    2015-04-01

    We present a concept of the polarization switching detection method implemented for frequency-stabilized lasers, called the polarization switching dichroic atomic vapor laser lock (PSDAVLL) technique. It is a combination of the well-known dichroic atomic vapor laser lock method for laser frequency stabilization with a synchronous detection system based on the surface-stabilized ferroelectric liquid crystal (SSFLC).The SSFLC is a polarization switch and quarter wave-plate component. This technique provides a 9.6 dB better dynamic range ratio (DNR) than the well-known two-photodiode detection configuration known as the balanced polarimeter. This paper describes the proposed method used practically in the VCSEL laser frequency stabilization system. The applied PSDAVLL method has allowed us to obtain a frequency stability of 2.7×10⁻⁹ and a reproducibility of 1.2×10⁻⁸, with a DNR of detected signals of around 81 dB. It has been shown that PSDAVLL might be successfully used as a method for spectra-stable laser sources.

  13. MERCURY QUANTIFICATION IN SOILS USING THERMAL DESORPTION AND ATOMIC ABSORPTION SPECTROMETRY: PROPOSAL FOR AN ALTERNATIVE METHOD OF ANALYSIS

    Directory of Open Access Journals (Sweden)

    Liliane Catone Soares

    2015-08-01

    Full Text Available Despite the considerable environmental importance of mercury (Hg, given its high toxicity and ability to contaminate large areas via atmospheric deposition, little is known about its activity in soils, especially tropical soils, in comparison with other heavy metals. This lack of information about Hg arises because analytical methods for determination of Hg are more laborious and expensive compared to methods for other heavy metals. The situation is even more precarious regarding speciation of Hg in soils since sequential extraction methods are also inefficient for this metal. The aim of this paper is to present a technique of thermal desorption associated with atomic absorption spectrometry, TDAAS, as an efficient tool for quantitative determination of Hg in soils. The method consists of the release of Hg by heating, followed by its quantification by atomic absorption spectrometry. It was developed by constructing calibration curves in different soil samples based on increasing volumes of standard Hg2+ solutions. Performance, accuracy, precision, and quantification and detection limit parameters were evaluated. No matrix interference was detected. Certified reference samples and comparison with a Direct Mercury Analyzer, DMA (another highly recognized technique, were used in validation of the method, which proved to be accurate and precise.

  14. Evaluation and Comparison of Multiple Test Methods, Including Real-time PCR, for Legionella Detection in Clinical Specimens

    Science.gov (United States)

    Peci, Adriana; Winter, Anne-Luise; Gubbay, Jonathan B.

    2016-01-01

    Legionella is a Gram-negative bacterium that can cause Pontiac fever, a mild upper respiratory infection and Legionnaire’s disease, a more severe illness. We aimed to compare the performance of urine antigen, culture, and polymerase chain reaction (PCR) test methods and to determine if sputum is an acceptable alternative to the use of more invasive bronchoalveolar lavage (BAL). Data for this study included specimens tested for Legionella at Public Health Ontario Laboratories from 1st January, 2010 to 30th April, 2014, as part of routine clinical testing. We found sensitivity of urinary antigen test (UAT) compared to culture to be 87%, specificity 94.7%, positive predictive value (PPV) 63.8%, and negative predictive value (NPV) 98.5%. Sensitivity of UAT compared to PCR was 74.7%, specificity 98.3%, PPV 77.7%, and NPV 98.1%. Out of 146 patients who had a Legionella-positive result by PCR, only 66 (45.2%) also had a positive result by culture. Sensitivity for culture was the same using either sputum or BAL (13.6%); sensitivity for PCR was 10.3% for sputum and 12.8% for BAL. Both sputum and BAL yield similar results regardless testing methods (Fisher Exact p-values = 1.0, for each test). In summary, all test methods have inherent weaknesses in identifying Legionella; therefore, more than one testing method should be used. Obtaining a single specimen type from patients with pneumonia limits the ability to diagnose Legionella, particularly when urine is the specimen type submitted. Given ease of collection and similar sensitivity to BAL, clinicians are encouraged to submit sputum in addition to urine when BAL submission is not practical from patients being tested for Legionella. PMID:27630979

  15. Evaluation and comparison of multiple test methods, including real-time PCR, for Legionella detection in clinical specimens.

    Directory of Open Access Journals (Sweden)

    Adriana Peci

    2016-08-01

    Full Text Available Legionella is a gram-negative bacterium that can cause Pontiac fever, a mild upper respiratory infection and Legionnaire’s disease, a more severe illness. We aimed to compare the performance of urine antigen, culture and PCR test methods and to determine if sputum is an alternative to the use of more invasive bronchoalveolar lavage (BAL. Data for this study included specimens tested for Legionella at PHOL from January 1, 2010 to April 30, 2014, as part of routine clinical testing. We found sensitivity of UAT compared to culture to be 87%, specificity 94.7%, positive predictive value (PPV 63.8% and negative predictive value (NPV 98.5%. Sensitivity of UAT compared to PCR was 74.7%, specificity 98.3%, PPV 77.7% and NPV 98.1%. Of 146 patients who had a Legionella positive result by PCR, only 66(45.2% also had a positive result by culture. Sensitivity for culture was the same using either sputum or BAL (13.6%; sensitivity for PCR was 10.3% for sputum and 12.8% for BAL. Both sputum and BAL yield similar results despite testing methods (Fisher Exact p-values=1.0, for each test. In summary, all test methods have inherent weaknesses in identifying Legionella; thereforemore than one testing method should be used. Obtaining a single specimen type from patients with pneumonia limits the ability to diagnose Legionella, particularly when urine is the specimen type submitted. Given ease of collection, and similar sensitivity to BAL, clinicians are encouraged to submit sputum in addition to urine when BAL submission is not practical, from patients being tested for Legionella.

  16. Atomic layer deposition and etching methods for far ultraviolet aluminum mirrors

    Science.gov (United States)

    Hennessy, John; Moore, Christopher S.; Balasubramanian, Kunjithapatham; Jewell, April D.; Carter, Christian; France, Kevin; Nikzad, Shouleh

    2017-09-01

    High-performance aluminum mirrors at far ultraviolet wavelengths require transparent dielectric materials as protective coatings to prevent oxidation. Reducing the thickness of this protective layer can result in additional performance gains by minimizing absorption losses, and provides a path toward high Al reflectance in the challenging wavelength range of 90 to 110 nm. We have pursued the development of new atomic layer deposition processes (ALD) for the metal fluoride materials of MgF2, AlF3 and LiF. Using anhydrous hydrogen fluoride as a reactant, these films can be deposited at the low temperatures required for large-area surface-finished optics and polymeric diffraction gratings. We also report on the development and application of an atomic layer etching (ALE) procedure to controllably etch native aluminum oxide. Our ALE process utilizes the same chemistry used in the ALD of AlF3 thin films, allowing for a combination of high-performance evaporated Al layers and ultrathin ALD encapsulation without requiring vacuum transfer. Progress in demonstrating the scalability of this approach, as well as the environmental stability of ALD/ALE Al mirrors are discussed in the context of possible future applications for NASA LUVOIR and HabEx mission concepts.

  17. Method for controlling a coolant liquid surface of cooling system instruments in an atomic power plant

    International Nuclear Information System (INIS)

    Monta, Kazuo.

    1974-01-01

    Object: To prevent coolant inventory within a cooling system loop in an atomic power plant from being varied depending on loads thereby relieving restriction of varied speed of coolant flow rate to lowering of a liquid surface due to short in coolant. Structure: Instruments such as a superheater, an evaporator, and the like, which constitute a cooling system loop in an atomic power plant, have a plurality of free liquid surface of coolant. Portions whose liquid surface is controlled and portions whose liquid surface is varied are adjusted in cross-sectional area so that the sum total of variation in coolant inventory in an instrument such as a superheater provided with an annulus portion in the center thereof and an inner cylindrical portion and a down-comer in the side thereof comes equal to that of variation in coolant inventory in an instrument such as an evaporator similar to the superheater. which is provided with an overflow pipe in its inner cylindrical portion or down-comer, thereby minimizing variation in coolant inventory of the entire coolant due to loads thus minimizing variation in varied speed of the coolant. (Kamimura, M.)

  18. Isolating and moving single atoms using silicon nanocrystals

    Science.gov (United States)

    Carroll, Malcolm S.

    2010-09-07

    A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

  19. All-atom simulation study of protein PTH(1-34) by using the Wang-Landau sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung-Yeon [Korea National University of Transportation, Chungju (Korea, Republic of); Kwak, Woo-Seop [Chosun University, Gwangju (Korea, Republic of)

    2014-12-15

    We perform simulations of the N-terminal 34-residue protein fragment PTH(1-34), consisting of 581 atoms, of the 84-residue human parathyroid hormone by using the all-atom ECEPP/3 force field and the Wang-Landau sampling method. Through a massive high-performance computation, the density of states and the partition function Z(T), as a continuous function of T, are obtained for PTH(1-34). From the continuous partition function Z(T), the partition function zeros of PTH(1-34) are evaluated for the first time. From both the specific heat and the partition function zeros, two characteristic transition temperatures are obtained for the all-atom protein PTH(1-34). The higher transition temperature T{sub 1} and the lower transition temperature T{sub 2} of PTH(1-34) can be interpreted as the collapse temperature T{sub θ} and the folding temperature T{sub f} , respectively.

  20. Van der Waals potentials between metal clusters and helium atoms obtained with density functional theory and linear response methods

    International Nuclear Information System (INIS)

    Liebrecht, M.

    2014-01-01

    The importance of van der Waals interactions in many diverse research fields such as, e. g., polymer science, nano--materials, structural biology, surface science and condensed matter physics created a high demand for efficient and accurate methods that can describe van der Waals interactions from first principles. These methods should be able to deal with large and complex systems to predict functions and properties of materials that are technologically and biologically relevant. Van der Waals interactions arise due to quantum mechanical correlation effects and finding appropriate models an numerical techniques to describe this type of interaction is still an ongoing challenge in electronic structure and condensed matter theory. This thesis introduces a new variational approach to obtain intermolecular interaction potentials between clusters and helium atoms by means of density functional theory and linear response methods. It scales almost linearly with the number of electrons and can therefore be applied to much larger systems than standard quantum chemistry techniques. The main focus of this work is the development of an ab-initio method to account for London dispersion forces, which are purely attractive and dominate the interaction of non--polar atoms and molecules at large distances. (author) [de

  1. Calibration of shahid's analytical method for adulterated Zn-edta fertilizers by ion chromatography and atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Khan, M.S.A.; Akram, M.; Qazi, M.A.

    2010-01-01

    Chelated zinc fertilizers are usually recommended in calcareous alkaline soils to provide Zn nutrition in order to prevent possible Zn precipitation. In Punjab (Pakistan), Zn EDTA products are being manufactured, and marketed to meet the zinc requirement of various crops grown in Zn deficient soils. Under fertilizer control order, 1973 (amended), their quality has to be monitored by the Agriculture Department, Government of the Punjab. None of the traditional method was found suitable which can separate the mineral fraction from that of chelated adulterated fertilizer except for those methods based on ion chromatography. Calibration of ion chromatography method was carried out by determining the mineral Zn fraction leading to estimate remaining Zn EDTA fraction in fertilizer samples of adulterated nature i.e. mixture of chelated and mineral fraction. In order to achieve the objective atomic absorption spectroscopy was coupled with ion chromatography. The method offers a specific, reliable technique for determination of chelated zinc in fertilizers. In the first step chelation was broken down with concentrated sulphuric acid treatment and total zinc contents were determined by atomic absorption spectroscopy. In second step, non-chelated (mineral) portion of zinc was determined by ion chromatography using cation column and conductivity detector. Chelated zinc was calculated by subtracting non-chelated (mineral) fraction from total zinc contents. (author)

  2. Review of Atomic Energy Laws Related to Radiological Accidents and Methods of Improvement

    International Nuclear Information System (INIS)

    Chang, Gun Hyun; Kim, Sang Won; Yoo, Jeong; Ahn, Hyoung Jun; Park, Young Sik; Kim, Hong Suk; Kwon, Jeong Wan; Jang, Ki Won; Kim, Sok Chul

    2009-01-01

    Atomic energy-related laws in Korea have a two pronged management system for radiological accidents. To be specific, the Atomic Energy Act is applicable to all radiological accidents, i.e. accidents pertaining to nuclear facilities and radioactive materials while the Act for Physical Protection and Radiological Emergency ('APPRE') applies to accidents related to nuclear materials and large-scale nuclear facilities. The Atomic Energy Act contains three provisions directly related with radiological accidents (Articles 89, 98 and 102). Article 89 provides for the obligations of nuclear licensees or consigned transporters to institute safety measures and file a report to the head of the Ministry of Education, Science and Technology ('MEST') in the event of any radiological accident during transport or packing of radioactive materials, etc. Article 98 stipulates obligations of nuclear licensees to implement safety procedures and submit a report to the Minister of Education, Science and Technology concerning radiation hazards arising in the event a radiological accident occurs in connection with nuclear projects, as well as the Minister's requests to implement necessary measures. Article 102 explicitly provides for obligations to file a report to the Minister in the event of theft, loss, fire or other accidents involving radioactive materials, etc. in the possession of nuclear licensees. The APPRE classifies radiological accidents according to location and scale of the accidents. Based on location, accidents are divided into accidents inside or outside nuclear facilities. Accidents inside nuclear facilities refer to accidents that occur at nuclear reactors, nuclear fuel cycling facilities, radioactive waste storage, treatment and disposal facilities, facilities using nuclear materials and facilities related to radioisotopes of not lower than 18.5PBq (Subparagraph 2, Article 2 of the APPRE) while accidents outside nuclear facilities mean accidents that take place on

  3. Method for contamination control and barrier apparatus with filter for containing waste materials that include dangerous particulate matter

    Science.gov (United States)

    Pinson, Paul A.

    1998-01-01

    A container for hazardous waste materials that includes air or other gas carrying dangerous particulate matter has incorporated in barrier material, preferably in the form of a flexible sheet, one or more filters for the dangerous particulate matter sealably attached to such barrier material. The filter is preferably a HEPA type filter and is preferably chemically bonded to the barrier materials. The filter or filters are preferably flexibly bonded to the barrier material marginally and peripherally of the filter or marginally and peripherally of air or other gas outlet openings in the barrier material, which may be a plastic bag. The filter may be provided with a backing panel of barrier material having an opening or openings for the passage of air or other gas into the filter or filters. Such backing panel is bonded marginally and peripherally thereof to the barrier material or to both it and the filter or filters. A coupling or couplings for deflating and inflating the container may be incorporated. Confining a hazardous waste material in such a container, rapidly deflating the container and disposing of the container, constitutes one aspect of the method of the invention. The chemical bonding procedure for producing the container constitutes another aspect of the method of the invention.

  4. Contributors to Frequent Telehealth Alerts Including False Alerts for Patients with Heart Failure: A Mixed Methods Exploration

    Science.gov (United States)

    Radhakrishna, K.; Bowles, K.; Zettek-Sumner, A.

    2013-01-01

    Summary Background Telehealth data overload through high alert generation is a significant barrier to sustained adoption of telehealth for managing HF patients. Objective To explore the factors contributing to frequent telehealth alerts including false alerts for Medicare heart failure (HF) patients admitted to a home health agency. Materials and Methods A mixed methods design that combined quantitative correlation analysis of patient characteristic data with number of telehealth alerts and qualitative analysis of telehealth and visiting nurses’ notes on follow-up actions to patients’ telehealth alerts was employed. All the quantitative and qualitative data was collected through retrospective review of electronic records of the home heath agency. Results Subjects in the study had a mean age of 83 (SD = 7.6); 56% were female. Patient co-morbidities (ppatient characteristics along with establishing patient-centered telehealth outcome goals may allow meaningful generation of telehealth alerts. Reducing avoidable telehealth alerts could vastly improve the efficiency and sustainability of telehealth programs for HF management. PMID:24454576

  5. Method for contamination control and barrier apparatus with filter for containing waste materials that include dangerous particulate matter

    International Nuclear Information System (INIS)

    Pinson, P.A.

    1998-01-01

    A container for hazardous waste materials that includes air or other gas carrying dangerous particulate matter has incorporated barrier material, preferably in the form of a flexible sheet, and one or more filters for the dangerous particulate matter sealably attached to such barrier material. The filter is preferably a HEPA type filter and is preferably chemically bonded to the barrier materials. The filter or filters are preferably flexibly bonded to the barrier material marginally and peripherally of the filter or marginally and peripherally of air or other gas outlet openings in the barrier material, which may be a plastic bag. The filter may be provided with a backing panel of barrier material having an opening or openings for the passage of air or other gas into the filter or filters. Such backing panel is bonded marginally and peripherally thereof to the barrier material or to both it and the filter or filters. A coupling or couplings for deflating and inflating the container may be incorporated. Confining a hazardous waste material in such a container, rapidly deflating the container and disposing of the container, constitutes one aspect of the method of the invention. The chemical bonding procedure for producing the container constitutes another aspect of the method of the invention. 3 figs

  6. A method for atomic spectroscopy of highly charged ions in the Pm isoelectronic sequence

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Oe

    1995-08-01

    The aim was to search for alkali-like spectra in the Promethium isoelectronic sequence. Pb{sup 22+} ions were produced by means of an ECR-ion source and accelerated towards a target of He gas. Colliding with He atoms the Pb{sup 22+} ions are likely to capture an electron, thus forming an excited Pm-like ion (Pb{sup 21+}). A 2 m grazing-incidence spectrometer was used for recording the spectra arising as the accelerated ions impinge on the target. No lines were recorded throughout the wavelength region where the spectrometer is sensitive. Further experiments are needed to make clear if this is due to experimental errors or not. 14 refs, 8 figs.

  7. A method for atomic spectroscopy of highly charged ions in the Pm isoelectronic sequence

    International Nuclear Information System (INIS)

    Andersson, Oe.

    1995-08-01

    The aim was to search for alkali-like spectra in the Promethium isoelectronic sequence. Pb 22+ ions were produced by means of an ECR-ion source and accelerated towards a target of He gas. Colliding with He atoms the Pb 22+ ions are likely to capture an electron, thus forming an excited Pm-like ion (Pb 21+ ). A 2 m grazing-incidence spectrometer was used for recording the spectra arising as the accelerated ions impinge on the target. No lines were recorded throughout the wavelength region where the spectrometer is sensitive. Further experiments are needed to make clear if this is due to experimental errors or not. 14 refs, 8 figs

  8. Immobilization method of yeast cells for intermittent contact mode imaging using the atomic force microscope

    International Nuclear Information System (INIS)

    De, Tathagata; Chettoor, Antony M.; Agarwal, Pranav; Salapaka, Murti V.; Nettikadan, Saju

    2010-01-01

    The atomic force microscope (AFM) is widely used for studying the surface morphology and growth of live cells. There are relatively fewer reports on the AFM imaging of yeast cells (Kasas and Ikai, 1995), (Gad and Ikai, 1995). Yeasts have thick and mechanically strong cell walls and are therefore difficult to attach to a solid substrate. In this report, a new immobilization technique for the height mode imaging of living yeast cells in solid media using AFM is presented. The proposed technique allows the cell surface to be almost completely exposed to the environment and studied using AFM. Apart from the new immobilization protocol, for the first time, height mode imaging of live yeast cell surface in intermittent contact mode is presented in this report. Stable and reproducible imaging over a 10-h time span is observed. A significant improvement in operational stability will facilitate the investigation of growth patterns and surface patterns of yeast cells.

  9. Difference in target definition using three different methods to include respiratory motion in radiotherapy of lung cancer.

    Science.gov (United States)

    Sloth Møller, Ditte; Knap, Marianne Marquard; Nyeng, Tine Bisballe; Khalil, Azza Ahmed; Holt, Marianne Ingerslev; Kandi, Maria; Hoffmann, Lone

    2017-11-01

    Minimizing the planning target volume (PTV) while ensuring sufficient target coverage during the entire respiratory cycle is essential for free-breathing radiotherapy of lung cancer. Different methods are used to incorporate the respiratory motion into the PTV. Fifteen patients were analyzed. Respiration can be included in the target delineation process creating a respiratory GTV, denoted iGTV. Alternatively, the respiratory amplitude (A) can be measured based on the 4D-CT and A can be incorporated in the margin expansion. The GTV expanded by A yielded GTV + resp, which was compared to iGTV in terms of overlap. Three methods for PTV generation were compared. PTV del (delineated iGTV expanded to CTV plus PTV margin), PTV σ (GTV expanded to CTV and A was included as a random uncertainty in the CTV to PTV margin) and PTV ∑ (GTV expanded to CTV, succeeded by CTV linear expansion by A to CTV + resp, which was finally expanded to PTV ∑ ). Deformation of tumor and lymph nodes during respiration resulted in volume changes between the respiratory phases. The overlap between iGTV and GTV + resp showed that on average 7% of iGTV was outside the GTV + resp implying that GTV + resp did not capture the tumor during the full deformable respiration cycle. A comparison of the PTV volumes showed that PTV σ was smallest and PTV Σ largest for all patients. PTV σ was in mean 14% (31 cm 3 ) smaller than PTV del , while PTV del was 7% (20 cm 3 ) smaller than PTV Σ . PTV σ yields the smallest volumes but does not ensure coverage of tumor during the full respiratory motion due to tumor deformation. Incorporating the respiratory motion in the delineation (PTV del ) takes into account the entire respiratory cycle including deformation, but at the cost, however, of larger treatment volumes. PTV Σ should not be used, since it incorporates the disadvantages of both PTV del and PTV σ .

  10. Optical oscillator strengths of the valence-shell excitations of atoms and molecules determined by the dipole ( γ,γ) method

    Science.gov (United States)

    Xu, Long-Quan; Liu, Ya-Wei; Xu, Xin; Ni, Dong-Dong; Yang, Ke; Zhu, Lin-Fan

    2017-07-01

    The dipole (γ,γ) method, which is the inelastic X-ray scattering operated at a negligibly small momentum transfer, has been developed to determine the absolute optical oscillator strengths of the valence-shell excitations of atoms and molecules. This new method is free from the line saturation effect, and its Bethe-Born conversion factor varies much more slowly with the excitation energy than that of the dipole (e, e) method. Thus the dipole (γ,γ) method provides a reliable approach to obtain the benchmark optical oscillator strengths of the valence-shell excitations for gaseous atoms and molecules. In this paper, we give a review of the dipole (γ,γ) method and some recent measurements of absolute optical oscillator strengths of gaseous atoms and molecules. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  11. Computer programs in BASIC language for graphite furnace atomic absorption using the method of additions. Part 2. Documentation

    International Nuclear Information System (INIS)

    Boyle, W.G. Jr.; Ryan, D.P.

    1979-08-01

    There are four computer programs, written in the BASIC language, used for taking and processing data from an atomic absorption spectrophotometer using the graphite furnace and the method of additions for calibration. The programs chain to each other and are divided into logical sections that have been flow-charted. The chaining sequences, general features, structure, order of subroutines and functions, and the storage of data are discussed. In addition, variables are listed and defined, and a complete listing of each program with a symbol occurrence table is provided

  12. A separation method to overcome the interference of aluminium on zinc determination by inductively coupled plasma atomic emission spectroscopy

    OpenAIRE

    Jesus, Djane S. de; Korn, Maria das Graças Andrade; Ferreira, Sergio Luis Costa; Carvalho, Marcelo Souza de

    2000-01-01

    Texto completo: acesso restrito. p.389–394 The use of polyurethane foam (PUF) to separate zinc from large amounts of aluminium and its determination by inductively coupled plasma atomic emission spectroscopy technique (ICP-AES) in aluminium matrices is described. The proposed method is based on the solid-phase extraction of the zinc(II) cation as a thiocyanate complex. Parameters such as effect of pH on zinc sorption, zinc desorption from the foam and analytical features of the procedure w...

  13. A new time-frequency method to reveal quantum dynamics of atomic hydrogen in intense laser pulses: Synchrosqueezing transform

    International Nuclear Information System (INIS)

    Sheu, Yae-lin; Hsu, Liang-Yan; Wu, Hau-tieng; Li, Peng-Cheng; Chu, Shih-I

    2014-01-01

    This study introduces a new adaptive time-frequency (TF) analysis technique, the synchrosqueezing transform (SST), to explore the dynamics of a laser-driven hydrogen atom at an ab initio level, upon which we have demonstrated its versatility as a new viable venue for further exploring quantum dynamics. For a signal composed of oscillatory components which can be characterized by instantaneous frequency, the SST enables rendering the decomposed signal based on the phase information inherited in the linear TF representation with mathematical support. Compared with the classical type of TF methods, the SST clearly depicts several intrinsic quantum dynamical processes such as selection rules, AC Stark effects, and high harmonic generation

  14. Atomic and Nuclear Analytical Methods XRF, Mössbauer, XPS, NAA and Ion-Beam Spectroscopic Techniques

    CERN Document Server

    Verma, H R

    2007-01-01

    This book is a blend of analytical methods based on the phenomenon of atomic and nuclear physics. It comprises comprehensive presentations about X-ray Fluorescence (XRF), Mössbauer Spectroscopy (MS), X-ray Photoelectron Spectroscopy (XPS), Neutron- Activation Analysis (NAA), Particle Induced X-ray Emission Analysis (PIXE), Rutherford Backscattering Analysis (RBS), Elastic Recoil Detection (ERD), Nuclear Reaction Analysis (NRA), Particle Induced Gamma-ray Emission Analysis (PIGE), and Accelerator Mass Spectrometry (AMS). These techniques are commonly applied in the fields of medicine, biology, environmental studies, archaeology or geology et al. and pursued in major international research laboratories.

  15. Review of Atomic Energy Laws Related to Radiological Accidents and Methods of Improvement

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Gun Hyun; Kim, Sang Won; Yoo, Jeong; Ahn, Hyoung Jun; Park, Young Sik; Kim, Hong Suk; Kwon, Jeong Wan; Jang, Ki Won; Kim, Sok Chul [Korea Institute of Nuclear Safety, Daejeon (Korea, Republic of)

    2009-05-15

    Atomic energy-related laws in Korea have a two pronged management system for radiological accidents. To be specific, the Atomic Energy Act is applicable to all radiological accidents, i.e. accidents pertaining to nuclear facilities and radioactive materials while the Act for Physical Protection and Radiological Emergency ('APPRE') applies to accidents related to nuclear materials and large-scale nuclear facilities. The Atomic Energy Act contains three provisions directly related with radiological accidents (Articles 89, 98 and 102). Article 89 provides for the obligations of nuclear licensees or consigned transporters to institute safety measures and file a report to the head of the Ministry of Education, Science and Technology ('MEST') in the event of any radiological accident during transport or packing of radioactive materials, etc. Article 98 stipulates obligations of nuclear licensees to implement safety procedures and submit a report to the Minister of Education, Science and Technology concerning radiation hazards arising in the event a radiological accident occurs in connection with nuclear projects, as well as the Minister's requests to implement necessary measures. Article 102 explicitly provides for obligations to file a report to the Minister in the event of theft, loss, fire or other accidents involving radioactive materials, etc. in the possession of nuclear licensees. The APPRE classifies radiological accidents according to location and scale of the accidents. Based on location, accidents are divided into accidents inside or outside nuclear facilities. Accidents inside nuclear facilities refer to accidents that occur at nuclear reactors, nuclear fuel cycling facilities, radioactive waste storage, treatment and disposal facilities, facilities using nuclear materials and facilities related to radioisotopes of not lower than 18.5PBq (Subparagraph 2, Article 2 of the APPRE) while accidents outside nuclear facilities mean accidents

  16. Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

    International Nuclear Information System (INIS)

    Bertolus, M.; Freyss, M.; Krack, M.; Devanathan, R.

    2015-01-01

    We focus here on the assessment of the description of interatomic interactions in uranium dioxide using, on the one hand, electronic structure methods, in particular in the Density Functional Theory (DFT) framework, and on the other hand, empirical potential methods. These two types of methods are complementary, the former enabling results to be obtained from a minimal amount of input data and further insight into the electronic and magnetic properties to be achieved, while the latter are irreplaceable for studies where a large number of atoms need to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed on to higher scale models. For this exercise, we limit ourselves to uranium dioxide (UO 2 ) because of the extensive amount of studies available on this system. (authors)

  17. Atomic scissors: a new method of tracking the 5-bromo-2'-deoxyuridine-labeled DNA in situ.

    Directory of Open Access Journals (Sweden)

    Anna Ligasová

    Full Text Available A new method of the light microscopy detection of BrdU-labeled DNA in situ is described. It is based on the oxidative attack at the deoxyribose moiety by copper(I in the presence of oxygen, which leads to the abstraction of hydrogen atom from deoxyribose culminating in the elimination of the nucleobase, scission of the nucleic-acid strand and formation of frequent gaps. The gaps allow the reaction of the antibodies with the commonly used markers of replication (e.g. 5-bromo-2'-deoxyuridine, which are otherwise masked. The method developed makes it possible to detect nuclear and mitochondrial DNA replication efficiently. In most cases, it does not inhibit effective protein detections and in addition enables simultaneous localization of newly-synthesized RNA. The alternative presently-used methods result in protein denaturation and/or extensive DNA cleavage followed by the DNA-bound proteins peeling off.

  18. Electromagnetic transitions in the atom

    International Nuclear Information System (INIS)

    Ulehla, I.; Suk, M.; Trka, Z.

    1990-01-01

    Methods to achieve excitation of atoms are outlined and conditions necessary for the occurrence of electromagnetic transitions in the atomic shell are given. Radiative transitions between the energy states of the atom include stimulated absorption, spontaneous emission, and stimulated emission. Selection rules applying to the majority of observed transitions are given. The parity concept is explained. It is shown how the electromagnetic field and its interaction with the magnetic moment of the atom lead to a disturbance of the energy states of the atom and the occurrence of various electro-optical and magneto-optical phenomena. The Stark effect and electron spin resonance are described. X-rays and X-ray spectra, the Auger effect and the internal photoeffect are also dealt with. The principle of the laser is explained. (M.D.). 22 figs., 1 tab

  19. Exotic objects of atomic physics

    Science.gov (United States)

    Eletskii, A. V.

    2017-11-01

    There has been presented a short survey of physical properties, methods of production and exploration as well as directions of practical usage of the objects of atomic physics which are not yet described in detail in modern textbooks and manuals intended for students of technical universities. The family of these objects includes negative and multicharged ions, Rydberg atoms, excimer molecules, clusters. Besides of that, in recent decades this family was supplemented with new nanocarbon structures such as fullerenes, carbon nanotubes and graphene. The textbook “Exotic objects of atomic physics” [1] edited recently contains some information on the above-listed objects of the atomic physics. This textbook can be considered as a supplement to classic courses of atomic physics teaching in technical universities.

  20. Comparison between Canadian probabilistic safety assessment methods formulated by Atomic Energy of Canada limited and probabilistic risk assessment methods

    International Nuclear Information System (INIS)

    Shapiro, H.S.; Smith, J.E.

    1989-01-01

    The procedures used by Atomic Energy of Canada Limited (AECL) to perform probabilistic safety assessments (PRAs) differ somewhat from conventionally accepted probabilistic risk assessment (PRA) procedures used elsewhere. In Canada, PSA is used by AECL as an audit tool for an evolving design. The purpose is to assess the safety of the plant in engineering terms. Thus, the PSA procedures are geared toward providing engineering feedback so that necessary changes can be made to the design at an early stage, input can be made to operating procedures, and test and maintenance programs can be optimized in terms of costs. Most PRAs, by contrast, are performed in plants that are already built. Their main purpose is to establish the core melt frequency and the risk to the public due to core melt. Also, any design modification is very expensive. The differences in purpose and timing between PSA and PRA have resulted in differences in methodology and scope. The PSA procedures are used on all plants being designed by AECL

  1. Discrimination of solvent from protein regions in native Fouriers as a means of evaluating heavy-atom solutions in the MIR and MAD methods

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Berendzen, Joel

    1999-01-01

    The presence of distinct regions of high and low density variation in electron-density maps is found to be a good indicator of the correctness of a heavy-atom solution in the MIR and MAD methods. An automated examination of the native Fourier is tested as a means of evaluation of a heavy-atom solution in MAD and MIR methods for macromolecular crystallography. It is found that the presence of distinct regions of high and low density variation in electron-density maps is a good indicator of the correctness of a heavy-atom solution in the MIR and MAD methods. The method can be used to evaluate heavy-atom solutions during MAD and MIR structure solutions and to determine the handedness of the structure if anomalous data have been measured

  2. Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

    Science.gov (United States)

    Etesami, S. Alireza; Asadi, Ebrahim

    2018-01-01

    Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

  3. An atomic force microscopy-based method for line edge roughness measurement

    Energy Technology Data Exchange (ETDEWEB)

    Fouchier, M.; Pargon, E.; Bardet, B. [CNRS/UJF-Grenoble1/CEA LTM, 17 avenue des Martyrs, 38054 Grenoble cedex 9 (France)

    2013-03-14

    With the constant decrease of semiconductor device dimensions, line edge roughness (LER) becomes one of the most important sources of device variability and needs to be controlled below 2 nm for the future technological nodes of the semiconductor roadmap. LER control at the nanometer scale requires accurate measurements. We introduce a technique for LER measurement based upon the atomic force microscope (AFM). In this technique, the sample is tilted at about 45 Degree-Sign and feature sidewalls are scanned along their length with the AFM tip to obtain three-dimensional images. The small radius of curvature of the tip together with the low noise level of a laboratory AFM result in high resolution images. Half profiles and LER values on all the height of the sidewalls are extracted from the 3D images using a procedure that we developed. The influence of sample angle variations on the measurements is shown to be small. The technique is applied to the study of a full pattern transfer into a simplified gate stack. The images obtained are qualitatively consistent with cross-section scanning electron microscopy images and the average LER values agree with that obtained by critical dimension scanning electron microscopy. In addition to its high resolution, this technique presents several advantages such as the ability to image the foot of photoresist lines, complex multi-layer stacks regardless of the materials, and deep re-entrant profiles.

  4. New Multigrid Method Including Elimination Algolithm Based on High-Order Vector Finite Elements in Three Dimensional Magnetostatic Field Analysis

    Science.gov (United States)

    Hano, Mitsuo; Hotta, Masashi

    A new multigrid method based on high-order vector finite elements is proposed in this paper. Low level discretizations in this method are obtained by using low-order vector finite elements for the same mesh. Gauss-Seidel method is used as a smoother, and a linear equation of lowest level is solved by ICCG method. But it is often found that multigrid solutions do not converge into ICCG solutions. An elimination algolithm of constant term using a null space of the coefficient matrix is also described. In three dimensional magnetostatic field analysis, convergence time and number of iteration of this multigrid method are discussed with the convectional ICCG method.

  5. Atomic politics

    International Nuclear Information System (INIS)

    Skogmar, G.

    1979-01-01

    The authors basic point is that the military and civil sides of atomic energy cannot be separated. The general aim of the book is to analyze both the military and civil branches, and the interdependence between them, of American foreign policy in the atomic field. Atomic policy is seen as one of the most important imstruments of foreign policy which, in turn, is seen against the background of American imperialism in general. Firstly, the book investigates the most important means by which the United States has controlled the development in the nuclear field in other countries. These means include influencing the conditions of access to nuclear resources of various kinds, influencing the flow of technical-economic information and influencing international organizations and treaties bearing on atomic energy. The time period treated is 1945-1973. 1973 is chosen as the end-year of the study mainly because of the new conditions in the whole energy field initiated by the oil crisis in that year. The sources of the empirical work are mainly hearings before the Joint Committee on Atomic Energy of the U.S. Congress and legal material of various kinds. Secondly, the goals of the American policy are analyzed. The goals identified are armament effect, non-proliferation (horizontal), sales, and energy dependence. The relation between the main goals is discussed.The discussion is centered on the interdependence between the military and the civil aspects, conflict and coincidence of various goals, the relation between short-term and long-term goals, and the possibilities of using one goal as pretext for another. Thirdly, some causes of the changes in the atomic policy around 1953 and 1963 are identified. These are the strategic balance, the competitive situation, the capacity (of the American atomic productive apparatus), and the nuclear technological stage. The specific composition of these four factors at the two time-points can explain the changes of policy. (author)

  6. On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

    Science.gov (United States)

    Marques, J M C; Pais, A A C C; Abreu, P E

    2012-02-05

    The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

  7. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  8. Atomic-fluorescence spectrophotometry

    International Nuclear Information System (INIS)

    Bakhturova, N.F.; Yudelevich, I.G.

    1975-01-01

    Atomic-fluorescence spectrophotometry, a comparatively new method for the analysis of trace quantities, has developed rapidly in the past ten years. Theoretical and experimental studies by many workers have shown that atomic-fluorescence spectrophotometry (AFS) is capable of achieving a better limit than atomic absorption for a large number of elements. The present review examines briefly the principles of atomic-fluorescence spectrophotometry and the types of fluorescent transition. The excitation sources, flame and nonflame atomizers, used in AFS are described. The limits of detection achieved up to the present, using flame and nonflame methods of atomization are given

  9. Multidimensional radiative transfer with multilevel atoms. II. The non-linear multigrid method.

    Science.gov (United States)

    Fabiani Bendicho, P.; Trujillo Bueno, J.; Auer, L.

    1997-08-01

    A new iterative method for solving non-LTE multilevel radiative transfer (RT) problems in 1D, 2D or 3D geometries is presented. The scheme obtains the self-consistent solution of the kinetic and RT equations at the cost of only a few (iteration (Brandt, 1977, Math. Comp. 31, 333; Hackbush, 1985, Multi-Grid Methods and Applications, springer-Verlag, Berlin), an efficient multilevel RT scheme based on Gauss-Seidel iterations (cf. Trujillo Bueno & Fabiani Bendicho, 1995ApJ...455..646T), and accurate short-characteristics formal solution techniques. By combining a valid stopping criterion with a nested-grid strategy a converged solution with the desired true error is automatically guaranteed. Contrary to the current operator splitting methods the very high convergence speed of the new RT method does not deteriorate when the grid spatial resolution is increased. With this non-linear multigrid method non-LTE problems discretized on N grid points are solved in O(N) operations. The nested multigrid RT method presented here is, thus, particularly attractive in complicated multilevel transfer problems where small grid-sizes are required. The properties of the method are analyzed both analytically and with illustrative multilevel calculations for Ca II in 1D and 2D schematic model atmospheres.

  10. Evaluation of preparation methods for suspended nano-objects on substrates for dimensional measurements by atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Petra Fiala

    2017-08-01

    Full Text Available Dimensional measurements on nano-objects by atomic force microscopy (AFM require samples of safely fixed and well individualized particles with a suitable surface-specific particle number on flat and clean substrates. Several known and proven particle preparation methods, i.e., membrane filtration, drying, rinsing, dip coating as well as electrostatic and thermal precipitation, were performed by means of scanning electron microscopy to examine their suitability for preparing samples for dimensional AFM measurements. Different suspensions of nano-objects (with varying material, size and shape stabilized in aqueous solutions were prepared therefore on different flat substrates. The drop-drying method was found to be the most suitable one for the analysed suspensions, because it does not require expensive dedicated equipment and led to a uniform local distribution of individualized nano-objects. Traceable AFM measurements based on Si and SiO2 coated substrates confirmed the suitability of this technique.

  11. Evaluation of preparation methods for suspended nano-objects on substrates for dimensional measurements by atomic force microscopy.

    Science.gov (United States)

    Fiala, Petra; Göhler, Daniel; Wessely, Benno; Stintz, Michael; Lazzerini, Giovanni Mattia; Yacoot, Andrew

    2017-01-01

    Dimensional measurements on nano-objects by atomic force microscopy (AFM) require samples of safely fixed and well individualized particles with a suitable surface-specific particle number on flat and clean substrates. Several known and proven particle preparation methods, i.e., membrane filtration, drying, rinsing, dip coating as well as electrostatic and thermal precipitation, were performed by means of scanning electron microscopy to examine their suitability for preparing samples for dimensional AFM measurements. Different suspensions of nano-objects (with varying material, size and shape) stabilized in aqueous solutions were prepared therefore on different flat substrates. The drop-drying method was found to be the most suitable one for the analysed suspensions, because it does not require expensive dedicated equipment and led to a uniform local distribution of individualized nano-objects. Traceable AFM measurements based on Si and SiO 2 coated substrates confirmed the suitability of this technique.

  12. Measuring the sizes of nanospheres on a rough surface by using atomic force microscopy and a curvature-reconstruction method

    International Nuclear Information System (INIS)

    Oikawa, Koudai; Kim, Hyonchol; Watanabe, Naoya; Shigeno, Masatsugu; Shirakawabe, Yoshiharu; Yasuda, Kenji

    2007-01-01

    One of the advantages of atomic force microscopy (AFM) is that it can accurately measure the heights of targets on flat substrates. It is difficult, however, to determine the shape of nanoparticles on rough surfaces. We therefore propose a curvature-reconstruction method that estimates the sizes of particles by fitting sphere curvatures acquired from raw AFM data. We evaluated this fitting estimation using 15-, 30-, and 50-nm gold nanoparticles on mica and confirmed that particle sizes could be estimated within 5% from 20% of their curvature measured using a carbon nanotube (CNT) tip. We also estimated the sizes of nanoparticles on the rough surface of dried cells and found we also can estimate the size of those particles within 5%, which is difficult when we only used the height information. The results indicate the size of nanoparticles even on rough surfaces can be measured by using our method and a CNT tip

  13. Numerical methods for atomic quantum gases with applications to Bose-Einstein condensates and to ultracold fermions

    International Nuclear Information System (INIS)

    Minguzzi, A.; Succi, S.; Toschi, F.; Tosi, M.P.; Vignolo, P.

    2004-01-01

    The achievement of Bose-Einstein condensation in ultra-cold vapours of alkali atoms has given enormous impulse to the study of dilute atomic gases in condensed quantum states inside magnetic traps and optical lattices. High-purity and easy optical access make them ideal candidates to investigate fundamental issues on interacting quantum systems. This review presents some theoretical issues which have been addressed in this area and the numerical techniques which have been developed and used to describe them, from mean-field models to classical and quantum simulations for equilibrium and dynamical properties. After an introductory overview on dilute quantum gases, both in the homogeneus state and under harmonic or periodic confinement, the article is organized in three main sections. The first concerns Bose-condensed gases at zero temperature, with main regard to the properties of the ground state in different confinements and to collective excitations and transport in the condensate. Bose-Einstein-condensed gases at finite temperature are addressed in the next section, the main emphasis being on equilibrium properties and phase transitions and on dynamical and transport properties associated with the presence of the thermal cloud. Finally, the last section is focused on theoretical and computational issues that have emerged from the efforts to drive gases of fermionic atoms and boson-fermion mixtures deep into the quantum degeneracy regime, with the aim of realizing novel superfluids from fermion pairing. The attention given in this article to methods beyond standard mean-field approaches should make it a useful reference point for future advances in these areas

  14. Lateral force calibration in atomic force microscopy: A new lateral force calibration method and general guidelines for optimization

    International Nuclear Information System (INIS)

    Cannara, Rachel J.; Eglin, Michael; Carpick, Robert W.

    2006-01-01

    Proper force calibration is a critical step in atomic and lateral force microscopies (AFM/LFM). The recently published torsional Sader method [C. P. Green et al., Rev. Sci. Instrum. 75, 1988 (2004)] facilitates the calculation of torsional spring constants of rectangular AFM cantilevers by eliminating the need to obtain information or make assumptions regarding the cantilever's material properties and thickness, both of which are difficult to measure. Complete force calibration of the lateral signal in LFM requires measurement of the lateral signal deflection sensitivity as well. In this article, we introduce a complete lateral force calibration procedure that employs the torsional Sader method and does not require making contact between the tip and any sample. In this method, a colloidal sphere is attached to a 'test' cantilever of the same width, but different length and material as the 'target' cantilever of interest. The lateral signal sensitivity is calibrated by loading the colloidal sphere laterally against a vertical sidewall. The signal sensitivity for the target cantilever is then corrected for the tip length, total signal strength, and in-plane bending of the cantilevers. We discuss the advantages and disadvantages of this approach in comparison with the other established lateral force calibration techniques, and make a direct comparison with the 'wedge' calibration method. The methods agree to within 5%. The propagation of errors is explicitly considered for both methods and the sources of disagreement discussed. Finally, we show that the lateral signal sensitivity is substantially reduced when the laser spot is not centered on the detector

  15. Atom dynamics in laser fields

    International Nuclear Information System (INIS)

    Jang, Su; Mi, No Gin

    2004-12-01

    This book introduces coherent dynamics of internal state, spread of atoms wave speed, semiclassical atoms density matrix such as dynamics equation in both still and moving atoms, excitation of atoms in movement by light, dipole radiating power, quantum statistical mechanics by atoms in movement, semiclassical atoms in movement, atoms in movement in the uniform magnetic field including effects of uniform magnetic field, atom cooling using laser such as Doppler cooling, atom traps using laser and mirrors, radiant heat which particles receive, and near field interactions among atoms in laser light.

  16. Small atoms in superstrong magnetic fields

    International Nuclear Information System (INIS)

    Jones, M.D.; Ortiz, G.

    1996-01-01

    The authors have investigated the ground and excited state properties of two electron atoms using their Fixed-Phase method, including an analysis of exchange and correlation. They present results of their calculations with a trial phase which corresponds to the atomic Hartree-Fock one

  17. Monitoring total boron in blood for BNCT by a novel atomic emission method

    International Nuclear Information System (INIS)

    Laakso, J.; Kulvik, M.; Ruokonen, I.; Vaehaetalo, J.; Faerkkilae, M.; Kallio, M.; Zilliacus, R.

    2000-01-01

    In BNCT the duration and timing of the is adjusted by 10 B concentrations in whole blood. Time-frame for determinations is less than 20 minutes. Therefore fast and accurate boron determinations are a prerequisite for BNCT. We present a method based on ICP-AES instrument for whole blood and plasma boron determinations with protein precipitation with trichloroacetic acid as sample pre-treatment and beryllium as an internal standard. The method was compared to established but tedious ICP-mass spectrometric method with wet ashing as a sample pre-treatment. The ICP-AES method is in good agreement (correlation coefficient 0.99) the ICP-MS. Within-day and between-day imprecisions were less than 3,5% CV for whole blood samples. Samples taken during and after BPA-F infusion (290 mg/kg) revealed an uneven distribution between plasma and erythrocytes. The present method is feasible and one of the fastest currently available for BNCT. Our results indicate that BPA-F or its metabolites do not seem to be tightly bound to plasma proteins. It also seems that determination of boron in plasma sample may be preferable than measuring boron in whole blood. (author)

  18. Assessing the Applicability of Currently Available Methods for Attributing Foodborne Disease to Sources, Including Food and Food Commodities

    DEFF Research Database (Denmark)

    Pires, Sara Monteiro

    2013-01-01

    on the public health question being addressed, on the data requirements, on advantages and limitations of the method, and on the data availability of the country or region in question. Previous articles have described available methods for source attribution, but have focused only on foodborne microbiological...

  19. Determination of U and Impurities Elements in The Uranium Tetra Fluoride by Potentiometric and Atomic Absorption Spectrophotometric Methods

    International Nuclear Information System (INIS)

    Putro Kasino, P

    1998-01-01

    The determination of u and impurities contents in the Uranium tetra fluoride (UF 4 )has been carried out by potentiometric titration using modified 'Davies-Gray' and atomic absorption spectrophotometric methods. Dissolution process of the powder sample using saturated Al 2 (SO 4 ) 3 solution introduced to determine UF 4 compound content in the UF 4 sample. The uranium Content in the obtained filtrate is analyzed by potentiometric. The impurities content is determined by ato-Mic absorption spectrophotometric using ammonium oxalate powder in introducing of the sample preparation. The experiment covered the observation on influence of stirring time of UF 4 sample dissolution in respect to separate UF 4 from its impurities in determination of uranium content. Also the effects of Ammonium Oxalate added and agitating time were observed deal with the sample preparation for the determination of Impurities content.The analysis result found that UF 4 content was 96.15 ± 0.04% the relative station 0.7%. However the best impurities determination was achieved by addition of ammonium oxalate powder and 15 Minutes of agitation time at temperature of 800 0 C

  20. Atomic phenomena in dense plasmas

    International Nuclear Information System (INIS)

    Weisheit, J.C.

    1981-03-01

    The following chapters are included: (1) the plasma environment, (2) perturbations of atomic structure, (3) perturbations of atomic collisions, (4) formation of spectral lines, and (5) dielectronic recombination

  1. Collective vector method for calculation of E1 moments in atomic transition arrays

    International Nuclear Information System (INIS)

    Bloom, S.D.; Goldberg, A.

    1985-10-01

    The CV (collective vector) method for calculating E1 moments for a transition array is described and applied in two cases, herein denoted Z26A and Z26B, pertaining to two different configurations of iron VI. The basic idea of the method is to create a CV from each of the parent (''initial state'') state-vectors of the transition array by application of the E1 operator. The moments of each of these CV's, referred to the parent energy, are then the rigorous moments for that parent, requiring no state decomposition of the manifold of daughter state-vectors. Since, in cases of practical interest, the daughter manifold can be orders of magnitude larger in size than the parent manifold, this makes possible the calculation of many moments higher than the second in situations hitherto unattainable via standard methods. The combination of the moments of all the parents, with proper statistical weighting, then yields the transition array moments from which the transition strength distribution can be derived by various procedures. We describe two of these procedures: (1) The well-known GC (Gram-Charlier) expansion in terms of Hermite polynomials, (2) The Lanczos algorithm or Stieltjes imaging method, also called herein the delta expansion. Application is made in the cases of Z26A (50 lines) and Z26B (5523 lines) and the relative merits and shortcomings of the two procedures are discussed. 10 refs., 15 figs., 2 tabs

  2. Standard test method for determining elements in waste Streams by inductively coupled plasma-atomic emission spectroscopy

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 This test method covers the determination of trace, minor, and major elements in waste streams by inductively coupled plasma-atomic emission spectroscopy (ICP-AES) following an acid digestion of the sample. Waste streams from manufacturing processes of nuclear and non-nuclear materials can be analyzed. This test method is applicable to the determination of total metals. Results from this test method can be used to characterize waste received by treatment facilities and to formulate appropriate treatment recipes. The results are also usable in process control within waste treatment facilities. 1.2 This test method is applicable only to waste streams that contain radioactivity levels that do not require special personnel or environmental protection. 1.3 A list of the elements determined in waste streams and the corresponding lower reporting limit is found in Table 1. 1.4 This test method has been used successfully for treatment of a large variety of waste solutions and industrial process liquids. The com...

  3. A valence-universal coupled-cluster single- and double-excitations method for atoms: Pt. 3

    International Nuclear Information System (INIS)

    Jankowski, K.; Malinowski, P.

    1994-01-01

    To better understand the problems met when solving the equations of VU-CC approaches in the presence of intruder states, we are concerned with the following aspects of the solvability problem for sets of non-linear equations: the existence and properties of multiple solutions and the attainability of these solutions by means of various numerical methods. Our study is concentrated on the equations obtained for Be within the framework of the recently formulated atomically oriented form of the valence-universal coupled-cluster theory accounting for one- and two-electron excitations (VU-CCSD/R) and based on the complete model space (2s 2 , 2p 2 ). Six pairs of multiple solutions representing four 1 S states are found and discussed. Three of these solutions provide amplitudes describing the 2p 2 1 S state for which the intruder state problem has been considered as extremely serious. Several known numerical methods have been applied to solve the same set of non-linear equations for the two-valence cluster amplitudes. It is shown that these methods perform quite differently in the presence of intruder states, which seems to indicate that the intruder state problem for VU-CC methods is partly caused by the commonly used methods of solving the non-linear equations. (author)

  4. Validation of an electrothermal atomization atomic absorption spectrometry method for quantification of total chromium and chromium(VI) in wild mushrooms and underlying soils.

    Science.gov (United States)

    Figueiredo, Estela; Soares, M Elisa; Baptista, Paula; Castro, Marisa; Bastos, M Lourdes

    2007-08-22

    An ETAAS method was validated to quantify total Cr and Cr(VI) in mushrooms and the underlying soils. The method includes a sample pretreatment for total Cr dissolution using a wet acid digestion procedure and a selective alkaline extraction for Cr(VI). The limits of detection were, expressed in microg/L, 0.15 and 0.17 for total Cr and Cr(VI), respectively. The linearity ranges under the optimized conditions were 0.15-25.0 and 0.17-20.0 microg/L for total Cr and Cr(VI), respectively. The limits of quantification were, expressed in microg/g of dry weight, 0.0163 and 0.0085 for total and hexavalent chromium, respectively. The precision of the instrumental method for total Cr and Cr(VI) was lower than 1.6%, and for the analytical method, it was lower than 10%. The accuracy of the method for Cr(VI) quantification was evaluated by the standard additions method, with the recoveries being higher than 90% for all of the added concentrations. For total Cr, certified reference materials (lichen CRM 482 and soil sample NCS ZC73001) were used. An interference study was also carried out in a mushroom simulated matrix, and it was verified that the deviations of the expected values were lower than 4.0% for both total Cr and Cr(VI). The validated method was applied to the evaluation of total Cr and Cr(VI) in 34 wild mushrooms and 34 respective underlying soil samples collected in two different regions of Portugal (Beira Interior and TrAs-os-Montes), with different locations regarded as noncontaminated or contaminated areas. The species were identified by a mycologist and subdivided into 10 genera and 15 species: Amanita (rubescens, muscaria, and ponderosa), Boletus (regius), Lactarius (deliciosus, vellereus, and piperatus), Suillus (granulatus and luteus), Tricholoma (acerbum), Agaricus (sylvicola), Volvariella (gloiocephala), Lecopaxillus (giganteus), Macrolepiota (procera), and Psilocybe (fascicularis). The mean values found for total Cr were 1.14 and 1.11 microg/g of dry weight

  5. Theoretical methods for the calculation of the multiphoton ionisation cross-section of atoms and molecules

    International Nuclear Information System (INIS)

    Moccia, R.

    1991-01-01

    Some of the available theoretical methods to compute the two-photon ionisation cross-section of many-electron systems are reviewed. In particular the problems concerning the computation of (i) reliable approximations for the transition matrix elements and the excitation energies; and (ii) accurate results pertaining to the electronic continuum by the use of L 2 basis functions are considered. (author). 29 refs., 6 figs., 1 tab

  6. Compositions of graphene materials with metal nanostructures and microstructures and methods of making and using including pressure sensors

    KAUST Repository

    Chen, Ye; Khashab, Niveen M.; Tao, Jing

    2017-01-01

    Composition comprising at least one graphene material and at least one metal. The metal can be in the form of nanoparticles as well as microflakes, including single crystal microflakes. The metal can be intercalated in the graphene sheets

  7. On-line system for investigation of atomic structure

    International Nuclear Information System (INIS)

    Amus'ya, M.Ya.; Chernysheva, L.V.

    1983-01-01

    A description of the on-line ATOM system is presented that enables to investigate the structure of atomic electron shells and their interactions with different scattering particles-electrons, positronse photons, mesons - with the use of computerized numerical solutions. The problem is stated along with mathematical description of atomic properties including theoretical and numerical models for each investigated physical process. The ATOM system structure is considered. The Hartree-Fock method is used to determine the wave functions of the ground and excited atomic states. The programs are written in the ALGOL langauge. Different atomic characteristics were possible to be calculated for the first time with an accuracy exceeding an experimental one

  8. Quantum dynamics through a wave packet method to study electron-hydrogen and atom-dihydrogen collisions; Dynamique quantique par une methode de paquets d'ondes. Etude des collisions electron-hydrogene et atome-dihydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Mouret, L

    2002-11-01

    The thesis concerns the development and implementation of numerical methods for solving the time-dependent Schroedinger equation. We first considered the case of electron-hydrogen scattering. The originality of our method is the use of a non-uniform radial grid defined by a Schwarz interpolation based on a Coulomb reference function. This grid allows many hydrogen bound states and associated matrix elements of various operators to be reproduced to machine accuracy. The wave function is propagated in time using a Split-Operator method. The efficiency of our method allows the wave function to be propagated out to large distances for all partial waves. We obtain excitation and ionization cross sections in excellent agreement with the best experimental and theoretical data. We subsequently adapted the method and the program package to study reactive atom-dihydrogen scattering. The wave packet is described using product Jacobi coordinates on a regular grid of radial coordinates combined with a basis of Legendre polynomials for the angular part (partial wave S). The wave function is analysed using a time-to-energy Fourier transform, which provides results over the energy range covered by the initial wave packet in one calculation. The method was first tested on the quasi-direct (F,H2) reaction and then applied to the indirect (C(1D),H2)reaction. The state-to-state reaction probabilities are in good agreement with those obtained by a time-independent approach. In particular, the strongly resonant structure of the (C(1D),H2) reaction probabilities is well reproduced. (author)

  9. Quantum dynamics through a wave packet method to study electron-hydrogen and atom-dihydrogen collisions; Dynamique quantique par une methode de paquets d'ondes. Etude des collisions electron-hydrogene et atome-dihydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Mouret, L

    2002-11-01

    The thesis concerns the development and implementation of numerical methods for solving the time-dependent Schroedinger equation. We first considered the case of electron-hydrogen scattering. The originality of our method is the use of a non-uniform radial grid defined by a Schwarz interpolation based on a Coulomb reference function. This grid allows many hydrogen bound states and associated matrix elements of various operators to be reproduced to machine accuracy. The wave function is propagated in time using a Split-Operator method. The efficiency of our method allows the wave function to be propagated out to large distances for all partial waves. We obtain excitation and ionization cross sections in excellent agreement with the best experimental and theoretical data. We subsequently adapted the method and the program package to study reactive atom-dihydrogen scattering. The wave packet is described using product Jacobi coordinates on a regular grid of radial coordinates combined with a basis of Legendre polynomials for the angular part (partial wave S). The wave function is analysed using a time-to-energy Fourier transform, which provides results over the energy range covered by the initial wave packet in one calculation. The method was first tested on the quasi-direct (F,H2) reaction and then applied to the indirect (C(1D),H2)reaction. The state-to-state reaction probabilities are in good agreement with those obtained by a time-independent approach. In particular, the strongly resonant structure of the (C(1D),H2) reaction probabilities is well reproduced. (author)

  10. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  11. Evaluation, including effects of storage and repeated freezing and thawing, of a method for measurement of urinary creatinine

    DEFF Research Database (Denmark)

    Garde, A H; Hansen, Åse Marie; Kristiansen, J

    2003-01-01

    The aims of this study were to elucidate to what extent storage and repeated freezing and thawing influenced the concentration of creatinine in urine samples and to evaluate the method for determination of creatinine in urine. The creatinine method was based on the well-known Jaffe's reaction...... and measured on a COBAS Mira autoanalyser from Roche. The main findings were that samples for analysis of creatinine should be kept at a temperature of -20 degrees C or lower and frozen and thawed only once. The limit of detection, determined as 3 x SD of 20 determinations of a sample at a low concentration (6...

  12. Standard test method for graphite furnace atomic absorption spectrometric determination of lead and cadmium extracted from ceramic foodware

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2000-01-01

    1.1 This test method covers procedures for using graphite furnace atomic absorption spectroscopy (GFAAS) to quantitatively determine lead and cadmium extracted by acetic acid at room temperature from the food-contact surface of foodware. The method is applicable to food-contact surfaces composed of silicate-based materials (earthenware, glazed ceramicware, decorated ceramicware, decorated glass, and lead crystal glass) and is capable of determining lead concentrations greater than 0.005 to 0.020 g/mL and cadmium concentrations greater than 0.0005 to 0.002 g/mL, depending on instrument design. 1.2 This test method also describes quality control procedures to check for contamination and matrix interference during GFAAS analyses and a specific sequence of analytical measurements that demonstrates proper instrument operation during the time period in which sample solutions are analyzed. 1.3 Cleaning and other contamination control procedures are described in this test method. Users may modify contamination cont...

  13. Effective inclusion of polarization effects in calculations of the oscillator strengths and transition energies in atoms and molecules using the equation-of-motion method

    International Nuclear Information System (INIS)

    Glushkov, A.V.; Kol'tsova, N.Yu.

    1994-01-01

    Equations of motion were solved by a modified method in a quasi-particle representation of the density functional taking into account the most important polarization effects, including the so-called 2p-2h two-particle-two-hole interactions. Based on these calculations, spectroscopic data on energies and oscillator strengths of the helium atom (the test computation), carbon monoxide, nitrogen molecule, and ethylene are presented that refine some previously reported experimental and theoretical results. It is shown that in some cases the inclusion of polarization corrections introduced by 2p-2h effects is of basic importance because it provides up to ∼30% contribution to the energies and oscillator strengths. 23 refs., 5 tabs

  14. An improved method for the determination of trace levels of arsenic and antimony in geological materials by automated hydride generation-atomic absorption spectroscopy

    Science.gov (United States)

    Crock, J.G.; Lichte, F.E.

    1982-01-01

    An improved, automated method for the determination of arsenic and antimony in geological materials is described. After digestion of the material in sulfuric, nitric, hydrofluoric and perchloric acids, a hydrochloric acid solution of the sample is automatically mixed with reducing agents, acidified with additional hydrochloric acid, and treated with a sodium tetrahydroborate solution to form arsine and stibine. The hydrides are decomposed in a heated quartz tube in the optical path of an atomic absorption spectrometer. The absorbance peak height for arsenic or antimony is measured. Interferences that exist are minimized to the point where most geological materials including coals, soils, coal ashes, rocks and sediments can be analyzed directly without use of standard additions. The relative standard deviation of the digestion and the instrumental procedure is less than 2% at the 50 ??g l-1 As or Sb level. The reagent-blank detection limit is 0.2 ??g l-1 As or Sb. ?? 1982.

  15. 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.

  16. Multistage method and apparatus for separating substances of different atomic weights using a plasma centrifuge

    International Nuclear Information System (INIS)

    Hirshfield, J.L.; Krishnan, M.

    1986-01-01

    This invention provides a method and apparatus for separating isotopes using a plasma centrifuge; in particular, it provides a multistage method and apparatus wherein a laser-initiated vacuum arc is used to fully ionize and form a plasma of the substances to be separated. The substances to be separated are positioned in an evacuated vessel which has a longitudinal axis. A magnetic field is generated in the vessel parallel to the axis of the vessel, and a target comprised of the substances to be separated is positioned at one end of the vessel. Pulsed laser energy is focused on the substances, thereby completely ionizing at least a portion of the substances and forming a plasma. Immediately following the arrival of the laser energy, a current is passed through the substances to be separated, which causes further complete ionization. The plasma is rotated and moved from the target to the collector by the application of a magnetic field. A plurality of skimmers is positioned in the vessel between the target and the collector such that a portion of the rotating plasma strikes the skimmer and is collected thereon. The remainder of the plasma continues moving towards the collector. The material which finally strikes the collector is only a percentage of the starting material, but it is highly enriched or concentrated

  17. Theory of linear physical systems theory of physical systems from the viewpoint of classical dynamics, including Fourier methods

    CERN Document Server

    Guillemin, Ernst A

    2013-01-01

    An eminent electrical engineer and authority on linear system theory presents this advanced treatise, which approaches the subject from the viewpoint of classical dynamics and covers Fourier methods. This volume will assist upper-level undergraduates and graduate students in moving from introductory courses toward an understanding of advanced network synthesis. 1963 edition.

  18. Sighting optics including an optical element having a first focal length and a second focal length and methods for sighting

    Science.gov (United States)

    Crandall, David Lynn

    2011-08-16

    Sighting optics include a front sight and a rear sight positioned in a spaced-apart relation. The rear sight includes an optical element having a first focal length and a second focal length. The first focal length is selected so that it is about equal to a distance separating the optical element and the front sight and the second focal length is selected so that it is about equal to a target distance. The optical element thus brings into simultaneous focus for a user images of the front sight and the target.

  19. Compositions of graphene materials with metal nanostructures and microstructures and methods of making and using including pressure sensors

    KAUST Repository

    Chen, Ye

    2017-01-26

    Composition comprising at least one graphene material and at least one metal. The metal can be in the form of nanoparticles as well as microflakes, including single crystal microflakes. The metal can be intercalated in the graphene sheets. The composition has high conductivity and flexibility. The composition can be made by a one-pot synthesis in which a graphene material precursor is converted to the graphene material, and the metal precursor is converted to the metal. A reducing solvent or dispersant such as NMP can be used. Devices made from the composition include a pressure sensor which has high sensitivity. Two two- dimension materials can be combined to form a hybrid material.

  20. Buffer choice and effects of sample composition examined by experiment planning methods for determination of molybdenum by atomic absorption with a flame atomizer

    International Nuclear Information System (INIS)

    Zav'yalkov, P.I.; Danishehvskii, A.L.; Rakita, R.A.; Yakshinskii, A.I.

    1986-01-01

    The authors use orthogonal experiment planning to define the optimum form of buffer and to establish the effects of sample composition since there are high levels of cation and anion interference in the atomic-absorption determination of molybdenum. A spectroscopic buffer has been identified (HCLO 4 + NH 4 Cl mixture), which eliminates the interference from the elements tested and improves the analytical characteristics in determining molybdenum. A model has been formulated enabling one to estimate the buffer performance and the effects of the components on the determination of molybdenum. The model enables one to forecast the expected order of the effect without performing additional experiments

  1. Difference in target definition using three different methods to include respiratory motion in radiotherapy of lung cancer

    DEFF Research Database (Denmark)

    Sloth Møller, Ditte; Knap, Marianne Marquard; Nyeng, Tine Bisballe

    2017-01-01

    : PTVσ yields the smallest volumes but does not ensure coverage of tumor during the full respiratory motion due to tumor deformation. Incorporating the respiratory motion in the delineation (PTVdel) takes into account the entire respiratory cycle including deformation, but at the cost, however, of larger...

  2. Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods

    International Nuclear Information System (INIS)

    Bajdich, Michal; Kolorenc, Jindrich; Mitas, Lubos; Reynolds, P.J.

    2010-01-01

    We discuss the importance of the fermion nodes for the quantum Monte Carlo (QMC) methods and find two cases of the exact nodes. We describe the structure of the generalized pairing wave functions in Pfaffian antisymmetric form and demonstrate their equivalency with certain class of configuration interaction wave functions. We present the QMC calculations of a model fermion system at unitary limit. We find the system to have the energy of E = 0.425Efree and the condensate fraction of = 0.48. Further we also perform the QMC calculations of the potential energy surface and the electric dipole moment along that surface of the LiSr molecule. We estimate the vibrationally averaged dipole moment to be D =0 = 0.4(2).

  3. Methods and devices for small specimen testing at the Japan Atomic Energy Research Institute

    International Nuclear Information System (INIS)

    Jitsukawa, Shiro; Kizaki, Minoru; Umino, Akira; Shiba, Kiyoyuki; Hishinuma, Akimichi

    1993-01-01

    Devices for a punch test on annular notched specimens, small punch (SP) tests, and miniaturized tension tests in hot cells were developed. A micro-manipulator to handle small specimens and an electro-discharge machine (EDM) to extract miniaturized tension specimens and annular notched specimens from transmission electron microscopy (TEM) disks were also fabricated. These devices were designed and made for remote operation in hot cells. Preliminary tests to evaluate the applicability of test methods were carried out. Correlation between SP test results and tensile properties was not strong. Miniaturized tensile results were reasonably similar to the results with larger specimens. The ductile-brittle transition temperature (DBTT) by the punch test on annular notched specimens was higher than that obtained from the SP test. However, materials dependence of the DBTT was different from that measured by standard Charpy V-notch (CVN) tests. This may be due to a specimen size effect

  4. A method for atomic-level noncontact thermometry with electron energy distribution

    Science.gov (United States)

    Kinoshita, Ikuo; Tsukada, Chiharu; Ouchi, Kohei; Kobayashi, Eiichi; Ishii, Juntaro

    2017-04-01

    We devised a new method of determining the temperatures of materials with their electron-energy distributions. The Fermi-Dirac distribution convoluted with a linear combination of Gaussian and Lorentzian distributions was fitted to the photoelectron spectrum measured for the Au(110) single-crystal surface at liquid N2-cooled temperature. The fitting successfully determined the surface-local thermodynamic temperature and the energy resolution simultaneously from the photoelectron spectrum, without any preliminary results of other measurements. The determined thermodynamic temperature was 99 ± 2.1 K, which was in good agreement with the reference temperature of 98.5 ± 0.5 K measured using a silicon diode sensor attached to the sample holder.

  5. Standard Test Method for Hydrophobic Surface Films by the Atomizer Test

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    1965-01-01

    1.1 This test method covers the detection of the presence of hydrophobic (nonwetting) films on surfaces and the presence of hydrophobic organic materials in processing ambients. When properly conducted, the test will enable detection of fractional molecular layers of hydrophobic organic contaminants. On very rough or porous surfaces the sensitivity of the test may be significantly decreased. 1.2 The values stated in inch-pound units are to be regarded as the standard. The values given in parentheses are for information only. 1.3 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

  6. Mineral elements in dental composites by atomic and nuclear analytical methods. I. Fast analysis by XRY

    International Nuclear Information System (INIS)

    Preoteasa, E.A.; Constantinescu, B.; Preoteasa, Elena

    2000-01-01

    Composite materials replaced silver amalgam in many applications for restorative dentistry. Among biomaterials their production develops at a high rate, due especially to the progress of materials forming their mineral filling. However they bring at the interface with enamel and dentine elements foreign to the organism, of whom not all are specified by manufacturers; also, some of these elements' biological action has not been studied. Due to its ability to analyze the elemental composition at the biomaterial's surface, as well as the concentration changes that may occur in the mouth or in model systems, X-ray fluorescence (XRF) is a method suited to approach such problems. Here we examined the potential of XRF for fast analysis of some dental composite materials. Flat disk-shaped samples have been prepared by polymerization and the measurements have been performed with a spectrometric chain containing a 241 Am source, a Si(Li) detector and a multichannel analyzer. The radioisotope-excited XRF detected the following Z > 20 elements in the studied composite materials: Ba in Charisma (Kulzer) and Pekafill (Bayer); Zr, Ba, Yb [and traces of In] in Tetric Ceram (Vivadent); Zr, Hf in Valux Plus and Sr, Ba and traces of Cu in F2000 compomer (both from 3M Dental). Among older materials, Evicrol (Spofa) and Alphaplast (DGM) showed Ca and Fe, while Concise (3M Dental) contained only undetectable (Z < 20) elements. XRF proved valuable especially for analysis of major and minor inorganic elements in the dental composite materials. The method could be used also in fast expertise of these biomaterials (e.g. in customs and commercial applications). (authors)

  7. Shining a light on LAMP assays--a comparison of LAMP visualization methods including the novel use of berberine.

    Science.gov (United States)

    Fischbach, Jens; Xander, Nina Carolin; Frohme, Marcus; Glökler, Jörn Felix

    2015-04-01

    The need for simple and effective assays for detecting nucleic acids by isothermal amplification reactions has led to a great variety of end point and real-time monitoring methods. Here we tested direct and indirect methods to visualize the amplification of potato spindle tuber viroid (PSTVd) by loop-mediated isothermal amplification (LAMP) and compared features important for one-pot in-field applications. We compared the performance of magnesium pyrophosphate, hydroxynaphthol blue (HNB), calcein, SYBR Green I, EvaGreen, and berberine. All assays could be used to distinguish between positive and negative samples in visible or UV light. Precipitation of magnesium-pyrophosphate resulted in a turbid reaction solution. The use of HNB resulted in a color change from violet to blue, whereas calcein induced a change from orange to yellow-green. We also investigated berberine as a nucleic acid-specific dye that emits a fluorescence signal under UV light after a positive LAMP reaction. It has a comparable sensitivity to SYBR Green I and EvaGreen. Based on our results, an optimal detection method can be chosen easily for isothermal real-time or end point screening applications.

  8. Measure Guideline: Summary of Interior Ducts in New Construction, Including an Efficient, Affordable Method to Install Fur-Down Interior Ducts

    Energy Technology Data Exchange (ETDEWEB)

    Beal, D. [BA-PIRC, Cocoa, FL (United States); McIlvaine, J. [BA-PIRC, Cocoa, FL (United States); Fonorow, K. [BA-PIRC, Cocoa, FL (United States); Martin, E. [BA-PIRC, Cocoa, FL (United States)

    2011-11-01

    This document illustrates guidelines for the efficient installation of interior duct systems in new housing, including the fur-up chase method, the fur-down chase method, and interior ducts positioned in sealed attics or sealed crawl spaces.

  9. An atomic-scale and high efficiency finishing method of zirconia ceramics by using magnetorheological finishing

    Science.gov (United States)

    Luo, Hu; Guo, Meijian; Yin, Shaohui; Chen, Fengjun; Huang, Shuai; Lu, Ange; Guo, Yuanfan

    2018-06-01

    Zirconia ceramics is a valuable crucial material for fabricating functional components applied in aerospace, biology, precision machinery, military industry and other fields. However, the properties of its high brittleness and high hardness could seriously reduce its finishing efficiency and surface quality by conventional processing technology. In this work, we present a high efficiency and high-quality finishing process by using magnetorheological finishing (MRF), which employs the permanent magnetic yoke with straight air gap as excitation unit. The sub-nanoscale surface roughness and damage free surface can be obtained after magnetorheological finishing. The XRD results and SEM morphologies confirmed that the mechanical shear removal with ductile modes are the dominant material removal mechanism for the magnetorheological finishing of zirconia ceramic. With the developed experimental apparatus, the effects of workpiece speed, trough speed and work gap on material removal rate and surface roughness were systematically investigated. Zirconia ceramics finished to ultra-smooth surface with surface roughness less than Ra 1 nm was repeatedly achieved during the parametric experiments. Additionally, the highest material removal rate exceeded 1 mg/min when using diamond as an abrasive particle. Magnetorheological finishing promises to be an adaptable and efficient method for zirconia ceramics finishing.

  10. A Quadrature Method of Moments for Polydisperse Flow in Bubble Columns Including Poly-Celerity, Breakup and Coalescence

    Directory of Open Access Journals (Sweden)

    Thomas Acher

    2014-12-01

    Full Text Available A simulation model for 3D polydisperse bubble column flows in an Eulerian/Eulerian framework is presented. A computationally efficient and numerically stable algorithm is created by making use of quadrature method of moments (QMOM functionalities, in conjunction with appropriate breakup and coalescence models. To account for size dependent bubble motion, the constituent moments of the bubble size distribution function are transported with individual velocities. Validation of the simulation results against experimental and numerical data of Hansen [1] show the capability of the present model to accurately predict complex gas-liquid flows.

  11. Mineral elements in dental composites by atomic and nuclear analytical methods. II. Improved analysis by PIXE

    International Nuclear Information System (INIS)

    Preoteasa, E.A.; Ciortea, C.; Fluerasu, D.; Enescu, S.E.; Preoteasa, Elena

    2000-01-01

    In the corrosive environment of the mouth, a diversity of interactions take place at the solid-solid and solid-liquid interfaces of a tooth's filling. Moreover, the mineral elements of the restorative material may induce a complex response of the organism. The approach of these problems requires sensitive surface elemental analysis of the composite and of the dental enamel and dentine. Particle-induced X-ray emission (PIXE) is such a method and has been applied in investigations of hard dental tissues; however, it was not used so far in the study of dental composites. We continue our study by evaluating the potential of PIXE for analysis of these materials. Three types of composites with two color shades each have been studied. The measurements were performed with 3 MeV protons, using a hyperpure Ge detector in a spectroscopic chain connected to a computer. The spectra were processed with the dedicated program Leone. PIXE without additional Al absorbent foil allowed the detection of Z > 14 elements in composites. In two glass- and ceramics-based materials we found: Ca, Zr, Ba, Yb and traces of Sr and In in Tetric Ceram (Vivadent); and Ca, Zr, Ba, Hf, possibly Mn, and traces of Ni, Ho, Ti, Fe, Cr in Valux Plus (3M Dental), after elimination of the escape peaks. In quartz-based Evicrol (Spofa), Si, Ca, Ti, Fe and traces of K, Cr, Ni, Cu, Zn were seen. Materials with different color shades showed variations of Ti, Cr, Fe, Ni and Cu in Evicrol, as contrasted to Tetric Ceram and Valux Plus whose spectra were color-invariant. By its sensitivity and low background, PIXE enables the detection of many trace elements in dental composites; it could serve also in new materials' development and forensic expertise. (authors)

  12. Local atomic structure of Zr-Cu and Zr-Cu-Al amorphous alloys investigated by EXAFS method

    International Nuclear Information System (INIS)

    Antonowicz, J.; Pietnoczka, A.; Zalewski, W.; Bacewicz, R.; Stoica, M.; Georgarakis, K.; Yavari, A.R.

    2011-01-01

    Research highlights: → Coordination number, interatomic distances and mean square atomic displacement in Zr-Cu and Zr-Cu-Al glasses. → Icosahedral symmetry in local atomic structure. → Deviation from random mixing behavior resulting from Al addition. - Abstract: We report on extended X-ray absorption fine structure (EXAFS) study of rapidly quenched Zr-Cu and Zr-Cu-Al glassy alloys. The local atomic order around Zr and Cu atoms was investigated. From the EXAFS data fitting the values of coordination number, interatomic distances and mean square atomic displacement were obtained for wide range of compositions. It was found that icosahedral symmetry rather than that of corresponding crystalline analogs dominates in the local atomic structure of Zr-Cu and Zr-Cu-Al amorphous alloys. Judging from bonding preferences we conclude that addition of Al as an alloying element results in considerable deviation from random mixing behavior observed in binary Zr-Cu alloys.

  13. Determination of calcium, magnesium, sodium, and potassium in foodstuffs by using a microsampling flame atomic absorption spectrometric method after closed-vessel microwave digestion: method validation.

    Science.gov (United States)

    Chekri, Rachida; Noël, Laurent; Vastel, Christelle; Millour, Sandrine; Kadar, Ali; Guérin, Thierry

    2010-01-01

    This paper describes a validation process in compliance with the NFIEN ISO/IEC 17025 standard for the determination of the macrominerals calcium, magnesium, sodium, and potassium in foodstuffs by microsampling with flame atomic absorption spectrometry after closed-vessel microwave digestion. The French Standards Commission (Agence Francaise de Normalisation) standards NF V03-110, NF EN V03-115, and XP T-90-210 were used to evaluate this method. The method was validated in the context of an analysis of the 1322 food samples of the second French Total Diet Study (TDS). Several performance criteria (linearity, LOQ, specificity, trueness, precision under repeatability conditions, and intermediate precision reproducibility) were evaluated. Furthermore, the method was monitored by several internal quality controls. The LOQ values obtained (25, 5, 8.3, and 8.3 mg/kg for Ca, Mg, Na, and K, respectively) were in compliance with the needs of the TDS. The method provided accurate results as demonstrated by a repeatability CV (CVr) of < 7% and a reproducibility CV (CVR) of < 12% for all the elements. Therefore, the results indicated that this method could be used in the laboratory for the routine determination of these four elements in foodstuffs with acceptable analytical performance.

  14. Principles of cobalt-60 teletherapy including an introduction to the compendium. Guidelines for the documentation of radiation treatment methods

    International Nuclear Information System (INIS)

    Cohen, M.

    1984-01-01

    A great deal of thought has been given in recent years to the documentation of individual patients and their diseases, especially since the computerization of registry sytems facilitates the storage and retrieval of large amounts of data, but the documentation of radiation treatment methods has received surprisingly little attention. The guidelines which follow are intended for use both internally (within radiotherapy centres) and externally when a treatment method is reported in the literature or transferred from one centre to another. The amount of detail reported externally will, of course, depend on the circumstances: for example, a published paper will usually mention only the most important of the radiation and physical parameters, but it is important for the department of origin to list all parameters in a separate document, available on request. These guidelines apply specifically to the documentation of treatment by external radiation beams, although many of the suggestions would also apply to treatment by small sealed sources (brachytherapy) and by unsealed radionuclides. Treatment techniques which involve a combination of external and internal sources (e.g. Ca. cervix uteri treatd by intracavitary sources plus external beam therapy) require particularly careful documentation to indicate the relationship bwtween dose distribution (in both space and time) achieved by the two modalities

  15. Method to Determine Appropriate Source Models of Large Earthquakes Including Tsunami Earthquakes for Tsunami Early Warning in Central America

    Science.gov (United States)

    Tanioka, Yuichiro; Miranda, Greyving Jose Arguello; Gusman, Aditya Riadi; Fujii, Yushiro

    2017-08-01

    Large earthquakes, such as the Mw 7.7 1992 Nicaragua earthquake, have occurred off the Pacific coasts of El Salvador and Nicaragua in Central America and have generated distractive tsunamis along these coasts. It is necessary to determine appropriate fault models before large tsunamis hit the coast. In this study, first, fault parameters were estimated from the W-phase inversion, and then an appropriate fault model was determined from the fault parameters and scaling relationships with a depth dependent rigidity. The method was tested for four large earthquakes, the 1992 Nicaragua tsunami earthquake (Mw7.7), the 2001 El Salvador earthquake (Mw7.7), the 2004 El Astillero earthquake (Mw7.0), and the 2012 El Salvador-Nicaragua earthquake (Mw7.3), which occurred off El Salvador and Nicaragua in Central America. The tsunami numerical simulations were carried out from the determined fault models. We found that the observed tsunami heights, run-up heights, and inundation areas were reasonably well explained by the computed ones. Therefore, our method for tsunami early warning purpose should work to estimate a fault model which reproduces tsunami heights near the coast of El Salvador and Nicaragua due to large earthquakes in the subduction zone.

  16. Innovative Methods for Estimating Densities and Detection Probabilities of Secretive Reptiles Including Invasive Constrictors and Rare Upland Snakes

    Science.gov (United States)

    2018-01-30

    home range  maintenance  or attraction to or avoidance of  landscape features, including  roads  (Morales et al. 2004, McClintock et al. 2012). For example...radiotelemetry and extensive road survey data are used to generate the first density estimates available for the species. The results show that southern...secretive snakes that combines behavioral observations of snake road crossing speed, systematic road survey data, and simulations of spatial

  17. Case studies in atomic collision physics

    CERN Document Server

    McDaniel, E W

    1974-01-01

    Case Studies in Atomic Physics III focuses on case studies on atomic and molecular physics, including atomic collisions, transport properties of electrons, ions, molecules, and photons, interaction potentials, spectroscopy, and surface phenomena. The selection first discusses detailed balancing in the time-dependent impact parameter method, as well as time-reversal in the impact parameter method and coupled state approximation. The text also examines the mechanisms of electron production in ion. Topics include measurement of doubly differential cross sections and electron spectra, direct Coul

  18. Investigations of oxide particles in unirradiated ODS-Eurofer by TEM and 3D atom probe methods

    International Nuclear Information System (INIS)

    Aleev, A.A.; Iskandarov, N.A.; Nikitin, A.A.; Rogizhkin, S.V.; Zaluzhny, A.G.; Klimenkov, M.; Lindau, R.; Moeslang, A.; Vladimirov, P.

    2009-01-01

    Oxide dispersion strengthened steels possess better high-temperature creep and radiation resistance than conventionally produced ferritic/martensitic steels. This behavior is mainly caused by the presence of highly dispersed and extremely stable oxide particles with sizes of few nanometers. One of the promising oxides used for dispersion strengthening was yttria (Y 2 O 3 ), which was introduced into EUROFER by mechanical alloying followed by the hot isostatic pressing at temperature around 1000-1200 dg. C and pressure ∼100 MPa. It was found that mechanical properties were strongly depended on size and spatial distribution of the precipitates. Therefore considerable efforts are focused on the investigation of the chemical composition and orientation of precipitates with respect to the steel matrix. Recent studies of Eurofer ODS steel (9%-CrWVTa) by SANS revealed the presence of high number density structural features with a size of approximately one nanometer. At the same time, previous studies by TEM identified only high number of small (6-40 nm) Y 2 O 3 particles. In this work we tried to get a deeper inside into the nanostructure of this material by means of tomographic atom probe and to correlate the results with the picture obtained by TEM. The present investigations revealed fine (∼2 nm) enrichments containing not only yttrium and oxygen but also vanadium and nitrogen. Concentration of vanadium was found to be approximately at the same level as yttrium. Some of the enrichments contained only three or even two elements mentioned above. Estimated number density of enrichments is about (1/5) x 10 23 m -3 . We suppose that these enriched zones might be precursors of the larger precipitates observed by TEM. The thesis seems to be supported by the similarities of the chemical composition and spatial distribution of elements inside enriched zones and nano precipitates studied by atomic probe and analytical TEM methods. (author)

  19. Analysis of the DS86 atomic bomb radiation dosimetry methods using data on severe epilation

    International Nuclear Information System (INIS)

    Stram, D.O.; Mizuno, S.

    1989-01-01

    This report presents a reanalysis of the Hiroshima and Nagasaki data on severe epilation as an acute radiation effect using both the new DS86 and the old T65D dosimetries. The focus of the report is on several aspects of the data which have previously been examined by Jablon et al. The report examines the uniformity of epilation response across shielding category, across sex and age, and in terms of interactions between city, sex, age, and shielding category; it also investigates the apparent relative biological effectiveness (RBE) of neutrons in the DS86 dose compared with the T65D dose, using both within- and between-city information. In addition the report discusses evidence for nonlinearity in epilation response. The epilation response function exhibits nonlinearity in terms of both a marked increase in slope at about 0.75 Gy, and then, beginning at about 2.5 Gy, a leveling off and eventual decrease in response. The principal conclusions of the report are as follows. The use of the DS86 dosimetry rather than T65D increases the apparent RBE of neutrons compared with gamma dose from approximately 5 to 10. At these values of RBE the slope of the dose response, in a middle range from 0.75-2.5 Gy, is about 165% greater using DS86 than T65D. With respect to the interactions of sex, city, and shielding method, the size and significance of virtually all nonuniformities in epilation response seem using T65D are also evident with DS86. Additionally it seems difficult to find any evidence that DS86 is an improved predictor of epilation response over T65D. Finally, the fact that the nonlinearity in dose response and apparent actual downturn in epilation occurrence rate at the high end of dose is more striking with DS86 than with T65D is found to be due primarily to the common practice of truncating all T65D doses to 600 rad

  20. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  1. Staphylococcus aureus strains associated with food poisoning outbreaks in France: comparison of different molecular typing methods, including MLVA

    Science.gov (United States)

    Roussel, Sophie; Felix, Benjamin; Vingadassalon, Noémie; Grout, Joël; Hennekinne, Jacques-Antoine; Guillier, Laurent; Brisabois, Anne; Auvray, Fréderic

    2015-01-01

    Staphylococcal food poisoning outbreaks (SFPOs) are frequently reported in France. However, most of them remain unconfirmed, highlighting a need for a better characterization of isolated strains. Here we analyzed the genetic diversity of 112 Staphylococcus aureus strains isolated from 76 distinct SFPOs that occurred in France over the last 30 years. We used a recently developed multiple-locus variable-number tandem-repeat analysis (MLVA) protocol and compared this method with pulsed field gel electrophoresis (PFGE), spa-typing and carriage of genes (se genes) coding for 11 staphylococcal enterotoxins (i.e., SEA, SEB, SEC, SED, SEE, SEG, SEH, SEI, SEJ, SEP, SER). The strains known to have an epidemiological association with one another had identical MLVA types, PFGE profiles, spa-types or se gene carriage. MLVA, PFGE and spa-typing divided 103 epidemiologically unrelated strains into 84, 80, and 50 types respectively demonstrating the high genetic diversity of S. aureus strains involved in SFPOs. Each MLVA type shared by more than one strain corresponded to a single spa-type except for one MLVA type represented by four strains that showed two different-but closely related-spa-types. The 87 enterotoxigenic strains were distributed across 68 distinct MLVA types that correlated all with se gene carriage except for four MLVA types. The most frequent se gene detected was sea, followed by seg and sei and the most frequently associated se genes were sea-seh and sea-sed-sej-ser. The discriminatory ability of MLVA was similar to that of PFGE and higher than that of spa-typing. This MLVA protocol was found to be compatible with high throughput analysis, and was also faster and less labor-intensive than PFGE. MLVA holds promise as a suitable method for investigating SFPOs and tracking the source of contamination in food processing facilities in real time. PMID:26441849

  2. Atomic-level computer simulation

    International Nuclear Information System (INIS)

    Adams, J.B.; Rockett, Angus; Kieffer, John; Xu Wei; Nomura, Miki; Kilian, K.A.; Richards, D.F.; Ramprasad, R.

    1994-01-01

    This paper provides a broad overview of the methods of atomic-level computer simulation. It discusses methods of modelling atomic bonding, and computer simulation methods such as energy minimization, molecular dynamics, Monte Carlo, and lattice Monte Carlo. ((orig.))

  3. Use of spectrophotometric readout method for free radical dosimetry in radiation processing including low energy electrons and bremsstrahlung

    International Nuclear Information System (INIS)

    Gupta, B.L.

    2000-01-01

    Our laboratory maintains standards for high doses in India. The glutamine powder dosimeter (spectrophotometric readout) is used for this purpose. Present studies show that 20 mg of unirradiated/irradiated glutamine dissolved in freshly prepared 10 ml of aerated aqueous acidic FX solution containing 2 x 10 -3 mol dm -3 ferrous ammonium sulphate and 10 -4 mol dm -3 xylenol orange in 0.033 mol dm -3 sulphuric acid is suitable for the dosimetry in the dose range of 0.1-100 kGy. Normally no corrections are required for the post-irradiation fading of the irradiated glutamine. The response of glutamine dosimeter is independent of irradiation temperature in the range of about 23-30 deg. C and at other temperatures, a correction is necessary. The dose intercomparison results for photon, electron and bremsstrahlung radiations show that glutamine can be used as a reference standard dosimeter. The use of flat polyethylene bags containing glutamine powder has proved very successful for electron dosimetry of wide energies. Several other amino acids like alanine, valine and threonine can also be used to cover wide range of doses using spectrophotometric readout method. (author)

  4. Analysis of alternative transportation methods for radioactive materials shipments including the use of special trains for spent fuel and wastes

    International Nuclear Information System (INIS)

    Smith, D.R.; Luna, R.E.; Taylor, J.M.

    1978-01-01

    Two studies were completed which evaluate the environmental impact of radioactive material transport. The first was a generic study which evaluated all radioactive materials and all transportation modes; the second addressed spent fuel and fuel-cycle wastes shipped by truck, rail and barge. A portion of each of those studies dealing with the change in impact resulting from alternative shipping methods is presented in this paper. Alternatives evaluated in each study were mode shifts, operational constraints, and, in generic case, changes in material properties and package capabilities. Data for the analyses were obtained from a shipper survey and from projections of shipments that would occur in an equilibrium fuel cycle supporting one hundred 1000-MW(e) reactors. Population exposures were deduced from point source radiation formulae using separation distances derived for scenarios appropriate to each shipping mode and to each exposed population group. Fourteen alternatives were investigated for the generic impact case. All showed relatively minor changes in the overall radiological impact. Since the radioactive material transport is estimated to be fewer than 3 latent cancer fatalities (LCF) for each shipment year (compared to some 300,000 yearly cancer fatalities or 5000 LCF's calculated for background radiation using the same radiological effects model), a 15% decrease caused by shifting from passenger air to cargo air is a relatively small effect. Eleven alternatives were considered for the fuel cycle/special train study, but only one produced a reduction in total special train baseline LCF's (.047) that was larger than 5%

  5. State Token Petri Net modeling method for formal verification of computerized procedure including operator's interruptions of procedure execution flow

    International Nuclear Information System (INIS)

    Kim, Yun Goo; Seong, Poong Hyun

    2012-01-01

    The Computerized Procedure System (CPS) is one of the primary operating support systems in the digital Main Control Room. The CPS displays procedure on the computer screen in the form of a flow chart, and displays plant operating information along with procedure instructions. It also supports operator decision making by providing a system decision. A procedure flow should be correct and reliable, as an error would lead to operator misjudgement and inadequate control. In this paper we present a modeling for the CPS that enables formal verification based on Petri nets. The proposed State Token Petri Nets (STPN) also support modeling of a procedure flow that has various interruptions by the operator, according to the plant condition. STPN modeling is compared with Coloured Petri net when they are applied to Emergency Operating Computerized Procedure. A converting program for Computerized Procedure (CP) to STPN has been also developed. The formal verification and validation methods of CP with STPN increase the safety of a nuclear power plant and provide digital quality assurance means that are needed when the role and function of the CPS is increasing.

  6. Age correction in monitoring audiometry: method to update OSHA age-correction tables to include older workers.

    Science.gov (United States)

    Dobie, Robert A; Wojcik, Nancy C

    2015-07-13

    The US Occupational Safety and Health Administration (OSHA) Noise Standard provides the option for employers to apply age corrections to employee audiograms to consider the contribution of ageing when determining whether a standard threshold shift has occurred. Current OSHA age-correction tables are based on 40-year-old data, with small samples and an upper age limit of 60 years. By comparison, recent data (1999-2006) show that hearing thresholds in the US population have improved. Because hearing thresholds have improved, and because older people are increasingly represented in noisy occupations, the OSHA tables no longer represent the current US workforce. This paper presents 2 options for updating the age-correction tables and extending values to age 75 years using recent population-based hearing survey data from the US National Health and Nutrition Examination Survey (NHANES). Both options provide scientifically derived age-correction values that can be easily adopted by OSHA to expand their regulatory guidance to include older workers. Regression analysis was used to derive new age-correction values using audiometric data from the 1999-2006 US NHANES. Using the NHANES median, better-ear thresholds fit to simple polynomial equations, new age-correction values were generated for both men and women for ages 20-75 years. The new age-correction values are presented as 2 options. The preferred option is to replace the current OSHA tables with the values derived from the NHANES median better-ear thresholds for ages 20-75 years. The alternative option is to retain the current OSHA age-correction values up to age 60 years and use the NHANES-based values for ages 61-75 years. Recent NHANES data offer a simple solution to the need for updated, population-based, age-correction tables for OSHA. The options presented here provide scientifically valid and relevant age-correction values which can be easily adopted by OSHA to expand their regulatory guidance to

  7. Effect of cantilever geometry on the optical lever sensitivities and thermal noise method of the atomic force microscope.

    Science.gov (United States)

    Sader, John E; Lu, Jianing; Mulvaney, Paul

    2014-11-01

    Calibration of the optical lever sensitivities of atomic force microscope (AFM) cantilevers is especially important for determining the force in AFM measurements. These sensitivities depend critically on the cantilever mode used and are known to differ for static and dynamic measurements. Here, we calculate the ratio of the dynamic and static sensitivities for several common AFM cantilevers, whose shapes vary considerably, and experimentally verify these results. The dynamic-to-static optical lever sensitivity ratio is found to range from 1.09 to 1.41 for the cantilevers studied - in stark contrast to the constant value of 1.09 used widely in current calibration studies. This analysis shows that accuracy of the thermal noise method for the static spring constant is strongly dependent on cantilever geometry - neglect of these dynamic-to-static factors can induce errors exceeding 100%. We also discuss a simple experimental approach to non-invasively and simultaneously determine the dynamic and static spring constants and optical lever sensitivities of cantilevers of arbitrary shape, which is applicable to all AFM platforms that have the thermal noise method for spring constant calibration.

  8. Fitness of the analysis method of magnesium in drinking water using atomic absorption with quadratic calibration curve

    International Nuclear Information System (INIS)

    Perez-Lopez, Esteban

    2014-01-01

    The quantitative chemical analysis has been importance in research. Also, aspects like: quality control, sales of services and other areas of interest. Some instrumental analysis methods for quantification with linear calibration curve have presented limitations, because the short liner dynamic ranges of the analyte, or sometimes, by limiting the technique itself. The need has been to investigate a little more about the convenience of using quadratic calibration curves for analytical quantification, with which it has seeked demonstrate that has been a valid calculation model for chemical analysis instruments. An analysis base method is used on the technique of atomic absorption spectroscopy and in particular a determination of magnesium in a drinking water sample of the Tacares sector North of Grecia. A nonlinear calibration curve was used and specifically a curve with quadratic behavior. The same was compared with the test results obtained for the equal analysis with a linear calibration curve. The results have showed that the methodology has been valid for the determination referred with all confidence, since the concentrations have been very similar and, according to the used hypothesis testing, can be considered equal. (author) [es

  9. Optimal Control as a method for Diesel engine efficiency assessment including pressure and NO_x constraints

    International Nuclear Information System (INIS)

    Guardiola, Carlos; Climent, Héctor; Pla, Benjamín; Reig, Alberto

    2017-01-01

    Highlights: • Optimal Control is applied for heat release shaping in internal combustion engines. • Optimal Control allows to assess the engine performance with a realistic reference. • The proposed method gives a target heat release law to define control strategies. - Abstract: The present paper studies the optimal heat release law in a Diesel engine to maximise the indicated efficiency subject to different constraints, namely: maximum cylinder pressure, maximum cylinder pressure derivative, and NO_x emission restrictions. With this objective, a simple but also representative model of the combustion process has been implemented. The model consists of a 0D energy balance model aimed to provide the pressure and temperature evolutions in the high pressure loop of the engine thermodynamic cycle from the gas conditions at the intake valve closing and the heat release law. The gas pressure and temperature evolutions allow to compute the engine efficiency and NO_x emissions. The comparison between model and experimental results shows that despite the model simplicity, it is able to reproduce the engine efficiency and NO_x emissions. After the model identification and validation, the optimal control problem is posed and solved by means of Dynamic Programming (DP). Also, if only pressure constraints are considered, the paper proposes a solution that reduces the computation cost of the DP strategy in two orders of magnitude for the case being analysed. The solution provides a target heat release law to define injection strategies but also a more realistic maximum efficiency boundary than the ideal thermodynamic cycles usually employed to estimate the maximum engine efficiency.

  10. Multiscale approach including microfibril scale to assess elastic constants of cortical bone based on neural network computation and homogenization method.

    Science.gov (United States)

    Barkaoui, Abdelwahed; Chamekh, Abdessalem; Merzouki, Tarek; Hambli, Ridha; Mkaddem, Ali

    2014-03-01

    The complexity and heterogeneity of bone tissue require a multiscale modeling to understand its mechanical behavior and its remodeling mechanisms. In this paper, a novel multiscale hierarchical approach including microfibril scale based on hybrid neural network (NN) computation and homogenization equations was developed to link nanoscopic and macroscopic scales to estimate the elastic properties of human cortical bone. The multiscale model is divided into three main phases: (i) in step 0, the elastic constants of collagen-water and mineral-water composites are calculated by averaging the upper and lower Hill bounds; (ii) in step 1, the elastic properties of the collagen microfibril are computed using a trained NN simulation. Finite element calculation is performed at nanoscopic levels to provide a database to train an in-house NN program; and (iii) in steps 2-10 from fibril to continuum cortical bone tissue, homogenization equations are used to perform the computation at the higher scales. The NN outputs (elastic properties of the microfibril) are used as inputs for the homogenization computation to determine the properties of mineralized collagen fibril. The mechanical and geometrical properties of bone constituents (mineral, collagen, and cross-links) as well as the porosity were taken in consideration. This paper aims to predict analytically the effective elastic constants of cortical bone by modeling its elastic response at these different scales, ranging from the nanostructural to mesostructural levels. Our findings of the lowest scale's output were well integrated with the other higher levels and serve as inputs for the next higher scale modeling. Good agreement was obtained between our predicted results and literature data. Copyright © 2013 John Wiley & Sons, Ltd.

  11. Method and apparatus for enhanced sensitivity filmless medical x-ray imaging, including three-dimensional imaging

    Science.gov (United States)

    Parker, Sherwood

    1995-01-01

    A filmless X-ray imaging system includes at least one X-ray source, upper and lower collimators, and a solid-state detector array, and can provide three-dimensional imaging capability. The X-ray source plane is distance z.sub.1 above upper collimator plane, distance z.sub.2 above the lower collimator plane, and distance z.sub.3 above the plane of the detector array. The object to be X-rayed is located between the upper and lower collimator planes. The upper and lower collimators and the detector array are moved horizontally with scanning velocities v.sub.1, v.sub.2, v.sub.3 proportional to z.sub.1, z.sub.2 and z.sub.3, respectively. The pattern and size of openings in the collimators, and between detector positions is proportional such that similar triangles are always defined relative to the location of the X-ray source. X-rays that pass through openings in the upper collimator will always pass through corresponding and similar openings in the lower collimator, and thence to a corresponding detector in the underlying detector array. Substantially 100% of the X-rays irradiating the object (and neither absorbed nor scattered) pass through the lower collimator openings and are detected, which promotes enhanced sensitivity. A computer system coordinates repositioning of the collimators and detector array, and X-ray source locations. The computer system can store detector array output, and can associate a known X-ray source location with detector array output data, to provide three-dimensional imaging. Detector output may be viewed instantly, stored digitally, and/or transmitted electronically for image viewing at a remote site.

  12. Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation.

    Science.gov (United States)

    Chen, Chang; Zhang, Jinhu; Dong, Guofeng; Shao, Hezhu; Ning, Bo-Yuan; Zhao, Li; Ning, Xi-Jing; Zhuang, Jun

    2014-01-01

    In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method.

  13. Energy flux of hot atoms

    International Nuclear Information System (INIS)

    Wotzak, G.P.; Kostin, M.D.

    1976-01-01

    The process in which hot atoms collide with thermal atoms of a gas, transfer kinetic energy to them, and produce additional hot atoms is investigated. A stochastic method is used to obtain numerical results for the spatial and time dependent energy flux of hot atoms in a gas. The results indicate that in hot atom systems a front followed by an intense energy flux of hot atoms may develop

  14. Numerical methods for atomic quantum gases with applications to Bose-Einstein condensates and to ultracold fermions

    NARCIS (Netherlands)

    Minguzzi, A.; Succi, S.; Toschi, F.; Tosi, M.P.; Vignolo, P.

    2004-01-01

    The achievement of Bose–Einstein condensation in ultra-cold vapours of alkali atoms has given enormous impulse to the study of dilute atomic gases in condensed quantum states inside magnetic traps and optical lattices. High-purity and easy optical access make them ideal candidates to investigate

  15. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  16. Preparation of Atomically Flat Si(111)-H Surfaces in Aqueous Ammonium Fluoride Solutions Investigated by Using Electrochemical, In Situ EC-STM and ATR-FTIR Spectroscopic Methods

    International Nuclear Information System (INIS)

    Bae, Sang Eun; Oh, Mi Kyung; Min, Nam Ki; Paek, Se Hwan; Hong, Suk In; Lee, Chi-Woo J.

    2004-01-01

    Electrochemical, in situ electrochemical scanning tunneling microscope (EC-STM), and attenuated total reflectance-FTIR (ATR-FTIR) spectroscopic methods were employed to investigate the preparation of atomically flat Si(111)-H surface in ammonium fluoride solutions. Electrochemical properties of atomically flat Si(111)-H surface were characterized by anodic oxidation and cathodic hydrogen evolution with the open circuit potential (OCP) of ca. .0.4 V in concentrated ammonium fluoride solutions. As soon as the natural oxide-covered Si(111) electrode was immersed in fluoride solutions, OCP quickly shifted to near .1 V, which was more negative than the flat band potential of silicon surface, indicating that the surface silicon oxide had to be dissolved into the solution. OCP changed to become less negative as the oxide layer was being removed from the silicon surface. In situ EC-STM data showed that the surface was changed from the initial oxide covered silicon to atomically rough hydrogen-terminated surface and then to atomically flat hydrogen terminated surface as the OCP moved toward less negative potentials. The atomically flat Si(111)-H structure was confirmed by in situ EC-STM and ATR-FTIR data. The dependence of atomically flat Si(111)-H terrace on mis-cut angle was investigated by STM, and the results agreed with those anticipated by calculation. Further, the stability of Si(111)-H was checked by STM in ambient laboratory conditions

  17. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

  18. Atom-replaced pins in a Y-based superconductor—single-crystalline perovskite structure including both PrBa2Cu3O7‑x and YBa2Cu3O7‑y

    Science.gov (United States)

    Hayashi, Mariko; Araki, Takeshi; Ishii, Hirotaka; Nishijima, Gen; Matsumoto, Akiyoshi

    2018-05-01

    Metal organic deposition using trifluoroacetates (TFA-MOD) provides many uniform superconductors on long metal tapes. The large numbers of long wires have been applied for power grids or superconducting fault current limiters. The related applications worked for a long time without fatal trouble. The quasi-liquid produced during the firing process assisted the perfectly uniform structure in TFA-MOD. On the other hand, when it was desired to introduce artificial pinning centers, the quasi-liquid also enlarged the diameter of the artificial pinning centers to several tens of nanometers. In other words, due to the nature of TFA-MOD, there is very little chance of using TFA-MOD to prepare several nm-sized artificial pinning centers. By proposing atom-replaced pins (ARPs), we aim to overcome the impasse. ARPs are realized by replacing yttrium (Y) with praseodymium (Pr) whose valence number changes from 3+ to approximately 4+. Analytical results suggested that Pr makes pinning centers on a PrBa2Cu3O7‑x (PrBCO) unit cell, and the weak-linked superconductivity derived from PrBCO extends to the adjacent unit cells in the a/b-plane. J c decrease by Pr is five times as large as the volume fraction of Pr in the Y-site of the perovskite structure. On the other hand, T c does not show large degradation in YBCO including 10% PrBCO. These results suggest that PrBCO unit cells are fully dispersed in YBa2Cu3O7‑y matrix. With regard to J c in the magnetic field, (Y0.98, Pr0.02)BCO has been slightly improved compared with pure YBCO only in the region of high temperature and low magnetic field of less than 1 T.

  19. Method Comparison of Neutron Activation Analysis and Atomic Absorption Spectrometry for Determination of Zinc in Food Samples

    International Nuclear Information System (INIS)

    Endah Damastuti; Syukria Kurniawati; Natalia Adventini

    2009-01-01

    Zinc as a micro nutrient, has important roles in human metabolism system. It is required by the body in appropriate amount from food intake. Due to the very low concentration of Zinc in food, high selectivity and sensitivity analysis technique is required for the determination, such as Neutron Activation Analysis (NAA) and Atomic Absorption Spectrometry (AAS). In this experiment, both methods were compared in zinc analysis of food samples. The subject of this experiment is to examine of those methods conformity and improving the technique capability in zinc analysis in food sample. Those methods were validated by analyzing zinc in SRM NIST 1548a Typical Diet and were tested its accuracy and precision. The results of Zn concentration were 25.1 ± 2.14 mg/kg by NAA and 24.1 ± 1.40 mg/kg by AAS while the certificate value was 24.6 ± 1.80 mg/kg. Percentage of relative bias, %CV, μ-test score and HORRAT(Horwitz ratio) value given by NAA were 2%, 8.5%, 0.18 and 0.9 respectively, while %relative bias, %CV, μ-test score and HORRAT value given by AAS were 2%, 5.8 %, 0.20 and 0.6 respectively. The result obtained for Zn concentration in various food samples by NAA and AAS were varied from 13.7 – 29.3 mg/kg with mean value 19.8 mg/kg and 11.2 – 26.0 mg/kg with mean value 17.3 mg/kg (author)

  20. Basal and prism dislocation cores in magnesium: comparison of first-principles and embedded-atom-potential methods predictions

    International Nuclear Information System (INIS)

    Yasi, J A; Nogaret, T; Curtin, W A; Trinkle, D R; Qi, Y; Hector, L G Jr

    2009-01-01

    The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ab initio calculations predict that the basal plane dislocations dissociate into partials split by 16.7 Å (edge) and 6.3 Å (screw), as compared with 14.3 Å and 12.7 Å (Sun and Liu edge), and 6.3 Å and 1.4 Å (Sun and Liu screw), with the Liu screw dislocation being metastable. In the prism plane, the screw and edge cores are compact and the edge core structures are all similar, while ab initio does not predict a stable prismatic screw in stress-free conditions. These results are qualitatively understood through an examination of the gamma surfaces for interplanar sliding on the basal and prism planes. The Peierls stresses at T = 0 K for basal slip are a few megapascals for the Sun potential, in agreement with experiments, but are ten times larger for the Liu potential. The Peierls stresses for prism slip are 10–40 MPa for both potentials. Overall, the dislocation core structures from ab initio are well represented by the Sun potential in all cases while the Liu potential shows some notable differences. These results suggest that the Sun potential is preferable for studying other dislocations in Mg, particularly the (c + a) dislocations, for which the core structures are much larger and not accessible by ab initio methods

  1. Method of mechanical holding of cantilever chip for tip-scan high-speed atomic force microscope

    Energy Technology Data Exchange (ETDEWEB)

    Fukuda, Shingo [Department of Physics, College of Science and Engineering, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Uchihashi, Takayuki; Ando, Toshio [Department of Physics, College of Science and Engineering, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Bio-AFM Frontier Research Center, College of Science and Engineering, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Core Research for Evolutional Science and Technology of the Japan Science and Technology Agency, 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan)

    2015-06-15

    In tip-scan atomic force microscopy (AFM) that scans a cantilever chip in the three dimensions, the chip body is held on the Z-scanner with a holder. However, this holding is not easy for high-speed (HS) AFM because the holder that should have a small mass has to be able to clamp the cantilever chip firmly without deteriorating the Z-scanner’s fast performance, and because repeated exchange of cantilever chips should not damage the Z-scanner. This is one of the reasons that tip-scan HS-AFM has not been established, despite its advantages over sample stage-scan HS-AFM. Here, we present a novel method of cantilever chip holding which meets all conditions required for tip-scan HS-AFM. The superior performance of this novel chip holding mechanism is demonstrated by imaging of the α{sub 3}β{sub 3} subcomplex of F{sub 1}-ATPase in dynamic action at ∼7 frames/s.

  2. Scattering of atoms by a stationary sinusoidal hard wall: Rigorous treatment in (n+1) dimensions and comparison with the Rayleigh method

    International Nuclear Information System (INIS)

    Goodman, F.O.

    1977-01-01

    A rigorous treatment of the scattering of atoms by a stationary sinusoidal hard wall in (n+1) dimensions is presented, a previous treatment by Masel, Merrill, and Miller for n=1 being contained as a special case. Numerical comparisons are made with the GR method of Garcia, which incorporates the Rayleigh hypothesis. Advantages and disadvantages of both methods are discussed, and it is concluded that the Rayleigh GR method, if handled properly, will probably work satisfactorily in physically realistic cases

  3. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  4. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  5. Meteorology and atomic energy

    International Nuclear Information System (INIS)

    Anon.

    1986-01-01

    The science of meteorology is useful in providing information that will be of assistance in the choice of favorable plant locations and in the evaluation of significant relations between meteorology and the design, construction, and operation of plant and facilities, especially those from which radioactive or toxic products could be released to the atmosphere. Under a continuing contract with the Atomic Energy Commission, the Weather Bureau has carried out this study. Some of the meteorological techniques that are available are summarized, and their applications to the possible atmospheric pollution deriving from the use of atomic energy are described. Methods and suggestions for the collection, analysis, and use of meteorological data are presented. Separate abstracts are included of 12 chapters in this publication for inclusion in the Energy Data Base

  6. Exotic atoms

    International Nuclear Information System (INIS)

    Kunselman, R.

    1993-01-01

    The experiments use a solid hydrogen layer to form muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation

  7. The extended wedge method: atomic force microscope friction calibration for improved tolerance to instrument misalignments, tip offset, and blunt probes.

    Science.gov (United States)

    Khare, H S; Burris, D L

    2013-05-01

    One of the major challenges in understanding and controlling friction is the difficulty in bridging the length and time scales of macroscale contacts and those of the single asperity interactions they comprise. While the atomic force microscope (AFM) offers a unique ability to probe tribological surfaces in a wear-free single-asperity contact, instrument calibration challenges have limited the usefulness of this technique for quantitative nanotribological studies. A number of lateral force calibration techniques have been proposed and used, but none has gained universal acceptance due to practical considerations, configuration limitations, or sensitivities to unknowable error sources. This paper describes a simple extension of the classic wedge method of AFM lateral force calibration which: (1) allows simultaneous calibration and measurement on any substrate, thus eliminating prior tip damage and confounding effects of instrument setup adjustments; (2) is insensitive to adhesion, PSD cross-talk, transducer/piezo-tube axis misalignment, and shear-center offset; (3) is applicable to integrated tips and colloidal probes; and (4) is generally applicable to any reciprocating friction coefficient measurement. The method was applied to AFM measurements of polished carbon (99.999% graphite) and single crystal MoS2 to demonstrate the technique. Carbon and single crystal MoS2 had friction coefficients of μ = 0.20 ± 0.04 and μ = 0.006 ± 0.001, respectively, against an integrated Si probe. Against a glass colloidal sphere, MoS2 had a friction coefficient of μ = 0.005 ± 0.001. Generally, the measurement uncertainties ranged from 10%-20% and were driven by the effect of actual frictional variation on the calibration rather than calibration error itself (i.e., due to misalignment, tip-offset, or probe radius).

  8. Optical orientation of atoms in plasma

    Energy Technology Data Exchange (ETDEWEB)

    Zhitnikov, R

    1979-06-01

    The results are summed up of experimental work on the optical orientation of atoms in a plasma conducted by the Atomic Radiospectroscopy Group at the AN SSSR Physical Technology Institute. The main methods of forming and observing the optical orientation of atoms in a helium plasma and an alkali metal plasma are described in detail. A quantum mechanical explanation is given of all observed phenomena. The most significant results include the discovery of the effect of the optical orientation of atoms in a plasma on the plasma optical and electrical properties, such as electric conductivity, emitted light intensity, ionization degree, and electron density. The phenomenon applies generally and is inherent to plasmas of different chemical compositions, at the optical orientation of atoms of different elements. The methods are indicated of the practical application of the phenomenon in designing principally new precision quantum magnetometers.

  9. Optical orientation of atoms in plasma

    International Nuclear Information System (INIS)

    Zhitnikov, R.

    1979-01-01

    The results are summed up of experimental work on the optical orientation of atoms in a plasma conducted by the Atomic Radiospectroscopy Group at the AN SSSR Physical Technology Institute. The main methods of forming and observing the optical orientation of atoms in a helium plasma and an alkali metal plasma are described in detail. A quantum mechanical explanation is given of all observed phenomena. The most significant results include the discovery of the effect of the optical orientation of atoms in a plasma on the plasma optical and electrical properties, such as electric conductivity, emitted light intensity, ionization degree, and electron density. The phenomenon applies generally and is inherent to plasmas of different chemical compositions, at the optical orientation of atoms of different elements. The methods are indicated of the practical application of the phenomenon in designing principally new precision quantum magnetometers. (J.U.)

  10. Atomization of volatile compounds for atomic absorption and atomic fluorescence spectrometry: On the way towards the ideal atomizer

    International Nuclear Information System (INIS)

    Dedina, Jiri

    2007-01-01

    approach, trapping on quartz surfaces in an excess of oxygen with subsequent atomization in multiatomizer or in conventional quartz tubes, is very promising. It requires only simple and cheap equipment. The potential to reach very low detection limits is even better than for in-situ trapping in GF. However, it is a novel method which will have to be tested more extensively before it can considered to be a tool for routine analysis. Almost all the applications of AFS employ a miniature diffusion flame for the atomization. The alternative, the flame-in-gas-shield atomizer, is more complicated but it offers a substantially better signal to noise ratio. The current state-of-the-art of all individual atomizers, including advantages, drawbacks and perspectives, is recapitulated in detail. Also the most recent knowledge of the mechanism of processes taking place in the atomizers is treated

  11. Ion-induced Auger electron spectroscopy: a new detection method for compositional homogeneities of alloyed atoms in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Hiraki, A [Osaka Univ., Japan; Imura, T; Iwami, M; Kim, S C; Ushita, K; Okamoto, H; Hamakawa, Y

    1979-09-01

    Auger spectra of Si LMM transitions induced by keV Ar/sup +/ ion bombardment of Si alloy systems have been studied. The spectra observed are composed of two well-defined peaks termed elsewhere the atomic-like and bulk-like peaks, repsectively. A clear correlation has been found between the intensity of the atomic-like peak lying at 88 eV and the content of the foreign atoms alloyed with Si. Experiments were carried out on metallic silicides, or Si alloys with Au, Cu, Pd and Ni, and covalently bonded non-metallic Si alloys of C and H. From these studies, we propose that ion-induced Auger electron spectroscopy might be a useful tool for the determination of alloyed foreign atoms as well as for the study of their compositional homogeneity in binary alloy systems of silicon.

  12. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

    DEFF Research Database (Denmark)

    Munshi, Parthapratim; Madsen, Anders Ø; Spackman, Mark A

    2008-01-01

    systems and identify systematic discrepancies for several atom types. A revised and extended library of internal H-atom mean-square displacements is presented for use with Madsen's SHADE web server [J. Appl. Cryst. (2006), 39, 757-758; http://shade.ki.ku.dk], and the improvement over the original SHADE...... in the agreement with neutron results. The SHADE2 library, now incorporated in the SHADE web server, is recommended as a routine procedure for deriving estimates of H-atom ADPs suitable for use in charge-density studies on molecular crystals, and its widespread use should reveal remaining deficiencies and perhaps...... results is substantial, suggesting that this is now the most readily and widely applicable of the three approximate procedures. Using this new library--SHADE2--it is shown that, in line with expectations, a segmented rigid-body description of the heavy atoms yields only a small improvement...

  13. Controlling stray electric fields on an atom chip for experiments on Rydberg atoms

    Science.gov (United States)

    Davtyan, D.; Machluf, S.; Soudijn, M. L.; Naber, J. B.; van Druten, N. J.; van Linden van den Heuvell, H. B.; Spreeuw, R. J. C.

    2018-02-01

    Experiments handling Rydberg atoms near surfaces must necessarily deal with the high sensitivity of Rydberg atoms to (stray) electric fields that typically emanate from adsorbates on the surface. We demonstrate a method to modify and reduce the stray electric field by changing the adsorbate distribution. We use one of the Rydberg excitation lasers to locally affect the adsorbed dipole distribution. By adjusting the averaged exposure time we change the strength (with the minimal value less than 0.2 V /cm at 78 μ m from the chip) and even the sign of the perpendicular field component. This technique is a useful tool for experiments handling Rydberg atoms near surfaces, including atom chips.

  14. Quantitative analysis of sodium di-uranate for Al, Ca, Fe, Mg, Mn, Na by flame-atomic absorption spectrometric method

    International Nuclear Information System (INIS)

    Jat, J.R.; Balaji Rao, Y.; Subba Rao, Y.

    2015-01-01

    Nuclear Fuel Complex (NFC) receives Sodium Di-Uranate (SDU) from Uranium Corporation of India Limited (UCIL) for producing sinterable UO 2 pellets for manufacturing fuel sub assemblies. Several impurities present in ore find their way into SDU during its conversion. Stringent specification have been laid down by the reactor designs for achieving the optimum performance of the fuel and several impurity element like Al, Ca, Fe, Mg, Mn, Na among others affects severely performance of UO 2 fuel. Most of the impurity including the above mentioned elements are generally analysed by ICP-OES method. However, determination of Al, Ca, Fe, Mg, Mn and Na by ICP-OES requires lot of dilution as they are present at high levels in SDU. Apart from introducing dilution error, dilution process is very tedious and time consuming work and not a preferred choice in an industrial lab like control lab where large analytical load exists and time bound analysis is a requirement. To avoid these difficulties a simple and reliable Flame Atomic absorption spectrometric technique has been developed for regular analysis. Present method involves dissolution of SDU sample in Conc. HNO 3 and after the complete dissolution the sample solution has been evaporated to near dryness on a hot plate. Subsequently sample solution has been brought into 4N HNO 3 medium

  15. Some observations concerning blade-element-momentum (BEM) methods and vortex wake methods, including numerical experiments with a simple vortex model

    Energy Technology Data Exchange (ETDEWEB)

    Snel, H. [Netherlands Energy Research Foundation ECN, Renewable Energy, Wind Energy (Netherlands)

    1997-08-01

    Recently the Blade Element Momentum (BEM) method has been made more versatile. Inclusion of rotational effects on time averaged profile coefficients have improved its achievements for performance calculations in stalled flow. Time dependence as a result of turbulent inflow, pitching actions and yawed operation is now treated more correctly (although more improvement is needed) than before. It is of interest to note that adaptations in modelling of unsteady or periodic induction stem from qualitative and quantitative insights obtained from free vortex models. Free vortex methods and further into the future Navier Stokes (NS) calculations, together with wind tunnel and field experiments, can be very useful in enhancing the potential of BEM for aero-elastic response calculations. It must be kept in mind however that extreme caution must be used with free vortex methods, as will be discussed in the following chapters. A discussion of the shortcomings and the strength of BEM and of vortex wake models is given. Some ideas are presented on how BEM might be improved without too much loss of efficiency. (EG)

  16. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  17. Microscratch testing method for systematic evaluation of the adhesion of atomic layer deposited thin films on silicon

    Energy Technology Data Exchange (ETDEWEB)

    Kilpi, Lauri, E-mail: Lauri.Kilpi@vtt.fi; Ylivaara, Oili M. E.; Vaajoki, Antti; Puurunen, Riikka L.; Ronkainen, Helena [VTT Technical Research Centre of Finland Ltd., P.O. Box 1000, FI-02044 VTT (Finland); Malm, Jari [Department of Physics, University of Jyväskylä, P.O. Box 35, Jyväskylä 40014 (Finland); Sintonen, Sakari [Department of Micro- and Nanosciences, Aalto University School of Electrical Engineering, P.O. Box 13500, FI-00076 AALTO (Finland); Tuominen, Marko [ASM Microchemistry Oy, Pietari Kalmin katu 1 F 2, FIN-00560 Helsinki (Finland)

    2016-01-15

    The scratch test method is widely used for adhesion evaluation of thin films and coatings. Usual critical load criteria designed for scratch testing of coatings were not applicable to thin atomic layer deposition (ALD) films on silicon wafers. Thus, the bases for critical load evaluation were established and the critical loads suitable for ALD coating adhesion evaluation on silicon wafers were determined in this paper as L{sub CSi1}, L{sub CSi2}, L{sub CALD1}, and L{sub CALD2}, representing the failure points of the silicon substrate and the coating delamination points of the ALD coating. The adhesion performance of the ALD Al{sub 2}O{sub 3}, TiO{sub 2}, TiN, and TaCN+Ru coatings with a thickness range between 20 and 600 nm and deposition temperature between 30 and 410 °C on silicon wafers was investigated. In addition, the impact of the annealing process after deposition on adhesion was evaluated for selected cases. The tests carried out using scratch and Scotch tape test showed that the coating deposition and annealing temperature, thickness of the coating, and surface pretreatments of the Si wafer had an impact on the adhesion performance of the ALD coatings on the silicon wafer. There was also an improved load carrying capacity due to Al{sub 2}O{sub 3}, the magnitude of which depended on the coating thickness and the deposition temperature. The tape tests were carried out for selected coatings as a comparison. The results show that the scratch test is a useful and applicable tool for adhesion evaluation of ALD coatings, even when carried out for thin (20 nm thick) coatings.

  18. Socio-psycho-historical observation on the twin. Sampling methods and case study of the atomic bomb exposed twins

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, S; Satow, Y; Ueoka, Hiroshi; Munaka, M; Kurihara, M [Hiroshima Univ. (Japan). Research Inst. for Nuclear Medicine and Biology

    1980-07-01

    The so-called ''twin control study'', mainly on the monozygotic twins one of which was A-bomb exposed and the other was non-exposed were carried out. Sampling was conducted utilizing the materials as follows: 1) The survey on casualities of A-bomb exposed families in Hiroshima which was undertaken in 1946. 2) The survey of A-bomb survivors in 1965. 3) A-bomb exposed family survey conducted between 1973 to 1975. 4) Investigations of A-bomb victims exposed in the proximal areas from the hypocenter. From the above mentioned materials 470 pairs were selected, of which 220 were exposed. Among them 172 pairs were twins of the same sex. Female and male pair were also employed. In one case they were exposed, while the others were nonexposed. Two pairs were examined under the following methods: 1) Depth interview to ascertain familial casualities with reference to the family life cycle. 2) Socio-historical research. 3) Motoaki's Jinkaku Shindan Kensa (Modified Rorschach test by H. Motoaki), and T.A.T. test. Results obtained were summarized as follows: 1) Both pairs of twins were of similar appearance and personality traits, and had a strong feeling of companionship for each other. 2) In family relationships, the persons studied were very conscious of the role expectations of elder and younger siblings in the twin pairs. 3) Through depth interviews and projective tests, A-bomb exposed pairs still showed deep psychological stresses, resulting from the A-bomb disaster. 4) Both among the exposed twins and within the nonexposed control group twin siblings had a close feeling of companionship for each other. However, nonexposed twins could not understand the psychological experience of twins who had been subjected to the atomic disaster.

  19. Arsenic fractionation in agricultural soil using an automated three-step sequential extraction method coupled to hydride generation-atomic fluorescence spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Rosas-Castor, J.M. [Universidad Autónoma de Nuevo León, UANL, Facultad de Ciencias Químicas, Cd. Universitaria, San Nicolás de los Garza, Nuevo León, C.P. 66451 Nuevo León (Mexico); Group of Analytical Chemistry, Automation and Environment, University of Balearic Islands, Cra. Valldemossa km 7.5, 07122 Palma de Mallorca (Spain); Portugal, L.; Ferrer, L. [Group of Analytical Chemistry, Automation and Environment, University of Balearic Islands, Cra. Valldemossa km 7.5, 07122 Palma de Mallorca (Spain); Guzmán-Mar, J.L.; Hernández-Ramírez, A. [Universidad Autónoma de Nuevo León, UANL, Facultad de Ciencias Químicas, Cd. Universitaria, San Nicolás de los Garza, Nuevo León, C.P. 66451 Nuevo León (Mexico); Cerdà, V. [Group of Analytical Chemistry, Automation and Environment, University of Balearic Islands, Cra. Valldemossa km 7.5, 07122 Palma de Mallorca (Spain); Hinojosa-Reyes, L., E-mail: laura.hinojosary@uanl.edu.mx [Universidad Autónoma de Nuevo León, UANL, Facultad de Ciencias Químicas, Cd. Universitaria, San Nicolás de los Garza, Nuevo León, C.P. 66451 Nuevo León (Mexico)

    2015-05-18

    Highlights: • A fully automated flow-based modified-BCR extraction method was developed to evaluate the extractable As of soil. • The MSFIA–HG-AFS system included an UV photo-oxidation step for organic species degradation. • The accuracy and precision of the proposed method were found satisfactory. • The time analysis can be reduced up to eight times by using the proposed flow-based BCR method. • The labile As (F1 + F2) was <50% of total As in soil samples from As-contaminated-mining zones. - Abstract: A fully automated modified three-step BCR flow-through sequential extraction method was developed for the fractionation of the arsenic (As) content from agricultural soil based on a multi-syringe flow injection analysis (MSFIA) system coupled to hydride generation-atomic fluorescence spectrometry (HG-AFS). Critical parameters that affect the performance of the automated system were optimized by exploiting a multivariate approach using a Doehlert design. The validation of the flow-based modified-BCR method was carried out by comparison with the conventional BCR method. Thus, the total As content was determined in the following three fractions: fraction 1 (F1), the acid-soluble or interchangeable fraction; fraction 2 (F2), the reducible fraction; and fraction 3 (F3), the oxidizable fraction. The limits of detection (LOD) were 4.0, 3.4, and 23.6 μg L{sup −1} for F1, F2, and F3, respectively. A wide working concentration range was obtained for the analysis of each fraction, i.e., 0.013–0.800, 0.011–0.900 and 0.079–1.400 mg L{sup −1} for F1, F2, and F3, respectively. The precision of the automated MSFIA–HG-AFS system, expressed as the relative standard deviation (RSD), was evaluated for a 200 μg L{sup −1} As standard solution, and RSD values between 5 and 8% were achieved for the three BCR fractions. The new modified three-step BCR flow-based sequential extraction method was satisfactorily applied for arsenic fractionation in real agricultural

  20. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  1. Atomic physics made clear

    International Nuclear Information System (INIS)

    Meinhold, H.

    1980-01-01

    This book is a popular introduction into the foundations of atomic physics und quantum mechanics. Starting from some phenomenological concepts Bohr's model and the construction of the periodic system regarding the shell structure of atoms are introduced. In this framework the selection rules and magnetic moments of atomic electrons are considered. Finally the wave-particle dualism is considered. In the appendix some mathematical methods are described which are useful for a deeper penetration into the considered ideas. (HSI)

  2. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael; Maganas, Dimitrios; Neese, Frank [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); DeBeer, Serena [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)

    2013-05-28

    A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row

  3. Development and Validation of a Sensitive Method for Trace Nickel Determination by Slotted Quartz Tube Flame Atomic Absorption Spectrometry After Dispersive Liquid-Liquid Microextraction.

    Science.gov (United States)

    Yolcu, Şükran Melda; Fırat, Merve; Chormey, Dotse Selali; Büyükpınar, Çağdaş; Turak, Fatma; Bakırdere, Sezgin

    2018-05-01

    In this study, dispersive liquid-liquid microextraction was systematically optimized for the preconcentration of nickel after forming a complex with diphenylcarbazone. The measurement output of the flame atomic absorption spectrometer was further enhanced by fitting a custom-cut slotted quartz tube to the flame burner head. The extraction method increased the amount of nickel reaching the flame and the slotted quartz tube increased the residence time of nickel atoms in the flame to record higher absorbance. Two methods combined to give about 90 fold enhancement in sensitivity over the conventional flame atomic absorption spectrometry. The optimized method was applicable over a wide linear concentration range, and it gave a detection limit of 2.1 µg L -1 . Low relative standard deviations at the lowest concentration in the linear calibration plot indicated high precision for both extraction process and instrumental measurements. A coal fly ash standard reference material (SRM 1633c) was used to determine the accuracy of the method, and experimented results were compatible with the certified value. Spiked recovery tests were also used to validate the applicability of the method.

  4. Deeply bound pionic atom

    International Nuclear Information System (INIS)

    Toki, Hiroshi; Yamazaki, Toshimitsu

    1989-01-01

    The standard method of pionic atom formation does not produce deeply bound pionic atoms. A study is made on the properties of deeply bound pionic atom states by using the standard pion-nucleus optical potential. Another study is made to estimate the cross sections of the formation of ls pionic atom states by various methods. The pion-nucleus optical potential is determined by weakly bound pionic atom states and pion nucleus scattering. Although this potential may not be valid for deeply bound pionic atoms, it should provide some hint on binding energies and level widths of deeply bound states. The width of the ls state comes out to be 0.3 MeV and is well separated from the rest. The charge dependence of the ls state is investigated. The binding energies and the widths increase linearly with Z azbove a Z of 30. The report then discusses various methods to populate deeply bound pionic atoms. In particular, 'pion exchange' reactions are proposed. (n, pπ) reaction is discussed first. The cross section is calculated by assuming the in- and out-going nucleons on-shell and the produced pion in (n1) pionic atom states. Then, (n, dπ - ) cross sections are estimated. (p, 2 Heπ - ) reaction would have cross sections similar to the cross section of (n, dπ - ) reaction. In conclusion, it seems best to do (n, p) experiment on heavy nuclei for deeply bound pionic atom. (Nogami, K.)

  5. Evaluation of elemental profiling methods, including laser-induced breakdown spectroscopy (LIBS), for the differentiation of Cannabis plant material grown in different nutrient solutions.

    Science.gov (United States)

    El-Deftar, Moteaa M; Robertson, James; Foster, Simon; Lennard, Chris

    2015-06-01

    Laser-induced breakdown spectroscopy (LIBS) is an emerging atomic emission based solid sampling technique that has many potential forensic applications. In this study, the analytical performance of LIBS, as well as that of inductively coupled plasma mass spectrometry (ICP-MS), laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) and X-ray microfluorescence (μXRF), was evaluated for the ability to conduct elemental analyses on Cannabis plant material, with a specific investigation of the possible links between hydroponic nutrients and elemental profiles from associated plant material. No such study has been previously published in the literature. Good correlation among the four techniques was observed when the concentrations or peak areas of the elements of interest were monitored. For Cannabis samples collected at the same growth time, the elemental profiles could be related to the use of particular commercial nutrients. In addition, the study demonstrated that ICP-MS, LA-ICP-MS and LIBS are suitable techniques for the comparison of Cannabis samples from different sources, with high discriminating powers being achieved. On the other hand, μXRF method was not suitable for the discrimination of Cannabis samples originating from different growth nutrients. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  6. A novel solidified floating organic drop microextraction method for preconcentration and determination of copper ions by flow injection flame atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Sahin, Cigdem Arpa; Tokgoez, Ilknur

    2010-01-01

    A rapid, simple and cost effective solidified floating organic drop microextraction (SFODME) and flow injection flame atomic absorption spectrometric determination (FI-FAAS) method for copper was developed. In this method, a free microdrop of 1-undecanol containing 1,5-diphenyl carbazide (DPC) as the complexing agent was transferred to the surface of an aqueous sample including Cu(II) ions, while being agitated by a stirring bar in the bulk of the solution. Under the proper stirring conditions, the suspended microdrop can remain at the top-center position of the aqueous sample. After the completion of the extraction, the sample vial was cooled by placing it in a refrigerator for 10 min. The solidified microdrop was then transferred into a conical vial, where it melted immediately and diluted to 300 μL with ethanol. Finally, copper ions in 200 μL of diluted solution were determined by FI-FAAS. Several factors affecting the microextraction efficiency, such as type of extraction solvent, pH, complexing agent concentration, extraction time, stirring rate, sample volume and temperature were investigated and optimized. Under optimized conditions for 100 mL of solution, the preconcentration factor was 333 and the enrichment factor was 324. The limit of detection (3 s) was 0.4 ng mL -1 , the limit of quantification (10 s) was 1.1 ng mL -1 and the relative standard deviation (RSD) for 10 replicate measurements of 10 ng mL -1 copper was 0.9%. The proposed method was successfully applied to the determination of copper in different water samples.

  7. High-magnetic field atomic physics

    International Nuclear Information System (INIS)

    Gay, J.C.

    1984-01-01

    This chapter discusses both the traditional developments of Zeeman techniques at strong fields and the fundamental concepts of diamagnetism. Topics considered include historical aspects, the production of high fields, the atom in a magnetic field (Hamiltonian and symmetries, the various magnetic regimes in atomic spectra), applications of the Zeeman effect at strong B fields, the Landau regime for loosely bound particles, theoretical concepts of atomic diamagnetism, and the ultra-high-field regime and quantum electrodynamics. It is concluded that the wide implications of the problem of the strongly magnetized hydrogen atom in various domains of physics and its conceptual importance concerning theoretical methods of classical and quantum mechanics justify the experimental and theoretical efforts in atomic physics

  8. The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes

    Czech Academy of Sciences Publication Activity Database

    Bultinck, P.; Cooper, D.L.; Ponec, Robert

    2010-01-01

    Roč. 114, č. 33 (2010), s. 8754-8763 ISSN 1089-5639 R&D Projects: GA ČR GA203/09/0118 Institutional research plan: CEZ:AV0Z40720504 Keywords : shared electron distribution index * domain averaged fermi holes * atoms in molecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

  9. Calibration of atomic force microscope cantilevers using standard and inverted static methods assisted by FIB-milled spatial markers

    International Nuclear Information System (INIS)

    Slattery, Ashley D; Blanch, Adam J; Quinton, Jamie S; Gibson, Christopher T

    2013-01-01

    Static methods to determine the spring constant of AFM cantilevers have been widely used in the scientific community since the importance of such calibration techniques was established nearly 20 years ago. The most commonly used static techniques involve loading a trial cantilever with a known force by pressing it against a pre-calibrated standard or reference cantilever. These reference cantilever methods have a number of sources of uncertainty, which include the uncertainty in the measured spring constant of the standard cantilever, the exact position of the loading point on the reference cantilever and how closely the spring constant of the trial and reference cantilever match. We present a technique that enables users to minimize these uncertainties by creating spatial markers on reference cantilevers using a focused ion beam (FIB). We demonstrate that by combining FIB spatial markers with an inverted reference cantilever method, AFM cantilevers can be accurately calibrated without the tip of the test cantilever contacting a surface. This work also demonstrates that for V-shaped cantilevers it is possible to determine the precise loading position by AFM imaging the section of the cantilever where the two arms join. Removing tip-to-surface contact in both the reference cantilever method and sensitivity calibration is a significant improvement, since this is an important consideration for AFM users that require the imaging tip to remain in pristine condition before commencing measurements. Uncertainties of between 5 and 10% are routinely achievable with these methods. (paper)

  10. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  11. Atoms, radiation, and radiation protection

    International Nuclear Information System (INIS)

    Turner, J.E.

    1986-01-01

    This book describes basic atomic and nuclear structure, the physical processes that result in the emission of ionizing radiations, and external and internal radiation protection criteria, standards, and practices from the standpoint of their underlying physical and biological basis. The sources and properties of ionizing radiation-charged particles, photons, and neutrons-and their interactions with matter are discussed in detail. The underlying physical principles of radiation detection and systems for radiation dosimetry are presented. Topics considered include atomic physics and radiation; atomic structure and radiation; the nucleus and nuclear radiation; interaction of heavy charged particles with matter; interaction of beta particles with matter; phenomena associated with charged-particle tracks; interaction of photons with matter; neutrons, fission and criticality; methods of radiation detection; radiation dosimetry; chemical and biological effects of radiation; radiation protection criteria and standards; external radiation protection; and internal dosimetry and radiation protection

  12. Evaluation on ultrasonic examination methods applied to Ni-base alloy weld including cracks due to stress corrosion cracking found in BWR reactor internal

    International Nuclear Information System (INIS)

    Aoki, Takayuki; Kobayashi, Hiroyuki; Higuchi, Shinichi; Shimizu, Sadato

    2005-01-01

    A Ni-base alloy weld, including cracks due to stress corrosion cracking found in the reactor internal of the oldest BWR in Japan, Tsuruga unit 1, in 1999, was examined by three (3) types of UT method. After this examination, a depth of each crack was confirmed by carrying out a little excavation with a grinder and PT examination by turns until each crack disappeared. Then, the depth measured by the former method was compared with the one measured by the latter method. In this fashion, performances of the UT methods were verified. As a result, a combination of the three types of UT method was found to meet the acceptance criteria given by ASME Sec.XI Appendix VIII, Performance Demonstration for Ultrasonic Examination Systems-Supplement 6. In this paper, the results of the UT examination described above and their evaluation are discussed. (author)

  13. Single atom oscillations

    International Nuclear Information System (INIS)

    Wiorkowski, P.; Walther, H.

    1990-01-01

    Modern methods of laser spectroscopy allow the study of single atoms or ions in an unperturbed environment. This has opened up interesting new experiments, among them the detailed study of radiation-atom coupling. In this paper, the following two experiments dealing with this problem are reviewed: the single-atom maser and the study of the resonance fluorescence of a single stored ion. The simplest and most fundamental system for studying radiation-matter coupling is a single two-level atom interacting with a single mode of an electromagnetic field in a cavity. This problem received a great deal of attention shortly after the maser was invented

  14. Atomic hydrogen reactor

    International Nuclear Information System (INIS)

    Massip de Turville, C.M.D.

    1982-01-01

    Methods are discussed of generating heat in an atomic hydrogen reactor which involve; the production of atomic hydrogen by an electrical discharge, the capture of nascent neutrons from atomic hydrogen in a number of surrounding steel alloy tubes having a high manganese content to produce 56 Mn, the irradiation of atomic hydrogen by the high energy antineutrinos from the beta decay of 56 Mn to yield nascent neutrons, and the removal of the heat generated by the capture of nascent neutrons by 55 Mn and the beta decay of 56 Mn. (U.K.)

  15. mu. -nucleon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Dobretsov, Yu; Dolgoshein, B; Kirillov-Ugryumov, V

    1980-12-01

    The properties and formation are described of ..mu..-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of ..mu..-nucleon atoms is shown. The prospects of their use are indicated.

  16. μ-nucleon atoms

    International Nuclear Information System (INIS)

    Dobretsov, Yu.; Dolgoshejn, B.; Kirillov-Ugryumov, V.

    1980-01-01

    The properties and formation are described of μ-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of μ-nucleon atoms is shown. The prospects of their use are indicated. (J.P.)

  17. Atom electron scattering

    International Nuclear Information System (INIS)

    Santoso, B.

    1976-01-01

    Green Lippmann-Schwinger functions operator representations, derivation of perturbation method using Green function and atom electron scattering, are discussed. It is concluded that by using complex coordinate places where resonances occur, can be accurately identified. The resonance can be processed further for practical purposes, for example for the separation of atom. (RUW)

  18. Zeeman atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Loos-Vollebregt, M.T.C. de.

    1980-01-01

    A new method of background correction in atomic absorption spectroscopy has recently been introduced, based on the Zeeman splitting of spectral lines in a magnetic field. A theoretical analysis of the background correction capability observed in such instruments is presented. A Zeeman atomic absorption spectrometer utilizing a 50 Hz sine wave modulated magnetic field is described. (Auth.)

  19. Isotopes and atomic weights

    International Nuclear Information System (INIS)

    Zhang Qinglian

    1990-01-01

    A review of the chemical and mass spectrometric methods of determining the atomic weights of elements is presented. A, special discussion is devoted to the calibration of the mass spectrometer with highly enriched isotopes. It is illustrated by the recent work on europium. How to choose the candidate element for new atomic weight determination forms the last section of the article

  20. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  1. A combination method for simulation of secondary knock-on atoms of boron carbide induced by neutron irradiation in SPRR-300

    International Nuclear Information System (INIS)

    Wu, Jian-Chun; Feng, Qi-Jie; Liu, Xian-Kun; Zhan, Chang-Yong; Zou, Yu; Liu, Yao-Guang

    2016-01-01

    A multiscale sequence of simulation should be used to predict properties of materials under irradiation. Binary collision theory and molecular dynamics (MDs) method are commonly used to characterize the displacement cascades induced by neutrons in a material. In order to reduce the clock time spent for the MD simulation of damages induced by high-energy primary knock-on atoms (PKAs), the damage zones were split into sub-cascade according to the sub-cascade formation criteria. Two well-known codes, Geant4 and TRIM, were used to simulate high-energy PKA-induced cascades in B_4C and then produce the secondary knock-on atom (SKA) energy spectrum. It has been found that both high-energy primary knock-on B and C atoms move a long range in the boron carbide. These atoms produce sub-cascades at the tip of trajectory. The energy received by most of the SKAs is <10 keV, which can be used as input to reduce the clock time spent for MD simulation.

  2. Atomic and molecular sciences

    International Nuclear Information System (INIS)

    Lane, N.F.

    1989-01-01

    The theoretical atomic and molecular physics program at Rice University addresses basic questions about the collision dynamics of electrons, atoms, ions and molecules, emphasizing processes related to possible new energy technologies and other applications. The program focuses on inelastic collision processes that are important in understanding energy and ionization balance in disturbed gases and plasmas. Emphasis is placed on systems and processes where some experimental information is available or where theoretical results may be expected to stimulate new measurements. Examples of current projects include: excitation and charge-transfer processes; orientation and alignment of excited states following collisions; Rydberg atom collisions with atoms and molecules; Penning ionization and ion-pair formation in atom-atom collisions; electron-impact ionization in dense, high-temperature plasmas; electron-molecule collisions; and related topics

  3. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant

    2015-01-01

    Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

  4. Selected nutrient contents, fatty acid composition, including conjugated linoleic acid, and retention values in separable lean from lamb rib loins as affected by external fat and cooking method.

    Science.gov (United States)

    Badiani, Anna; Montellato, Lara; Bochicchio, Davide; Anfossi, Paola; Zanardi, Emanuela; Maranesi, Magda

    2004-08-11

    Proximate composition and fatty acid profile, conjugated linoleic acid (CLA) isomers included, were determined in separable lean of raw and cooked lamb rib loins. The cooking methods compared, which were also investigated for cooking yields and true nutrient retention values, were dry heating of fat-on cuts and moist heating of fat-off cuts; the latter method was tested as a sort of dietetic approach against the more traditional former type. With significantly (P cooking losses, dry heating of fat-on rib-loins produced slightly (although only rarely significantly) higher retention values for all of the nutrients considered, including CLA isomers. On the basis of the retention values obtained, both techniques led to a minimum migration of lipids into the separable lean, which was higher (P cooking of the class of CLA isomers (including that of the nutritionally most important isomer cis-9,trans-11) was more similar to that of the monounsaturated than the polyunsaturated fatty acids.

  5. Trace mercury determination in drinking and natural water after preconcentration and separation by DLLME-SFO method coupled with cold vapor atomic absorption spectrometry

    OpenAIRE

    Abdollahi Atousa; Amirkavehei Mooud; Gheisari Mohammad Mehdi; Tadayon Fariba

    2014-01-01

    A novel dispersive liquid–liquid microextraction based on solidification of floating organic drop (DLLME-SFO) for simultaneous separation/preconcentration of ultra trace amounts of mercury was used. A method based on amalgamation was used for collection of gaseous mercury on gold coated sand (Gold trap). The concentration of mercury was determined by cold vapor atomic absorption spectrometry (CV-AAS). The DLLME-SFO behavior of mercury by using dithizone as complexing agent was systematically ...

  6. Hyperfine structure investigation of the first excited state 4Isub(13/2) (5,418-1) in Holmium-165 by the atomic beam resonance method

    International Nuclear Information System (INIS)

    Aldenhoven, R.

    1976-01-01

    By the method of atomic beam resonance the hyperfine structure of the first excited state 4 Isub(13/2) (5418 cm -1 ) of 165 Holmium was studied for the first time. Using a suitable ΔF = 0 transition, the gsub(J)-factor was measured. After a determination of estimates for the hyperfine constants A and B from two suitably chosen ΔF = 0 transitions, the hyperfine splittings have been measured. (orig./WL) [de

  7. Chemical methods of rock analysis

    National Research Council Canada - National Science Library

    Jeffery, P. G; Hutchison, D

    1981-01-01

    .... Such methods include those based upon spectrophotometry, flame emission spectrometry and atomic absorption spectroscopy, as well as gravimetry, titrimetry and the use of ion-selective electrodes...

  8. Theoretical studies of atomic transitions. Progress report, March 15, 1985-March 14, 1986

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1986-01-01

    A brief description of the research program for atomic studies is given. The program includes an effort to combine the Multi-Configuration Hartree-Fock (MCHF) method with Many-Body Perturbation Theory and the development of a database system for atomic data generated by the atomic structure package. 6 refs

  9. Element selective detection of molecular species applying chromatographic techniques and diode laser atomic absorption spectrometry.

    Science.gov (United States)

    Kunze, K; Zybin, A; Koch, J; Franzke, J; Miclea, M; Niemax, K

    2004-12-01

    Tunable diode laser atomic absorption spectroscopy (DLAAS) combined with separation techniques and atomization in plasmas and flames is presented as a powerful method for analysis of molecular species. The analytical figures of merit of the technique are demonstrated by the measurement of Cr(VI) and Mn compounds, as well as molecular species including halogen atoms, hydrogen, carbon and sulfur.

  10. Validation of a method to quantify chromium, cadmium, manganese, nickel and lead in human whole blood, urine, saliva and hair samples by electrothermal atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Olmedo, P.; Pla, A.; Hernandez, A.F.; Lopez-Guarnido, O.; Rodrigo, L.; Gil, F.

    2010-01-01

    For biological monitoring of heavy metal exposure in occupational toxicology, usually whole blood and urine samples are the most widely used and accepted matrix to assess internal xenobiotic exposure. Hair samples and saliva are also of interest in occupational and environmental health surveys but procedures for the determination of metals in saliva and hair are very scarce and to our knowledge there is no validation of a method to quantify Cr, Cd, Mn, Ni and Pb in four different human biological materials (whole blood, urine, saliva and axilary hair) by electrothermal atomization atomic absorption spectrometry (ETAAS). In the present study, quantification methods for the determination of Cr, Cd, Mn, Ni and Pb in whole blood, urine, saliva and axilary hair were validated according to the EU common standards. Pyrolisis and atomization temperatures have been determined. The main parameters evaluated were: detection and quantification limits, linearity range, repeatability, reproducibility, recovery and uncertainty. Accuracy of the methods was tested with the whole blood, urine and hair certified reference materials and recoveries of the spiked samples were acceptable ranged from 96.3 to 107.8%.

  11. Validation of a method to quantify chromium, cadmium, manganese, nickel and lead in human whole blood, urine, saliva and hair samples by electrothermal atomic absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Olmedo, P.; Pla, A.; Hernandez, A.F.; Lopez-Guarnido, O.; Rodrigo, L. [Department of Legal Medicine and Toxicology, University of Granada, School of Medicine (Spain); Gil, F., E-mail: fgil@ugr.es [Department of Legal Medicine and Toxicology, University of Granada, School of Medicine (Spain)

    2010-02-05

    For biological monitoring of heavy metal exposure in occupational toxicology, usually whole blood and urine samples are the most widely used and accepted matrix to assess internal xenobiotic exposure. Hair samples and saliva are also of interest in occupational and environmental health surveys but procedures for the determination of metals in saliva and hair are very scarce and to our knowledge there is no validation of a method to quantify Cr, Cd, Mn, Ni and Pb in four different human biological materials (whole blood, urine, saliva and axilary hair) by electrothermal atomization atomic absorption spectrometry (ETAAS). In the present study, quantification methods for the determination of Cr, Cd, Mn, Ni and Pb in whole blood, urine, saliva and axilary hair were validated according to the EU common standards. Pyrolisis and atomization temperatures have been determined. The main parameters evaluated were: detection and quantification limits, linearity range, repeatability, reproducibility, recovery and uncertainty. Accuracy of the methods was tested with the whole blood, urine and hair certified reference materials and recoveries of the spiked samples were acceptable ranged from 96.3 to 107.8%.

  12. Low-temperature SiON films deposited by plasma-enhanced atomic layer deposition method using activated silicon precursor

    Energy Technology Data Exchange (ETDEWEB)

    Suh, Sungin; Kim, Jun-Rae; Kim, Seongkyung; Hwang, Cheol Seong; Kim, Hyeong Joon, E-mail: thinfilm@snu.ac.kr [Department of Materials Science and Engineering with Inter-University Semiconductor Research Center (ISRC), Seoul National University, 599 Gwanak-ro, Gwanak-gu, Seoul 08826 (Korea, Republic of); Ryu, Seung Wook, E-mail: tazryu78@gmail.com [Department of Electrical Engineering, Stanford University, Stanford, California 94305-2311 (United States); Cho, Seongjae [Department of Electronic Engineering and New Technology Component & Material Research Center (NCMRC), Gachon University, Seongnam-si, Gyeonggi-do 13120 (Korea, Republic of)

    2016-01-15

    It has not been an easy task to deposit SiN at low temperature by conventional plasma-enhanced atomic layer deposition (PE-ALD) since Si organic precursors generally have high activation energy for adsorption of the Si atoms on the Si-N networks. In this work, in order to achieve successful deposition of SiN film at low temperature, the plasma processing steps in the PE-ALD have been modified for easier activation of Si precursors. In this modification, the efficiency of chemisorption of Si precursor has been improved by additional plasma steps after purging of the Si precursor. As the result, the SiN films prepared by the modified PE-ALD processes demonstrated higher purity of Si and N atoms with unwanted impurities such as C and O having below 10 at. % and Si-rich films could be formed consequently. Also, a very high step coverage ratio of 97% was obtained. Furthermore, the process-optimized SiN film showed a permissible charge-trapping capability with a wide memory window of 3.1 V when a capacitor structure was fabricated and measured with an insertion of the SiN film as the charge-trap layer. The modified PE-ALD process using the activated Si precursor would be one of the most practical and promising solutions for SiN deposition with lower thermal budget and higher cost-effectiveness.

  13. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

    Science.gov (United States)

    Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G

    2013-01-07

    We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

  14. Measure Guideline: Summary of Interior Ducts in New Construction, Including an Efficient, Affordable Method to Install Fur-Down Interior Ducts

    Energy Technology Data Exchange (ETDEWEB)

    Beal, D.; McIlvaine , J.; Fonorow, K.; Martin, E.

    2011-11-01

    This document illustrates guidelines for the efficient installation of interior duct systems in new housing, including the fur-up chase method, the fur-down chase method, and interior ducts positioned in sealed attics or sealed crawl spaces. This document illustrates guidelines for the efficient installation of interior duct systems in new housing. Interior ducts result from bringing the duct work inside a home's thermal and air barrier. Architects, designers, builders, and new home buyers should thoroughly investigate any opportunity for energy savings that is as easy to implement during construction, such as the opportunity to construct interior duct work. In addition to enhanced energy efficiency, interior ductwork results in other important advantages, such as improved indoor air quality, increased system durability and increased homeowner comfort. While the advantages of well-designed and constructed interior duct systems are recognized, the implementation of this approach has not gained a significant market acceptance. This guideline describes a variety of methods to create interior ducts including the fur-up chase method, the fur-down chase method, and interior ducts positioned in sealed attics or sealed crawl spaces. As communication of the intent of an interior duct system, and collaboration on its construction are paramount to success, this guideline details the critical design, planning, construction, inspection, and verification steps that must be taken. Involved in this process are individuals from the design team; sales/marketing team; and mechanical, insulation, plumbing, electrical, framing, drywall and solar contractors.

  15. Method Of Bonding A Metal Connection To An Electrode Including A Core Having A Fiber Or Foam Type Structure For An Electrochemical Cell, An

    Science.gov (United States)

    Loustau, Marie-Therese; Verhoog, Roelof; Precigout, Claude

    1996-09-24

    A method of bonding a metal connection to an electrode including a core having a fiber or foam-type structure for an electrochemical cell, in which method at least one metal strip is pressed against one edge of the core and is welded thereto under compression, wherein, at least in line with the region in which said strip is welded to the core, which is referred to as the "main core", a retaining core of a type analogous to that of the main core is disposed prior to the welding.

  16. Atom-atom collision cascades localization

    International Nuclear Information System (INIS)

    Kirsanov, V.V.

    1980-01-01

    The presence of an impurity and thermal vibration influence on the atom-atom collision cascade development is analysed by the computer simulation method (the modificated dynamic model). It is discovered that the relatively low energetic cascades are localized with the temperature increase of an irradiated crystal. On the basis of the given effect the mechanism of splitting of the high energetic cascades into subcascades is proposed. It accounts for two factors: the primary knocked atom energy and the irradiated crystal temperature. Introduction of an impurity also localizes the cascades independently from the impurity atom mass. The cascades localization leads to intensification of the process of annealing in the cascades and reduction of the post-cascade vacancy cluster sizes. (author)

  17. Electron scattering by hydrogen atoms

    International Nuclear Information System (INIS)

    Fujii, D.H.

    1981-02-01

    A variational method to calculate the differential cross section of the electron-hydrogen atom scattering process is presented. The second Born approximation is calculated, through a variational calculation using the energy and electronic charge simultaneously as parameters, in order to calculate the differential cross section which is written in a fractional form according to the Schwinger variational principle. Effects due to the electron change are included in the calculations. (L.C.) [pt

  18. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald

    2017-01-01

    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  19. Micro-sampling method based on high-resolution continuum source graphite furnace atomic absorption spectrometry for calcium determination in blood and mitochondrial suspensions.

    Science.gov (United States)

    Gómez-Nieto, Beatriz; Gismera, Mª Jesús; Sevilla, Mª Teresa; Satrústegui, Jorgina; Procopio, Jesús R

    2017-08-01

    A micro-sampling and straightforward method based on high resolution continuum source atomic absorption spectrometry (HR-CS AAS) was developed to determine extracellular and intracellular Ca in samples of interest in clinical and biomedical analysis. Solid sampling platforms were used to introduce the micro-samples into the graphite furnace atomizer. The secondary absorption line for Ca, located at 239.856nm, was selected to carry out the measurements. Experimental parameters such as pyrolysis and atomization temperatures and the amount of sample introduced for the measurements were optimized. Calibration was performed using aqueous standards and the approach to measure at the wings of the absorption lines was employed for the expansion of the linear response range. The limit of detection was of 0.02mgL -1 Ca (0.39ng Ca) and the upper limit of linear range was increased up to 8.0mgL -1 Ca (160ng Ca). The proposed method was used to determine Ca in mitochondrial suspensions and whole blood samples with successful results. Adequate recoveries (within 91-107%) were obtained in the tests performed for validation purposes. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. A sensitive multi-residue method for the determination of 35 micropollutants including pharmaceuticals, iodinated contrast media and pesticides in water.

    Science.gov (United States)

    Valls-Cantenys, Carme; Scheurer, Marco; Iglesias, Mònica; Sacher, Frank; Brauch, Heinz-Jürgen; Salvadó, Victoria

    2016-09-01

    A sensitive, multi-residue method using solid-phase extraction followed by liquid chromatography-tandem mass spectrometry (LC-MS/MS) was developed to determine a representative group of 35 analytes, including corrosion inhibitors, pesticides and pharmaceuticals such as analgesic and anti-inflammatory drugs, five iodinated contrast media, β-blockers and some of their metabolites and transformation products in water samples. Few other methods are capable of determining such a broad range of contrast media together with other analytes. We studied the parameters affecting the extraction of the target analytes, including sorbent selection and extraction conditions, their chromatographic separation (mobile phase composition and column) and detection conditions using two ionisation sources: electrospray ionisation (ESI) and atmospheric pressure chemical ionisation (APCI). In order to correct matrix effects, a total of 20 surrogate/internal standards were used. ESI was found to have better sensitivity than APCI. Recoveries ranging from 79 to 134 % for tap water and 66 to 144 % for surface water were obtained. Intra-day precision, calculated as relative standard deviation, was below 34 % for tap water and below 21 % for surface water, groundwater and effluent wastewater. Method quantification limits (MQL) were in the low ng L(-1) range, except for the contrast agents iomeprol, amidotrizoic acid and iohexol (22, 25.5 and 17.9 ng L(-1), respectively). Finally, the method was applied to the analysis of 56 real water samples as part of the validation procedure. All of the compounds were detected in at least some of the water samples analysed. Graphical Abstract Multi-residue method for the determination of micropollutants including pharmaceuticals, iodinated contrast media and pesticides in waters by LC-MS/MS.